USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, 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 Single : A 19 MET CE :methyl -168:sc= -8.42! (180deg=-9.72!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.05 K(o=-1,f=-3.8!) USER MOD Single : A 28 TYR OH : rot 15:sc= -3.12! USER MOD Single : A 31 ASN : amide:sc= -16.5! C(o=-16!,f=-21!) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.381 F(o=-0.96,f=-0.38) 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 USER MOD Single : A 37 THR OG1 : rot -140:sc= 1.12 USER MOD Single : A 38 THR OG1 : rot 100:sc= -0.323 USER MOD Single : A 40 GLN : amide:sc= -0.395 K(o=-0.39,f=-3.1!) USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -0.661 (180deg=-1.45) USER MOD Single : B 46 THR OG1 : rot 180:sc= 0 USER MOD Single : B 51 TYR OH : rot 127:sc= 1.12 USER MOD Single : B 52 THR OG1 : rot -33:sc= 0.407 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 5 -6.307 -15.714 -5.593 1.00 0.00 N ATOM 2 CA PHE A 5 -5.133 -15.350 -4.749 1.00 0.00 C ATOM 3 C PHE A 5 -4.251 -14.334 -5.480 1.00 0.00 C ATOM 4 O PHE A 5 -3.813 -14.562 -6.590 1.00 0.00 O ATOM 5 CB PHE A 5 -4.376 -16.662 -4.536 1.00 0.00 C ATOM 6 CG PHE A 5 -4.744 -17.244 -3.192 1.00 0.00 C ATOM 7 CD1 PHE A 5 -6.090 -17.391 -2.836 1.00 0.00 C ATOM 8 CD2 PHE A 5 -3.737 -17.635 -2.301 1.00 0.00 C ATOM 9 CE1 PHE A 5 -6.430 -17.930 -1.591 1.00 0.00 C ATOM 10 CE2 PHE A 5 -4.078 -18.175 -1.055 1.00 0.00 C ATOM 11 CZ PHE A 5 -5.424 -18.322 -0.699 1.00 0.00 C ATOM 0 HA PHE A 5 -5.429 -14.892 -3.805 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.621 -17.368 -5.329 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.301 -16.486 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.866 -17.088 -3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.699 -17.520 -2.575 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.469 -18.044 -1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.302 -18.478 -0.368 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.686 -18.737 0.263 1.00 0.00 H new ATOM 21 N GLU A 6 -3.989 -13.212 -4.866 1.00 0.00 N ATOM 22 CA GLU A 6 -3.136 -12.182 -5.526 1.00 0.00 C ATOM 23 C GLU A 6 -1.657 -12.560 -5.405 1.00 0.00 C ATOM 24 O GLU A 6 -1.318 -13.646 -4.975 1.00 0.00 O ATOM 25 CB GLU A 6 -3.422 -10.886 -4.768 1.00 0.00 C ATOM 26 CG GLU A 6 -4.750 -10.296 -5.244 1.00 0.00 C ATOM 27 CD GLU A 6 -5.908 -11.059 -4.599 1.00 0.00 C ATOM 28 OE1 GLU A 6 -5.884 -11.221 -3.389 1.00 0.00 O ATOM 29 OE2 GLU A 6 -6.801 -11.468 -5.324 1.00 0.00 O ATOM 0 H GLU A 6 -4.328 -12.964 -3.937 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.352 -12.088 -6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.462 -11.081 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.615 -10.171 -4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.806 -9.240 -4.981 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.819 -10.359 -6.330 1.00 0.00 H new ATOM 36 N ILE A 7 -0.775 -11.675 -5.779 1.00 0.00 N ATOM 37 CA ILE A 7 0.682 -11.986 -5.684 1.00 0.00 C ATOM 38 C ILE A 7 1.031 -12.450 -4.261 1.00 0.00 C ATOM 39 O ILE A 7 0.521 -11.912 -3.298 1.00 0.00 O ATOM 40 CB ILE A 7 1.391 -10.671 -6.007 1.00 0.00 C ATOM 41 CG1 ILE A 7 0.884 -9.571 -5.069 1.00 0.00 C ATOM 42 CG2 ILE A 7 1.100 -10.278 -7.457 1.00 0.00 C ATOM 43 CD1 ILE A 7 2.063 -8.973 -4.300 1.00 0.00 C ATOM 0 H ILE A 7 -0.998 -10.750 -6.146 1.00 0.00 H new ATOM 0 HA ILE A 7 0.979 -12.785 -6.363 1.00 0.00 H new ATOM 0 HB ILE A 7 2.465 -10.796 -5.872 1.00 0.00 H new ATOM 0 HG12 ILE A 7 0.378 -8.794 -5.642 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.152 -9.981 -4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.605 -9.340 -7.688 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.462 -11.059 -8.125 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.025 -10.154 -7.592 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.703 -8.190 -3.633 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.549 -9.754 -3.715 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.779 -8.548 -5.004 1.00 0.00 H new ATOM 55 N PRO A 8 1.891 -13.437 -4.170 1.00 0.00 N ATOM 56 CA PRO A 8 2.295 -13.962 -2.842 1.00 0.00 C ATOM 57 C PRO A 8 3.225 -12.970 -2.129 1.00 0.00 C ATOM 58 O PRO A 8 2.771 -12.101 -1.410 1.00 0.00 O ATOM 59 CB PRO A 8 3.012 -15.268 -3.175 1.00 0.00 C ATOM 60 CG PRO A 8 3.501 -15.099 -4.581 1.00 0.00 C ATOM 61 CD PRO A 8 2.557 -14.150 -5.272 1.00 0.00 C ATOM 0 HA PRO A 8 1.455 -14.113 -2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.840 -15.449 -2.489 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.337 -16.120 -3.092 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.517 -14.705 -4.590 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.527 -16.059 -5.097 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.092 -13.461 -5.926 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.838 -14.685 -5.892 1.00 0.00 H new ATOM 69 N ASP A 9 4.522 -13.082 -2.319 1.00 0.00 N ATOM 70 CA ASP A 9 5.483 -12.145 -1.649 1.00 0.00 C ATOM 71 C ASP A 9 5.449 -12.334 -0.126 1.00 0.00 C ATOM 72 O ASP A 9 6.400 -12.803 0.468 1.00 0.00 O ATOM 73 CB ASP A 9 5.031 -10.730 -2.032 1.00 0.00 C ATOM 74 CG ASP A 9 6.200 -9.757 -1.853 1.00 0.00 C ATOM 75 OD1 ASP A 9 7.004 -9.655 -2.764 1.00 0.00 O ATOM 76 OD2 ASP A 9 6.271 -9.135 -0.807 1.00 0.00 O ATOM 0 H ASP A 9 4.957 -13.787 -2.914 1.00 0.00 H new ATOM 0 HA ASP A 9 6.509 -12.332 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.685 -10.714 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.190 -10.424 -1.410 1.00 0.00 H new ATOM 81 N ASP A 10 4.367 -11.977 0.509 1.00 0.00 N ATOM 82 CA ASP A 10 4.279 -12.141 1.989 1.00 0.00 C ATOM 83 C ASP A 10 2.821 -12.093 2.440 1.00 0.00 C ATOM 84 O ASP A 10 2.393 -12.851 3.288 1.00 0.00 O ATOM 85 CB ASP A 10 5.061 -10.961 2.567 1.00 0.00 C ATOM 86 CG ASP A 10 6.249 -11.483 3.376 1.00 0.00 C ATOM 87 OD1 ASP A 10 7.107 -12.122 2.788 1.00 0.00 O ATOM 88 OD2 ASP A 10 6.283 -11.235 4.569 1.00 0.00 O ATOM 0 H ASP A 10 3.539 -11.578 0.067 1.00 0.00 H new ATOM 0 HA ASP A 10 4.682 -13.097 2.323 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.411 -10.314 1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.412 -10.357 3.202 1.00 0.00 H new ATOM 93 N VAL A 11 2.057 -11.209 1.872 1.00 0.00 N ATOM 94 CA VAL A 11 0.620 -11.101 2.252 1.00 0.00 C ATOM 95 C VAL A 11 -0.235 -10.824 1.009 1.00 0.00 C ATOM 96 O VAL A 11 0.279 -10.408 -0.011 1.00 0.00 O ATOM 97 CB VAL A 11 0.551 -9.926 3.225 1.00 0.00 C ATOM 98 CG1 VAL A 11 1.433 -10.219 4.442 1.00 0.00 C ATOM 99 CG2 VAL A 11 1.046 -8.657 2.530 1.00 0.00 C ATOM 0 H VAL A 11 2.365 -10.551 1.156 1.00 0.00 H new ATOM 0 HA VAL A 11 0.241 -12.020 2.700 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.480 -9.783 3.549 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.384 -9.381 5.137 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.080 -11.123 4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.464 -10.362 4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.997 -7.819 3.225 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.077 -8.799 2.205 1.00 0.00 H new ATOM 0 HG23 VAL A 11 0.418 -8.448 1.664 1.00 0.00 H new ATOM 109 N PRO A 12 -1.517 -11.068 1.129 1.00 0.00 N ATOM 110 CA PRO A 12 -2.439 -10.840 -0.012 1.00 0.00 C ATOM 111 C PRO A 12 -2.672 -9.342 -0.230 1.00 0.00 C ATOM 112 O PRO A 12 -3.053 -8.625 0.674 1.00 0.00 O ATOM 113 CB PRO A 12 -3.728 -11.530 0.424 1.00 0.00 C ATOM 114 CG PRO A 12 -3.677 -11.540 1.919 1.00 0.00 C ATOM 115 CD PRO A 12 -2.225 -11.569 2.318 1.00 0.00 C ATOM 0 HA PRO A 12 -2.050 -11.225 -0.955 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.605 -10.992 0.063 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.788 -12.542 0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.170 -10.657 2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.202 -12.409 2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.038 -10.940 3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.903 -12.577 2.579 1.00 0.00 H new ATOM 123 N LEU A 13 -2.458 -8.867 -1.428 1.00 0.00 N ATOM 124 CA LEU A 13 -2.677 -7.417 -1.710 1.00 0.00 C ATOM 125 C LEU A 13 -4.087 -7.008 -1.267 1.00 0.00 C ATOM 126 O LEU A 13 -5.018 -7.777 -1.397 1.00 0.00 O ATOM 127 CB LEU A 13 -2.532 -7.293 -3.228 1.00 0.00 C ATOM 128 CG LEU A 13 -2.129 -5.864 -3.591 1.00 0.00 C ATOM 129 CD1 LEU A 13 -1.385 -5.867 -4.929 1.00 0.00 C ATOM 130 CD2 LEU A 13 -3.385 -4.997 -3.710 1.00 0.00 C ATOM 0 H LEU A 13 -2.141 -9.420 -2.224 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.976 -6.773 -1.178 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.782 -7.996 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.472 -7.551 -3.715 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.479 -5.461 -2.815 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.098 -4.848 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.492 -6.486 -4.847 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.035 -6.269 -5.706 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.100 -3.977 -3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.034 -5.401 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.917 -4.995 -2.759 1.00 0.00 H new ATOM 142 N PRO A 14 -4.207 -5.809 -0.749 1.00 0.00 N ATOM 143 CA PRO A 14 -5.531 -5.323 -0.282 1.00 0.00 C ATOM 144 C PRO A 14 -6.484 -5.132 -1.472 1.00 0.00 C ATOM 145 O PRO A 14 -6.103 -4.648 -2.518 1.00 0.00 O ATOM 146 CB PRO A 14 -5.199 -4.005 0.413 1.00 0.00 C ATOM 147 CG PRO A 14 -3.917 -3.554 -0.207 1.00 0.00 C ATOM 148 CD PRO A 14 -3.149 -4.802 -0.546 1.00 0.00 C ATOM 0 HA PRO A 14 -6.044 -6.017 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.990 -3.270 0.264 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.090 -4.142 1.489 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.106 -2.959 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.352 -2.925 0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.543 -4.670 -1.442 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.471 -5.088 0.258 1.00 0.00 H new ATOM 156 N ALA A 15 -7.719 -5.542 -1.318 1.00 0.00 N ATOM 157 CA ALA A 15 -8.709 -5.427 -2.436 1.00 0.00 C ATOM 158 C ALA A 15 -9.400 -4.065 -2.442 1.00 0.00 C ATOM 159 O ALA A 15 -9.868 -3.588 -1.427 1.00 0.00 O ATOM 160 CB ALA A 15 -9.731 -6.517 -2.152 1.00 0.00 C ATOM 0 H ALA A 15 -8.087 -5.954 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.225 -5.530 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.499 -6.506 -2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.235 -7.488 -2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.192 -6.339 -1.181 1.00 0.00 H new ATOM 166 N GLY A 16 -9.476 -3.440 -3.588 1.00 0.00 N ATOM 167 CA GLY A 16 -10.135 -2.107 -3.674 1.00 0.00 C ATOM 168 C GLY A 16 -9.099 -1.027 -3.369 1.00 0.00 C ATOM 169 O GLY A 16 -9.427 0.067 -2.951 1.00 0.00 O ATOM 0 H GLY A 16 -9.108 -3.798 -4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.555 -1.957 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.962 -2.048 -2.966 1.00 0.00 H new ATOM 173 N TRP A 17 -7.844 -1.333 -3.565 1.00 0.00 N ATOM 174 CA TRP A 17 -6.773 -0.340 -3.277 1.00 0.00 C ATOM 175 C TRP A 17 -6.115 0.118 -4.583 1.00 0.00 C ATOM 176 O TRP A 17 -5.898 -0.664 -5.487 1.00 0.00 O ATOM 177 CB TRP A 17 -5.779 -1.100 -2.398 1.00 0.00 C ATOM 178 CG TRP A 17 -6.352 -1.248 -1.021 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.555 -1.794 -0.732 1.00 0.00 C ATOM 180 CD2 TRP A 17 -5.763 -0.862 0.252 1.00 0.00 C ATOM 181 NE1 TRP A 17 -7.749 -1.747 0.637 1.00 0.00 N ATOM 182 CE2 TRP A 17 -6.672 -1.182 1.288 1.00 0.00 C ATOM 183 CE3 TRP A 17 -4.545 -0.267 0.603 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -6.378 -0.916 2.624 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -4.243 -0.001 1.949 1.00 0.00 C ATOM 186 CH2 TRP A 17 -5.160 -0.325 2.955 1.00 0.00 C ATOM 0 H TRP A 17 -7.515 -2.233 -3.914 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.147 0.559 -2.788 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.572 -2.081 -2.826 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.830 -0.565 -2.355 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.250 -2.200 -1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.587 -2.089 1.108 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.832 -0.011 -0.167 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.089 -1.166 3.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.299 0.455 2.208 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.924 -0.117 3.988 1.00 0.00 H new ATOM 197 N GLU A 18 -5.799 1.379 -4.688 1.00 0.00 N ATOM 198 CA GLU A 18 -5.158 1.887 -5.936 1.00 0.00 C ATOM 199 C GLU A 18 -3.673 2.161 -5.691 1.00 0.00 C ATOM 200 O GLU A 18 -3.163 3.214 -6.018 1.00 0.00 O ATOM 201 CB GLU A 18 -5.898 3.183 -6.270 1.00 0.00 C ATOM 202 CG GLU A 18 -5.770 4.160 -5.100 1.00 0.00 C ATOM 203 CD GLU A 18 -7.160 4.475 -4.543 1.00 0.00 C ATOM 204 OE1 GLU A 18 -7.759 3.586 -3.962 1.00 0.00 O ATOM 205 OE2 GLU A 18 -7.601 5.601 -4.706 1.00 0.00 O ATOM 0 H GLU A 18 -5.956 2.080 -3.964 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.218 1.167 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.485 3.627 -7.175 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.949 2.973 -6.469 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.143 3.729 -4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.283 5.077 -5.430 1.00 0.00 H new ATOM 212 N MET A 19 -2.987 1.218 -5.103 1.00 0.00 N ATOM 213 CA MET A 19 -1.531 1.393 -4.806 1.00 0.00 C ATOM 214 C MET A 19 -0.779 2.055 -5.968 1.00 0.00 C ATOM 215 O MET A 19 -1.025 1.780 -7.125 1.00 0.00 O ATOM 216 CB MET A 19 -1.008 -0.015 -4.524 1.00 0.00 C ATOM 217 CG MET A 19 -0.851 -0.838 -5.816 1.00 0.00 C ATOM 218 SD MET A 19 -2.469 -1.403 -6.407 1.00 0.00 S ATOM 219 CE MET A 19 -2.974 -2.275 -4.903 1.00 0.00 C ATOM 0 H MET A 19 -3.377 0.322 -4.811 1.00 0.00 H new ATOM 0 HA MET A 19 -1.376 2.060 -3.958 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.046 0.050 -4.016 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.692 -0.528 -3.848 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.368 -0.233 -6.583 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.204 -1.696 -5.632 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.854 -2.883 -5.113 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.161 -2.918 -4.565 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.211 -1.550 -4.124 1.00 0.00 H new ATOM 229 N ALA A 20 0.135 2.930 -5.651 1.00 0.00 N ATOM 230 CA ALA A 20 0.917 3.626 -6.711 1.00 0.00 C ATOM 231 C ALA A 20 2.357 3.839 -6.232 1.00 0.00 C ATOM 232 O ALA A 20 2.902 3.028 -5.511 1.00 0.00 O ATOM 233 CB ALA A 20 0.206 4.965 -6.906 1.00 0.00 C ATOM 0 H ALA A 20 0.375 3.195 -4.696 1.00 0.00 H new ATOM 0 HA ALA A 20 0.969 3.058 -7.640 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.721 5.542 -7.674 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.824 4.788 -7.215 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.213 5.521 -5.968 1.00 0.00 H new ATOM 239 N LYS A 21 2.978 4.921 -6.616 1.00 0.00 N ATOM 240 CA LYS A 21 4.378 5.169 -6.168 1.00 0.00 C ATOM 241 C LYS A 21 4.546 6.626 -5.728 1.00 0.00 C ATOM 242 O LYS A 21 4.125 7.542 -6.405 1.00 0.00 O ATOM 243 CB LYS A 21 5.247 4.875 -7.391 1.00 0.00 C ATOM 244 CG LYS A 21 5.060 3.414 -7.809 1.00 0.00 C ATOM 245 CD LYS A 21 4.370 3.359 -9.175 1.00 0.00 C ATOM 246 CE LYS A 21 4.896 2.156 -9.962 1.00 0.00 C ATOM 247 NZ LYS A 21 4.771 2.554 -11.393 1.00 0.00 N ATOM 0 H LYS A 21 2.579 5.641 -7.218 1.00 0.00 H new ATOM 0 HA LYS A 21 4.652 4.547 -5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.974 5.537 -8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.295 5.068 -7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.026 2.912 -7.857 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.463 2.886 -7.066 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.291 3.280 -9.047 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.559 4.280 -9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.931 1.935 -9.702 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.315 1.259 -9.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.112 1.781 -11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.774 2.752 -11.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.340 3.407 -11.567 1.00 0.00 H new ATOM 261 N THR A 22 5.157 6.844 -4.595 1.00 0.00 N ATOM 262 CA THR A 22 5.353 8.241 -4.109 1.00 0.00 C ATOM 263 C THR A 22 6.143 9.053 -5.138 1.00 0.00 C ATOM 264 O THR A 22 6.619 8.528 -6.125 1.00 0.00 O ATOM 265 CB THR A 22 6.147 8.098 -2.810 1.00 0.00 C ATOM 266 OG1 THR A 22 7.415 7.525 -3.095 1.00 0.00 O ATOM 267 CG2 THR A 22 5.385 7.197 -1.838 1.00 0.00 C ATOM 0 H THR A 22 5.529 6.116 -3.985 1.00 0.00 H new ATOM 0 HA THR A 22 4.409 8.763 -3.954 1.00 0.00 H new ATOM 0 HB THR A 22 6.283 9.080 -2.357 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.927 7.434 -2.264 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.953 7.097 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.412 7.637 -1.620 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.246 6.213 -2.287 1.00 0.00 H new ATOM 275 N SER A 23 6.286 10.331 -4.914 1.00 0.00 N ATOM 276 CA SER A 23 7.047 11.176 -5.882 1.00 0.00 C ATOM 277 C SER A 23 8.511 10.732 -5.935 1.00 0.00 C ATOM 278 O SER A 23 9.104 10.643 -6.991 1.00 0.00 O ATOM 279 CB SER A 23 6.937 12.599 -5.334 1.00 0.00 C ATOM 280 OG SER A 23 7.287 13.526 -6.352 1.00 0.00 O ATOM 0 H SER A 23 5.911 10.827 -4.105 1.00 0.00 H new ATOM 0 HA SER A 23 6.656 11.098 -6.896 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.921 12.789 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.595 12.721 -4.474 1.00 0.00 H new ATOM 0 HG SER A 23 7.215 14.439 -6.002 1.00 0.00 H new HETATM 286 N ESD A 24 9.096 10.451 -4.802 1.00 0.00 N HETATM 287 CG ESD A 24 11.086 10.549 -3.471 1.00 0.00 C HETATM 288 SB ESD A 24 11.389 9.169 -2.341 1.00 0.00 S HETATM 289 CD ESD A 24 10.520 10.014 -4.790 1.00 0.00 C HETATM 290 CA ESD A 24 12.849 8.475 -3.213 1.00 0.00 C HETATM 291 C ESD A 24 12.644 7.401 -4.228 1.00 0.00 C HETATM 292 O ESD A 24 13.445 7.218 -5.122 1.00 0.00 O HETATM 0 HG2 ESD A 24 10.386 11.254 -3.022 1.00 0.00 H new HETATM 0 HG1 ESD A 24 12.013 11.093 -3.655 1.00 0.00 H new HETATM 0 HD2 ESD A 24 11.064 10.416 -5.645 1.00 0.00 H new HETATM 0 HD1 ESD A 24 10.600 8.928 -4.843 1.00 0.00 H new HETATM 0 HA2 ESD A 24 13.530 8.086 -2.456 1.00 0.00 H new HETATM 0 HA1 ESD A 24 13.360 9.301 -3.707 1.00 0.00 H new HETATM 0 H ESD A 24 8.721 10.989 -4.021 1.00 0.00 H new ATOM 300 N GLY A 25 11.570 6.665 -4.119 1.00 0.00 N ATOM 301 CA GLY A 25 11.314 5.576 -5.104 1.00 0.00 C ATOM 302 C GLY A 25 10.725 4.363 -4.380 1.00 0.00 C ATOM 303 O GLY A 25 11.440 3.548 -3.832 1.00 0.00 O ATOM 0 H GLY A 25 10.862 6.771 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.626 5.923 -5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.241 5.299 -5.606 1.00 0.00 H new ATOM 307 N GLN A 26 9.426 4.237 -4.375 1.00 0.00 N ATOM 308 CA GLN A 26 8.793 3.075 -3.686 1.00 0.00 C ATOM 309 C GLN A 26 7.284 3.065 -3.947 1.00 0.00 C ATOM 310 O GLN A 26 6.692 4.076 -4.263 1.00 0.00 O ATOM 311 CB GLN A 26 9.080 3.293 -2.201 1.00 0.00 C ATOM 312 CG GLN A 26 8.667 2.045 -1.415 1.00 0.00 C ATOM 313 CD GLN A 26 9.689 0.932 -1.654 1.00 0.00 C ATOM 314 OE1 GLN A 26 9.823 0.442 -2.758 1.00 0.00 O ATOM 315 NE2 GLN A 26 10.419 0.507 -0.659 1.00 0.00 N ATOM 0 H GLN A 26 8.776 4.887 -4.817 1.00 0.00 H new ATOM 0 HA GLN A 26 9.182 2.120 -4.040 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.140 3.497 -2.050 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.533 4.163 -1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.606 2.275 -0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.676 1.717 -1.727 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.307 0.918 0.268 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.102 -0.236 -0.808 1.00 0.00 H new ATOM 324 N ARG A 27 6.659 1.926 -3.815 1.00 0.00 N ATOM 325 CA ARG A 27 5.189 1.852 -4.055 1.00 0.00 C ATOM 326 C ARG A 27 4.450 1.622 -2.734 1.00 0.00 C ATOM 327 O ARG A 27 5.023 1.171 -1.762 1.00 0.00 O ATOM 328 CB ARG A 27 5.002 0.658 -4.990 1.00 0.00 C ATOM 329 CG ARG A 27 5.837 0.863 -6.255 1.00 0.00 C ATOM 330 CD ARG A 27 6.964 -0.171 -6.296 1.00 0.00 C ATOM 331 NE ARG A 27 6.301 -1.443 -6.710 1.00 0.00 N ATOM 332 CZ ARG A 27 5.932 -1.635 -7.955 1.00 0.00 C ATOM 333 NH1 ARG A 27 6.131 -0.718 -8.869 1.00 0.00 N ATOM 334 NH2 ARG A 27 5.355 -2.758 -8.288 1.00 0.00 N ATOM 0 H ARG A 27 7.102 1.045 -3.552 1.00 0.00 H new ATOM 0 HA ARG A 27 4.792 2.772 -4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.304 -0.261 -4.488 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.949 0.548 -5.250 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.207 0.765 -7.139 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.253 1.870 -6.270 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.741 0.119 -7.004 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.442 -0.273 -5.322 1.00 0.00 H new ATOM 0 HE ARG A 27 6.133 -2.172 -6.017 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.580 0.163 -8.618 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.837 -0.885 -9.831 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.194 -3.477 -7.583 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.065 -2.916 -9.253 1.00 0.00 H new ATOM 348 N TYR A 28 3.181 1.925 -2.691 1.00 0.00 N ATOM 349 CA TYR A 28 2.409 1.720 -1.432 1.00 0.00 C ATOM 350 C TYR A 28 0.952 1.413 -1.751 1.00 0.00 C ATOM 351 O TYR A 28 0.452 1.757 -2.801 1.00 0.00 O ATOM 352 CB TYR A 28 2.517 3.043 -0.670 1.00 0.00 C ATOM 353 CG TYR A 28 1.852 4.155 -1.460 1.00 0.00 C ATOM 354 CD1 TYR A 28 2.446 4.624 -2.637 1.00 0.00 C ATOM 355 CD2 TYR A 28 0.652 4.723 -1.009 1.00 0.00 C ATOM 356 CE1 TYR A 28 1.844 5.656 -3.364 1.00 0.00 C ATOM 357 CE2 TYR A 28 0.054 5.760 -1.738 1.00 0.00 C ATOM 358 CZ TYR A 28 0.651 6.224 -2.915 1.00 0.00 C ATOM 359 OH TYR A 28 0.065 7.247 -3.631 1.00 0.00 O ATOM 0 H TYR A 28 2.646 2.305 -3.472 1.00 0.00 H new ATOM 0 HA TYR A 28 2.795 0.883 -0.850 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.045 2.948 0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.565 3.287 -0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.371 4.188 -2.985 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.190 4.362 -0.102 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.303 6.014 -4.274 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.869 6.201 -1.391 1.00 0.00 H new ATOM 0 HH TYR A 28 0.465 7.291 -4.525 1.00 0.00 H new ATOM 369 N PHE A 29 0.265 0.779 -0.848 1.00 0.00 N ATOM 370 CA PHE A 29 -1.162 0.460 -1.105 1.00 0.00 C ATOM 371 C PHE A 29 -2.045 1.568 -0.558 1.00 0.00 C ATOM 372 O PHE A 29 -2.526 1.535 0.552 1.00 0.00 O ATOM 373 CB PHE A 29 -1.406 -0.886 -0.433 1.00 0.00 C ATOM 374 CG PHE A 29 -0.443 -1.867 -1.046 1.00 0.00 C ATOM 375 CD1 PHE A 29 0.861 -1.947 -0.558 1.00 0.00 C ATOM 376 CD2 PHE A 29 -0.844 -2.666 -2.121 1.00 0.00 C ATOM 377 CE1 PHE A 29 1.773 -2.832 -1.138 1.00 0.00 C ATOM 378 CE2 PHE A 29 0.070 -3.550 -2.707 1.00 0.00 C ATOM 379 CZ PHE A 29 1.379 -3.635 -2.215 1.00 0.00 C ATOM 0 H PHE A 29 0.628 0.469 0.053 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.401 0.393 -2.166 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -1.249 -0.813 0.643 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.435 -1.211 -0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.166 -1.324 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.854 -2.602 -2.498 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.781 -2.897 -0.756 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.234 -4.167 -3.539 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.083 -4.319 -2.666 1.00 0.00 H new ATOM 389 N LEU A 30 -2.241 2.550 -1.367 1.00 0.00 N ATOM 390 CA LEU A 30 -3.083 3.710 -0.996 1.00 0.00 C ATOM 391 C LEU A 30 -4.476 3.231 -0.576 1.00 0.00 C ATOM 392 O LEU A 30 -5.246 2.754 -1.386 1.00 0.00 O ATOM 393 CB LEU A 30 -3.146 4.507 -2.296 1.00 0.00 C ATOM 394 CG LEU A 30 -3.215 6.004 -1.990 1.00 0.00 C ATOM 395 CD1 LEU A 30 -2.497 6.784 -3.092 1.00 0.00 C ATOM 396 CD2 LEU A 30 -4.676 6.444 -1.933 1.00 0.00 C ATOM 0 H LEU A 30 -1.841 2.603 -2.304 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.697 4.291 -0.158 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.269 4.292 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.019 4.205 -2.875 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.735 6.200 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.546 7.851 -2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.454 6.471 -3.139 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.978 6.587 -4.050 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.726 7.511 -1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.153 6.247 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.193 5.889 -1.150 1.00 0.00 H new ATOM 408 N ASN A 31 -4.807 3.346 0.682 1.00 0.00 N ATOM 409 CA ASN A 31 -6.150 2.889 1.146 1.00 0.00 C ATOM 410 C ASN A 31 -7.202 3.976 0.895 1.00 0.00 C ATOM 411 O ASN A 31 -7.961 4.328 1.775 1.00 0.00 O ATOM 412 CB ASN A 31 -5.985 2.641 2.647 1.00 0.00 C ATOM 413 CG ASN A 31 -7.170 1.831 3.174 1.00 0.00 C ATOM 414 OD1 ASN A 31 -8.213 1.787 2.557 1.00 0.00 O ATOM 415 ND2 ASN A 31 -7.055 1.188 4.304 1.00 0.00 N ATOM 0 H ASN A 31 -4.207 3.736 1.408 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.486 1.997 0.617 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.055 2.106 2.836 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.919 3.592 3.176 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.842 0.650 4.667 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.178 1.224 4.824 1.00 0.00 H new ATOM 422 N HIS A 32 -7.258 4.508 -0.296 1.00 0.00 N ATOM 423 CA HIS A 32 -8.267 5.565 -0.592 1.00 0.00 C ATOM 424 C HIS A 32 -9.676 5.025 -0.345 1.00 0.00 C ATOM 425 O HIS A 32 -10.573 5.751 0.035 1.00 0.00 O ATOM 426 CB HIS A 32 -8.069 5.900 -2.070 1.00 0.00 C ATOM 427 CG HIS A 32 -8.550 7.301 -2.334 1.00 0.00 C ATOM 428 ND1 HIS A 32 -7.885 8.444 -2.700 1.00 0.00 N flip ATOM 429 CD2 HIS A 32 -9.885 7.657 -2.228 1.00 0.00 C flip ATOM 430 CE1 HIS A 32 -8.791 9.495 -2.820 1.00 0.00 C flip ATOM 431 NE2 HIS A 32 -9.981 8.966 -2.524 1.00 0.00 N flip ATOM 0 H HIS A 32 -6.650 4.257 -1.075 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.147 6.444 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.016 5.809 -2.337 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.618 5.192 -2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.700 7.003 -1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.577 10.518 -3.094 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -10.856 9.490 -2.523 1.00 0.00 H new ATOM 439 N ILE A 33 -9.876 3.752 -0.563 1.00 0.00 N ATOM 440 CA ILE A 33 -11.228 3.150 -0.347 1.00 0.00 C ATOM 441 C ILE A 33 -11.813 3.591 0.999 1.00 0.00 C ATOM 442 O ILE A 33 -12.927 4.068 1.079 1.00 0.00 O ATOM 443 CB ILE A 33 -11.006 1.628 -0.380 1.00 0.00 C ATOM 444 CG1 ILE A 33 -12.296 0.910 0.018 1.00 0.00 C ATOM 445 CG2 ILE A 33 -9.884 1.198 0.568 1.00 0.00 C ATOM 446 CD1 ILE A 33 -12.680 -0.096 -1.068 1.00 0.00 C ATOM 0 H ILE A 33 -9.160 3.100 -0.882 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.940 3.469 -1.108 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.719 1.359 -1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -12.160 0.398 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -13.099 1.634 0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -9.758 0.117 0.516 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -8.954 1.686 0.276 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -10.140 1.485 1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -13.600 -0.607 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -12.834 0.428 -2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.880 -0.827 -1.186 1.00 0.00 H new ATOM 458 N ASP A 34 -11.071 3.426 2.047 1.00 0.00 N ATOM 459 CA ASP A 34 -11.581 3.826 3.391 1.00 0.00 C ATOM 460 C ASP A 34 -10.421 4.164 4.339 1.00 0.00 C ATOM 461 O ASP A 34 -10.483 3.907 5.525 1.00 0.00 O ATOM 462 CB ASP A 34 -12.351 2.604 3.890 1.00 0.00 C ATOM 463 CG ASP A 34 -12.938 2.894 5.274 1.00 0.00 C ATOM 464 OD1 ASP A 34 -13.283 4.038 5.520 1.00 0.00 O ATOM 465 OD2 ASP A 34 -13.031 1.967 6.064 1.00 0.00 O ATOM 0 H ASP A 34 -10.131 3.031 2.039 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.205 4.718 3.346 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.149 2.355 3.191 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.689 1.740 3.939 1.00 0.00 H new ATOM 470 N GLN A 35 -9.365 4.747 3.831 1.00 0.00 N ATOM 471 CA GLN A 35 -8.209 5.107 4.712 1.00 0.00 C ATOM 472 C GLN A 35 -7.111 5.797 3.892 1.00 0.00 C ATOM 473 O GLN A 35 -7.376 6.407 2.875 1.00 0.00 O ATOM 474 CB GLN A 35 -7.704 3.780 5.286 1.00 0.00 C ATOM 475 CG GLN A 35 -7.704 3.853 6.814 1.00 0.00 C ATOM 476 CD GLN A 35 -6.990 2.625 7.384 1.00 0.00 C ATOM 477 OE1 GLN A 35 -5.837 2.697 7.758 1.00 0.00 O ATOM 478 NE2 GLN A 35 -7.634 1.491 7.467 1.00 0.00 N ATOM 0 H GLN A 35 -9.252 4.989 2.847 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.498 5.801 5.502 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.340 2.961 4.950 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.698 3.573 4.921 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.205 4.763 7.145 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.727 3.897 7.187 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.603 1.430 7.153 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.168 0.666 7.846 1.00 0.00 H new ATOM 487 N THR A 36 -5.880 5.715 4.330 1.00 0.00 N ATOM 488 CA THR A 36 -4.775 6.375 3.574 1.00 0.00 C ATOM 489 C THR A 36 -3.677 5.361 3.231 1.00 0.00 C ATOM 490 O THR A 36 -3.857 4.167 3.366 1.00 0.00 O ATOM 491 CB THR A 36 -4.235 7.449 4.519 1.00 0.00 C ATOM 492 OG1 THR A 36 -3.810 6.840 5.730 1.00 0.00 O ATOM 493 CG2 THR A 36 -5.334 8.469 4.817 1.00 0.00 C ATOM 0 H THR A 36 -5.594 5.221 5.175 1.00 0.00 H new ATOM 0 HA THR A 36 -5.120 6.796 2.629 1.00 0.00 H new ATOM 0 HB THR A 36 -3.391 7.955 4.050 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.462 7.526 6.337 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.948 9.234 5.491 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.659 8.935 3.887 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.180 7.966 5.286 1.00 0.00 H new ATOM 501 N THR A 37 -2.538 5.827 2.788 1.00 0.00 N ATOM 502 CA THR A 37 -1.433 4.884 2.439 1.00 0.00 C ATOM 503 C THR A 37 -1.083 4.021 3.654 1.00 0.00 C ATOM 504 O THR A 37 -0.895 4.520 4.746 1.00 0.00 O ATOM 505 CB THR A 37 -0.238 5.763 2.044 1.00 0.00 C ATOM 506 OG1 THR A 37 0.261 6.425 3.197 1.00 0.00 O ATOM 507 CG2 THR A 37 -0.671 6.802 1.006 1.00 0.00 C ATOM 0 H THR A 37 -2.325 6.815 2.653 1.00 0.00 H new ATOM 0 HA THR A 37 -1.714 4.211 1.629 1.00 0.00 H new ATOM 0 HB THR A 37 0.542 5.134 1.614 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.502 7.347 2.967 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.184 7.421 0.732 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.050 6.294 0.119 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.455 7.432 1.427 1.00 0.00 H new ATOM 515 N THR A 38 -1.003 2.732 3.476 1.00 0.00 N ATOM 516 CA THR A 38 -0.671 1.841 4.626 1.00 0.00 C ATOM 517 C THR A 38 0.843 1.757 4.818 1.00 0.00 C ATOM 518 O THR A 38 1.356 2.001 5.892 1.00 0.00 O ATOM 519 CB THR A 38 -1.235 0.468 4.252 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.212 0.309 2.839 1.00 0.00 O ATOM 521 CG2 THR A 38 -2.672 0.352 4.760 1.00 0.00 C ATOM 0 H THR A 38 -1.153 2.256 2.586 1.00 0.00 H new ATOM 0 HA THR A 38 -1.091 2.214 5.560 1.00 0.00 H new ATOM 0 HB THR A 38 -0.625 -0.311 4.710 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.435 -0.230 2.583 1.00 0.00 H new ATOM 0 HG21 THR A 38 -3.074 -0.626 4.494 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.685 0.467 5.844 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.283 1.132 4.305 1.00 0.00 H new ATOM 529 N TRP A 39 1.563 1.409 3.787 1.00 0.00 N ATOM 530 CA TRP A 39 3.045 1.303 3.918 1.00 0.00 C ATOM 531 C TRP A 39 3.402 0.372 5.080 1.00 0.00 C ATOM 532 O TRP A 39 4.458 0.479 5.671 1.00 0.00 O ATOM 533 CB TRP A 39 3.524 2.728 4.207 1.00 0.00 C ATOM 534 CG TRP A 39 4.924 2.896 3.709 1.00 0.00 C ATOM 535 CD1 TRP A 39 6.034 2.462 4.348 1.00 0.00 C ATOM 536 CD2 TRP A 39 5.380 3.534 2.483 1.00 0.00 C ATOM 537 NE1 TRP A 39 7.143 2.795 3.591 1.00 0.00 N ATOM 538 CE2 TRP A 39 6.792 3.457 2.431 1.00 0.00 C ATOM 539 CE3 TRP A 39 4.712 4.168 1.420 1.00 0.00 C ATOM 540 CZ2 TRP A 39 7.516 3.989 1.364 1.00 0.00 C ATOM 541 CZ3 TRP A 39 5.437 4.704 0.343 1.00 0.00 C ATOM 542 CH2 TRP A 39 6.836 4.615 0.315 1.00 0.00 C ATOM 0 H TRP A 39 1.191 1.194 2.862 1.00 0.00 H new ATOM 0 HA TRP A 39 3.511 0.893 3.022 1.00 0.00 H new ATOM 0 HB2 TRP A 39 2.866 3.449 3.723 1.00 0.00 H new ATOM 0 HB3 TRP A 39 3.482 2.927 5.278 1.00 0.00 H new ATOM 0 HD1 TRP A 39 6.052 1.941 5.294 1.00 0.00 H new ATOM 0 HE1 TRP A 39 8.103 2.578 3.857 1.00 0.00 H new ATOM 0 HE3 TRP A 39 3.635 4.243 1.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 8.594 3.918 1.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 4.914 5.188 -0.469 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.388 5.029 -0.516 1.00 0.00 H new ATOM 553 N GLN A 40 2.527 -0.540 5.414 1.00 0.00 N ATOM 554 CA GLN A 40 2.825 -1.470 6.541 1.00 0.00 C ATOM 555 C GLN A 40 1.822 -2.623 6.583 1.00 0.00 C ATOM 556 O GLN A 40 2.165 -3.742 6.910 1.00 0.00 O ATOM 557 CB GLN A 40 2.707 -0.613 7.801 1.00 0.00 C ATOM 558 CG GLN A 40 3.019 -1.470 9.030 1.00 0.00 C ATOM 559 CD GLN A 40 2.091 -1.071 10.179 1.00 0.00 C ATOM 560 OE1 GLN A 40 1.291 -0.167 10.044 1.00 0.00 O ATOM 561 NE2 GLN A 40 2.163 -1.714 11.312 1.00 0.00 N ATOM 0 H GLN A 40 1.625 -0.680 4.958 1.00 0.00 H new ATOM 0 HA GLN A 40 3.811 -1.924 6.439 1.00 0.00 H new ATOM 0 HB2 GLN A 40 3.397 0.229 7.747 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.702 -0.198 7.879 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.889 -2.526 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.060 -1.336 9.325 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.835 -2.473 11.426 1.00 0.00 H new ATOM 0 HE22 GLN A 40 1.548 -1.458 12.084 1.00 0.00 H new ATOM 570 N ASP A 41 0.586 -2.366 6.265 1.00 0.00 N ATOM 571 CA ASP A 41 -0.428 -3.459 6.302 1.00 0.00 C ATOM 572 C ASP A 41 -0.023 -4.596 5.348 1.00 0.00 C ATOM 573 O ASP A 41 0.275 -5.683 5.799 1.00 0.00 O ATOM 574 CB ASP A 41 -1.753 -2.813 5.891 1.00 0.00 C ATOM 575 CG ASP A 41 -2.624 -2.602 7.131 1.00 0.00 C ATOM 576 OD1 ASP A 41 -2.543 -3.420 8.033 1.00 0.00 O ATOM 577 OD2 ASP A 41 -3.358 -1.628 7.157 1.00 0.00 O ATOM 0 H ASP A 41 0.233 -1.452 5.982 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.512 -3.909 7.291 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.567 -1.859 5.397 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.272 -3.448 5.173 1.00 0.00 H new ATOM 582 N PRO A 42 -0.005 -4.325 4.060 1.00 0.00 N ATOM 583 CA PRO A 42 0.395 -5.374 3.092 1.00 0.00 C ATOM 584 C PRO A 42 1.915 -5.569 3.129 1.00 0.00 C ATOM 585 O PRO A 42 2.578 -5.158 4.060 1.00 0.00 O ATOM 586 CB PRO A 42 -0.045 -4.814 1.747 1.00 0.00 C ATOM 587 CG PRO A 42 -0.073 -3.330 1.929 1.00 0.00 C ATOM 588 CD PRO A 42 -0.343 -3.059 3.385 1.00 0.00 C ATOM 0 HA PRO A 42 -0.049 -6.347 3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.648 -5.100 0.956 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.027 -5.194 1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.876 -2.888 1.626 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.846 -2.882 1.305 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.267 -2.235 3.756 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -1.385 -2.785 3.552 1.00 0.00 H new ATOM 596 N ARG A 43 2.472 -6.189 2.123 1.00 0.00 N ATOM 597 CA ARG A 43 3.947 -6.401 2.109 1.00 0.00 C ATOM 598 C ARG A 43 4.424 -6.725 0.690 1.00 0.00 C ATOM 599 O ARG A 43 4.518 -7.874 0.303 1.00 0.00 O ATOM 600 CB ARG A 43 4.188 -7.590 3.039 1.00 0.00 C ATOM 601 CG ARG A 43 5.690 -7.753 3.277 1.00 0.00 C ATOM 602 CD ARG A 43 6.006 -7.488 4.750 1.00 0.00 C ATOM 603 NE ARG A 43 7.442 -7.870 4.907 1.00 0.00 N ATOM 604 CZ ARG A 43 8.059 -7.713 6.055 1.00 0.00 C ATOM 605 NH1 ARG A 43 7.436 -7.218 7.096 1.00 0.00 N ATOM 606 NH2 ARG A 43 9.314 -8.057 6.162 1.00 0.00 N ATOM 0 H ARG A 43 1.971 -6.556 1.314 1.00 0.00 H new ATOM 0 HA ARG A 43 4.492 -5.514 2.432 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.673 -7.434 3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.778 -8.499 2.599 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.005 -8.760 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.246 -7.061 2.645 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.845 -6.441 5.007 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.366 -8.079 5.405 1.00 0.00 H new ATOM 0 HE ARG A 43 7.949 -8.258 4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.455 -6.947 7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.932 -7.103 7.980 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.807 -8.444 5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.801 -7.939 7.050 1.00 0.00 H new ATOM 620 N LYS A 44 4.725 -5.721 -0.087 1.00 0.00 N ATOM 621 CA LYS A 44 5.197 -5.970 -1.480 1.00 0.00 C ATOM 622 C LYS A 44 5.667 -4.660 -2.119 1.00 0.00 C ATOM 623 O LYS A 44 5.162 -3.598 -1.808 1.00 0.00 O ATOM 624 CB LYS A 44 3.978 -6.526 -2.218 1.00 0.00 C ATOM 625 CG LYS A 44 4.306 -6.691 -3.705 1.00 0.00 C ATOM 626 CD LYS A 44 5.337 -7.808 -3.882 1.00 0.00 C ATOM 627 CE LYS A 44 5.929 -7.736 -5.291 1.00 0.00 C ATOM 628 NZ LYS A 44 4.969 -8.484 -6.150 1.00 0.00 N ATOM 0 H LYS A 44 4.665 -4.739 0.182 1.00 0.00 H new ATOM 0 HA LYS A 44 6.041 -6.659 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.689 -7.486 -1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.129 -5.854 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.400 -6.926 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.695 -5.756 -4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.128 -7.709 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.868 -8.779 -3.722 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.034 -6.703 -5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.922 -8.184 -5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.433 -8.744 -7.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.660 -9.346 -5.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.143 -7.885 -6.350 1.00 0.00 H new HETATM 642 N NH2 A 45 6.621 -4.689 -3.008 1.00 0.00 N TER 645 NH2 A 45 ATOM 646 N GLY B 45 10.975 12.448 9.982 1.00 0.00 N ATOM 647 CA GLY B 45 11.701 11.159 9.800 1.00 0.00 C ATOM 648 C GLY B 45 10.748 10.112 9.223 1.00 0.00 C ATOM 649 O GLY B 45 9.649 9.926 9.707 1.00 0.00 O ATOM 0 HA2 GLY B 45 12.551 11.300 9.132 1.00 0.00 H new ATOM 0 HA3 GLY B 45 12.099 10.816 10.755 1.00 0.00 H new ATOM 653 N THR B 46 11.160 9.426 8.192 1.00 0.00 N ATOM 654 CA THR B 46 10.275 8.389 7.585 1.00 0.00 C ATOM 655 C THR B 46 8.905 8.992 7.248 1.00 0.00 C ATOM 656 O THR B 46 7.892 8.520 7.726 1.00 0.00 O ATOM 657 CB THR B 46 10.137 7.307 8.658 1.00 0.00 C ATOM 658 OG1 THR B 46 11.415 7.029 9.215 1.00 0.00 O ATOM 659 CG2 THR B 46 9.563 6.036 8.033 1.00 0.00 C ATOM 0 H THR B 46 12.069 9.538 7.744 1.00 0.00 H new ATOM 0 HA THR B 46 10.683 7.991 6.656 1.00 0.00 H new ATOM 0 HB THR B 46 9.467 7.657 9.443 1.00 0.00 H new ATOM 0 HG1 THR B 46 11.328 6.337 9.904 1.00 0.00 H new ATOM 0 HG21 THR B 46 9.465 5.266 8.798 1.00 0.00 H new ATOM 0 HG22 THR B 46 8.583 6.251 7.607 1.00 0.00 H new ATOM 0 HG23 THR B 46 10.231 5.683 7.247 1.00 0.00 H new ATOM 667 N PRO B 47 8.915 10.019 6.433 1.00 0.00 N ATOM 668 CA PRO B 47 7.648 10.683 6.038 1.00 0.00 C ATOM 669 C PRO B 47 6.860 9.793 5.064 1.00 0.00 C ATOM 670 O PRO B 47 7.276 9.595 3.941 1.00 0.00 O ATOM 671 CB PRO B 47 8.113 11.961 5.344 1.00 0.00 C ATOM 672 CG PRO B 47 9.492 11.655 4.854 1.00 0.00 C ATOM 673 CD PRO B 47 10.087 10.654 5.809 1.00 0.00 C ATOM 0 HA PRO B 47 6.986 10.877 6.882 1.00 0.00 H new ATOM 0 HB2 PRO B 47 7.451 12.226 4.520 1.00 0.00 H new ATOM 0 HB3 PRO B 47 8.117 12.805 6.033 1.00 0.00 H new ATOM 0 HG2 PRO B 47 9.461 11.251 3.842 1.00 0.00 H new ATOM 0 HG3 PRO B 47 10.098 12.560 4.817 1.00 0.00 H new ATOM 0 HD2 PRO B 47 10.706 9.924 5.288 1.00 0.00 H new ATOM 0 HD3 PRO B 47 10.721 11.138 6.551 1.00 0.00 H new ATOM 681 N PRO B 48 5.740 9.282 5.521 1.00 0.00 N ATOM 682 CA PRO B 48 4.904 8.408 4.661 1.00 0.00 C ATOM 683 C PRO B 48 4.211 9.236 3.572 1.00 0.00 C ATOM 684 O PRO B 48 4.114 10.443 3.683 1.00 0.00 O ATOM 685 CB PRO B 48 3.882 7.818 5.628 1.00 0.00 C ATOM 686 CG PRO B 48 3.801 8.803 6.750 1.00 0.00 C ATOM 687 CD PRO B 48 5.152 9.461 6.858 1.00 0.00 C ATOM 0 HA PRO B 48 5.480 7.642 4.142 1.00 0.00 H new ATOM 0 HB2 PRO B 48 2.913 7.687 5.147 1.00 0.00 H new ATOM 0 HB3 PRO B 48 4.196 6.837 5.985 1.00 0.00 H new ATOM 0 HG2 PRO B 48 3.026 9.544 6.557 1.00 0.00 H new ATOM 0 HG3 PRO B 48 3.540 8.304 7.683 1.00 0.00 H new ATOM 0 HD2 PRO B 48 5.063 10.516 7.118 1.00 0.00 H new ATOM 0 HD3 PRO B 48 5.764 8.993 7.630 1.00 0.00 H new ATOM 695 N PRO B 49 3.746 8.561 2.547 1.00 0.00 N ATOM 696 CA PRO B 49 3.056 9.259 1.433 1.00 0.00 C ATOM 697 C PRO B 49 1.659 9.723 1.875 1.00 0.00 C ATOM 698 O PRO B 49 0.787 8.909 2.100 1.00 0.00 O ATOM 699 CB PRO B 49 2.951 8.188 0.349 1.00 0.00 C ATOM 700 CG PRO B 49 2.995 6.886 1.083 1.00 0.00 C ATOM 701 CD PRO B 49 3.816 7.109 2.326 1.00 0.00 C ATOM 0 HA PRO B 49 3.583 10.152 1.096 1.00 0.00 H new ATOM 0 HB2 PRO B 49 2.026 8.290 -0.218 1.00 0.00 H new ATOM 0 HB3 PRO B 49 3.772 8.267 -0.364 1.00 0.00 H new ATOM 0 HG2 PRO B 49 1.989 6.554 1.340 1.00 0.00 H new ATOM 0 HG3 PRO B 49 3.439 6.108 0.462 1.00 0.00 H new ATOM 0 HD2 PRO B 49 3.412 6.557 3.175 1.00 0.00 H new ATOM 0 HD3 PRO B 49 4.845 6.776 2.189 1.00 0.00 H new ATOM 709 N PRO B 50 1.487 11.019 1.985 1.00 0.00 N ATOM 710 CA PRO B 50 0.175 11.571 2.404 1.00 0.00 C ATOM 711 C PRO B 50 -0.851 11.424 1.277 1.00 0.00 C ATOM 712 O PRO B 50 -0.534 10.987 0.189 1.00 0.00 O ATOM 713 CB PRO B 50 0.473 13.042 2.681 1.00 0.00 C ATOM 714 CG PRO B 50 1.678 13.354 1.852 1.00 0.00 C ATOM 715 CD PRO B 50 2.475 12.082 1.735 1.00 0.00 C ATOM 0 HA PRO B 50 -0.248 11.059 3.268 1.00 0.00 H new ATOM 0 HB2 PRO B 50 -0.371 13.675 2.405 1.00 0.00 H new ATOM 0 HB3 PRO B 50 0.667 13.213 3.740 1.00 0.00 H new ATOM 0 HG2 PRO B 50 1.385 13.717 0.867 1.00 0.00 H new ATOM 0 HG3 PRO B 50 2.273 14.140 2.317 1.00 0.00 H new ATOM 0 HD2 PRO B 50 2.927 11.983 0.748 1.00 0.00 H new ATOM 0 HD3 PRO B 50 3.287 12.051 2.462 1.00 0.00 H new ATOM 723 N TYR B 51 -2.080 11.786 1.528 1.00 0.00 N ATOM 724 CA TYR B 51 -3.123 11.667 0.470 1.00 0.00 C ATOM 725 C TYR B 51 -2.672 12.387 -0.803 1.00 0.00 C ATOM 726 O TYR B 51 -2.120 13.469 -0.754 1.00 0.00 O ATOM 727 CB TYR B 51 -4.363 12.342 1.058 1.00 0.00 C ATOM 728 CG TYR B 51 -5.436 11.306 1.293 1.00 0.00 C ATOM 729 CD1 TYR B 51 -6.001 10.624 0.209 1.00 0.00 C ATOM 730 CD2 TYR B 51 -5.866 11.028 2.597 1.00 0.00 C ATOM 731 CE1 TYR B 51 -6.995 9.664 0.430 1.00 0.00 C ATOM 732 CE2 TYR B 51 -6.860 10.068 2.816 1.00 0.00 C ATOM 733 CZ TYR B 51 -7.425 9.386 1.732 1.00 0.00 C ATOM 734 OH TYR B 51 -8.406 8.439 1.948 1.00 0.00 O ATOM 0 H TYR B 51 -2.406 12.159 2.420 1.00 0.00 H new ATOM 0 HA TYR B 51 -3.315 10.630 0.195 1.00 0.00 H new ATOM 0 HB2 TYR B 51 -4.110 12.838 1.995 1.00 0.00 H new ATOM 0 HB3 TYR B 51 -4.728 13.112 0.378 1.00 0.00 H new ATOM 0 HD1 TYR B 51 -5.670 10.838 -0.797 1.00 0.00 H new ATOM 0 HD2 TYR B 51 -5.430 11.555 3.433 1.00 0.00 H new ATOM 0 HE1 TYR B 51 -7.431 9.137 -0.406 1.00 0.00 H new ATOM 0 HE2 TYR B 51 -7.191 9.853 3.821 1.00 0.00 H new ATOM 0 HH TYR B 51 -8.088 7.782 2.602 1.00 0.00 H new ATOM 744 N THR B 52 -2.899 11.796 -1.944 1.00 0.00 N ATOM 745 CA THR B 52 -2.484 12.447 -3.218 1.00 0.00 C ATOM 746 C THR B 52 -3.276 11.866 -4.392 1.00 0.00 C ATOM 747 O THR B 52 -2.900 10.866 -4.971 1.00 0.00 O ATOM 748 CB THR B 52 -0.996 12.122 -3.362 1.00 0.00 C ATOM 749 OG1 THR B 52 -0.314 12.501 -2.174 1.00 0.00 O ATOM 750 CG2 THR B 52 -0.417 12.890 -4.551 1.00 0.00 C ATOM 0 H THR B 52 -3.354 10.889 -2.049 1.00 0.00 H new ATOM 0 HA THR B 52 -2.668 13.521 -3.212 1.00 0.00 H new ATOM 0 HB THR B 52 -0.871 11.052 -3.528 1.00 0.00 H new ATOM 0 HG1 THR B 52 -0.743 13.294 -1.790 1.00 0.00 H new ATOM 0 HG21 THR B 52 0.643 12.658 -4.653 1.00 0.00 H new ATOM 0 HG22 THR B 52 -0.941 12.600 -5.462 1.00 0.00 H new ATOM 0 HG23 THR B 52 -0.540 13.961 -4.387 1.00 0.00 H new ATOM 758 N VAL B 53 -4.370 12.486 -4.747 1.00 0.00 N ATOM 759 CA VAL B 53 -5.190 11.973 -5.885 1.00 0.00 C ATOM 760 C VAL B 53 -5.580 10.512 -5.641 1.00 0.00 C ATOM 761 O VAL B 53 -5.096 9.874 -4.727 1.00 0.00 O ATOM 762 CB VAL B 53 -4.289 12.091 -7.118 1.00 0.00 C ATOM 763 CG1 VAL B 53 -5.082 11.707 -8.369 1.00 0.00 C ATOM 764 CG2 VAL B 53 -3.794 13.533 -7.252 1.00 0.00 C ATOM 0 H VAL B 53 -4.732 13.327 -4.298 1.00 0.00 H new ATOM 0 HA VAL B 53 -6.117 12.533 -6.007 1.00 0.00 H new ATOM 0 HB VAL B 53 -3.436 11.422 -7.009 1.00 0.00 H new ATOM 0 HG11 VAL B 53 -4.441 11.791 -9.246 1.00 0.00 H new ATOM 0 HG12 VAL B 53 -5.435 10.680 -8.275 1.00 0.00 H new ATOM 0 HG13 VAL B 53 -5.936 12.376 -8.478 1.00 0.00 H new ATOM 0 HG21 VAL B 53 -3.153 13.618 -8.129 1.00 0.00 H new ATOM 0 HG22 VAL B 53 -4.648 14.202 -7.361 1.00 0.00 H new ATOM 0 HG23 VAL B 53 -3.229 13.808 -6.362 1.00 0.00 H new ATOM 774 N GLY B 54 -6.454 9.977 -6.449 1.00 0.00 N ATOM 775 CA GLY B 54 -6.875 8.561 -6.261 1.00 0.00 C ATOM 776 C GLY B 54 -7.732 8.122 -7.450 1.00 0.00 C ATOM 777 O GLY B 54 -8.091 6.956 -7.498 1.00 0.00 O ATOM 778 OXT GLY B 54 -8.016 8.957 -8.291 1.00 0.00 O ATOM 0 H GLY B 54 -6.895 10.460 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY B 54 -5.999 7.918 -6.173 1.00 0.00 H new ATOM 0 HA3 GLY B 54 -7.440 8.458 -5.334 1.00 0.00 H new TER 782 GLY B 54