USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 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= -1.46! X(o=-2.9!,f=-3.3) USER MOD Set 1.2: B 50 TYR OH : rot 39:sc= -1.42! USER MOD Single : A 19 MET CE :methyl -139:sc= -5.71! (180deg=-7.02!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -140:sc= -1.46 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot -23:sc= -5.14! USER MOD Single : A 31 ASN : amide:sc= -2.07 K(o=-2.1,f=-19!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.671 USER MOD Single : A 37 THR OG1 : rot -123:sc= -0.53 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 6.941 -17.332 15.270 1.00 0.00 N ATOM 2 CA PHE A 5 8.181 -16.572 14.937 1.00 0.00 C ATOM 3 C PHE A 5 7.832 -15.331 14.110 1.00 0.00 C ATOM 4 O PHE A 5 7.882 -15.349 12.896 1.00 0.00 O ATOM 5 CB PHE A 5 9.032 -17.541 14.116 1.00 0.00 C ATOM 6 CG PHE A 5 10.491 -17.338 14.449 1.00 0.00 C ATOM 7 CD1 PHE A 5 11.024 -16.044 14.495 1.00 0.00 C ATOM 8 CD2 PHE A 5 11.310 -18.441 14.711 1.00 0.00 C ATOM 9 CE1 PHE A 5 12.376 -15.854 14.805 1.00 0.00 C ATOM 10 CE2 PHE A 5 12.662 -18.252 15.020 1.00 0.00 C ATOM 11 CZ PHE A 5 13.195 -16.959 15.066 1.00 0.00 C ATOM 0 HA PHE A 5 8.705 -16.225 15.828 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.739 -18.569 14.329 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.865 -17.376 13.052 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.392 -15.192 14.291 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.899 -19.439 14.675 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.787 -14.856 14.843 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.294 -19.104 15.223 1.00 0.00 H new ATOM 0 HZ PHE A 5 14.239 -16.813 15.303 1.00 0.00 H new ATOM 21 N GLU A 6 7.481 -14.254 14.759 1.00 0.00 N ATOM 22 CA GLU A 6 7.131 -13.013 14.010 1.00 0.00 C ATOM 23 C GLU A 6 6.056 -13.315 12.961 1.00 0.00 C ATOM 24 O GLU A 6 5.582 -14.427 12.846 1.00 0.00 O ATOM 25 CB GLU A 6 8.431 -12.576 13.334 1.00 0.00 C ATOM 26 CG GLU A 6 8.640 -11.076 13.555 1.00 0.00 C ATOM 27 CD GLU A 6 10.139 -10.771 13.595 1.00 0.00 C ATOM 28 OE1 GLU A 6 10.842 -11.449 14.325 1.00 0.00 O ATOM 29 OE2 GLU A 6 10.558 -9.863 12.895 1.00 0.00 O ATOM 0 H GLU A 6 7.421 -14.180 15.775 1.00 0.00 H new ATOM 0 HA GLU A 6 6.731 -12.237 14.662 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.272 -13.136 13.743 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.391 -12.795 12.267 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.164 -10.510 12.755 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.170 -10.766 14.488 1.00 0.00 H new ATOM 36 N ILE A 7 5.668 -12.332 12.196 1.00 0.00 N ATOM 37 CA ILE A 7 4.625 -12.563 11.155 1.00 0.00 C ATOM 38 C ILE A 7 5.167 -12.189 9.768 1.00 0.00 C ATOM 39 O ILE A 7 5.915 -11.242 9.637 1.00 0.00 O ATOM 40 CB ILE A 7 3.467 -11.645 11.544 1.00 0.00 C ATOM 41 CG1 ILE A 7 3.936 -10.189 11.514 1.00 0.00 C ATOM 42 CG2 ILE A 7 2.989 -11.995 12.955 1.00 0.00 C ATOM 43 CD1 ILE A 7 3.173 -9.430 10.427 1.00 0.00 C ATOM 0 H ILE A 7 6.028 -11.379 12.246 1.00 0.00 H new ATOM 0 HA ILE A 7 4.317 -13.607 11.104 1.00 0.00 H new ATOM 0 HB ILE A 7 2.647 -11.778 10.838 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.769 -9.722 12.484 1.00 0.00 H new ATOM 0 HG13 ILE A 7 5.008 -10.145 11.319 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.163 -11.340 13.232 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.654 -13.032 12.979 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.809 -11.863 13.660 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.507 -8.393 10.405 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.363 -9.893 9.459 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.105 -9.463 10.642 1.00 0.00 H new ATOM 55 N PRO A 8 4.769 -12.947 8.773 1.00 0.00 N ATOM 56 CA PRO A 8 5.231 -12.677 7.389 1.00 0.00 C ATOM 57 C PRO A 8 4.543 -11.428 6.832 1.00 0.00 C ATOM 58 O PRO A 8 3.649 -10.875 7.439 1.00 0.00 O ATOM 59 CB PRO A 8 4.806 -13.921 6.618 1.00 0.00 C ATOM 60 CG PRO A 8 3.656 -14.484 7.393 1.00 0.00 C ATOM 61 CD PRO A 8 3.870 -14.109 8.837 1.00 0.00 C ATOM 0 HA PRO A 8 6.303 -12.489 7.324 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.511 -13.672 5.599 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.623 -14.639 6.547 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.711 -14.083 7.027 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.608 -15.567 7.279 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.930 -13.860 9.328 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.316 -14.928 9.400 1.00 0.00 H new ATOM 69 N ASP A 9 4.954 -10.980 5.675 1.00 0.00 N ATOM 70 CA ASP A 9 4.322 -9.768 5.078 1.00 0.00 C ATOM 71 C ASP A 9 3.600 -10.136 3.781 1.00 0.00 C ATOM 72 O ASP A 9 3.820 -9.540 2.746 1.00 0.00 O ATOM 73 CB ASP A 9 5.483 -8.815 4.795 1.00 0.00 C ATOM 74 CG ASP A 9 5.033 -7.373 5.042 1.00 0.00 C ATOM 75 OD1 ASP A 9 4.470 -6.786 4.132 1.00 0.00 O ATOM 76 OD2 ASP A 9 5.258 -6.883 6.136 1.00 0.00 O ATOM 0 H ASP A 9 5.699 -11.400 5.119 1.00 0.00 H new ATOM 0 HA ASP A 9 3.580 -9.320 5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.331 -9.057 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.819 -8.931 3.765 1.00 0.00 H new ATOM 81 N ASP A 10 2.738 -11.115 3.828 1.00 0.00 N ATOM 82 CA ASP A 10 2.002 -11.522 2.596 1.00 0.00 C ATOM 83 C ASP A 10 0.646 -10.811 2.526 1.00 0.00 C ATOM 84 O ASP A 10 0.047 -10.705 1.475 1.00 0.00 O ATOM 85 CB ASP A 10 1.808 -13.032 2.732 1.00 0.00 C ATOM 86 CG ASP A 10 2.686 -13.753 1.706 1.00 0.00 C ATOM 87 OD1 ASP A 10 2.235 -13.923 0.586 1.00 0.00 O ATOM 88 OD2 ASP A 10 3.793 -14.123 2.059 1.00 0.00 O ATOM 0 H ASP A 10 2.511 -11.651 4.666 1.00 0.00 H new ATOM 0 HA ASP A 10 2.544 -11.259 1.687 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.069 -13.354 3.740 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.761 -13.291 2.576 1.00 0.00 H new ATOM 93 N VAL A 11 0.160 -10.325 3.635 1.00 0.00 N ATOM 94 CA VAL A 11 -1.156 -9.623 3.628 1.00 0.00 C ATOM 95 C VAL A 11 -1.163 -8.518 2.559 1.00 0.00 C ATOM 96 O VAL A 11 -0.475 -7.528 2.698 1.00 0.00 O ATOM 97 CB VAL A 11 -1.290 -9.017 5.023 1.00 0.00 C ATOM 98 CG1 VAL A 11 -2.575 -8.192 5.098 1.00 0.00 C ATOM 99 CG2 VAL A 11 -1.343 -10.141 6.060 1.00 0.00 C ATOM 0 H VAL A 11 0.616 -10.383 4.545 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.981 -10.296 3.395 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.434 -8.374 5.226 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.672 -7.759 6.094 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.539 -7.394 4.357 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.432 -8.835 4.897 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.439 -9.712 7.057 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.200 -10.783 5.857 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.428 -10.730 6.005 1.00 0.00 H new ATOM 109 N PRO A 12 -1.940 -8.722 1.520 1.00 0.00 N ATOM 110 CA PRO A 12 -2.016 -7.720 0.430 1.00 0.00 C ATOM 111 C PRO A 12 -2.883 -6.534 0.863 1.00 0.00 C ATOM 112 O PRO A 12 -3.087 -6.300 2.039 1.00 0.00 O ATOM 113 CB PRO A 12 -2.671 -8.489 -0.715 1.00 0.00 C ATOM 114 CG PRO A 12 -3.463 -9.572 -0.058 1.00 0.00 C ATOM 115 CD PRO A 12 -2.804 -9.883 1.262 1.00 0.00 C ATOM 0 HA PRO A 12 -1.047 -7.304 0.155 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.312 -7.838 -1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.922 -8.903 -1.390 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.494 -9.253 0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.494 -10.460 -0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.542 -10.013 2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.226 -10.805 1.210 1.00 0.00 H new ATOM 123 N LEU A 13 -3.396 -5.785 -0.073 1.00 0.00 N ATOM 124 CA LEU A 13 -4.250 -4.617 0.288 1.00 0.00 C ATOM 125 C LEU A 13 -5.717 -4.915 -0.050 1.00 0.00 C ATOM 126 O LEU A 13 -5.997 -5.723 -0.913 1.00 0.00 O ATOM 127 CB LEU A 13 -3.721 -3.463 -0.564 1.00 0.00 C ATOM 128 CG LEU A 13 -2.318 -3.076 -0.084 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.269 -3.881 -0.854 1.00 0.00 C ATOM 130 CD2 LEU A 13 -2.088 -1.582 -0.325 1.00 0.00 C ATOM 0 H LEU A 13 -3.261 -5.931 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.211 -4.385 1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.690 -3.756 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.391 -2.606 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.231 -3.292 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.273 -3.603 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.429 -4.945 -0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.357 -3.669 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.090 -1.308 0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.179 -1.367 -1.390 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.831 -1.006 0.226 1.00 0.00 H new ATOM 142 N PRO A 14 -6.614 -4.258 0.647 1.00 0.00 N ATOM 143 CA PRO A 14 -8.063 -4.474 0.406 1.00 0.00 C ATOM 144 C PRO A 14 -8.494 -3.846 -0.924 1.00 0.00 C ATOM 145 O PRO A 14 -7.676 -3.517 -1.760 1.00 0.00 O ATOM 146 CB PRO A 14 -8.734 -3.778 1.587 1.00 0.00 C ATOM 147 CG PRO A 14 -7.750 -2.747 2.040 1.00 0.00 C ATOM 148 CD PRO A 14 -6.374 -3.266 1.706 1.00 0.00 C ATOM 0 HA PRO A 14 -8.329 -5.529 0.335 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.677 -3.320 1.291 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.960 -4.485 2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.933 -1.795 1.542 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.845 -2.569 3.111 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.719 -2.466 1.362 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.896 -3.718 2.575 1.00 0.00 H new ATOM 156 N ALA A 15 -9.774 -3.688 -1.128 1.00 0.00 N ATOM 157 CA ALA A 15 -10.261 -3.092 -2.405 1.00 0.00 C ATOM 158 C ALA A 15 -9.991 -1.584 -2.436 1.00 0.00 C ATOM 159 O ALA A 15 -9.617 -0.988 -1.445 1.00 0.00 O ATOM 160 CB ALA A 15 -11.766 -3.366 -2.420 1.00 0.00 C ATOM 0 H ALA A 15 -10.504 -3.946 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.756 -3.517 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.201 -2.957 -3.332 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.940 -4.441 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.230 -2.895 -1.553 1.00 0.00 H new ATOM 166 N GLY A 16 -10.180 -0.965 -3.570 1.00 0.00 N ATOM 167 CA GLY A 16 -9.937 0.502 -3.675 1.00 0.00 C ATOM 168 C GLY A 16 -8.449 0.805 -3.465 1.00 0.00 C ATOM 169 O GLY A 16 -8.062 1.940 -3.274 1.00 0.00 O ATOM 0 H GLY A 16 -10.493 -1.414 -4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.255 0.862 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.533 1.031 -2.931 1.00 0.00 H new ATOM 173 N TRP A 17 -7.610 -0.197 -3.493 1.00 0.00 N ATOM 174 CA TRP A 17 -6.154 0.047 -3.287 1.00 0.00 C ATOM 175 C TRP A 17 -5.368 -0.253 -4.564 1.00 0.00 C ATOM 176 O TRP A 17 -5.698 -1.153 -5.310 1.00 0.00 O ATOM 177 CB TRP A 17 -5.758 -0.926 -2.183 1.00 0.00 C ATOM 178 CG TRP A 17 -5.834 -0.227 -0.872 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.883 -0.272 -0.025 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.840 0.631 -0.252 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.593 0.500 1.086 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.340 1.078 0.992 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.563 1.054 -0.648 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.593 1.921 1.816 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.811 1.900 0.175 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.321 2.333 1.403 1.00 0.00 C ATOM 0 H TRP A 17 -7.870 -1.171 -3.649 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.943 1.085 -3.028 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.421 -1.791 -2.188 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.748 -1.298 -2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.799 -0.821 -0.187 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.225 0.627 1.876 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.158 0.725 -1.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.993 2.252 2.763 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.829 2.221 -0.141 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.733 2.985 2.032 1.00 0.00 H new ATOM 197 N GLU A 18 -4.325 0.492 -4.824 1.00 0.00 N ATOM 198 CA GLU A 18 -3.526 0.234 -6.056 1.00 0.00 C ATOM 199 C GLU A 18 -2.026 0.263 -5.758 1.00 0.00 C ATOM 200 O GLU A 18 -1.408 1.314 -5.762 1.00 0.00 O ATOM 201 CB GLU A 18 -3.880 1.371 -7.013 1.00 0.00 C ATOM 202 CG GLU A 18 -4.734 0.830 -8.159 1.00 0.00 C ATOM 203 CD GLU A 18 -6.163 0.597 -7.664 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.787 1.556 -7.241 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.610 -0.538 -7.718 1.00 0.00 O ATOM 0 H GLU A 18 -3.995 1.261 -4.241 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.750 -0.749 -6.470 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.421 2.153 -6.480 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.971 1.825 -7.407 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.736 1.536 -8.990 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.311 -0.102 -8.533 1.00 0.00 H new ATOM 212 N MET A 19 -1.419 -0.874 -5.525 1.00 0.00 N ATOM 213 CA MET A 19 0.042 -0.871 -5.274 1.00 0.00 C ATOM 214 C MET A 19 0.748 -0.445 -6.552 1.00 0.00 C ATOM 215 O MET A 19 0.557 -1.020 -7.605 1.00 0.00 O ATOM 216 CB MET A 19 0.433 -2.303 -4.907 1.00 0.00 C ATOM 217 CG MET A 19 0.011 -3.272 -6.018 1.00 0.00 C ATOM 218 SD MET A 19 -0.438 -4.870 -5.293 1.00 0.00 S ATOM 219 CE MET A 19 -1.762 -4.275 -4.211 1.00 0.00 C ATOM 0 H MET A 19 -1.870 -1.789 -5.499 1.00 0.00 H new ATOM 0 HA MET A 19 0.319 -0.186 -4.473 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.510 -2.364 -4.751 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.041 -2.587 -3.968 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.834 -2.862 -6.571 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.826 -3.401 -6.731 1.00 0.00 H new ATOM 0 HE1 MET A 19 -1.699 -4.781 -3.247 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.657 -3.200 -4.064 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.728 -4.486 -4.669 1.00 0.00 H new ATOM 229 N ALA A 20 1.551 0.564 -6.472 1.00 0.00 N ATOM 230 CA ALA A 20 2.266 1.048 -7.678 1.00 0.00 C ATOM 231 C ALA A 20 3.559 1.722 -7.217 1.00 0.00 C ATOM 232 O ALA A 20 4.095 1.355 -6.190 1.00 0.00 O ATOM 233 CB ALA A 20 1.279 2.024 -8.330 1.00 0.00 C ATOM 0 H ALA A 20 1.748 1.082 -5.616 1.00 0.00 H new ATOM 0 HA ALA A 20 2.555 0.274 -8.389 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.721 2.437 -9.236 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.359 1.497 -8.583 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.054 2.833 -7.635 1.00 0.00 H new ATOM 239 N LYS A 21 4.085 2.681 -7.933 1.00 0.00 N ATOM 240 CA LYS A 21 5.350 3.309 -7.457 1.00 0.00 C ATOM 241 C LYS A 21 5.242 4.825 -7.396 1.00 0.00 C ATOM 242 O LYS A 21 4.390 5.430 -8.018 1.00 0.00 O ATOM 243 CB LYS A 21 6.418 2.876 -8.460 1.00 0.00 C ATOM 244 CG LYS A 21 7.794 2.915 -7.793 1.00 0.00 C ATOM 245 CD LYS A 21 8.880 2.718 -8.852 1.00 0.00 C ATOM 246 CE LYS A 21 10.032 1.906 -8.256 1.00 0.00 C ATOM 247 NZ LYS A 21 10.438 0.967 -9.339 1.00 0.00 N ATOM 0 H LYS A 21 3.704 3.049 -8.805 1.00 0.00 H new ATOM 0 HA LYS A 21 5.589 2.992 -6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.206 1.869 -8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.405 3.535 -9.328 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.936 3.868 -7.284 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.865 2.135 -7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.468 2.202 -9.719 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.244 3.685 -9.199 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.860 2.551 -7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.715 1.367 -7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.225 0.374 -9.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.632 0.361 -9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.741 1.509 -10.173 1.00 0.00 H new ATOM 261 N THR A 22 6.105 5.441 -6.634 1.00 0.00 N ATOM 262 CA THR A 22 6.054 6.931 -6.515 1.00 0.00 C ATOM 263 C THR A 22 7.412 7.556 -6.837 1.00 0.00 C ATOM 264 O THR A 22 8.370 6.877 -7.148 1.00 0.00 O ATOM 265 CB THR A 22 5.649 7.238 -5.064 1.00 0.00 C ATOM 266 OG1 THR A 22 5.976 8.589 -4.767 1.00 0.00 O ATOM 267 CG2 THR A 22 6.376 6.316 -4.072 1.00 0.00 C ATOM 0 H THR A 22 6.838 4.984 -6.092 1.00 0.00 H new ATOM 0 HA THR A 22 5.340 7.351 -7.223 1.00 0.00 H new ATOM 0 HB THR A 22 4.577 7.070 -4.965 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.334 8.646 -3.856 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.067 6.560 -3.055 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.124 5.278 -4.289 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.453 6.456 -4.167 1.00 0.00 H new ATOM 275 N SER A 23 7.489 8.857 -6.771 1.00 0.00 N ATOM 276 CA SER A 23 8.771 9.556 -7.078 1.00 0.00 C ATOM 277 C SER A 23 9.801 9.291 -5.980 1.00 0.00 C ATOM 278 O SER A 23 9.896 10.021 -5.013 1.00 0.00 O ATOM 279 CB SER A 23 8.410 11.041 -7.127 1.00 0.00 C ATOM 280 OG SER A 23 7.521 11.276 -8.210 1.00 0.00 O ATOM 0 H SER A 23 6.715 9.470 -6.516 1.00 0.00 H new ATOM 0 HA SER A 23 9.213 9.211 -8.013 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.946 11.345 -6.189 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.312 11.642 -7.246 1.00 0.00 H new ATOM 0 HG SER A 23 7.288 12.227 -8.241 1.00 0.00 H new ATOM 286 N SER A 24 10.577 8.250 -6.123 1.00 0.00 N ATOM 287 CA SER A 24 11.612 7.926 -5.093 1.00 0.00 C ATOM 288 C SER A 24 12.340 6.636 -5.469 1.00 0.00 C ATOM 289 O SER A 24 13.513 6.469 -5.202 1.00 0.00 O ATOM 290 CB SER A 24 10.847 7.739 -3.780 1.00 0.00 C ATOM 291 OG SER A 24 11.372 8.619 -2.796 1.00 0.00 O ATOM 0 H SER A 24 10.540 7.605 -6.913 1.00 0.00 H new ATOM 0 HA SER A 24 12.362 8.712 -5.012 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.786 7.939 -3.933 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.931 6.706 -3.442 1.00 0.00 H new ATOM 0 HG SER A 24 10.881 8.501 -1.956 1.00 0.00 H new ATOM 297 N GLY A 25 11.644 5.725 -6.080 1.00 0.00 N ATOM 298 CA GLY A 25 12.276 4.437 -6.473 1.00 0.00 C ATOM 299 C GLY A 25 11.702 3.318 -5.604 1.00 0.00 C ATOM 300 O GLY A 25 12.338 2.310 -5.371 1.00 0.00 O ATOM 0 H GLY A 25 10.658 5.816 -6.326 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.087 4.231 -7.526 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.357 4.494 -6.348 1.00 0.00 H new ATOM 304 N GLN A 26 10.503 3.493 -5.117 1.00 0.00 N ATOM 305 CA GLN A 26 9.889 2.445 -4.257 1.00 0.00 C ATOM 306 C GLN A 26 8.412 2.254 -4.614 1.00 0.00 C ATOM 307 O GLN A 26 7.755 3.154 -5.129 1.00 0.00 O ATOM 308 CB GLN A 26 10.030 2.975 -2.829 1.00 0.00 C ATOM 309 CG GLN A 26 11.513 3.114 -2.482 1.00 0.00 C ATOM 310 CD GLN A 26 11.716 2.828 -0.992 1.00 0.00 C ATOM 311 OE1 GLN A 26 12.557 2.033 -0.624 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.976 3.448 -0.114 1.00 0.00 N ATOM 0 H GLN A 26 9.924 4.317 -5.278 1.00 0.00 H new ATOM 0 HA GLN A 26 10.370 1.475 -4.385 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.532 3.940 -2.737 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.543 2.297 -2.128 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.104 2.421 -3.080 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.861 4.119 -2.721 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.270 4.116 -0.423 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.104 3.265 0.881 1.00 0.00 H new ATOM 321 N ARG A 27 7.881 1.086 -4.340 1.00 0.00 N ATOM 322 CA ARG A 27 6.451 0.832 -4.656 1.00 0.00 C ATOM 323 C ARG A 27 5.562 1.376 -3.556 1.00 0.00 C ATOM 324 O ARG A 27 5.621 0.946 -2.422 1.00 0.00 O ATOM 325 CB ARG A 27 6.278 -0.685 -4.732 1.00 0.00 C ATOM 326 CG ARG A 27 6.026 -1.077 -6.186 1.00 0.00 C ATOM 327 CD ARG A 27 7.363 -1.312 -6.892 1.00 0.00 C ATOM 328 NE ARG A 27 7.360 -2.763 -7.243 1.00 0.00 N ATOM 329 CZ ARG A 27 8.474 -3.385 -7.550 1.00 0.00 C ATOM 330 NH1 ARG A 27 9.622 -2.751 -7.558 1.00 0.00 N ATOM 331 NH2 ARG A 27 8.440 -4.653 -7.853 1.00 0.00 N ATOM 0 H ARG A 27 8.378 0.305 -3.913 1.00 0.00 H new ATOM 0 HA ARG A 27 6.175 1.319 -5.591 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.169 -1.186 -4.355 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.444 -1.002 -4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.416 -1.980 -6.230 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.468 -0.290 -6.694 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.455 -0.690 -7.782 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.202 -1.064 -6.242 1.00 0.00 H new ATOM 0 HE ARG A 27 6.480 -3.278 -7.244 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.658 -1.759 -7.323 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.478 -3.250 -7.799 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.552 -5.154 -7.850 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.302 -5.143 -8.093 1.00 0.00 H new ATOM 345 N TYR A 28 4.711 2.289 -3.893 1.00 0.00 N ATOM 346 CA TYR A 28 3.785 2.825 -2.870 1.00 0.00 C ATOM 347 C TYR A 28 2.409 2.248 -3.109 1.00 0.00 C ATOM 348 O TYR A 28 2.183 1.511 -4.051 1.00 0.00 O ATOM 349 CB TYR A 28 3.820 4.362 -2.982 1.00 0.00 C ATOM 350 CG TYR A 28 2.967 4.907 -4.123 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.656 4.129 -5.249 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.521 6.234 -4.059 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.911 4.675 -6.294 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.767 6.772 -5.104 1.00 0.00 C ATOM 355 CZ TYR A 28 1.466 5.995 -6.223 1.00 0.00 C ATOM 356 OH TYR A 28 0.739 6.535 -7.262 1.00 0.00 O ATOM 0 H TYR A 28 4.614 2.687 -4.827 1.00 0.00 H new ATOM 0 HA TYR A 28 4.073 2.547 -1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.476 4.795 -2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.851 4.685 -3.123 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.994 3.105 -5.306 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.761 6.842 -3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.678 4.074 -7.161 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.416 7.792 -5.046 1.00 0.00 H new ATOM 0 HH TYR A 28 0.927 6.038 -8.086 1.00 0.00 H new ATOM 366 N PHE A 29 1.500 2.552 -2.257 1.00 0.00 N ATOM 367 CA PHE A 29 0.147 2.001 -2.416 1.00 0.00 C ATOM 368 C PHE A 29 -0.847 3.144 -2.471 1.00 0.00 C ATOM 369 O PHE A 29 -1.154 3.791 -1.485 1.00 0.00 O ATOM 370 CB PHE A 29 -0.010 1.073 -1.217 1.00 0.00 C ATOM 371 CG PHE A 29 0.995 -0.043 -1.414 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.354 0.159 -1.121 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.576 -1.263 -1.947 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.280 -0.865 -1.360 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.503 -2.283 -2.189 1.00 0.00 C ATOM 376 CZ PHE A 29 2.854 -2.084 -1.897 1.00 0.00 C ATOM 0 H PHE A 29 1.633 3.162 -1.451 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.027 1.443 -3.336 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.177 1.606 -0.285 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.024 0.678 -1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.685 1.102 -0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.468 -1.421 -2.174 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.324 -0.713 -1.129 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.173 -3.225 -2.602 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.569 -2.871 -2.086 1.00 0.00 H new ATOM 386 N LEU A 30 -1.307 3.406 -3.659 1.00 0.00 N ATOM 387 CA LEU A 30 -2.258 4.518 -3.894 1.00 0.00 C ATOM 388 C LEU A 30 -3.651 4.121 -3.409 1.00 0.00 C ATOM 389 O LEU A 30 -4.301 3.257 -3.971 1.00 0.00 O ATOM 390 CB LEU A 30 -2.203 4.705 -5.419 1.00 0.00 C ATOM 391 CG LEU A 30 -2.209 6.186 -5.812 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.148 6.961 -5.031 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.895 6.294 -7.301 1.00 0.00 C ATOM 0 H LEU A 30 -1.056 2.881 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.016 5.437 -3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.305 4.229 -5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.056 4.204 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.189 6.607 -5.586 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.172 8.010 -5.327 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.351 6.881 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.163 6.546 -5.245 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.895 7.343 -7.598 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.914 5.861 -7.498 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.651 5.755 -7.872 1.00 0.00 H new ATOM 405 N ASN A 31 -4.102 4.742 -2.354 1.00 0.00 N ATOM 406 CA ASN A 31 -5.445 4.415 -1.800 1.00 0.00 C ATOM 407 C ASN A 31 -6.514 5.277 -2.467 1.00 0.00 C ATOM 408 O ASN A 31 -6.589 6.473 -2.246 1.00 0.00 O ATOM 409 CB ASN A 31 -5.343 4.749 -0.309 1.00 0.00 C ATOM 410 CG ASN A 31 -6.643 4.377 0.391 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.700 4.391 -0.208 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.605 4.042 1.648 1.00 0.00 N ATOM 0 H ASN A 31 -3.593 5.467 -1.849 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.723 3.375 -1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.510 4.207 0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.139 5.812 -0.178 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.465 3.790 2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.715 4.032 2.146 1.00 0.00 H new ATOM 419 N HIS A 32 -7.344 4.675 -3.280 1.00 0.00 N ATOM 420 CA HIS A 32 -8.420 5.446 -3.967 1.00 0.00 C ATOM 421 C HIS A 32 -9.642 5.600 -3.052 1.00 0.00 C ATOM 422 O HIS A 32 -10.592 6.279 -3.387 1.00 0.00 O ATOM 423 CB HIS A 32 -8.775 4.612 -5.198 1.00 0.00 C ATOM 424 CG HIS A 32 -8.048 5.153 -6.398 1.00 0.00 C ATOM 425 ND1 HIS A 32 -8.547 6.203 -7.154 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.860 4.799 -6.986 1.00 0.00 C ATOM 427 CE1 HIS A 32 -7.668 6.441 -8.146 1.00 0.00 C ATOM 428 NE2 HIS A 32 -6.621 5.613 -8.090 1.00 0.00 N ATOM 0 H HIS A 32 -7.321 3.679 -3.497 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.098 6.454 -4.231 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.503 3.569 -5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.851 4.638 -5.370 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.209 4.008 -6.644 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.794 7.208 -8.896 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.819 5.584 -8.720 1.00 0.00 H new ATOM 436 N ILE A 33 -9.622 4.991 -1.894 1.00 0.00 N ATOM 437 CA ILE A 33 -10.788 5.128 -0.962 1.00 0.00 C ATOM 438 C ILE A 33 -10.558 6.359 -0.099 1.00 0.00 C ATOM 439 O ILE A 33 -11.291 7.325 -0.152 1.00 0.00 O ATOM 440 CB ILE A 33 -10.841 3.871 -0.060 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.173 2.655 -0.737 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.312 3.555 0.240 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.484 1.365 0.035 1.00 0.00 C ATOM 0 H ILE A 33 -8.857 4.409 -1.553 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.723 5.226 -1.514 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.293 4.073 0.860 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.527 2.564 -1.764 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.094 2.806 -0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.372 2.671 0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.769 4.402 0.752 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.842 3.367 -0.694 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.004 0.520 -0.459 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.107 1.451 1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.562 1.206 0.059 1.00 0.00 H new ATOM 455 N ASP A 34 -9.522 6.325 0.684 1.00 0.00 N ATOM 456 CA ASP A 34 -9.204 7.493 1.551 1.00 0.00 C ATOM 457 C ASP A 34 -8.306 8.483 0.795 1.00 0.00 C ATOM 458 O ASP A 34 -7.802 9.432 1.362 1.00 0.00 O ATOM 459 CB ASP A 34 -8.463 6.906 2.753 1.00 0.00 C ATOM 460 CG ASP A 34 -9.146 7.357 4.045 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.279 6.962 4.263 1.00 0.00 O ATOM 462 OD2 ASP A 34 -8.523 8.092 4.795 1.00 0.00 O ATOM 0 H ASP A 34 -8.878 5.538 0.763 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.098 8.040 1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.457 5.818 2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.423 7.232 2.747 1.00 0.00 H new ATOM 467 N GLN A 35 -8.099 8.269 -0.482 1.00 0.00 N ATOM 468 CA GLN A 35 -7.232 9.197 -1.268 1.00 0.00 C ATOM 469 C GLN A 35 -5.897 9.412 -0.553 1.00 0.00 C ATOM 470 O GLN A 35 -5.669 10.437 0.058 1.00 0.00 O ATOM 471 CB GLN A 35 -8.017 10.507 -1.340 1.00 0.00 C ATOM 472 CG GLN A 35 -9.401 10.242 -1.941 1.00 0.00 C ATOM 473 CD GLN A 35 -10.038 11.568 -2.357 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.904 12.080 -1.676 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.645 12.151 -3.457 1.00 0.00 N ATOM 0 H GLN A 35 -8.493 7.492 -1.012 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.001 8.804 -2.258 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.118 10.938 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.478 11.233 -1.948 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.314 9.581 -2.804 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.034 9.734 -1.213 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.918 11.722 -4.030 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.065 13.035 -3.744 1.00 0.00 H new ATOM 484 N THR A 36 -5.011 8.454 -0.618 1.00 0.00 N ATOM 485 CA THR A 36 -3.696 8.623 0.071 1.00 0.00 C ATOM 486 C THR A 36 -2.644 7.676 -0.514 1.00 0.00 C ATOM 487 O THR A 36 -2.946 6.810 -1.309 1.00 0.00 O ATOM 488 CB THR A 36 -3.969 8.275 1.536 1.00 0.00 C ATOM 489 OG1 THR A 36 -4.946 7.246 1.601 1.00 0.00 O ATOM 490 CG2 THR A 36 -4.480 9.515 2.271 1.00 0.00 C ATOM 0 H THR A 36 -5.137 7.571 -1.112 1.00 0.00 H new ATOM 0 HA THR A 36 -3.305 9.633 -0.049 1.00 0.00 H new ATOM 0 HB THR A 36 -3.048 7.932 2.007 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.121 7.020 2.538 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.674 9.265 3.314 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.729 10.303 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.402 9.861 1.803 1.00 0.00 H new ATOM 498 N THR A 37 -1.406 7.835 -0.119 1.00 0.00 N ATOM 499 CA THR A 37 -0.332 6.942 -0.647 1.00 0.00 C ATOM 500 C THR A 37 0.533 6.415 0.498 1.00 0.00 C ATOM 501 O THR A 37 1.165 7.172 1.207 1.00 0.00 O ATOM 502 CB THR A 37 0.529 7.815 -1.566 1.00 0.00 C ATOM 503 OG1 THR A 37 1.253 8.751 -0.779 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.353 8.559 -2.565 1.00 0.00 C ATOM 0 H THR A 37 -1.094 8.543 0.545 1.00 0.00 H new ATOM 0 HA THR A 37 -0.757 6.086 -1.170 1.00 0.00 H new ATOM 0 HB THR A 37 1.224 7.180 -2.116 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.043 9.661 -1.077 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.271 9.176 -3.212 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.904 7.839 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.057 9.194 -2.027 1.00 0.00 H new ATOM 512 N THR A 38 0.591 5.128 0.669 1.00 0.00 N ATOM 513 CA THR A 38 1.449 4.568 1.754 1.00 0.00 C ATOM 514 C THR A 38 2.511 3.661 1.131 1.00 0.00 C ATOM 515 O THR A 38 2.297 3.082 0.090 1.00 0.00 O ATOM 516 CB THR A 38 0.507 3.778 2.670 1.00 0.00 C ATOM 517 OG1 THR A 38 1.230 3.318 3.804 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.072 2.582 1.917 1.00 0.00 C ATOM 0 H THR A 38 0.086 4.440 0.110 1.00 0.00 H new ATOM 0 HA THR A 38 1.970 5.340 2.320 1.00 0.00 H new ATOM 0 HB THR A 38 -0.308 4.426 2.991 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.630 2.814 4.392 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.740 2.026 2.575 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.628 2.934 1.048 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.739 1.931 1.589 1.00 0.00 H new ATOM 526 N TRP A 39 3.654 3.537 1.744 1.00 0.00 N ATOM 527 CA TRP A 39 4.713 2.666 1.150 1.00 0.00 C ATOM 528 C TRP A 39 4.518 1.222 1.617 1.00 0.00 C ATOM 529 O TRP A 39 4.616 0.289 0.845 1.00 0.00 O ATOM 530 CB TRP A 39 6.060 3.211 1.654 1.00 0.00 C ATOM 531 CG TRP A 39 6.127 4.706 1.528 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.638 5.581 2.440 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.727 5.519 0.468 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.892 6.869 2.008 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.560 6.884 0.802 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.389 5.211 -0.738 1.00 0.00 C ATOM 537 CZ2 TRP A 39 7.033 7.903 -0.021 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.868 6.238 -1.567 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.691 7.581 -1.209 1.00 0.00 C ATOM 0 H TRP A 39 3.902 3.994 2.621 1.00 0.00 H new ATOM 0 HA TRP A 39 4.671 2.673 0.061 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.203 2.925 2.696 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.873 2.759 1.085 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.132 5.315 3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.618 7.708 2.520 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.528 4.179 -1.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.891 8.937 0.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.377 5.991 -2.487 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.063 8.366 -1.851 1.00 0.00 H new ATOM 550 N GLN A 40 4.244 1.029 2.879 1.00 0.00 N ATOM 551 CA GLN A 40 4.042 -0.356 3.395 1.00 0.00 C ATOM 552 C GLN A 40 2.630 -0.843 3.061 1.00 0.00 C ATOM 553 O GLN A 40 2.007 -0.376 2.128 1.00 0.00 O ATOM 554 CB GLN A 40 4.228 -0.245 4.910 1.00 0.00 C ATOM 555 CG GLN A 40 5.599 0.365 5.212 1.00 0.00 C ATOM 556 CD GLN A 40 5.423 1.596 6.106 1.00 0.00 C ATOM 557 OE1 GLN A 40 4.948 2.622 5.660 1.00 0.00 O ATOM 558 NE2 GLN A 40 5.789 1.536 7.357 1.00 0.00 N ATOM 0 H GLN A 40 4.151 1.769 3.574 1.00 0.00 H new ATOM 0 HA GLN A 40 4.737 -1.069 2.951 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.440 0.374 5.340 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.147 -1.230 5.370 1.00 0.00 H new ATOM 0 HG2 GLN A 40 6.235 -0.369 5.707 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.097 0.644 4.284 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.188 0.675 7.731 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.676 2.350 7.961 1.00 0.00 H new ATOM 567 N ASP A 41 2.121 -1.777 3.816 1.00 0.00 N ATOM 568 CA ASP A 41 0.748 -2.292 3.539 1.00 0.00 C ATOM 569 C ASP A 41 -0.092 -2.280 4.823 1.00 0.00 C ATOM 570 O ASP A 41 0.419 -2.542 5.894 1.00 0.00 O ATOM 571 CB ASP A 41 0.954 -3.724 3.046 1.00 0.00 C ATOM 572 CG ASP A 41 1.625 -4.550 4.145 1.00 0.00 C ATOM 573 OD1 ASP A 41 2.759 -4.245 4.479 1.00 0.00 O ATOM 574 OD2 ASP A 41 0.997 -5.473 4.634 1.00 0.00 O ATOM 0 H ASP A 41 2.594 -2.206 4.611 1.00 0.00 H new ATOM 0 HA ASP A 41 0.218 -1.682 2.808 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.004 -4.168 2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.571 -3.725 2.147 1.00 0.00 H new ATOM 579 N PRO A 42 -1.360 -1.977 4.677 1.00 0.00 N ATOM 580 CA PRO A 42 -2.266 -1.935 5.852 1.00 0.00 C ATOM 581 C PRO A 42 -2.565 -3.354 6.345 1.00 0.00 C ATOM 582 O PRO A 42 -1.985 -4.317 5.884 1.00 0.00 O ATOM 583 CB PRO A 42 -3.529 -1.273 5.311 1.00 0.00 C ATOM 584 CG PRO A 42 -3.511 -1.546 3.841 1.00 0.00 C ATOM 585 CD PRO A 42 -2.066 -1.647 3.427 1.00 0.00 C ATOM 0 HA PRO A 42 -1.841 -1.399 6.701 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -4.423 -1.687 5.778 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.531 -0.202 5.513 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -4.042 -2.470 3.614 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -4.013 -0.748 3.295 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.920 -2.418 2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.706 -0.711 3.001 1.00 0.00 H new ATOM 593 N ARG A 43 -3.465 -3.491 7.280 1.00 0.00 N ATOM 594 CA ARG A 43 -3.801 -4.846 7.802 1.00 0.00 C ATOM 595 C ARG A 43 -2.529 -5.569 8.252 1.00 0.00 C ATOM 596 O ARG A 43 -1.999 -6.409 7.550 1.00 0.00 O ATOM 597 CB ARG A 43 -4.445 -5.577 6.623 1.00 0.00 C ATOM 598 CG ARG A 43 -5.967 -5.482 6.735 1.00 0.00 C ATOM 599 CD ARG A 43 -6.565 -5.213 5.353 1.00 0.00 C ATOM 600 NE ARG A 43 -8.014 -4.957 5.605 1.00 0.00 N ATOM 601 CZ ARG A 43 -8.831 -5.941 5.901 1.00 0.00 C ATOM 602 NH1 ARG A 43 -8.400 -7.176 5.982 1.00 0.00 N ATOM 603 NH2 ARG A 43 -10.093 -5.686 6.117 1.00 0.00 N ATOM 0 H ARG A 43 -3.983 -2.722 7.705 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.464 -4.803 8.666 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.111 -5.138 5.683 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.135 -6.622 6.616 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.371 -6.408 7.143 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -6.242 -4.683 7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.089 -4.356 4.877 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.424 -6.066 4.689 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.374 -4.005 5.546 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.416 -7.385 5.814 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -9.049 -7.928 6.213 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.438 -4.728 6.055 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.734 -6.445 6.348 1.00 0.00 H new ATOM 617 N LYS A 44 -2.034 -5.253 9.417 1.00 0.00 N ATOM 618 CA LYS A 44 -0.797 -5.922 9.911 1.00 0.00 C ATOM 619 C LYS A 44 0.320 -5.807 8.869 1.00 0.00 C ATOM 620 O LYS A 44 0.377 -6.657 7.996 1.00 0.00 O ATOM 621 CB LYS A 44 -1.192 -7.385 10.115 1.00 0.00 C ATOM 622 CG LYS A 44 -0.727 -7.852 11.495 1.00 0.00 C ATOM 623 CD LYS A 44 -1.016 -9.347 11.652 1.00 0.00 C ATOM 624 CE LYS A 44 -1.615 -9.607 13.035 1.00 0.00 C ATOM 625 NZ LYS A 44 -3.028 -10.001 12.771 1.00 0.00 N ATOM 626 OXT LYS A 44 1.097 -4.872 8.963 1.00 0.00 O ATOM 0 H LYS A 44 -2.433 -4.559 10.049 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.422 -5.470 10.829 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.273 -7.497 10.027 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.743 -8.005 9.339 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.340 -7.662 11.614 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.240 -7.288 12.274 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -1.707 -9.678 10.876 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.098 -9.921 11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.075 -10.397 13.558 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.563 -8.717 13.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.508 -10.197 13.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.518 -9.227 12.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.045 -10.855 12.177 1.00 0.00 H new TER 640 LYS A 44 HETATM 641 C ACE B 45 7.714 9.722 5.430 1.00 0.00 C HETATM 642 O ACE B 45 7.384 8.584 5.691 1.00 0.00 O HETATM 643 CH3 ACE B 45 7.190 10.898 6.256 1.00 0.00 C HETATM 0 H1 ACE B 45 8.029 11.428 6.708 1.00 0.00 H new HETATM 0 H2 ACE B 45 6.637 11.579 5.609 1.00 0.00 H new HETATM 0 H3 ACE B 45 6.530 10.527 7.040 1.00 0.00 H new ATOM 647 N PRO B 46 8.518 10.044 4.453 1.00 0.00 N ATOM 648 CA PRO B 46 8.004 10.847 3.313 1.00 0.00 C ATOM 649 C PRO B 46 6.747 10.198 2.722 1.00 0.00 C ATOM 650 O PRO B 46 6.369 9.105 3.094 1.00 0.00 O ATOM 651 CB PRO B 46 9.146 10.826 2.303 1.00 0.00 C ATOM 652 CG PRO B 46 9.916 9.586 2.616 1.00 0.00 C ATOM 653 CD PRO B 46 9.742 9.318 4.088 1.00 0.00 C ATOM 0 HA PRO B 46 7.719 11.858 3.604 1.00 0.00 H new ATOM 0 HB2 PRO B 46 8.768 10.809 1.281 1.00 0.00 H new ATOM 0 HB3 PRO B 46 9.772 11.713 2.397 1.00 0.00 H new ATOM 0 HG2 PRO B 46 9.550 8.746 2.025 1.00 0.00 H new ATOM 0 HG3 PRO B 46 10.970 9.714 2.370 1.00 0.00 H new ATOM 0 HD2 PRO B 46 9.645 8.251 4.288 1.00 0.00 H new ATOM 0 HD3 PRO B 46 10.599 9.673 4.660 1.00 0.00 H new ATOM 661 N LEU B 47 6.099 10.863 1.804 1.00 0.00 N ATOM 662 CA LEU B 47 4.869 10.283 1.192 1.00 0.00 C ATOM 663 C LEU B 47 4.367 11.193 0.059 1.00 0.00 C ATOM 664 O LEU B 47 4.224 12.384 0.249 1.00 0.00 O ATOM 665 CB LEU B 47 3.849 10.232 2.329 1.00 0.00 C ATOM 666 CG LEU B 47 2.773 9.195 2.004 1.00 0.00 C ATOM 667 CD1 LEU B 47 2.617 8.235 3.186 1.00 0.00 C ATOM 668 CD2 LEU B 47 1.443 9.904 1.744 1.00 0.00 C ATOM 0 H LEU B 47 6.368 11.782 1.452 1.00 0.00 H new ATOM 0 HA LEU B 47 5.045 9.299 0.758 1.00 0.00 H new ATOM 0 HB2 LEU B 47 4.345 9.976 3.265 1.00 0.00 H new ATOM 0 HB3 LEU B 47 3.394 11.213 2.467 1.00 0.00 H new ATOM 0 HG LEU B 47 3.065 8.634 1.116 1.00 0.00 H new ATOM 0 HD11 LEU B 47 1.850 7.495 2.955 1.00 0.00 H new ATOM 0 HD12 LEU B 47 3.565 7.729 3.372 1.00 0.00 H new ATOM 0 HD13 LEU B 47 2.325 8.796 4.074 1.00 0.00 H new ATOM 0 HD21 LEU B 47 0.676 9.165 1.512 1.00 0.00 H new ATOM 0 HD22 LEU B 47 1.150 10.465 2.631 1.00 0.00 H new ATOM 0 HD23 LEU B 47 1.554 10.588 0.903 1.00 0.00 H new ATOM 680 N PRO B 48 4.112 10.608 -1.089 1.00 0.00 N ATOM 681 CA PRO B 48 3.625 11.401 -2.246 1.00 0.00 C ATOM 682 C PRO B 48 2.161 11.812 -2.034 1.00 0.00 C ATOM 683 O PRO B 48 1.412 11.106 -1.388 1.00 0.00 O ATOM 684 CB PRO B 48 3.752 10.440 -3.423 1.00 0.00 C ATOM 685 CG PRO B 48 3.690 9.074 -2.816 1.00 0.00 C ATOM 686 CD PRO B 48 4.252 9.182 -1.423 1.00 0.00 C ATOM 0 HA PRO B 48 4.184 12.325 -2.396 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.947 10.589 -4.143 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.690 10.592 -3.957 1.00 0.00 H new ATOM 0 HG2 PRO B 48 2.663 8.711 -2.790 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.265 8.363 -3.409 1.00 0.00 H new ATOM 0 HD2 PRO B 48 3.704 8.553 -0.722 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.294 8.865 -1.388 1.00 0.00 H new ATOM 694 N PRO B 49 1.798 12.945 -2.587 1.00 0.00 N ATOM 695 CA PRO B 49 0.407 13.439 -2.449 1.00 0.00 C ATOM 696 C PRO B 49 -0.546 12.602 -3.308 1.00 0.00 C ATOM 697 O PRO B 49 -0.215 11.514 -3.737 1.00 0.00 O ATOM 698 CB PRO B 49 0.481 14.875 -2.963 1.00 0.00 C ATOM 699 CG PRO B 49 1.659 14.894 -3.884 1.00 0.00 C ATOM 700 CD PRO B 49 2.632 13.861 -3.380 1.00 0.00 C ATOM 0 HA PRO B 49 0.031 13.376 -1.428 1.00 0.00 H new ATOM 0 HB2 PRO B 49 -0.434 15.155 -3.486 1.00 0.00 H new ATOM 0 HB3 PRO B 49 0.609 15.582 -2.143 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.353 14.669 -4.906 1.00 0.00 H new ATOM 0 HG3 PRO B 49 2.120 15.882 -3.900 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.125 13.342 -4.202 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.416 14.314 -2.773 1.00 0.00 H new ATOM 708 N TYR B 50 -1.722 13.102 -3.565 1.00 0.00 N ATOM 709 CA TYR B 50 -2.694 12.334 -4.397 1.00 0.00 C ATOM 710 C TYR B 50 -3.536 13.291 -5.244 1.00 0.00 C ATOM 711 O TYR B 50 -3.102 13.629 -6.333 1.00 0.00 O ATOM 712 CB TYR B 50 -3.574 11.588 -3.394 1.00 0.00 C ATOM 713 CG TYR B 50 -4.119 10.335 -4.034 1.00 0.00 C ATOM 714 CD1 TYR B 50 -4.809 10.413 -5.250 1.00 0.00 C ATOM 715 CD2 TYR B 50 -3.936 9.094 -3.412 1.00 0.00 C ATOM 716 CE1 TYR B 50 -5.317 9.250 -5.843 1.00 0.00 C ATOM 717 CE2 TYR B 50 -4.442 7.932 -4.005 1.00 0.00 C ATOM 718 CZ TYR B 50 -5.133 8.010 -5.221 1.00 0.00 C ATOM 719 OH TYR B 50 -5.633 6.864 -5.805 1.00 0.00 O ATOM 720 OXT TYR B 50 -4.603 13.670 -4.789 1.00 0.00 O ATOM 0 H TYR B 50 -2.054 14.009 -3.236 1.00 0.00 H new ATOM 0 HA TYR B 50 -2.198 11.652 -5.088 1.00 0.00 H new ATOM 0 HB2 TYR B 50 -2.995 11.333 -2.506 1.00 0.00 H new ATOM 0 HB3 TYR B 50 -4.394 12.228 -3.067 1.00 0.00 H new ATOM 0 HD1 TYR B 50 -4.950 11.370 -5.731 1.00 0.00 H new ATOM 0 HD2 TYR B 50 -3.404 9.034 -2.474 1.00 0.00 H new ATOM 0 HE1 TYR B 50 -5.851 9.310 -6.780 1.00 0.00 H new ATOM 0 HE2 TYR B 50 -4.300 6.975 -3.525 1.00 0.00 H new ATOM 0 HH TYR B 50 -5.507 6.910 -6.776 1.00 0.00 H new TER 730 TYR B 50