USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 378 hydrogens (9 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 NoAdj-H: A 24 ESD HN2 : A 24 ESD N : A 23 SER C :(H bumps) USER MOD NoAdj-H: A 24 ESD H : A 24 ESD N : A 23 SER C :(H bumps) USER MOD Set 1.1: A 26 GLN : amide:sc= -3.78! C(o=-3.8!,f=-4.2!) USER MOD Set 1.2: B 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 165:sc= -2.49 (180deg=-4!) USER MOD Single : A 21 LYS NZ :NH3+ 149:sc= -0.274 (180deg=-1.6!) USER MOD Single : A 22 THR OG1 : rot 130:sc= -0.641 USER MOD Single : A 23 SER OG : rot 180:sc= 0.00466 USER MOD Single : A 28 TYR OH : rot 30:sc= -0.457 USER MOD Single : A 31 ASN : amide:sc= -11.1! C(o=-11!,f=-22!) USER MOD Single : A 32 HIS : no HE2:sc= -7.48! C(o=-7.5!,f=-12!) USER MOD Single : A 35 GLN : amide:sc= -0.065 X(o=-0.065,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.712 USER MOD Single : A 37 THR OG1 : rot 22:sc= 0.62 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.69 X(o=-1.7,f=-1.3) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 51 TYR OH : rot 30:sc= -0.466 USER MOD Single : B 52 THR OG1 : rot -87:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 9.141 -2.360 -15.185 1.00 0.00 N ATOM 2 CA PHE A 5 8.174 -3.486 -15.071 1.00 0.00 C ATOM 3 C PHE A 5 7.456 -3.432 -13.718 1.00 0.00 C ATOM 4 O PHE A 5 7.840 -4.093 -12.774 1.00 0.00 O ATOM 5 CB PHE A 5 9.025 -4.752 -15.174 1.00 0.00 C ATOM 6 CG PHE A 5 8.823 -5.388 -16.529 1.00 0.00 C ATOM 7 CD1 PHE A 5 7.720 -6.221 -16.753 1.00 0.00 C ATOM 8 CD2 PHE A 5 9.738 -5.146 -17.559 1.00 0.00 C ATOM 9 CE1 PHE A 5 7.532 -6.811 -18.009 1.00 0.00 C ATOM 10 CE2 PHE A 5 9.551 -5.736 -18.815 1.00 0.00 C ATOM 11 CZ PHE A 5 8.448 -6.569 -19.039 1.00 0.00 C ATOM 0 HA PHE A 5 7.404 -3.448 -15.842 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.077 -4.508 -15.029 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.749 -5.453 -14.387 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.014 -6.408 -15.957 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.589 -4.504 -17.385 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.681 -7.452 -18.183 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.257 -5.549 -19.610 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.304 -7.025 -20.007 1.00 0.00 H new ATOM 21 N GLU A 6 6.415 -2.650 -13.619 1.00 0.00 N ATOM 22 CA GLU A 6 5.675 -2.557 -12.327 1.00 0.00 C ATOM 23 C GLU A 6 5.266 -3.953 -11.851 1.00 0.00 C ATOM 24 O GLU A 6 4.994 -4.834 -12.643 1.00 0.00 O ATOM 25 CB GLU A 6 4.440 -1.712 -12.638 1.00 0.00 C ATOM 26 CG GLU A 6 3.660 -2.351 -13.789 1.00 0.00 C ATOM 27 CD GLU A 6 3.854 -1.523 -15.060 1.00 0.00 C ATOM 28 OE1 GLU A 6 4.863 -0.842 -15.151 1.00 0.00 O ATOM 29 OE2 GLU A 6 2.993 -1.583 -15.921 1.00 0.00 O ATOM 0 H GLU A 6 6.046 -2.073 -14.375 1.00 0.00 H new ATOM 0 HA GLU A 6 6.280 -2.117 -11.535 1.00 0.00 H new ATOM 0 HB2 GLU A 6 3.807 -1.635 -11.754 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.738 -0.698 -12.905 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.004 -3.372 -13.952 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.601 -2.407 -13.537 1.00 0.00 H new ATOM 36 N ILE A 7 5.218 -4.163 -10.564 1.00 0.00 N ATOM 37 CA ILE A 7 4.827 -5.503 -10.042 1.00 0.00 C ATOM 38 C ILE A 7 3.426 -5.880 -10.549 1.00 0.00 C ATOM 39 O ILE A 7 2.501 -5.100 -10.425 1.00 0.00 O ATOM 40 CB ILE A 7 4.813 -5.348 -8.520 1.00 0.00 C ATOM 41 CG1 ILE A 7 6.227 -5.036 -8.024 1.00 0.00 C ATOM 42 CG2 ILE A 7 4.326 -6.647 -7.878 1.00 0.00 C ATOM 43 CD1 ILE A 7 6.211 -4.889 -6.500 1.00 0.00 C ATOM 0 H ILE A 7 5.432 -3.465 -9.852 1.00 0.00 H new ATOM 0 HA ILE A 7 5.510 -6.287 -10.369 1.00 0.00 H new ATOM 0 HB ILE A 7 4.143 -4.533 -8.246 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.911 -5.833 -8.316 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.592 -4.118 -8.485 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.316 -6.536 -6.794 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.319 -6.871 -8.229 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.995 -7.462 -8.153 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.217 -4.667 -6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.540 -4.077 -6.220 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.864 -5.818 -6.048 1.00 0.00 H new ATOM 55 N PRO A 8 3.303 -7.064 -11.102 1.00 0.00 N ATOM 56 CA PRO A 8 1.989 -7.518 -11.613 1.00 0.00 C ATOM 57 C PRO A 8 1.071 -7.902 -10.451 1.00 0.00 C ATOM 58 O PRO A 8 0.007 -7.342 -10.274 1.00 0.00 O ATOM 59 CB PRO A 8 2.330 -8.736 -12.467 1.00 0.00 C ATOM 60 CG PRO A 8 3.633 -9.244 -11.931 1.00 0.00 C ATOM 61 CD PRO A 8 4.352 -8.076 -11.300 1.00 0.00 C ATOM 0 HA PRO A 8 1.461 -6.749 -12.177 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.552 -9.496 -12.395 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.416 -8.466 -13.520 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.464 -10.032 -11.197 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.234 -9.677 -12.731 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.815 -8.358 -10.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.147 -7.703 -11.946 1.00 0.00 H new ATOM 69 N ASP A 9 1.476 -8.856 -9.658 1.00 0.00 N ATOM 70 CA ASP A 9 0.636 -9.287 -8.496 1.00 0.00 C ATOM 71 C ASP A 9 1.302 -10.481 -7.792 1.00 0.00 C ATOM 72 O ASP A 9 2.155 -10.300 -6.946 1.00 0.00 O ATOM 73 CB ASP A 9 -0.755 -9.666 -9.059 1.00 0.00 C ATOM 74 CG ASP A 9 -0.640 -10.313 -10.449 1.00 0.00 C ATOM 75 OD1 ASP A 9 -0.135 -11.422 -10.524 1.00 0.00 O ATOM 76 OD2 ASP A 9 -1.059 -9.687 -11.407 1.00 0.00 O ATOM 0 H ASP A 9 2.357 -9.360 -9.763 1.00 0.00 H new ATOM 0 HA ASP A 9 0.533 -8.492 -7.757 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.251 -10.355 -8.375 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.379 -8.775 -9.121 1.00 0.00 H new ATOM 81 N ASP A 10 0.932 -11.695 -8.128 1.00 0.00 N ATOM 82 CA ASP A 10 1.556 -12.887 -7.471 1.00 0.00 C ATOM 83 C ASP A 10 1.618 -12.705 -5.949 1.00 0.00 C ATOM 84 O ASP A 10 2.455 -13.280 -5.283 1.00 0.00 O ATOM 85 CB ASP A 10 2.968 -12.962 -8.057 1.00 0.00 C ATOM 86 CG ASP A 10 3.181 -14.335 -8.696 1.00 0.00 C ATOM 87 OD1 ASP A 10 2.278 -14.799 -9.372 1.00 0.00 O ATOM 88 OD2 ASP A 10 4.244 -14.900 -8.497 1.00 0.00 O ATOM 0 H ASP A 10 0.224 -11.911 -8.830 1.00 0.00 H new ATOM 0 HA ASP A 10 0.982 -13.796 -7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.107 -12.177 -8.801 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.708 -12.794 -7.274 1.00 0.00 H new ATOM 93 N VAL A 11 0.742 -11.911 -5.396 1.00 0.00 N ATOM 94 CA VAL A 11 0.757 -11.692 -3.920 1.00 0.00 C ATOM 95 C VAL A 11 -0.644 -11.305 -3.429 1.00 0.00 C ATOM 96 O VAL A 11 -1.494 -10.944 -4.219 1.00 0.00 O ATOM 97 CB VAL A 11 1.741 -10.539 -3.701 1.00 0.00 C ATOM 98 CG1 VAL A 11 3.149 -10.990 -4.096 1.00 0.00 C ATOM 99 CG2 VAL A 11 1.330 -9.340 -4.558 1.00 0.00 C ATOM 0 H VAL A 11 0.016 -11.404 -5.902 1.00 0.00 H new ATOM 0 HA VAL A 11 1.050 -12.587 -3.371 1.00 0.00 H new ATOM 0 HB VAL A 11 1.731 -10.250 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.851 -10.170 -3.941 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.444 -11.841 -3.482 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.157 -11.280 -5.147 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.032 -8.522 -4.400 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.337 -9.625 -5.610 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.328 -9.018 -4.276 1.00 0.00 H new ATOM 109 N PRO A 12 -0.847 -11.398 -2.136 1.00 0.00 N ATOM 110 CA PRO A 12 -2.167 -11.054 -1.551 1.00 0.00 C ATOM 111 C PRO A 12 -2.408 -9.540 -1.584 1.00 0.00 C ATOM 112 O PRO A 12 -2.620 -8.915 -0.565 1.00 0.00 O ATOM 113 CB PRO A 12 -2.067 -11.556 -0.114 1.00 0.00 C ATOM 114 CG PRO A 12 -0.603 -11.565 0.191 1.00 0.00 C ATOM 115 CD PRO A 12 0.115 -11.826 -1.108 1.00 0.00 C ATOM 0 HA PRO A 12 -2.998 -11.498 -2.099 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.609 -10.904 0.571 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.497 -12.552 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.292 -10.612 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.366 -12.336 0.924 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.045 -11.261 -1.171 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.374 -12.879 -1.217 1.00 0.00 H new ATOM 123 N LEU A 13 -2.392 -8.946 -2.748 1.00 0.00 N ATOM 124 CA LEU A 13 -2.636 -7.477 -2.839 1.00 0.00 C ATOM 125 C LEU A 13 -3.988 -7.148 -2.196 1.00 0.00 C ATOM 126 O LEU A 13 -4.900 -7.947 -2.248 1.00 0.00 O ATOM 127 CB LEU A 13 -2.668 -7.180 -4.340 1.00 0.00 C ATOM 128 CG LEU A 13 -2.013 -5.827 -4.616 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.103 -5.941 -5.839 1.00 0.00 C ATOM 130 CD2 LEU A 13 -3.101 -4.784 -4.885 1.00 0.00 C ATOM 0 H LEU A 13 -2.221 -9.414 -3.638 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.877 -6.886 -2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.145 -7.965 -4.886 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.698 -7.175 -4.697 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.422 -5.524 -3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.636 -4.976 -6.036 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.331 -6.686 -5.650 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.693 -6.242 -6.705 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.638 -3.817 -5.082 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.690 -5.088 -5.751 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.751 -4.704 -4.014 1.00 0.00 H new ATOM 142 N PRO A 14 -4.083 -5.984 -1.599 1.00 0.00 N ATOM 143 CA PRO A 14 -5.353 -5.583 -0.941 1.00 0.00 C ATOM 144 C PRO A 14 -6.469 -5.404 -1.984 1.00 0.00 C ATOM 145 O PRO A 14 -6.253 -4.882 -3.059 1.00 0.00 O ATOM 146 CB PRO A 14 -4.992 -4.277 -0.240 1.00 0.00 C ATOM 147 CG PRO A 14 -3.828 -3.742 -1.007 1.00 0.00 C ATOM 148 CD PRO A 14 -3.047 -4.940 -1.474 1.00 0.00 C ATOM 0 HA PRO A 14 -5.739 -6.325 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.828 -3.578 -0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.733 -4.447 0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.162 -3.141 -1.853 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.213 -3.096 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.548 -4.751 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.274 -5.222 -0.759 1.00 0.00 H new ATOM 156 N ALA A 15 -7.656 -5.870 -1.675 1.00 0.00 N ATOM 157 CA ALA A 15 -8.795 -5.775 -2.644 1.00 0.00 C ATOM 158 C ALA A 15 -9.514 -4.428 -2.547 1.00 0.00 C ATOM 159 O ALA A 15 -9.848 -3.966 -1.474 1.00 0.00 O ATOM 160 CB ALA A 15 -9.743 -6.886 -2.225 1.00 0.00 C ATOM 0 H ALA A 15 -7.886 -6.315 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.447 -5.865 -3.673 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.611 -6.891 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.231 -7.846 -2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.068 -6.719 -1.198 1.00 0.00 H new ATOM 166 N GLY A 16 -9.769 -3.807 -3.669 1.00 0.00 N ATOM 167 CA GLY A 16 -10.466 -2.492 -3.656 1.00 0.00 C ATOM 168 C GLY A 16 -9.422 -1.415 -3.394 1.00 0.00 C ATOM 169 O GLY A 16 -9.657 -0.457 -2.689 1.00 0.00 O ATOM 0 H GLY A 16 -9.523 -4.157 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.966 -2.315 -4.608 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -11.235 -2.475 -2.884 1.00 0.00 H new ATOM 173 N TRP A 17 -8.253 -1.592 -3.942 1.00 0.00 N ATOM 174 CA TRP A 17 -7.163 -0.611 -3.711 1.00 0.00 C ATOM 175 C TRP A 17 -6.655 -0.034 -5.036 1.00 0.00 C ATOM 176 O TRP A 17 -7.153 -0.349 -6.098 1.00 0.00 O ATOM 177 CB TRP A 17 -6.071 -1.434 -3.033 1.00 0.00 C ATOM 178 CG TRP A 17 -6.366 -1.550 -1.572 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.479 -2.102 -1.032 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.545 -1.115 -0.458 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.390 -2.021 0.350 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.209 -1.420 0.750 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.297 -0.490 -0.388 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -5.641 -1.108 1.987 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -3.723 -0.174 0.845 1.00 0.00 C ATOM 186 CH2 TRP A 17 -4.393 -0.483 2.033 1.00 0.00 C ATOM 0 H TRP A 17 -8.007 -2.379 -4.543 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.487 0.242 -3.114 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.016 -2.425 -3.483 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.100 -0.962 -3.182 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.300 -2.534 -1.586 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.106 -2.362 0.992 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.770 -0.248 -1.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.163 -1.348 2.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.759 0.311 0.881 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.946 -0.239 2.985 1.00 0.00 H new ATOM 197 N GLU A 18 -5.658 0.808 -4.973 1.00 0.00 N ATOM 198 CA GLU A 18 -5.098 1.413 -6.216 1.00 0.00 C ATOM 199 C GLU A 18 -3.690 1.944 -5.941 1.00 0.00 C ATOM 200 O GLU A 18 -3.480 3.132 -5.805 1.00 0.00 O ATOM 201 CB GLU A 18 -6.041 2.566 -6.560 1.00 0.00 C ATOM 202 CG GLU A 18 -5.829 2.979 -8.017 1.00 0.00 C ATOM 203 CD GLU A 18 -7.000 2.480 -8.866 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.352 1.320 -8.730 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.525 3.267 -9.636 1.00 0.00 O ATOM 0 H GLU A 18 -5.205 1.104 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.024 0.693 -7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.076 2.263 -6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.854 3.413 -5.900 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.749 4.064 -8.090 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.893 2.565 -8.391 1.00 0.00 H new ATOM 212 N MET A 19 -2.723 1.072 -5.848 1.00 0.00 N ATOM 213 CA MET A 19 -1.333 1.532 -5.568 1.00 0.00 C ATOM 214 C MET A 19 -0.921 2.631 -6.549 1.00 0.00 C ATOM 215 O MET A 19 -1.135 2.532 -7.741 1.00 0.00 O ATOM 216 CB MET A 19 -0.452 0.291 -5.722 1.00 0.00 C ATOM 217 CG MET A 19 -0.404 -0.164 -7.182 1.00 0.00 C ATOM 218 SD MET A 19 -0.571 -1.966 -7.261 1.00 0.00 S ATOM 219 CE MET A 19 -2.334 -2.056 -6.866 1.00 0.00 C ATOM 0 H MET A 19 -2.835 0.064 -5.953 1.00 0.00 H new ATOM 0 HA MET A 19 -1.240 1.962 -4.571 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.557 0.510 -5.371 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.839 -0.515 -5.098 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.205 0.311 -7.748 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.536 0.145 -7.639 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.713 -3.047 -7.117 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.478 -1.872 -5.801 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.875 -1.304 -7.441 1.00 0.00 H new ATOM 229 N ALA A 20 -0.342 3.683 -6.044 1.00 0.00 N ATOM 230 CA ALA A 20 0.077 4.805 -6.927 1.00 0.00 C ATOM 231 C ALA A 20 1.592 5.031 -6.841 1.00 0.00 C ATOM 232 O ALA A 20 2.128 5.909 -7.489 1.00 0.00 O ATOM 233 CB ALA A 20 -0.668 6.016 -6.372 1.00 0.00 C ATOM 0 H ALA A 20 -0.140 3.814 -5.053 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.148 4.612 -7.976 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.420 6.898 -6.963 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.742 5.836 -6.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.374 6.180 -5.335 1.00 0.00 H new ATOM 239 N LYS A 21 2.286 4.260 -6.045 1.00 0.00 N ATOM 240 CA LYS A 21 3.758 4.451 -5.918 1.00 0.00 C ATOM 241 C LYS A 21 4.052 5.894 -5.503 1.00 0.00 C ATOM 242 O LYS A 21 3.182 6.742 -5.482 1.00 0.00 O ATOM 243 CB LYS A 21 4.331 4.119 -7.308 1.00 0.00 C ATOM 244 CG LYS A 21 5.707 4.768 -7.519 1.00 0.00 C ATOM 245 CD LYS A 21 6.233 4.415 -8.913 1.00 0.00 C ATOM 246 CE LYS A 21 5.299 5.002 -9.976 1.00 0.00 C ATOM 247 NZ LYS A 21 5.239 6.458 -9.672 1.00 0.00 N ATOM 0 H LYS A 21 1.896 3.507 -5.478 1.00 0.00 H new ATOM 0 HA LYS A 21 4.208 3.814 -5.156 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.417 3.038 -7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.642 4.465 -8.079 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.630 5.850 -7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.405 4.421 -6.757 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.241 4.808 -9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.295 3.333 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.682 4.824 -10.981 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.310 4.547 -9.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.099 6.991 -10.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.447 6.645 -9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.129 6.756 -9.224 1.00 0.00 H new ATOM 261 N THR A 22 5.275 6.168 -5.172 1.00 0.00 N ATOM 262 CA THR A 22 5.639 7.552 -4.750 1.00 0.00 C ATOM 263 C THR A 22 6.488 8.228 -5.830 1.00 0.00 C ATOM 264 O THR A 22 7.041 7.578 -6.695 1.00 0.00 O ATOM 265 CB THR A 22 6.446 7.380 -3.460 1.00 0.00 C ATOM 266 OG1 THR A 22 7.669 6.718 -3.753 1.00 0.00 O ATOM 267 CG2 THR A 22 5.642 6.553 -2.454 1.00 0.00 C ATOM 0 H THR A 22 6.043 5.497 -5.173 1.00 0.00 H new ATOM 0 HA THR A 22 4.761 8.179 -4.597 1.00 0.00 H new ATOM 0 HB THR A 22 6.656 8.360 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.414 7.219 -3.360 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.220 6.433 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.706 7.064 -2.229 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.427 5.572 -2.878 1.00 0.00 H new ATOM 275 N SER A 23 6.594 9.527 -5.787 1.00 0.00 N ATOM 276 CA SER A 23 7.407 10.243 -6.813 1.00 0.00 C ATOM 277 C SER A 23 8.877 10.286 -6.387 1.00 0.00 C ATOM 278 O SER A 23 9.219 9.959 -5.267 1.00 0.00 O ATOM 279 CB SER A 23 6.825 11.656 -6.866 1.00 0.00 C ATOM 280 OG SER A 23 5.418 11.596 -6.673 1.00 0.00 O ATOM 0 H SER A 23 6.154 10.124 -5.087 1.00 0.00 H new ATOM 0 HA SER A 23 7.371 9.750 -7.785 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.282 12.278 -6.097 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.052 12.119 -7.827 1.00 0.00 H new ATOM 0 HG SER A 23 5.044 12.501 -6.705 1.00 0.00 H new HETATM 286 N ESD A 24 9.751 10.683 -7.272 1.00 0.00 N HETATM 287 CG ESD A 24 11.866 9.702 -7.813 1.00 0.00 C HETATM 288 SB ESD A 24 13.091 8.777 -6.852 1.00 0.00 S HETATM 289 CD ESD A 24 11.195 10.744 -6.917 1.00 0.00 C HETATM 290 CA ESD A 24 11.916 7.639 -6.019 1.00 0.00 C HETATM 291 C ESD A 24 12.453 6.439 -5.318 1.00 0.00 C HETATM 292 O ESD A 24 13.601 6.400 -4.923 1.00 0.00 O HETATM 0 HG2 ESD A 24 12.347 10.191 -8.660 1.00 0.00 H new HETATM 0 HG1 ESD A 24 11.118 9.021 -8.220 1.00 0.00 H new HETATM 0 HD2 ESD A 24 11.352 10.518 -5.862 1.00 0.00 H new HETATM 0 HD1 ESD A 24 11.603 11.739 -7.094 1.00 0.00 H new HETATM 0 HA2 ESD A 24 11.205 7.292 -6.769 1.00 0.00 H new HETATM 0 HA1 ESD A 24 11.352 8.222 -5.291 1.00 0.00 H new ATOM 300 N GLY A 25 11.643 5.430 -5.144 1.00 0.00 N ATOM 301 CA GLY A 25 12.120 4.202 -4.449 1.00 0.00 C ATOM 302 C GLY A 25 11.033 3.700 -3.496 1.00 0.00 C ATOM 303 O GLY A 25 10.980 2.534 -3.159 1.00 0.00 O ATOM 0 H GLY A 25 10.671 5.404 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.364 3.430 -5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.034 4.417 -3.895 1.00 0.00 H new ATOM 307 N GLN A 26 10.164 4.571 -3.062 1.00 0.00 N ATOM 308 CA GLN A 26 9.080 4.144 -2.131 1.00 0.00 C ATOM 309 C GLN A 26 7.854 3.686 -2.925 1.00 0.00 C ATOM 310 O GLN A 26 7.795 3.827 -4.129 1.00 0.00 O ATOM 311 CB GLN A 26 8.752 5.389 -1.309 1.00 0.00 C ATOM 312 CG GLN A 26 8.696 5.022 0.174 1.00 0.00 C ATOM 313 CD GLN A 26 10.018 5.400 0.845 1.00 0.00 C ATOM 314 OE1 GLN A 26 10.648 6.369 0.469 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.469 4.670 1.829 1.00 0.00 N ATOM 0 H GLN A 26 10.157 5.560 -3.311 1.00 0.00 H new ATOM 0 HA GLN A 26 9.381 3.308 -1.500 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.507 6.157 -1.476 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.797 5.807 -1.627 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.869 5.543 0.657 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.511 3.954 0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.940 3.857 2.145 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.350 4.913 2.282 1.00 0.00 H new ATOM 324 N ARG A 27 6.871 3.141 -2.258 1.00 0.00 N ATOM 325 CA ARG A 27 5.651 2.677 -2.979 1.00 0.00 C ATOM 326 C ARG A 27 4.597 2.189 -1.980 1.00 0.00 C ATOM 327 O ARG A 27 4.909 1.789 -0.877 1.00 0.00 O ATOM 328 CB ARG A 27 6.125 1.524 -3.862 1.00 0.00 C ATOM 329 CG ARG A 27 6.695 0.409 -2.981 1.00 0.00 C ATOM 330 CD ARG A 27 7.322 -0.670 -3.867 1.00 0.00 C ATOM 331 NE ARG A 27 8.791 -0.544 -3.639 1.00 0.00 N ATOM 332 CZ ARG A 27 9.610 -1.518 -3.962 1.00 0.00 C ATOM 333 NH1 ARG A 27 9.162 -2.629 -4.496 1.00 0.00 N ATOM 334 NH2 ARG A 27 10.890 -1.379 -3.751 1.00 0.00 N ATOM 0 H ARG A 27 6.861 2.998 -1.248 1.00 0.00 H new ATOM 0 HA ARG A 27 5.190 3.474 -3.562 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.296 1.143 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.885 1.875 -4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.443 0.815 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.905 -0.023 -2.366 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.963 -1.663 -3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.070 -0.516 -4.916 1.00 0.00 H new ATOM 0 HE ARG A 27 9.164 0.311 -3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.163 -2.746 -4.666 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.812 -3.376 -4.741 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.248 -0.518 -3.338 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.532 -2.131 -3.999 1.00 0.00 H new ATOM 348 N TYR A 28 3.350 2.214 -2.365 1.00 0.00 N ATOM 349 CA TYR A 28 2.275 1.747 -1.447 1.00 0.00 C ATOM 350 C TYR A 28 1.020 1.420 -2.245 1.00 0.00 C ATOM 351 O TYR A 28 0.926 1.712 -3.420 1.00 0.00 O ATOM 352 CB TYR A 28 2.026 2.903 -0.463 1.00 0.00 C ATOM 353 CG TYR A 28 1.580 4.161 -1.193 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.461 4.828 -2.059 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.290 4.677 -0.987 1.00 0.00 C ATOM 356 CE1 TYR A 28 2.054 5.993 -2.716 1.00 0.00 C ATOM 357 CE2 TYR A 28 -0.111 5.845 -1.644 1.00 0.00 C ATOM 358 CZ TYR A 28 0.771 6.503 -2.508 1.00 0.00 C ATOM 359 OH TYR A 28 0.374 7.655 -3.154 1.00 0.00 O ATOM 0 H TYR A 28 3.030 2.538 -3.277 1.00 0.00 H new ATOM 0 HA TYR A 28 2.557 0.840 -0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.265 2.610 0.261 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.937 3.109 0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.456 4.440 -2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.393 4.171 -0.321 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.733 6.499 -3.386 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.103 6.240 -1.484 1.00 0.00 H new ATOM 0 HH TYR A 28 0.839 7.725 -4.014 1.00 0.00 H new ATOM 369 N PHE A 29 0.064 0.792 -1.625 1.00 0.00 N ATOM 370 CA PHE A 29 -1.166 0.422 -2.369 1.00 0.00 C ATOM 371 C PHE A 29 -2.270 1.453 -2.194 1.00 0.00 C ATOM 372 O PHE A 29 -3.379 1.291 -2.663 1.00 0.00 O ATOM 373 CB PHE A 29 -1.526 -0.955 -1.824 1.00 0.00 C ATOM 374 CG PHE A 29 -0.435 -1.891 -2.271 1.00 0.00 C ATOM 375 CD1 PHE A 29 0.789 -1.885 -1.600 1.00 0.00 C ATOM 376 CD2 PHE A 29 -0.623 -2.722 -3.380 1.00 0.00 C ATOM 377 CE1 PHE A 29 1.829 -2.712 -2.028 1.00 0.00 C ATOM 378 CE2 PHE A 29 0.418 -3.546 -3.816 1.00 0.00 C ATOM 379 CZ PHE A 29 1.647 -3.544 -3.139 1.00 0.00 C ATOM 0 H PHE A 29 0.081 0.521 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.018 0.396 -3.449 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.598 -0.935 -0.737 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.495 -1.280 -2.202 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.932 -1.238 -0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.571 -2.727 -3.898 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.773 -2.710 -1.503 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.276 -4.185 -4.675 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.451 -4.183 -3.474 1.00 0.00 H new ATOM 389 N LEU A 30 -1.949 2.544 -1.588 1.00 0.00 N ATOM 390 CA LEU A 30 -2.945 3.637 -1.424 1.00 0.00 C ATOM 391 C LEU A 30 -4.285 3.095 -0.903 1.00 0.00 C ATOM 392 O LEU A 30 -5.118 2.640 -1.660 1.00 0.00 O ATOM 393 CB LEU A 30 -3.096 4.187 -2.839 1.00 0.00 C ATOM 394 CG LEU A 30 -3.171 5.713 -2.795 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.108 6.307 -3.721 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.555 6.169 -3.256 1.00 0.00 C ATOM 0 H LEU A 30 -1.029 2.736 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.633 4.390 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.252 3.873 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.996 3.783 -3.302 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.995 6.053 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.164 7.395 -3.688 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.119 5.984 -3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.283 5.966 -4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.609 7.257 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.730 5.826 -4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.315 5.749 -2.597 1.00 0.00 H new ATOM 408 N ASN A 31 -4.499 3.149 0.384 1.00 0.00 N ATOM 409 CA ASN A 31 -5.785 2.643 0.950 1.00 0.00 C ATOM 410 C ASN A 31 -6.894 3.677 0.745 1.00 0.00 C ATOM 411 O ASN A 31 -7.527 4.115 1.685 1.00 0.00 O ATOM 412 CB ASN A 31 -5.512 2.441 2.444 1.00 0.00 C ATOM 413 CG ASN A 31 -6.528 1.461 3.026 1.00 0.00 C ATOM 414 OD1 ASN A 31 -7.343 0.920 2.311 1.00 0.00 O ATOM 415 ND2 ASN A 31 -6.511 1.206 4.306 1.00 0.00 N ATOM 0 H ASN A 31 -3.840 3.521 1.068 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.113 1.722 0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.501 2.061 2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.573 3.396 2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.184 0.551 4.705 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.825 1.662 4.908 1.00 0.00 H new ATOM 422 N HIS A 32 -7.137 4.075 -0.476 1.00 0.00 N ATOM 423 CA HIS A 32 -8.209 5.082 -0.725 1.00 0.00 C ATOM 424 C HIS A 32 -9.529 4.605 -0.114 1.00 0.00 C ATOM 425 O HIS A 32 -10.283 5.381 0.437 1.00 0.00 O ATOM 426 CB HIS A 32 -8.315 5.199 -2.249 1.00 0.00 C ATOM 427 CG HIS A 32 -8.775 3.892 -2.835 1.00 0.00 C ATOM 428 ND1 HIS A 32 -10.063 3.713 -3.315 1.00 0.00 N ATOM 429 CD2 HIS A 32 -8.130 2.698 -3.038 1.00 0.00 C ATOM 430 CE1 HIS A 32 -10.151 2.453 -3.778 1.00 0.00 C ATOM 431 NE2 HIS A 32 -9.001 1.792 -3.634 1.00 0.00 N ATOM 0 H HIS A 32 -6.643 3.749 -1.307 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.983 6.047 -0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.015 5.992 -2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.348 5.475 -2.669 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.808 4.410 -3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.103 2.493 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.044 2.028 -4.213 1.00 0.00 H new ATOM 439 N ILE A 33 -9.810 3.331 -0.199 1.00 0.00 N ATOM 440 CA ILE A 33 -11.084 2.805 0.391 1.00 0.00 C ATOM 441 C ILE A 33 -11.251 3.309 1.829 1.00 0.00 C ATOM 442 O ILE A 33 -12.341 3.614 2.269 1.00 0.00 O ATOM 443 CB ILE A 33 -10.990 1.265 0.368 1.00 0.00 C ATOM 444 CG1 ILE A 33 -9.577 0.784 0.720 1.00 0.00 C ATOM 445 CG2 ILE A 33 -11.359 0.755 -1.024 1.00 0.00 C ATOM 446 CD1 ILE A 33 -9.665 -0.286 1.812 1.00 0.00 C ATOM 0 H ILE A 33 -9.218 2.632 -0.648 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.947 3.148 -0.179 1.00 0.00 H new ATOM 0 HB ILE A 33 -11.682 0.873 1.113 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -9.088 0.378 -0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.970 1.622 1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -11.293 -0.333 -1.042 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.377 1.061 -1.266 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.671 1.172 -1.759 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.662 -0.631 2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.138 0.137 2.698 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -10.257 -1.127 1.451 1.00 0.00 H new ATOM 458 N ASP A 34 -10.175 3.405 2.559 1.00 0.00 N ATOM 459 CA ASP A 34 -10.268 3.898 3.964 1.00 0.00 C ATOM 460 C ASP A 34 -9.935 5.400 4.021 1.00 0.00 C ATOM 461 O ASP A 34 -10.796 6.233 3.820 1.00 0.00 O ATOM 462 CB ASP A 34 -9.246 3.069 4.745 1.00 0.00 C ATOM 463 CG ASP A 34 -9.164 3.585 6.183 1.00 0.00 C ATOM 464 OD1 ASP A 34 -10.202 3.904 6.739 1.00 0.00 O ATOM 465 OD2 ASP A 34 -8.063 3.652 6.705 1.00 0.00 O ATOM 0 H ASP A 34 -9.235 3.164 2.245 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.269 3.789 4.381 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.534 2.018 4.740 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.268 3.133 4.268 1.00 0.00 H new ATOM 470 N GLN A 35 -8.699 5.760 4.288 1.00 0.00 N ATOM 471 CA GLN A 35 -8.336 7.212 4.349 1.00 0.00 C ATOM 472 C GLN A 35 -6.841 7.373 4.644 1.00 0.00 C ATOM 473 O GLN A 35 -6.437 8.235 5.399 1.00 0.00 O ATOM 474 CB GLN A 35 -9.163 7.793 5.500 1.00 0.00 C ATOM 475 CG GLN A 35 -8.927 6.970 6.769 1.00 0.00 C ATOM 476 CD GLN A 35 -9.092 7.868 7.996 1.00 0.00 C ATOM 477 OE1 GLN A 35 -9.985 7.665 8.796 1.00 0.00 O ATOM 478 NE2 GLN A 35 -8.265 8.860 8.182 1.00 0.00 N ATOM 0 H GLN A 35 -7.930 5.113 4.465 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.538 7.719 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.885 8.833 5.672 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.222 7.785 5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.633 6.141 6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.927 6.537 6.754 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.515 9.032 7.512 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.368 9.464 8.998 1.00 0.00 H new ATOM 487 N THR A 36 -6.016 6.545 4.061 1.00 0.00 N ATOM 488 CA THR A 36 -4.543 6.642 4.313 1.00 0.00 C ATOM 489 C THR A 36 -3.811 5.576 3.492 1.00 0.00 C ATOM 490 O THR A 36 -4.338 5.057 2.529 1.00 0.00 O ATOM 491 CB THR A 36 -4.360 6.386 5.820 1.00 0.00 C ATOM 492 OG1 THR A 36 -5.536 5.801 6.369 1.00 0.00 O ATOM 493 CG2 THR A 36 -4.072 7.710 6.530 1.00 0.00 C ATOM 0 H THR A 36 -6.296 5.803 3.419 1.00 0.00 H new ATOM 0 HA THR A 36 -4.138 7.612 4.026 1.00 0.00 H new ATOM 0 HB THR A 36 -3.525 5.701 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.406 5.642 7.327 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.942 7.530 7.597 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.162 8.151 6.123 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.906 8.394 6.376 1.00 0.00 H new ATOM 501 N THR A 37 -2.606 5.239 3.859 1.00 0.00 N ATOM 502 CA THR A 37 -1.866 4.196 3.093 1.00 0.00 C ATOM 503 C THR A 37 -1.270 3.162 4.047 1.00 0.00 C ATOM 504 O THR A 37 -0.525 3.488 4.949 1.00 0.00 O ATOM 505 CB THR A 37 -0.756 4.933 2.345 1.00 0.00 C ATOM 506 OG1 THR A 37 0.178 5.456 3.278 1.00 0.00 O ATOM 507 CG2 THR A 37 -1.359 6.076 1.524 1.00 0.00 C ATOM 0 H THR A 37 -2.103 5.638 4.652 1.00 0.00 H new ATOM 0 HA THR A 37 -2.522 3.661 2.406 1.00 0.00 H new ATOM 0 HB THR A 37 -0.248 4.239 1.675 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.113 4.959 4.120 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.565 6.600 0.992 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.072 5.671 0.806 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.870 6.772 2.189 1.00 0.00 H new ATOM 515 N THR A 38 -1.596 1.915 3.852 1.00 0.00 N ATOM 516 CA THR A 38 -1.050 0.852 4.750 1.00 0.00 C ATOM 517 C THR A 38 0.481 0.815 4.666 1.00 0.00 C ATOM 518 O THR A 38 1.144 0.257 5.516 1.00 0.00 O ATOM 519 CB THR A 38 -1.661 -0.472 4.270 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.093 -1.542 5.011 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.389 -0.692 2.776 1.00 0.00 C ATOM 0 H THR A 38 -2.215 1.583 3.112 1.00 0.00 H new ATOM 0 HA THR A 38 -1.303 1.041 5.793 1.00 0.00 H new ATOM 0 HB THR A 38 -2.739 -0.434 4.424 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.480 -2.390 4.710 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.832 -1.637 2.461 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.828 0.124 2.202 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.313 -0.720 2.602 1.00 0.00 H new ATOM 529 N TRP A 39 1.050 1.423 3.656 1.00 0.00 N ATOM 530 CA TRP A 39 2.537 1.444 3.526 1.00 0.00 C ATOM 531 C TRP A 39 3.115 0.026 3.485 1.00 0.00 C ATOM 532 O TRP A 39 2.470 -0.911 3.060 1.00 0.00 O ATOM 533 CB TRP A 39 3.034 2.191 4.767 1.00 0.00 C ATOM 534 CG TRP A 39 4.232 3.014 4.413 1.00 0.00 C ATOM 535 CD1 TRP A 39 5.369 3.081 5.142 1.00 0.00 C ATOM 536 CD2 TRP A 39 4.431 3.886 3.261 1.00 0.00 C ATOM 537 NE1 TRP A 39 6.254 3.935 4.512 1.00 0.00 N ATOM 538 CE2 TRP A 39 5.723 4.457 3.349 1.00 0.00 C ATOM 539 CE3 TRP A 39 3.627 4.233 2.159 1.00 0.00 C ATOM 540 CZ2 TRP A 39 6.200 5.340 2.380 1.00 0.00 C ATOM 541 CZ3 TRP A 39 4.105 5.122 1.181 1.00 0.00 C ATOM 542 CH2 TRP A 39 5.388 5.673 1.293 1.00 0.00 C ATOM 0 H TRP A 39 0.546 1.907 2.913 1.00 0.00 H new ATOM 0 HA TRP A 39 2.850 1.925 2.599 1.00 0.00 H new ATOM 0 HB2 TRP A 39 2.244 2.831 5.159 1.00 0.00 H new ATOM 0 HB3 TRP A 39 3.288 1.481 5.554 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.555 2.553 6.066 1.00 0.00 H new ATOM 0 HE1 TRP A 39 7.186 4.153 4.863 1.00 0.00 H new ATOM 0 HE3 TRP A 39 2.636 3.813 2.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 7.190 5.763 2.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.480 5.382 0.339 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.750 6.356 0.538 1.00 0.00 H new ATOM 553 N GLN A 40 4.341 -0.125 3.909 1.00 0.00 N ATOM 554 CA GLN A 40 4.996 -1.465 3.885 1.00 0.00 C ATOM 555 C GLN A 40 4.149 -2.518 4.607 1.00 0.00 C ATOM 556 O GLN A 40 4.077 -2.552 5.819 1.00 0.00 O ATOM 557 CB GLN A 40 6.325 -1.263 4.612 1.00 0.00 C ATOM 558 CG GLN A 40 7.354 -2.264 4.081 1.00 0.00 C ATOM 559 CD GLN A 40 8.501 -1.506 3.410 1.00 0.00 C ATOM 560 OE1 GLN A 40 8.278 -0.535 2.715 1.00 0.00 O ATOM 561 NE2 GLN A 40 9.728 -1.913 3.588 1.00 0.00 N ATOM 0 H GLN A 40 4.922 0.630 4.274 1.00 0.00 H new ATOM 0 HA GLN A 40 5.125 -1.828 2.866 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.682 -0.244 4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.189 -1.399 5.685 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.737 -2.877 4.897 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.884 -2.941 3.368 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.915 -2.728 4.172 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.500 -1.416 3.144 1.00 0.00 H new ATOM 570 N ASP A 41 3.532 -3.397 3.862 1.00 0.00 N ATOM 571 CA ASP A 41 2.710 -4.476 4.485 1.00 0.00 C ATOM 572 C ASP A 41 2.117 -5.373 3.390 1.00 0.00 C ATOM 573 O ASP A 41 2.278 -6.576 3.434 1.00 0.00 O ATOM 574 CB ASP A 41 1.612 -3.773 5.289 1.00 0.00 C ATOM 575 CG ASP A 41 1.733 -4.158 6.764 1.00 0.00 C ATOM 576 OD1 ASP A 41 1.645 -5.340 7.056 1.00 0.00 O ATOM 577 OD2 ASP A 41 1.911 -3.266 7.577 1.00 0.00 O ATOM 0 H ASP A 41 3.562 -3.414 2.843 1.00 0.00 H new ATOM 0 HA ASP A 41 3.304 -5.118 5.136 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.699 -2.692 5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.630 -4.055 4.908 1.00 0.00 H new ATOM 582 N PRO A 42 1.460 -4.767 2.428 1.00 0.00 N ATOM 583 CA PRO A 42 0.866 -5.533 1.317 1.00 0.00 C ATOM 584 C PRO A 42 1.830 -5.572 0.123 1.00 0.00 C ATOM 585 O PRO A 42 1.442 -5.879 -0.987 1.00 0.00 O ATOM 586 CB PRO A 42 -0.373 -4.717 0.972 1.00 0.00 C ATOM 587 CG PRO A 42 -0.074 -3.312 1.430 1.00 0.00 C ATOM 588 CD PRO A 42 1.190 -3.337 2.261 1.00 0.00 C ATOM 0 HA PRO A 42 0.647 -6.570 1.570 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.575 -4.745 -0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.256 -5.113 1.474 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.050 -2.652 0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.905 -2.920 2.016 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.012 -2.829 1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.049 -2.840 3.221 1.00 0.00 H new ATOM 596 N ARG A 43 3.078 -5.251 0.338 1.00 0.00 N ATOM 597 CA ARG A 43 4.059 -5.256 -0.789 1.00 0.00 C ATOM 598 C ARG A 43 3.986 -6.575 -1.561 1.00 0.00 C ATOM 599 O ARG A 43 3.342 -6.667 -2.587 1.00 0.00 O ATOM 600 CB ARG A 43 5.426 -5.097 -0.123 1.00 0.00 C ATOM 601 CG ARG A 43 5.893 -3.646 -0.256 1.00 0.00 C ATOM 602 CD ARG A 43 7.098 -3.412 0.658 1.00 0.00 C ATOM 603 NE ARG A 43 8.251 -4.029 -0.063 1.00 0.00 N ATOM 604 CZ ARG A 43 9.357 -4.336 0.573 1.00 0.00 C ATOM 605 NH1 ARG A 43 9.483 -4.111 1.858 1.00 0.00 N ATOM 606 NH2 ARG A 43 10.348 -4.875 -0.085 1.00 0.00 N ATOM 0 H ARG A 43 3.462 -4.985 1.245 1.00 0.00 H new ATOM 0 HA ARG A 43 3.859 -4.463 -1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.364 -5.375 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.149 -5.767 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.161 -3.432 -1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.084 -2.966 0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.263 -2.348 0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.949 -3.874 1.634 1.00 0.00 H new ATOM 0 HE ARG A 43 8.178 -4.214 -1.063 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.714 -3.691 2.380 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.350 -4.356 2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.259 -5.054 -1.085 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.211 -5.117 0.401 1.00 0.00 H new ATOM 620 N LYS A 44 4.639 -7.597 -1.080 1.00 0.00 N ATOM 621 CA LYS A 44 4.604 -8.905 -1.794 1.00 0.00 C ATOM 622 C LYS A 44 5.037 -10.033 -0.854 1.00 0.00 C ATOM 623 O LYS A 44 6.187 -10.423 -0.835 1.00 0.00 O ATOM 624 CB LYS A 44 5.599 -8.753 -2.945 1.00 0.00 C ATOM 625 CG LYS A 44 4.885 -8.173 -4.169 1.00 0.00 C ATOM 626 CD LYS A 44 5.394 -8.866 -5.434 1.00 0.00 C ATOM 627 CE LYS A 44 6.639 -8.138 -5.948 1.00 0.00 C ATOM 628 NZ LYS A 44 7.531 -9.220 -6.452 1.00 0.00 N ATOM 0 H LYS A 44 5.195 -7.583 -0.225 1.00 0.00 H new ATOM 0 HA LYS A 44 3.605 -9.156 -2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.419 -8.100 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.036 -9.721 -3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.808 -8.312 -4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.064 -7.100 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 44 5.631 -9.908 -5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.618 -8.866 -6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.386 -7.433 -6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.120 -7.567 -5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 8.408 -8.802 -6.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.759 -9.872 -5.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.049 -9.742 -7.211 1.00 0.00 H new HETATM 642 N NH2 A 45 4.153 -10.578 -0.064 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 15.140 9.806 3.889 1.00 0.00 N ATOM 647 CA GLY B 45 14.333 10.269 2.725 1.00 0.00 C ATOM 648 C GLY B 45 13.118 9.355 2.551 1.00 0.00 C ATOM 649 O GLY B 45 12.910 8.775 1.504 1.00 0.00 O ATOM 0 HA2 GLY B 45 14.008 11.298 2.880 1.00 0.00 H new ATOM 0 HA3 GLY B 45 14.941 10.260 1.820 1.00 0.00 H new ATOM 653 N THR B 46 12.313 9.225 3.569 1.00 0.00 N ATOM 654 CA THR B 46 11.111 8.349 3.460 1.00 0.00 C ATOM 655 C THR B 46 9.850 9.125 3.865 1.00 0.00 C ATOM 656 O THR B 46 9.233 8.817 4.866 1.00 0.00 O ATOM 657 CB THR B 46 11.370 7.199 4.435 1.00 0.00 C ATOM 658 OG1 THR B 46 12.525 6.483 4.023 1.00 0.00 O ATOM 659 CG2 THR B 46 10.163 6.259 4.453 1.00 0.00 C ATOM 0 H THR B 46 12.435 9.686 4.471 1.00 0.00 H new ATOM 0 HA THR B 46 10.950 7.993 2.442 1.00 0.00 H new ATOM 0 HB THR B 46 11.528 7.600 5.436 1.00 0.00 H new ATOM 0 HG1 THR B 46 12.693 5.747 4.647 1.00 0.00 H new ATOM 0 HG21 THR B 46 10.350 5.440 5.148 1.00 0.00 H new ATOM 0 HG22 THR B 46 9.278 6.810 4.770 1.00 0.00 H new ATOM 0 HG23 THR B 46 10.001 5.856 3.453 1.00 0.00 H new ATOM 667 N PRO B 47 9.506 10.111 3.073 1.00 0.00 N ATOM 668 CA PRO B 47 8.304 10.931 3.366 1.00 0.00 C ATOM 669 C PRO B 47 7.027 10.126 3.089 1.00 0.00 C ATOM 670 O PRO B 47 7.044 9.196 2.307 1.00 0.00 O ATOM 671 CB PRO B 47 8.425 12.107 2.401 1.00 0.00 C ATOM 672 CG PRO B 47 9.264 11.595 1.272 1.00 0.00 C ATOM 673 CD PRO B 47 10.189 10.555 1.848 1.00 0.00 C ATOM 0 HA PRO B 47 8.245 11.247 4.408 1.00 0.00 H new ATOM 0 HB2 PRO B 47 7.446 12.432 2.050 1.00 0.00 H new ATOM 0 HB3 PRO B 47 8.892 12.966 2.882 1.00 0.00 H new ATOM 0 HG2 PRO B 47 8.638 11.164 0.491 1.00 0.00 H new ATOM 0 HG3 PRO B 47 9.832 12.405 0.815 1.00 0.00 H new ATOM 0 HD2 PRO B 47 10.342 9.728 1.154 1.00 0.00 H new ATOM 0 HD3 PRO B 47 11.172 10.972 2.068 1.00 0.00 H new ATOM 681 N PRO B 48 5.955 10.510 3.741 1.00 0.00 N ATOM 682 CA PRO B 48 4.663 9.804 3.551 1.00 0.00 C ATOM 683 C PRO B 48 4.069 10.136 2.174 1.00 0.00 C ATOM 684 O PRO B 48 4.440 11.118 1.565 1.00 0.00 O ATOM 685 CB PRO B 48 3.784 10.355 4.669 1.00 0.00 C ATOM 686 CG PRO B 48 4.364 11.695 4.993 1.00 0.00 C ATOM 687 CD PRO B 48 5.841 11.617 4.701 1.00 0.00 C ATOM 0 HA PRO B 48 4.759 8.719 3.588 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.746 10.441 4.348 1.00 0.00 H new ATOM 0 HB3 PRO B 48 3.795 9.699 5.540 1.00 0.00 H new ATOM 0 HG2 PRO B 48 3.893 12.474 4.394 1.00 0.00 H new ATOM 0 HG3 PRO B 48 4.190 11.948 6.039 1.00 0.00 H new ATOM 0 HD2 PRO B 48 6.215 12.550 4.280 1.00 0.00 H new ATOM 0 HD3 PRO B 48 6.417 11.422 5.606 1.00 0.00 H new ATOM 695 N PRO B 49 3.161 9.301 1.726 1.00 0.00 N ATOM 696 CA PRO B 49 2.518 9.522 0.407 1.00 0.00 C ATOM 697 C PRO B 49 1.542 10.704 0.480 1.00 0.00 C ATOM 698 O PRO B 49 0.947 10.947 1.512 1.00 0.00 O ATOM 699 CB PRO B 49 1.773 8.215 0.146 1.00 0.00 C ATOM 700 CG PRO B 49 1.526 7.632 1.500 1.00 0.00 C ATOM 701 CD PRO B 49 2.652 8.092 2.391 1.00 0.00 C ATOM 0 HA PRO B 49 3.230 9.764 -0.382 1.00 0.00 H new ATOM 0 HB2 PRO B 49 0.837 8.393 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO B 49 2.365 7.540 -0.472 1.00 0.00 H new ATOM 0 HG2 PRO B 49 0.564 7.962 1.892 1.00 0.00 H new ATOM 0 HG3 PRO B 49 1.493 6.544 1.451 1.00 0.00 H new ATOM 0 HD2 PRO B 49 2.300 8.309 3.399 1.00 0.00 H new ATOM 0 HD3 PRO B 49 3.426 7.330 2.481 1.00 0.00 H new ATOM 709 N PRO B 50 1.409 11.406 -0.619 1.00 0.00 N ATOM 710 CA PRO B 50 0.494 12.575 -0.664 1.00 0.00 C ATOM 711 C PRO B 50 -0.966 12.112 -0.653 1.00 0.00 C ATOM 712 O PRO B 50 -1.387 11.333 -1.485 1.00 0.00 O ATOM 713 CB PRO B 50 0.839 13.253 -1.985 1.00 0.00 C ATOM 714 CG PRO B 50 1.420 12.169 -2.837 1.00 0.00 C ATOM 715 CD PRO B 50 2.085 11.188 -1.909 1.00 0.00 C ATOM 0 HA PRO B 50 0.608 13.240 0.192 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -0.047 13.687 -2.449 1.00 0.00 H new ATOM 0 HB3 PRO B 50 1.552 14.064 -1.838 1.00 0.00 H new ATOM 0 HG2 PRO B 50 0.641 11.679 -3.422 1.00 0.00 H new ATOM 0 HG3 PRO B 50 2.140 12.579 -3.545 1.00 0.00 H new ATOM 0 HD2 PRO B 50 1.961 10.162 -2.257 1.00 0.00 H new ATOM 0 HD3 PRO B 50 3.157 11.372 -1.834 1.00 0.00 H new ATOM 723 N TYR B 51 -1.742 12.588 0.284 1.00 0.00 N ATOM 724 CA TYR B 51 -3.174 12.177 0.349 1.00 0.00 C ATOM 725 C TYR B 51 -3.896 12.955 1.452 1.00 0.00 C ATOM 726 O TYR B 51 -3.318 13.794 2.113 1.00 0.00 O ATOM 727 CB TYR B 51 -3.144 10.685 0.676 1.00 0.00 C ATOM 728 CG TYR B 51 -4.442 10.048 0.242 1.00 0.00 C ATOM 729 CD1 TYR B 51 -4.938 10.278 -1.048 1.00 0.00 C ATOM 730 CD2 TYR B 51 -5.151 9.228 1.128 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.142 9.689 -1.450 1.00 0.00 C ATOM 732 CE2 TYR B 51 -6.355 8.637 0.725 1.00 0.00 C ATOM 733 CZ TYR B 51 -6.851 8.869 -0.564 1.00 0.00 C ATOM 734 OH TYR B 51 -8.038 8.286 -0.960 1.00 0.00 O ATOM 0 H TYR B 51 -1.446 13.244 1.007 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.705 12.378 -0.582 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -2.305 10.208 0.169 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -2.995 10.539 1.746 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -4.391 10.910 -1.732 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -4.769 9.051 2.123 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -6.524 9.867 -2.444 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -6.901 8.003 1.408 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.018 8.127 -1.927 1.00 0.00 H new ATOM 744 N THR B 52 -5.156 12.684 1.655 1.00 0.00 N ATOM 745 CA THR B 52 -5.913 13.410 2.715 1.00 0.00 C ATOM 746 C THR B 52 -5.183 13.299 4.057 1.00 0.00 C ATOM 747 O THR B 52 -4.218 12.573 4.192 1.00 0.00 O ATOM 748 CB THR B 52 -7.270 12.708 2.785 1.00 0.00 C ATOM 749 OG1 THR B 52 -7.072 11.313 2.965 1.00 0.00 O ATOM 750 CG2 THR B 52 -8.041 12.952 1.485 1.00 0.00 C ATOM 0 H THR B 52 -5.694 11.992 1.134 1.00 0.00 H new ATOM 0 HA THR B 52 -6.014 14.473 2.495 1.00 0.00 H new ATOM 0 HB THR B 52 -7.841 13.105 3.624 1.00 0.00 H new ATOM 0 HG1 THR B 52 -6.973 10.881 2.091 1.00 0.00 H new ATOM 0 HG21 THR B 52 -9.008 12.451 1.536 1.00 0.00 H new ATOM 0 HG22 THR B 52 -8.194 14.023 1.348 1.00 0.00 H new ATOM 0 HG23 THR B 52 -7.471 12.556 0.644 1.00 0.00 H new ATOM 758 N VAL B 53 -5.636 14.015 5.050 1.00 0.00 N ATOM 759 CA VAL B 53 -4.966 13.951 6.381 1.00 0.00 C ATOM 760 C VAL B 53 -5.766 13.058 7.334 1.00 0.00 C ATOM 761 O VAL B 53 -6.934 12.799 7.123 1.00 0.00 O ATOM 762 CB VAL B 53 -4.949 15.395 6.885 1.00 0.00 C ATOM 763 CG1 VAL B 53 -6.383 15.926 6.962 1.00 0.00 C ATOM 764 CG2 VAL B 53 -4.313 15.441 8.276 1.00 0.00 C ATOM 0 H VAL B 53 -6.440 14.641 4.998 1.00 0.00 H new ATOM 0 HA VAL B 53 -3.963 13.529 6.319 1.00 0.00 H new ATOM 0 HB VAL B 53 -4.369 16.013 6.199 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -6.371 16.955 7.321 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -6.837 15.893 5.972 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -6.963 15.309 7.648 1.00 0.00 H new ATOM 0 HG21 VAL B 53 -4.300 16.470 8.636 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -4.893 14.823 8.962 1.00 0.00 H new ATOM 0 HG23 VAL B 53 -3.292 15.063 8.222 1.00 0.00 H new ATOM 774 N GLY B 54 -5.146 12.587 8.381 1.00 0.00 N ATOM 775 CA GLY B 54 -5.872 11.713 9.345 1.00 0.00 C ATOM 776 C GLY B 54 -5.008 11.501 10.590 1.00 0.00 C ATOM 777 O GLY B 54 -3.961 12.120 10.673 1.00 0.00 O ATOM 778 OXT GLY B 54 -5.410 10.722 11.440 1.00 0.00 O ATOM 0 H GLY B 54 -4.169 12.769 8.610 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -6.822 12.169 9.622 1.00 0.00 H new ATOM 0 HA3 GLY B 54 -6.102 10.754 8.881 1.00 0.00 H new TER 782 GLY B 54