USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 hydrogens (3 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 32 HIS : no HD1:sc= 0.0667 X(o=0.14,f=-0.068) USER MOD Set 1.2: B 50 TYR OH : rot -140:sc= 0.0759 USER MOD Single : A 19 MET CE :methyl -157:sc= -5.71! (180deg=-6.52!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 50:sc= -2.35 USER MOD Single : A 23 SER OG : rot 180:sc= -0.69 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.98 K(o=-2,f=-1.4!) USER MOD Single : A 28 TYR OH : rot -100:sc= -6.32! USER MOD Single : A 31 ASN : amide:sc= -9.66! C(o=-9.7!,f=-21!) USER MOD Single : A 35 GLN : amide:sc= -2.74! C(o=-2.7!,f=-3.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.87 USER MOD Single : A 37 THR OG1 : rot -108:sc= -0.382 USER MOD Single : A 38 THR OG1 : rot -101:sc= 0.0205 USER MOD Single : A 40 GLN : amide:sc= -0.057 X(o=-0.057,f=-0.087) USER MOD Single : A 44 LYS NZ :NH3+ 147:sc= 1 (180deg=0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 2.398 -14.288 13.638 1.00 0.00 N ATOM 2 CA PHE A 5 2.574 -15.720 13.262 1.00 0.00 C ATOM 3 C PHE A 5 2.767 -15.851 11.749 1.00 0.00 C ATOM 4 O PHE A 5 1.829 -16.083 11.011 1.00 0.00 O ATOM 5 CB PHE A 5 1.281 -16.407 13.700 1.00 0.00 C ATOM 6 CG PHE A 5 1.580 -17.828 14.114 1.00 0.00 C ATOM 7 CD1 PHE A 5 2.103 -18.733 13.183 1.00 0.00 C ATOM 8 CD2 PHE A 5 1.334 -18.240 15.429 1.00 0.00 C ATOM 9 CE1 PHE A 5 2.381 -20.050 13.566 1.00 0.00 C ATOM 10 CE2 PHE A 5 1.612 -19.558 15.813 1.00 0.00 C ATOM 11 CZ PHE A 5 2.135 -20.463 14.882 1.00 0.00 C ATOM 0 HA PHE A 5 3.451 -16.165 13.732 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.831 -15.862 14.530 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.558 -16.399 12.884 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.292 -18.415 12.168 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.930 -17.542 16.147 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.785 -20.748 12.847 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.423 -19.876 16.828 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.349 -21.479 15.178 1.00 0.00 H new ATOM 21 N GLU A 6 3.976 -15.703 11.280 1.00 0.00 N ATOM 22 CA GLU A 6 4.228 -15.819 9.815 1.00 0.00 C ATOM 23 C GLU A 6 3.296 -14.880 9.042 1.00 0.00 C ATOM 24 O GLU A 6 2.542 -14.124 9.620 1.00 0.00 O ATOM 25 CB GLU A 6 3.922 -17.277 9.473 1.00 0.00 C ATOM 26 CG GLU A 6 5.097 -17.876 8.696 1.00 0.00 C ATOM 27 CD GLU A 6 4.581 -18.966 7.753 1.00 0.00 C ATOM 28 OE1 GLU A 6 3.523 -19.506 8.027 1.00 0.00 O ATOM 29 OE2 GLU A 6 5.254 -19.240 6.773 1.00 0.00 O ATOM 0 H GLU A 6 4.800 -15.507 11.848 1.00 0.00 H new ATOM 0 HA GLU A 6 5.249 -15.544 9.549 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.747 -17.847 10.386 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.010 -17.339 8.879 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.605 -17.098 8.126 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.829 -18.294 9.387 1.00 0.00 H new ATOM 36 N ILE A 7 3.343 -14.924 7.739 1.00 0.00 N ATOM 37 CA ILE A 7 2.461 -14.035 6.930 1.00 0.00 C ATOM 38 C ILE A 7 1.342 -14.854 6.273 1.00 0.00 C ATOM 39 O ILE A 7 1.553 -15.987 5.888 1.00 0.00 O ATOM 40 CB ILE A 7 3.379 -13.431 5.867 1.00 0.00 C ATOM 41 CG1 ILE A 7 4.439 -12.560 6.544 1.00 0.00 C ATOM 42 CG2 ILE A 7 2.554 -12.571 4.906 1.00 0.00 C ATOM 43 CD1 ILE A 7 3.754 -11.430 7.316 1.00 0.00 C ATOM 0 H ILE A 7 3.954 -15.537 7.199 1.00 0.00 H new ATOM 0 HA ILE A 7 1.978 -13.268 7.536 1.00 0.00 H new ATOM 0 HB ILE A 7 3.865 -14.233 5.311 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.043 -13.164 7.222 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.116 -12.146 5.797 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.209 -12.141 4.149 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.798 -13.189 4.423 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.067 -11.770 5.462 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.509 -10.809 7.799 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.170 -10.821 6.627 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.095 -11.854 8.073 1.00 0.00 H new ATOM 55 N PRO A 8 0.180 -14.255 6.165 1.00 0.00 N ATOM 56 CA PRO A 8 -0.974 -14.951 5.546 1.00 0.00 C ATOM 57 C PRO A 8 -0.772 -15.079 4.034 1.00 0.00 C ATOM 58 O PRO A 8 0.187 -14.577 3.482 1.00 0.00 O ATOM 59 CB PRO A 8 -2.158 -14.041 5.862 1.00 0.00 C ATOM 60 CG PRO A 8 -1.559 -12.684 6.057 1.00 0.00 C ATOM 61 CD PRO A 8 -0.169 -12.892 6.601 1.00 0.00 C ATOM 0 HA PRO A 8 -1.113 -15.965 5.921 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.883 -14.040 5.048 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.684 -14.373 6.757 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.527 -12.137 5.115 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.160 -12.093 6.748 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.530 -12.155 6.206 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.147 -12.802 7.687 1.00 0.00 H new ATOM 69 N ASP A 9 -1.667 -15.748 3.359 1.00 0.00 N ATOM 70 CA ASP A 9 -1.523 -15.907 1.884 1.00 0.00 C ATOM 71 C ASP A 9 -2.850 -15.604 1.185 1.00 0.00 C ATOM 72 O ASP A 9 -3.442 -16.460 0.556 1.00 0.00 O ATOM 73 CB ASP A 9 -1.131 -17.371 1.681 1.00 0.00 C ATOM 74 CG ASP A 9 -0.358 -17.515 0.369 1.00 0.00 C ATOM 75 OD1 ASP A 9 -0.957 -17.318 -0.675 1.00 0.00 O ATOM 76 OD2 ASP A 9 0.822 -17.821 0.430 1.00 0.00 O ATOM 0 H ASP A 9 -2.491 -16.191 3.765 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.783 -15.224 1.466 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.519 -17.714 2.515 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.023 -17.998 1.661 1.00 0.00 H new ATOM 81 N ASP A 10 -3.323 -14.392 1.287 1.00 0.00 N ATOM 82 CA ASP A 10 -4.612 -14.037 0.627 1.00 0.00 C ATOM 83 C ASP A 10 -4.433 -12.789 -0.245 1.00 0.00 C ATOM 84 O ASP A 10 -4.238 -12.879 -1.440 1.00 0.00 O ATOM 85 CB ASP A 10 -5.584 -13.762 1.774 1.00 0.00 C ATOM 86 CG ASP A 10 -6.591 -14.910 1.877 1.00 0.00 C ATOM 87 OD1 ASP A 10 -6.263 -16.000 1.435 1.00 0.00 O ATOM 88 OD2 ASP A 10 -7.671 -14.681 2.396 1.00 0.00 O ATOM 0 H ASP A 10 -2.873 -13.633 1.798 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.974 -14.830 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.037 -13.659 2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.106 -12.820 1.604 1.00 0.00 H new ATOM 93 N VAL A 11 -4.499 -11.625 0.343 1.00 0.00 N ATOM 94 CA VAL A 11 -4.334 -10.377 -0.455 1.00 0.00 C ATOM 95 C VAL A 11 -3.542 -9.337 0.349 1.00 0.00 C ATOM 96 O VAL A 11 -3.725 -9.214 1.543 1.00 0.00 O ATOM 97 CB VAL A 11 -5.758 -9.885 -0.713 1.00 0.00 C ATOM 98 CG1 VAL A 11 -6.490 -9.717 0.621 1.00 0.00 C ATOM 99 CG2 VAL A 11 -5.710 -8.540 -1.440 1.00 0.00 C ATOM 0 H VAL A 11 -4.660 -11.485 1.340 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.786 -10.546 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.287 -10.612 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.505 -9.366 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.525 -10.675 1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.961 -8.990 1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.726 -8.189 -1.624 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.181 -7.812 -0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.189 -8.658 -2.390 1.00 0.00 H new ATOM 109 N PRO A 12 -2.682 -8.614 -0.332 1.00 0.00 N ATOM 110 CA PRO A 12 -1.866 -7.578 0.347 1.00 0.00 C ATOM 111 C PRO A 12 -2.734 -6.368 0.705 1.00 0.00 C ATOM 112 O PRO A 12 -2.759 -5.922 1.836 1.00 0.00 O ATOM 113 CB PRO A 12 -0.818 -7.204 -0.696 1.00 0.00 C ATOM 114 CG PRO A 12 -1.442 -7.543 -2.013 1.00 0.00 C ATOM 115 CD PRO A 12 -2.392 -8.688 -1.772 1.00 0.00 C ATOM 0 HA PRO A 12 -1.424 -7.925 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.566 -6.145 -0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.107 -7.760 -0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.972 -6.682 -2.421 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.679 -7.822 -2.740 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.299 -8.586 -2.367 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.941 -9.644 -2.040 1.00 0.00 H new ATOM 123 N LEU A 13 -3.445 -5.834 -0.250 1.00 0.00 N ATOM 124 CA LEU A 13 -4.312 -4.653 0.034 1.00 0.00 C ATOM 125 C LEU A 13 -5.764 -4.960 -0.361 1.00 0.00 C ATOM 126 O LEU A 13 -6.004 -5.716 -1.281 1.00 0.00 O ATOM 127 CB LEU A 13 -3.740 -3.528 -0.828 1.00 0.00 C ATOM 128 CG LEU A 13 -2.291 -3.255 -0.414 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.339 -3.950 -1.389 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.027 -1.749 -0.432 1.00 0.00 C ATOM 0 H LEU A 13 -3.464 -6.164 -1.215 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.322 -4.386 1.091 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.783 -3.805 -1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.339 -2.625 -0.711 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.126 -3.640 0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.308 -3.755 -1.093 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.523 -5.024 -1.374 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.506 -3.567 -2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.995 -1.557 -0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.195 -1.362 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.702 -1.253 0.265 1.00 0.00 H new ATOM 142 N PRO A 14 -6.691 -4.367 0.355 1.00 0.00 N ATOM 143 CA PRO A 14 -8.130 -4.595 0.066 1.00 0.00 C ATOM 144 C PRO A 14 -8.543 -3.898 -1.234 1.00 0.00 C ATOM 145 O PRO A 14 -7.714 -3.528 -2.042 1.00 0.00 O ATOM 146 CB PRO A 14 -8.840 -3.978 1.267 1.00 0.00 C ATOM 147 CG PRO A 14 -7.887 -2.955 1.798 1.00 0.00 C ATOM 148 CD PRO A 14 -6.496 -3.441 1.481 1.00 0.00 C ATOM 0 HA PRO A 14 -8.373 -5.648 -0.072 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.786 -3.522 0.975 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.069 -4.732 2.020 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.070 -1.983 1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.016 -2.829 2.873 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.837 -2.616 1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.044 -3.942 2.337 1.00 0.00 H new ATOM 156 N ALA A 15 -9.820 -3.722 -1.442 1.00 0.00 N ATOM 157 CA ALA A 15 -10.289 -3.055 -2.692 1.00 0.00 C ATOM 158 C ALA A 15 -10.012 -1.550 -2.629 1.00 0.00 C ATOM 159 O ALA A 15 -9.707 -1.008 -1.587 1.00 0.00 O ATOM 160 CB ALA A 15 -11.794 -3.322 -2.741 1.00 0.00 C ATOM 0 H ALA A 15 -10.559 -4.011 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.778 -3.433 -3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.216 -2.862 -3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.972 -4.397 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.268 -2.897 -1.856 1.00 0.00 H new ATOM 166 N GLY A 16 -10.119 -0.873 -3.741 1.00 0.00 N ATOM 167 CA GLY A 16 -9.860 0.595 -3.747 1.00 0.00 C ATOM 168 C GLY A 16 -8.374 0.863 -3.482 1.00 0.00 C ATOM 169 O GLY A 16 -7.982 1.969 -3.171 1.00 0.00 O ATOM 0 H GLY A 16 -10.374 -1.273 -4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.150 1.020 -4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.468 1.084 -2.986 1.00 0.00 H new ATOM 173 N TRP A 17 -7.543 -0.140 -3.597 1.00 0.00 N ATOM 174 CA TRP A 17 -6.088 0.065 -3.345 1.00 0.00 C ATOM 175 C TRP A 17 -5.282 -0.190 -4.621 1.00 0.00 C ATOM 176 O TRP A 17 -5.582 -1.087 -5.383 1.00 0.00 O ATOM 177 CB TRP A 17 -5.734 -0.966 -2.280 1.00 0.00 C ATOM 178 CG TRP A 17 -5.866 -0.342 -0.935 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.963 -0.411 -0.149 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.889 0.450 -0.210 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.719 0.289 1.020 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.449 0.837 1.028 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.581 0.862 -0.507 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.730 1.610 1.942 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.857 1.638 0.407 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.428 2.011 1.627 1.00 0.00 C ATOM 0 H TRP A 17 -7.810 -1.090 -3.854 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.862 1.084 -3.029 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.393 -1.830 -2.360 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.716 -1.326 -2.429 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.880 -0.927 -0.393 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.392 0.388 1.780 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.130 0.579 -1.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.175 1.896 2.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.851 1.950 0.168 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.863 2.609 2.327 1.00 0.00 H new ATOM 197 N GLU A 18 -4.262 0.589 -4.863 1.00 0.00 N ATOM 198 CA GLU A 18 -3.452 0.374 -6.096 1.00 0.00 C ATOM 199 C GLU A 18 -1.955 0.471 -5.803 1.00 0.00 C ATOM 200 O GLU A 18 -1.397 1.554 -5.781 1.00 0.00 O ATOM 201 CB GLU A 18 -3.857 1.502 -7.046 1.00 0.00 C ATOM 202 CG GLU A 18 -4.481 0.910 -8.310 1.00 0.00 C ATOM 203 CD GLU A 18 -5.906 0.442 -8.008 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.774 1.292 -7.890 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.104 -0.756 -7.900 1.00 0.00 O ATOM 0 H GLU A 18 -3.957 1.358 -4.266 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.632 -0.617 -6.513 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.567 2.167 -6.555 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.985 2.103 -7.306 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.493 1.655 -9.105 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.880 0.073 -8.667 1.00 0.00 H new ATOM 212 N MET A 19 -1.282 -0.637 -5.610 1.00 0.00 N ATOM 213 CA MET A 19 0.179 -0.547 -5.368 1.00 0.00 C ATOM 214 C MET A 19 0.824 0.071 -6.599 1.00 0.00 C ATOM 215 O MET A 19 0.735 -0.448 -7.694 1.00 0.00 O ATOM 216 CB MET A 19 0.695 -1.968 -5.164 1.00 0.00 C ATOM 217 CG MET A 19 0.283 -2.862 -6.339 1.00 0.00 C ATOM 218 SD MET A 19 -0.068 -4.532 -5.735 1.00 0.00 S ATOM 219 CE MET A 19 -1.470 -4.110 -4.672 1.00 0.00 C ATOM 0 H MET A 19 -1.676 -1.578 -5.610 1.00 0.00 H new ATOM 0 HA MET A 19 0.411 0.063 -4.495 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.781 -1.957 -5.071 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.299 -2.375 -4.233 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.598 -2.450 -6.832 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.079 -2.893 -7.083 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.589 -4.876 -3.906 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.289 -3.146 -4.197 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.378 -4.054 -5.273 1.00 0.00 H new ATOM 229 N ALA A 20 1.457 1.183 -6.431 1.00 0.00 N ATOM 230 CA ALA A 20 2.096 1.856 -7.590 1.00 0.00 C ATOM 231 C ALA A 20 3.501 2.306 -7.199 1.00 0.00 C ATOM 232 O ALA A 20 4.047 1.851 -6.212 1.00 0.00 O ATOM 233 CB ALA A 20 1.185 3.049 -7.891 1.00 0.00 C ATOM 0 H ALA A 20 1.564 1.663 -5.537 1.00 0.00 H new ATOM 0 HA ALA A 20 2.205 1.211 -8.462 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.584 3.606 -8.739 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.184 2.691 -8.131 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.138 3.700 -7.018 1.00 0.00 H new ATOM 239 N LYS A 21 4.102 3.181 -7.955 1.00 0.00 N ATOM 240 CA LYS A 21 5.477 3.620 -7.592 1.00 0.00 C ATOM 241 C LYS A 21 5.553 5.136 -7.454 1.00 0.00 C ATOM 242 O LYS A 21 5.003 5.878 -8.244 1.00 0.00 O ATOM 243 CB LYS A 21 6.373 3.130 -8.729 1.00 0.00 C ATOM 244 CG LYS A 21 5.934 3.783 -10.043 1.00 0.00 C ATOM 245 CD LYS A 21 6.843 3.305 -11.177 1.00 0.00 C ATOM 246 CE LYS A 21 7.563 4.505 -11.795 1.00 0.00 C ATOM 247 NZ LYS A 21 8.859 4.590 -11.062 1.00 0.00 N ATOM 0 H LYS A 21 3.709 3.605 -8.795 1.00 0.00 H new ATOM 0 HA LYS A 21 5.786 3.213 -6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.414 3.376 -8.518 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.313 2.045 -8.812 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.897 3.527 -10.261 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.982 4.868 -9.956 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.570 2.588 -10.796 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.255 2.790 -11.936 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.722 4.364 -12.864 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.981 5.419 -11.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.413 5.390 -11.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.676 4.731 -10.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.393 3.708 -11.198 1.00 0.00 H new ATOM 261 N THR A 22 6.231 5.597 -6.439 1.00 0.00 N ATOM 262 CA THR A 22 6.347 7.065 -6.226 1.00 0.00 C ATOM 263 C THR A 22 7.792 7.442 -5.904 1.00 0.00 C ATOM 264 O THR A 22 8.717 6.713 -6.196 1.00 0.00 O ATOM 265 CB THR A 22 5.441 7.360 -5.030 1.00 0.00 C ATOM 266 OG1 THR A 22 5.431 8.760 -4.784 1.00 0.00 O ATOM 267 CG2 THR A 22 5.966 6.626 -3.791 1.00 0.00 C ATOM 0 H THR A 22 6.710 5.019 -5.748 1.00 0.00 H new ATOM 0 HA THR A 22 6.060 7.634 -7.110 1.00 0.00 H new ATOM 0 HB THR A 22 4.429 7.019 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.249 9.238 -5.620 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.318 6.838 -2.941 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.976 5.553 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.978 6.964 -3.569 1.00 0.00 H new ATOM 275 N SER A 23 7.980 8.578 -5.292 1.00 0.00 N ATOM 276 CA SER A 23 9.358 9.031 -4.928 1.00 0.00 C ATOM 277 C SER A 23 10.320 8.876 -6.118 1.00 0.00 C ATOM 278 O SER A 23 10.451 9.766 -6.934 1.00 0.00 O ATOM 279 CB SER A 23 9.773 8.134 -3.759 1.00 0.00 C ATOM 280 OG SER A 23 11.189 8.034 -3.719 1.00 0.00 O ATOM 0 H SER A 23 7.233 9.220 -5.025 1.00 0.00 H new ATOM 0 HA SER A 23 9.385 10.087 -4.658 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.400 8.545 -2.821 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.331 7.144 -3.871 1.00 0.00 H new ATOM 0 HG SER A 23 11.455 7.461 -2.970 1.00 0.00 H new ATOM 286 N SER A 24 10.994 7.758 -6.231 1.00 0.00 N ATOM 287 CA SER A 24 11.936 7.570 -7.373 1.00 0.00 C ATOM 288 C SER A 24 12.034 6.090 -7.744 1.00 0.00 C ATOM 289 O SER A 24 12.046 5.728 -8.904 1.00 0.00 O ATOM 290 CB SER A 24 13.282 8.089 -6.867 1.00 0.00 C ATOM 291 OG SER A 24 13.667 9.224 -7.627 1.00 0.00 O ATOM 0 H SER A 24 10.932 6.972 -5.584 1.00 0.00 H new ATOM 0 HA SER A 24 11.607 8.097 -8.269 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.209 8.352 -5.812 1.00 0.00 H new ATOM 0 HB3 SER A 24 14.039 7.309 -6.949 1.00 0.00 H new ATOM 0 HG SER A 24 14.529 9.558 -7.302 1.00 0.00 H new ATOM 297 N GLY A 25 12.104 5.238 -6.767 1.00 0.00 N ATOM 298 CA GLY A 25 12.201 3.778 -7.052 1.00 0.00 C ATOM 299 C GLY A 25 11.601 2.987 -5.887 1.00 0.00 C ATOM 300 O GLY A 25 12.133 1.978 -5.471 1.00 0.00 O ATOM 0 H GLY A 25 12.098 5.487 -5.778 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.673 3.542 -7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.243 3.494 -7.199 1.00 0.00 H new ATOM 304 N GLN A 26 10.495 3.436 -5.358 1.00 0.00 N ATOM 305 CA GLN A 26 9.862 2.708 -4.221 1.00 0.00 C ATOM 306 C GLN A 26 8.381 2.452 -4.518 1.00 0.00 C ATOM 307 O GLN A 26 7.678 3.318 -5.009 1.00 0.00 O ATOM 308 CB GLN A 26 10.013 3.641 -3.019 1.00 0.00 C ATOM 309 CG GLN A 26 11.127 3.122 -2.107 1.00 0.00 C ATOM 310 CD GLN A 26 12.478 3.635 -2.608 1.00 0.00 C ATOM 311 OE1 GLN A 26 13.063 3.063 -3.506 1.00 0.00 O ATOM 312 NE2 GLN A 26 13.002 4.698 -2.062 1.00 0.00 N ATOM 0 H GLN A 26 10.003 4.275 -5.664 1.00 0.00 H new ATOM 0 HA GLN A 26 10.324 1.737 -4.043 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.245 4.651 -3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.074 3.697 -2.468 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.957 3.454 -1.083 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.122 2.032 -2.094 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.511 5.179 -1.308 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.902 5.048 -2.389 1.00 0.00 H new ATOM 321 N ARG A 27 7.900 1.271 -4.227 1.00 0.00 N ATOM 322 CA ARG A 27 6.465 0.976 -4.499 1.00 0.00 C ATOM 323 C ARG A 27 5.588 1.494 -3.375 1.00 0.00 C ATOM 324 O ARG A 27 5.723 1.100 -2.234 1.00 0.00 O ATOM 325 CB ARG A 27 6.335 -0.546 -4.577 1.00 0.00 C ATOM 326 CG ARG A 27 6.100 -0.945 -6.032 1.00 0.00 C ATOM 327 CD ARG A 27 7.445 -1.090 -6.747 1.00 0.00 C ATOM 328 NE ARG A 27 7.564 -2.548 -7.046 1.00 0.00 N ATOM 329 CZ ARG A 27 6.888 -3.091 -8.032 1.00 0.00 C ATOM 330 NH1 ARG A 27 6.089 -2.371 -8.782 1.00 0.00 N ATOM 331 NH2 ARG A 27 7.012 -4.368 -8.269 1.00 0.00 N ATOM 0 H ARG A 27 8.435 0.505 -3.816 1.00 0.00 H new ATOM 0 HA ARG A 27 6.147 1.459 -5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.239 -1.022 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.508 -0.887 -3.954 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.549 -1.884 -6.078 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.490 -0.193 -6.532 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.473 -0.496 -7.660 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.266 -0.747 -6.118 1.00 0.00 H new ATOM 0 HE ARG A 27 8.179 -3.130 -6.477 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.985 -1.372 -8.604 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.572 -2.810 -9.544 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.630 -4.936 -7.690 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.491 -4.798 -9.033 1.00 0.00 H new ATOM 345 N TYR A 28 4.660 2.339 -3.696 1.00 0.00 N ATOM 346 CA TYR A 28 3.740 2.840 -2.649 1.00 0.00 C ATOM 347 C TYR A 28 2.380 2.217 -2.884 1.00 0.00 C ATOM 348 O TYR A 28 2.196 1.431 -3.795 1.00 0.00 O ATOM 349 CB TYR A 28 3.702 4.374 -2.790 1.00 0.00 C ATOM 350 CG TYR A 28 2.868 4.782 -3.987 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.447 4.815 -5.254 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.514 5.117 -3.828 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.684 5.181 -6.365 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.753 5.482 -4.943 1.00 0.00 C ATOM 355 CZ TYR A 28 1.344 5.513 -6.212 1.00 0.00 C ATOM 356 OH TYR A 28 0.610 5.873 -7.317 1.00 0.00 O ATOM 0 H TYR A 28 4.498 2.704 -4.634 1.00 0.00 H new ATOM 0 HA TYR A 28 4.059 2.580 -1.640 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.288 4.817 -1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.716 4.759 -2.899 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.488 4.557 -5.377 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.062 5.093 -2.848 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.137 5.206 -7.345 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.289 5.740 -4.825 1.00 0.00 H new ATOM 0 HH TYR A 28 0.536 6.849 -7.356 1.00 0.00 H new ATOM 366 N PHE A 29 1.435 2.546 -2.075 1.00 0.00 N ATOM 367 CA PHE A 29 0.099 1.958 -2.257 1.00 0.00 C ATOM 368 C PHE A 29 -0.932 3.067 -2.322 1.00 0.00 C ATOM 369 O PHE A 29 -1.342 3.640 -1.328 1.00 0.00 O ATOM 370 CB PHE A 29 -0.045 1.008 -1.074 1.00 0.00 C ATOM 371 CG PHE A 29 0.992 -0.074 -1.292 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.325 0.118 -0.894 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.628 -1.246 -1.956 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.281 -0.874 -1.158 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.585 -2.230 -2.224 1.00 0.00 C ATOM 376 CZ PHE A 29 2.909 -2.046 -1.826 1.00 0.00 C ATOM 0 H PHE A 29 1.528 3.197 -1.295 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.046 1.407 -3.186 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.123 1.528 -0.131 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.049 0.586 -1.030 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.613 1.027 -0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.397 -1.394 -2.264 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.305 -0.733 -0.845 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.298 -3.134 -2.740 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.646 -2.807 -2.033 1.00 0.00 H new ATOM 386 N LEU A 30 -1.309 3.384 -3.530 1.00 0.00 N ATOM 387 CA LEU A 30 -2.284 4.472 -3.777 1.00 0.00 C ATOM 388 C LEU A 30 -3.642 4.094 -3.181 1.00 0.00 C ATOM 389 O LEU A 30 -4.383 3.298 -3.729 1.00 0.00 O ATOM 390 CB LEU A 30 -2.330 4.567 -5.318 1.00 0.00 C ATOM 391 CG LEU A 30 -2.737 5.964 -5.852 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.460 7.107 -4.867 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.977 6.241 -7.142 1.00 0.00 C ATOM 0 H LEU A 30 -0.971 2.920 -4.373 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.016 5.424 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.349 4.309 -5.717 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.034 3.826 -5.697 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.815 5.935 -6.011 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.771 8.053 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.018 6.937 -3.946 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.394 7.144 -4.643 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.257 7.222 -7.526 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.905 6.221 -6.944 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.224 5.479 -7.881 1.00 0.00 H new ATOM 405 N ASN A 31 -3.954 4.660 -2.049 1.00 0.00 N ATOM 406 CA ASN A 31 -5.244 4.362 -1.370 1.00 0.00 C ATOM 407 C ASN A 31 -6.387 5.112 -2.062 1.00 0.00 C ATOM 408 O ASN A 31 -6.546 6.305 -1.898 1.00 0.00 O ATOM 409 CB ASN A 31 -5.033 4.872 0.062 1.00 0.00 C ATOM 410 CG ASN A 31 -6.352 4.885 0.833 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.326 5.460 0.394 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.417 4.280 1.985 1.00 0.00 N ATOM 0 H ASN A 31 -3.359 5.327 -1.558 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.511 3.306 -1.396 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.312 4.237 0.577 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.611 5.877 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.287 4.290 2.518 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.598 3.797 2.354 1.00 0.00 H new ATOM 419 N HIS A 32 -7.188 4.421 -2.825 1.00 0.00 N ATOM 420 CA HIS A 32 -8.323 5.101 -3.513 1.00 0.00 C ATOM 421 C HIS A 32 -9.514 5.206 -2.560 1.00 0.00 C ATOM 422 O HIS A 32 -10.345 6.083 -2.678 1.00 0.00 O ATOM 423 CB HIS A 32 -8.660 4.206 -4.707 1.00 0.00 C ATOM 424 CG HIS A 32 -8.677 5.034 -5.962 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.545 6.101 -6.133 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.937 4.964 -7.117 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.309 6.625 -7.350 1.00 0.00 C ATOM 428 NE2 HIS A 32 -8.338 5.970 -7.992 1.00 0.00 N ATOM 0 H HIS A 32 -7.107 3.420 -3.002 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.075 6.114 -3.830 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.924 3.407 -4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.630 3.732 -4.558 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.162 4.239 -7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.840 7.472 -7.758 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.970 6.165 -8.923 1.00 0.00 H new ATOM 436 N ILE A 33 -9.595 4.313 -1.617 1.00 0.00 N ATOM 437 CA ILE A 33 -10.727 4.347 -0.645 1.00 0.00 C ATOM 438 C ILE A 33 -10.817 5.724 0.018 1.00 0.00 C ATOM 439 O ILE A 33 -11.887 6.270 0.201 1.00 0.00 O ATOM 440 CB ILE A 33 -10.409 3.262 0.391 1.00 0.00 C ATOM 441 CG1 ILE A 33 -9.026 3.496 1.013 1.00 0.00 C ATOM 442 CG2 ILE A 33 -10.441 1.892 -0.287 1.00 0.00 C ATOM 443 CD1 ILE A 33 -8.725 2.384 2.022 1.00 0.00 C ATOM 0 H ILE A 33 -8.925 3.557 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.687 4.168 -1.129 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.156 3.302 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -8.263 3.511 0.234 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.997 4.467 1.507 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -10.215 1.118 0.446 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -11.432 1.717 -0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.699 1.863 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -7.743 2.550 2.464 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.482 2.390 2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -8.736 1.419 1.515 1.00 0.00 H new ATOM 455 N ASP A 34 -9.701 6.286 0.378 1.00 0.00 N ATOM 456 CA ASP A 34 -9.709 7.628 1.031 1.00 0.00 C ATOM 457 C ASP A 34 -8.738 8.580 0.317 1.00 0.00 C ATOM 458 O ASP A 34 -8.343 9.595 0.856 1.00 0.00 O ATOM 459 CB ASP A 34 -9.247 7.372 2.466 1.00 0.00 C ATOM 460 CG ASP A 34 -9.650 8.554 3.350 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.780 9.000 3.231 1.00 0.00 O ATOM 462 OD2 ASP A 34 -8.822 8.993 4.131 1.00 0.00 O ATOM 0 H ASP A 34 -8.777 5.874 0.249 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.693 8.096 0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.693 6.452 2.844 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.166 7.236 2.493 1.00 0.00 H new ATOM 467 N GLN A 35 -8.355 8.261 -0.891 1.00 0.00 N ATOM 468 CA GLN A 35 -7.417 9.150 -1.642 1.00 0.00 C ATOM 469 C GLN A 35 -6.145 9.412 -0.826 1.00 0.00 C ATOM 470 O GLN A 35 -6.055 10.374 -0.091 1.00 0.00 O ATOM 471 CB GLN A 35 -8.191 10.450 -1.858 1.00 0.00 C ATOM 472 CG GLN A 35 -9.057 10.324 -3.113 1.00 0.00 C ATOM 473 CD GLN A 35 -8.199 10.582 -4.353 1.00 0.00 C ATOM 474 OE1 GLN A 35 -7.292 11.390 -4.322 1.00 0.00 O ATOM 475 NE2 GLN A 35 -8.448 9.922 -5.452 1.00 0.00 N ATOM 0 H GLN A 35 -8.651 7.423 -1.391 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.096 8.701 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.817 10.662 -0.991 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.499 11.285 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.499 9.329 -3.164 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.880 11.037 -3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.209 9.244 -5.478 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.881 10.085 -6.284 1.00 0.00 H new ATOM 484 N THR A 36 -5.159 8.565 -0.960 1.00 0.00 N ATOM 485 CA THR A 36 -3.884 8.760 -0.204 1.00 0.00 C ATOM 486 C THR A 36 -2.811 7.807 -0.742 1.00 0.00 C ATOM 487 O THR A 36 -3.076 6.987 -1.595 1.00 0.00 O ATOM 488 CB THR A 36 -4.211 8.422 1.257 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.310 7.520 1.309 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.562 9.703 2.015 1.00 0.00 C ATOM 0 H THR A 36 -5.181 7.743 -1.563 1.00 0.00 H new ATOM 0 HA THR A 36 -3.502 9.776 -0.303 1.00 0.00 H new ATOM 0 HB THR A 36 -3.342 7.955 1.720 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.514 7.306 2.243 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.794 9.460 3.052 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.715 10.388 1.983 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.428 10.175 1.551 1.00 0.00 H new ATOM 498 N THR A 37 -1.605 7.901 -0.250 1.00 0.00 N ATOM 499 CA THR A 37 -0.528 6.984 -0.737 1.00 0.00 C ATOM 500 C THR A 37 0.332 6.513 0.434 1.00 0.00 C ATOM 501 O THR A 37 0.981 7.301 1.091 1.00 0.00 O ATOM 502 CB THR A 37 0.324 7.813 -1.701 1.00 0.00 C ATOM 503 OG1 THR A 37 0.954 8.865 -0.984 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.554 8.400 -2.801 1.00 0.00 C ATOM 0 H THR A 37 -1.317 8.569 0.465 1.00 0.00 H new ATOM 0 HA THR A 37 -0.945 6.100 -1.220 1.00 0.00 H new ATOM 0 HB THR A 37 1.080 7.172 -2.155 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.535 9.719 -1.220 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.061 8.988 -3.482 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.035 7.592 -3.352 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.316 9.040 -2.356 1.00 0.00 H new ATOM 512 N THR A 38 0.359 5.237 0.693 1.00 0.00 N ATOM 513 CA THR A 38 1.204 4.735 1.816 1.00 0.00 C ATOM 514 C THR A 38 2.224 3.732 1.279 1.00 0.00 C ATOM 515 O THR A 38 1.928 2.941 0.409 1.00 0.00 O ATOM 516 CB THR A 38 0.238 4.066 2.796 1.00 0.00 C ATOM 517 OG1 THR A 38 0.962 3.596 3.924 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.459 2.893 2.113 1.00 0.00 C ATOM 0 H THR A 38 -0.161 4.524 0.182 1.00 0.00 H new ATOM 0 HA THR A 38 1.763 5.533 2.305 1.00 0.00 H new ATOM 0 HB THR A 38 -0.510 4.790 3.117 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.111 2.631 3.838 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.146 2.419 2.814 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.015 3.254 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.286 2.166 1.788 1.00 0.00 H new ATOM 526 N TRP A 39 3.426 3.763 1.780 1.00 0.00 N ATOM 527 CA TRP A 39 4.458 2.810 1.278 1.00 0.00 C ATOM 528 C TRP A 39 4.096 1.384 1.707 1.00 0.00 C ATOM 529 O TRP A 39 4.322 0.434 0.986 1.00 0.00 O ATOM 530 CB TRP A 39 5.791 3.226 1.923 1.00 0.00 C ATOM 531 CG TRP A 39 6.000 4.714 1.860 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.708 5.578 2.863 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.568 5.523 0.782 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.047 6.858 2.467 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.584 6.877 1.199 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.065 5.225 -0.504 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.072 7.891 0.380 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.558 6.246 -1.327 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.564 7.575 -0.887 1.00 0.00 C ATOM 0 H TRP A 39 3.739 4.402 2.511 1.00 0.00 H new ATOM 0 HA TRP A 39 4.523 2.832 0.190 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.809 2.900 2.963 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.613 2.721 1.416 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.280 5.309 3.817 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.915 7.689 3.044 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.065 4.204 -0.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.070 8.915 0.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.937 6.006 -2.309 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.949 8.355 -1.527 1.00 0.00 H new ATOM 550 N GLN A 40 3.538 1.230 2.877 1.00 0.00 N ATOM 551 CA GLN A 40 3.166 -0.135 3.351 1.00 0.00 C ATOM 552 C GLN A 40 1.664 -0.369 3.162 1.00 0.00 C ATOM 553 O GLN A 40 0.921 0.536 2.839 1.00 0.00 O ATOM 554 CB GLN A 40 3.528 -0.150 4.836 1.00 0.00 C ATOM 555 CG GLN A 40 5.050 -0.172 4.990 1.00 0.00 C ATOM 556 CD GLN A 40 5.503 1.064 5.769 1.00 0.00 C ATOM 557 OE1 GLN A 40 6.335 1.819 5.304 1.00 0.00 O ATOM 558 NE2 GLN A 40 4.987 1.305 6.943 1.00 0.00 N ATOM 0 H GLN A 40 3.324 1.988 3.525 1.00 0.00 H new ATOM 0 HA GLN A 40 3.682 -0.920 2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.114 0.729 5.331 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.090 -1.024 5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.360 -1.077 5.512 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.525 -0.191 4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.289 0.672 7.333 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.282 2.127 7.471 1.00 0.00 H new ATOM 567 N ASP A 41 1.214 -1.577 3.360 1.00 0.00 N ATOM 568 CA ASP A 41 -0.237 -1.870 3.192 1.00 0.00 C ATOM 569 C ASP A 41 -0.936 -1.896 4.559 1.00 0.00 C ATOM 570 O ASP A 41 -0.306 -2.160 5.565 1.00 0.00 O ATOM 571 CB ASP A 41 -0.291 -3.250 2.537 1.00 0.00 C ATOM 572 CG ASP A 41 0.366 -4.278 3.461 1.00 0.00 C ATOM 573 OD1 ASP A 41 -0.184 -4.530 4.521 1.00 0.00 O ATOM 574 OD2 ASP A 41 1.406 -4.797 3.093 1.00 0.00 O ATOM 0 H ASP A 41 1.789 -2.375 3.631 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.743 -1.114 2.591 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.326 -3.531 2.340 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.222 -3.229 1.576 1.00 0.00 H new ATOM 579 N PRO A 42 -2.217 -1.620 4.554 1.00 0.00 N ATOM 580 CA PRO A 42 -2.994 -1.615 5.818 1.00 0.00 C ATOM 581 C PRO A 42 -3.204 -3.046 6.320 1.00 0.00 C ATOM 582 O PRO A 42 -3.444 -3.275 7.489 1.00 0.00 O ATOM 583 CB PRO A 42 -4.323 -0.978 5.423 1.00 0.00 C ATOM 584 CG PRO A 42 -4.453 -1.233 3.954 1.00 0.00 C ATOM 585 CD PRO A 42 -3.057 -1.289 3.391 1.00 0.00 C ATOM 0 HA PRO A 42 -2.495 -1.079 6.625 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.152 -1.420 5.975 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.329 0.090 5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.981 -2.169 3.770 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -5.030 -0.442 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.972 -2.044 2.609 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.767 -0.337 2.947 1.00 0.00 H new ATOM 593 N ARG A 43 -3.116 -4.011 5.445 1.00 0.00 N ATOM 594 CA ARG A 43 -3.311 -5.426 5.872 1.00 0.00 C ATOM 595 C ARG A 43 -2.121 -6.281 5.430 1.00 0.00 C ATOM 596 O ARG A 43 -1.787 -6.340 4.262 1.00 0.00 O ATOM 597 CB ARG A 43 -4.590 -5.879 5.168 1.00 0.00 C ATOM 598 CG ARG A 43 -5.703 -6.064 6.201 1.00 0.00 C ATOM 599 CD ARG A 43 -6.917 -6.713 5.531 1.00 0.00 C ATOM 600 NE ARG A 43 -7.660 -7.373 6.645 1.00 0.00 N ATOM 601 CZ ARG A 43 -7.192 -8.458 7.218 1.00 0.00 C ATOM 602 NH1 ARG A 43 -6.061 -8.993 6.830 1.00 0.00 N ATOM 603 NH2 ARG A 43 -7.865 -9.012 8.190 1.00 0.00 N ATOM 0 H ARG A 43 -2.918 -3.881 4.453 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.386 -5.524 6.955 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.889 -5.141 4.424 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.414 -6.814 4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.351 -6.687 7.023 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.981 -5.101 6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -7.536 -5.970 5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.612 -7.437 4.775 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.543 -6.976 6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.529 -8.567 6.071 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.712 -9.836 7.286 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.747 -8.602 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.509 -9.855 8.641 1.00 0.00 H new ATOM 617 N LYS A 44 -1.478 -6.943 6.352 1.00 0.00 N ATOM 618 CA LYS A 44 -0.310 -7.794 5.982 1.00 0.00 C ATOM 619 C LYS A 44 -0.592 -9.258 6.326 1.00 0.00 C ATOM 620 O LYS A 44 -1.101 -9.961 5.468 1.00 0.00 O ATOM 621 CB LYS A 44 0.850 -7.259 6.821 1.00 0.00 C ATOM 622 CG LYS A 44 2.176 -7.682 6.186 1.00 0.00 C ATOM 623 CD LYS A 44 2.391 -6.901 4.889 1.00 0.00 C ATOM 624 CE LYS A 44 3.006 -7.822 3.834 1.00 0.00 C ATOM 625 NZ LYS A 44 2.320 -7.457 2.562 1.00 0.00 N ATOM 626 OXT LYS A 44 -0.296 -9.653 7.443 1.00 0.00 O ATOM 0 H LYS A 44 -1.710 -6.932 7.345 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.092 -7.756 4.915 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.796 -6.172 6.885 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.783 -7.642 7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.998 -7.495 6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.169 -8.753 5.982 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.442 -6.503 4.530 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.046 -6.049 5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.083 -7.673 3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.845 -8.871 4.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.980 -7.573 1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.496 -8.076 2.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.005 -6.467 2.609 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 6.837 15.215 1.139 1.00 0.00 C HETATM 642 O ACE B 45 5.848 15.736 1.616 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.295 15.560 -0.280 1.00 0.00 C HETATM 0 H1 ACE B 45 8.302 15.976 -0.246 1.00 0.00 H new HETATM 0 H2 ACE B 45 7.296 14.658 -0.892 1.00 0.00 H new HETATM 0 H3 ACE B 45 6.614 16.292 -0.714 1.00 0.00 H new ATOM 647 N PRO B 46 7.576 14.340 1.765 1.00 0.00 N ATOM 648 CA PRO B 46 7.785 12.994 1.167 1.00 0.00 C ATOM 649 C PRO B 46 6.440 12.347 0.818 1.00 0.00 C ATOM 650 O PRO B 46 5.393 12.890 1.099 1.00 0.00 O ATOM 651 CB PRO B 46 8.492 12.209 2.266 1.00 0.00 C ATOM 652 CG PRO B 46 8.095 12.882 3.538 1.00 0.00 C ATOM 653 CD PRO B 46 7.837 14.331 3.211 1.00 0.00 C ATOM 0 HA PRO B 46 8.358 13.027 0.241 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.188 11.162 2.262 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.573 12.227 2.131 1.00 0.00 H new ATOM 0 HG2 PRO B 46 7.203 12.417 3.958 1.00 0.00 H new ATOM 0 HG3 PRO B 46 8.884 12.790 4.285 1.00 0.00 H new ATOM 0 HD2 PRO B 46 6.986 14.719 3.771 1.00 0.00 H new ATOM 0 HD3 PRO B 46 8.695 14.954 3.464 1.00 0.00 H new ATOM 661 N LEU B 47 6.472 11.187 0.207 1.00 0.00 N ATOM 662 CA LEU B 47 5.205 10.481 -0.172 1.00 0.00 C ATOM 663 C LEU B 47 4.385 11.333 -1.158 1.00 0.00 C ATOM 664 O LEU B 47 4.294 12.535 -1.008 1.00 0.00 O ATOM 665 CB LEU B 47 4.439 10.272 1.139 1.00 0.00 C ATOM 666 CG LEU B 47 3.253 9.339 0.893 1.00 0.00 C ATOM 667 CD1 LEU B 47 3.758 7.904 0.732 1.00 0.00 C ATOM 668 CD2 LEU B 47 2.291 9.412 2.080 1.00 0.00 C ATOM 0 H LEU B 47 7.328 10.694 -0.048 1.00 0.00 H new ATOM 0 HA LEU B 47 5.405 9.533 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU B 47 5.099 9.847 1.895 1.00 0.00 H new ATOM 0 HB3 LEU B 47 4.088 11.229 1.524 1.00 0.00 H new ATOM 0 HG LEU B 47 2.733 9.645 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU B 47 2.913 7.238 0.557 1.00 0.00 H new ATOM 0 HD12 LEU B 47 4.443 7.852 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU B 47 4.279 7.598 1.639 1.00 0.00 H new ATOM 0 HD21 LEU B 47 1.445 8.747 1.905 1.00 0.00 H new ATOM 0 HD22 LEU B 47 2.810 9.107 2.988 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.931 10.434 2.194 1.00 0.00 H new ATOM 680 N PRO B 48 3.814 10.682 -2.147 1.00 0.00 N ATOM 681 CA PRO B 48 3.006 11.406 -3.160 1.00 0.00 C ATOM 682 C PRO B 48 1.647 11.819 -2.575 1.00 0.00 C ATOM 683 O PRO B 48 0.832 10.973 -2.269 1.00 0.00 O ATOM 684 CB PRO B 48 2.812 10.375 -4.268 1.00 0.00 C ATOM 685 CG PRO B 48 2.940 9.049 -3.589 1.00 0.00 C ATOM 686 CD PRO B 48 3.866 9.236 -2.416 1.00 0.00 C ATOM 0 HA PRO B 48 3.485 12.322 -3.505 1.00 0.00 H new ATOM 0 HB2 PRO B 48 1.836 10.483 -4.742 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.561 10.491 -5.051 1.00 0.00 H new ATOM 0 HG2 PRO B 48 1.965 8.692 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.336 8.302 -4.276 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.538 8.658 -1.552 1.00 0.00 H new ATOM 0 HD3 PRO B 48 4.879 8.910 -2.652 1.00 0.00 H new ATOM 694 N PRO B 49 1.436 13.107 -2.444 1.00 0.00 N ATOM 695 CA PRO B 49 0.149 13.603 -1.898 1.00 0.00 C ATOM 696 C PRO B 49 -0.959 13.460 -2.948 1.00 0.00 C ATOM 697 O PRO B 49 -1.028 14.216 -3.896 1.00 0.00 O ATOM 698 CB PRO B 49 0.427 15.073 -1.601 1.00 0.00 C ATOM 699 CG PRO B 49 1.545 15.452 -2.521 1.00 0.00 C ATOM 700 CD PRO B 49 2.354 14.205 -2.779 1.00 0.00 C ATOM 0 HA PRO B 49 -0.186 13.053 -1.018 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.456 15.685 -1.781 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.708 15.218 -0.558 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.154 15.857 -3.455 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.166 16.227 -2.072 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.680 14.149 -3.818 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.251 14.177 -2.161 1.00 0.00 H new ATOM 708 N TYR B 50 -1.824 12.494 -2.789 1.00 0.00 N ATOM 709 CA TYR B 50 -2.924 12.306 -3.784 1.00 0.00 C ATOM 710 C TYR B 50 -3.669 13.625 -4.010 1.00 0.00 C ATOM 711 O TYR B 50 -3.555 14.167 -5.096 1.00 0.00 O ATOM 712 CB TYR B 50 -3.857 11.266 -3.156 1.00 0.00 C ATOM 713 CG TYR B 50 -4.482 10.408 -4.239 1.00 0.00 C ATOM 714 CD1 TYR B 50 -4.890 10.983 -5.452 1.00 0.00 C ATOM 715 CD2 TYR B 50 -4.656 9.036 -4.026 1.00 0.00 C ATOM 716 CE1 TYR B 50 -5.469 10.185 -6.446 1.00 0.00 C ATOM 717 CE2 TYR B 50 -5.236 8.238 -5.020 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.642 8.812 -6.230 1.00 0.00 C ATOM 719 OH TYR B 50 -6.213 8.027 -7.210 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.339 14.069 -3.091 1.00 0.00 O ATOM 0 H TYR B 50 -1.818 11.828 -2.016 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.548 11.984 -4.755 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -3.300 10.639 -2.460 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.637 11.765 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -4.757 12.042 -5.619 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -4.342 8.592 -3.093 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -5.782 10.628 -7.380 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -5.370 7.179 -4.853 1.00 0.00 H new ATOM 0 HH TYR B 50 -6.818 7.376 -6.797 1.00 0.00 H new TER 730 TYR B 50