USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 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 Single : A 1 ALA N :NH3+ 148:sc= 0.32 (180deg=0.0436) USER MOD Single : A 9 GLN : amide:sc= -0.148 K(o=-0.15,f=-3.1!) USER MOD Single : A 19 HIS : no HD1:sc= -1.14 X(o=-1.1,f=-1.3) USER MOD Single : A 25 HIS : no HD1:sc= -6.45! C(o=-6.5!,f=-8!) USER MOD Single : A 28 SER OG : rot -140:sc= -0.0719 USER MOD Single : A 30 TYR OH : rot 165:sc= -0.461 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -155:sc= 0.149 USER MOD Single : A 38 MET CE :methyl -171:sc= -9.79! (180deg=-10.4!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.265 K(o=-0.26,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.000 -8.159 -8.067 1.00 0.00 N ATOM 2 CA ALA A 1 -4.183 -6.763 -7.573 1.00 0.00 C ATOM 3 C ALA A 1 -5.091 -6.753 -6.340 1.00 0.00 C ATOM 4 O ALA A 1 -6.078 -7.458 -6.279 1.00 0.00 O ATOM 5 CB ALA A 1 -4.844 -6.017 -8.731 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.885 -8.149 -9.101 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.153 -8.574 -7.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.834 -8.728 -7.816 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.240 -6.303 -7.277 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.013 -4.979 -8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.194 -6.052 -9.605 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.798 -6.487 -8.970 1.00 0.00 H new ATOM 13 N VAL A 2 -4.766 -5.956 -5.358 1.00 0.00 N ATOM 14 CA VAL A 2 -5.613 -5.899 -4.133 1.00 0.00 C ATOM 15 C VAL A 2 -5.705 -4.458 -3.625 1.00 0.00 C ATOM 16 O VAL A 2 -5.380 -3.522 -4.327 1.00 0.00 O ATOM 17 CB VAL A 2 -4.902 -6.787 -3.111 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.109 -8.256 -3.480 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.406 -6.468 -3.112 1.00 0.00 C ATOM 0 H VAL A 2 -3.951 -5.343 -5.351 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.632 -6.237 -4.320 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.313 -6.600 -2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.602 -8.889 -2.752 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.175 -8.484 -3.480 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.698 -8.443 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.899 -7.101 -2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.995 -6.655 -4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.257 -5.421 -2.849 1.00 0.00 H new ATOM 29 N ARG A 3 -6.157 -4.274 -2.415 1.00 0.00 N ATOM 30 CA ARG A 3 -6.291 -2.897 -1.866 1.00 0.00 C ATOM 31 C ARG A 3 -6.032 -2.902 -0.355 1.00 0.00 C ATOM 32 O ARG A 3 -6.732 -3.541 0.406 1.00 0.00 O ATOM 33 CB ARG A 3 -7.745 -2.526 -2.180 1.00 0.00 C ATOM 34 CG ARG A 3 -8.315 -1.577 -1.116 1.00 0.00 C ATOM 35 CD ARG A 3 -7.406 -0.355 -0.953 1.00 0.00 C ATOM 36 NE ARG A 3 -7.858 0.285 0.316 1.00 0.00 N ATOM 37 CZ ARG A 3 -8.623 1.342 0.279 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.323 1.605 -0.792 1.00 0.00 N ATOM 39 NH2 ARG A 3 -8.691 2.135 1.313 1.00 0.00 N ATOM 0 H ARG A 3 -6.440 -5.022 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.580 -2.189 -2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.799 -2.053 -3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.352 -3.430 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.317 -1.258 -1.403 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.407 -2.100 -0.164 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.357 -0.646 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.504 0.327 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.569 -0.104 1.214 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.272 0.984 -1.600 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.921 2.431 -0.821 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.146 1.929 2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.289 2.961 1.284 1.00 0.00 H new ATOM 53 N ILE A 4 -5.034 -2.183 0.078 1.00 0.00 N ATOM 54 CA ILE A 4 -4.726 -2.129 1.534 1.00 0.00 C ATOM 55 C ILE A 4 -5.264 -0.824 2.128 1.00 0.00 C ATOM 56 O ILE A 4 -5.526 0.127 1.420 1.00 0.00 O ATOM 57 CB ILE A 4 -3.201 -2.178 1.619 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.723 -3.614 1.396 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.752 -1.699 3.000 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.238 -4.504 2.529 1.00 0.00 C ATOM 0 H ILE A 4 -4.417 -1.629 -0.516 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.185 -2.946 2.091 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.773 -1.531 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.083 -3.984 0.436 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.634 -3.645 1.361 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.664 -1.734 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.092 -0.676 3.158 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.179 -2.346 3.766 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.898 -5.527 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.856 -4.138 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.328 -4.482 2.542 1.00 0.00 H new ATOM 72 N GLY A 5 -5.438 -0.772 3.420 1.00 0.00 N ATOM 73 CA GLY A 5 -5.973 0.469 4.050 1.00 0.00 C ATOM 74 C GLY A 5 -4.860 1.507 4.224 1.00 0.00 C ATOM 75 O GLY A 5 -4.896 2.557 3.614 1.00 0.00 O ATOM 0 H GLY A 5 -5.233 -1.534 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.770 0.882 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.411 0.232 5.019 1.00 0.00 H new ATOM 79 N PRO A 6 -3.911 1.191 5.067 1.00 0.00 N ATOM 80 CA PRO A 6 -2.787 2.123 5.333 1.00 0.00 C ATOM 81 C PRO A 6 -1.755 2.135 4.206 1.00 0.00 C ATOM 82 O PRO A 6 -0.639 2.567 4.397 1.00 0.00 O ATOM 83 CB PRO A 6 -2.166 1.588 6.610 1.00 0.00 C ATOM 84 CG PRO A 6 -2.536 0.136 6.658 1.00 0.00 C ATOM 85 CD PRO A 6 -3.796 -0.047 5.844 1.00 0.00 C ATOM 0 HA PRO A 6 -3.134 3.153 5.413 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.084 1.717 6.604 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.546 2.119 7.483 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.729 -0.477 6.256 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.697 -0.183 7.688 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.726 -0.919 5.194 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.665 -0.196 6.485 1.00 0.00 H new ATOM 93 N CYS A 7 -2.108 1.702 3.033 1.00 0.00 N ATOM 94 CA CYS A 7 -1.126 1.740 1.919 1.00 0.00 C ATOM 95 C CYS A 7 -1.347 3.038 1.151 1.00 0.00 C ATOM 96 O CYS A 7 -0.434 3.611 0.592 1.00 0.00 O ATOM 97 CB CYS A 7 -1.446 0.521 1.063 1.00 0.00 C ATOM 98 SG CYS A 7 -0.349 -0.854 1.510 1.00 0.00 S ATOM 0 H CYS A 7 -3.026 1.326 2.797 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.085 1.714 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.486 0.229 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.326 0.765 0.008 1.00 0.00 H new ATOM 103 N ASP A 8 -2.557 3.529 1.176 1.00 0.00 N ATOM 104 CA ASP A 8 -2.854 4.823 0.509 1.00 0.00 C ATOM 105 C ASP A 8 -2.578 5.931 1.521 1.00 0.00 C ATOM 106 O ASP A 8 -2.168 7.023 1.180 1.00 0.00 O ATOM 107 CB ASP A 8 -4.341 4.767 0.153 1.00 0.00 C ATOM 108 CG ASP A 8 -4.866 6.186 -0.079 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.299 6.878 -0.909 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.825 6.557 0.577 1.00 0.00 O ATOM 0 H ASP A 8 -3.354 3.085 1.633 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.255 5.007 -0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.489 4.163 -0.742 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.900 4.288 0.957 1.00 0.00 H new ATOM 115 N GLN A 9 -2.779 5.633 2.779 1.00 0.00 N ATOM 116 CA GLN A 9 -2.508 6.634 3.844 1.00 0.00 C ATOM 117 C GLN A 9 -0.996 6.778 4.007 1.00 0.00 C ATOM 118 O GLN A 9 -0.470 7.872 4.061 1.00 0.00 O ATOM 119 CB GLN A 9 -3.139 6.055 5.110 1.00 0.00 C ATOM 120 CG GLN A 9 -3.956 7.141 5.815 1.00 0.00 C ATOM 121 CD GLN A 9 -3.051 7.923 6.767 1.00 0.00 C ATOM 122 OE1 GLN A 9 -1.934 8.259 6.424 1.00 0.00 O ATOM 123 NE2 GLN A 9 -3.487 8.231 7.958 1.00 0.00 N ATOM 0 H GLN A 9 -3.122 4.732 3.112 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.914 7.620 3.619 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.779 5.210 4.856 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.363 5.678 5.776 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.397 7.814 5.080 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.780 6.690 6.368 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.424 7.950 8.247 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.891 8.753 8.600 1.00 0.00 H new ATOM 132 N VAL A 10 -0.287 5.679 4.063 1.00 0.00 N ATOM 133 CA VAL A 10 1.197 5.771 4.197 1.00 0.00 C ATOM 134 C VAL A 10 1.834 5.780 2.800 1.00 0.00 C ATOM 135 O VAL A 10 3.030 5.630 2.646 1.00 0.00 O ATOM 136 CB VAL A 10 1.610 4.520 4.982 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.755 3.329 4.032 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.948 4.777 5.678 1.00 0.00 C ATOM 0 H VAL A 10 -0.666 4.733 4.022 1.00 0.00 H new ATOM 0 HA VAL A 10 1.520 6.679 4.705 1.00 0.00 H new ATOM 0 HB VAL A 10 0.844 4.295 5.724 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.049 2.445 4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.803 3.142 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.517 3.550 3.285 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.244 3.889 6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.708 5.006 4.931 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.846 5.619 6.362 1.00 0.00 H new ATOM 148 N CYS A 11 1.031 5.951 1.786 1.00 0.00 N ATOM 149 CA CYS A 11 1.556 5.969 0.390 1.00 0.00 C ATOM 150 C CYS A 11 2.487 7.166 0.159 1.00 0.00 C ATOM 151 O CYS A 11 3.529 7.024 -0.450 1.00 0.00 O ATOM 152 CB CYS A 11 0.313 6.095 -0.492 1.00 0.00 C ATOM 153 SG CYS A 11 0.616 5.296 -2.088 1.00 0.00 S ATOM 0 H CYS A 11 0.022 6.080 1.866 1.00 0.00 H new ATOM 0 HA CYS A 11 2.142 5.076 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.543 5.633 0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.066 7.146 -0.641 1.00 0.00 H new ATOM 158 N PRO A 12 2.079 8.316 0.637 1.00 0.00 N ATOM 159 CA PRO A 12 2.897 9.538 0.452 1.00 0.00 C ATOM 160 C PRO A 12 4.107 9.534 1.392 1.00 0.00 C ATOM 161 O PRO A 12 4.867 10.481 1.440 1.00 0.00 O ATOM 162 CB PRO A 12 1.936 10.670 0.800 1.00 0.00 C ATOM 163 CG PRO A 12 0.915 10.057 1.706 1.00 0.00 C ATOM 164 CD PRO A 12 0.843 8.585 1.383 1.00 0.00 C ATOM 0 HA PRO A 12 3.306 9.626 -0.555 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.457 11.491 1.293 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.471 11.080 -0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.190 10.207 2.750 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.057 10.529 1.562 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.786 7.981 2.289 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.040 8.351 0.788 1.00 0.00 H new ATOM 172 N ARG A 13 4.296 8.479 2.135 1.00 0.00 N ATOM 173 CA ARG A 13 5.463 8.425 3.060 1.00 0.00 C ATOM 174 C ARG A 13 6.715 7.975 2.301 1.00 0.00 C ATOM 175 O ARG A 13 6.666 7.682 1.123 1.00 0.00 O ATOM 176 CB ARG A 13 5.079 7.396 4.123 1.00 0.00 C ATOM 177 CG ARG A 13 4.014 7.990 5.048 1.00 0.00 C ATOM 178 CD ARG A 13 4.627 8.263 6.423 1.00 0.00 C ATOM 179 NE ARG A 13 4.612 9.746 6.563 1.00 0.00 N ATOM 180 CZ ARG A 13 4.225 10.291 7.684 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.674 9.834 8.821 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.388 11.293 7.668 1.00 0.00 N ATOM 0 H ARG A 13 3.695 7.655 2.142 1.00 0.00 H new ATOM 0 HA ARG A 13 5.689 9.397 3.499 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.700 6.491 3.648 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.958 7.109 4.700 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.622 8.914 4.623 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.174 7.301 5.143 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.049 7.786 7.215 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.642 7.870 6.488 1.00 0.00 H new ATOM 0 HE ARG A 13 4.904 10.335 5.783 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.327 9.051 8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.372 10.260 9.697 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.037 11.650 6.779 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.086 11.719 8.544 1.00 0.00 H new ATOM 196 N ILE A 14 7.837 7.929 2.966 1.00 0.00 N ATOM 197 CA ILE A 14 9.095 7.507 2.284 1.00 0.00 C ATOM 198 C ILE A 14 8.910 6.161 1.579 1.00 0.00 C ATOM 199 O ILE A 14 7.809 5.673 1.418 1.00 0.00 O ATOM 200 CB ILE A 14 10.134 7.382 3.398 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.610 6.437 4.483 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.399 8.759 4.003 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.593 6.412 5.654 1.00 0.00 C ATOM 0 H ILE A 14 7.938 8.166 3.953 1.00 0.00 H new ATOM 0 HA ILE A 14 9.395 8.223 1.519 1.00 0.00 H new ATOM 0 HB ILE A 14 11.061 6.982 2.987 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.629 6.767 4.825 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.486 5.433 4.077 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.140 8.671 4.798 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.774 9.430 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.473 9.160 4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.221 5.740 6.427 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.565 6.062 5.306 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.695 7.416 6.065 1.00 0.00 H new ATOM 215 N VAL A 15 9.989 5.562 1.155 1.00 0.00 N ATOM 216 CA VAL A 15 9.898 4.249 0.453 1.00 0.00 C ATOM 217 C VAL A 15 9.645 3.100 1.441 1.00 0.00 C ATOM 218 O VAL A 15 8.792 2.268 1.201 1.00 0.00 O ATOM 219 CB VAL A 15 11.251 4.064 -0.231 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.377 2.618 -0.715 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.351 5.013 -1.427 1.00 0.00 C ATOM 0 H VAL A 15 10.935 5.927 1.265 1.00 0.00 H new ATOM 0 HA VAL A 15 9.068 4.237 -0.254 1.00 0.00 H new ATOM 0 HB VAL A 15 12.052 4.285 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.341 2.481 -1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.302 1.942 0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.577 2.400 -1.423 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.316 4.882 -1.916 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.553 4.791 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.255 6.043 -1.083 1.00 0.00 H new ATOM 231 N PRO A 16 10.398 3.071 2.516 1.00 0.00 N ATOM 232 CA PRO A 16 10.230 1.985 3.513 1.00 0.00 C ATOM 233 C PRO A 16 8.880 2.120 4.216 1.00 0.00 C ATOM 234 O PRO A 16 8.446 1.237 4.929 1.00 0.00 O ATOM 235 CB PRO A 16 11.396 2.190 4.477 1.00 0.00 C ATOM 236 CG PRO A 16 11.758 3.631 4.337 1.00 0.00 C ATOM 237 CD PRO A 16 11.447 4.021 2.915 1.00 0.00 C ATOM 0 HA PRO A 16 10.237 0.987 3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.109 1.952 5.501 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.237 1.544 4.224 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.190 4.242 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.814 3.788 4.559 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.100 5.052 2.849 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.326 3.939 2.276 1.00 0.00 H new ATOM 245 N GLU A 17 8.202 3.213 4.001 1.00 0.00 N ATOM 246 CA GLU A 17 6.869 3.399 4.633 1.00 0.00 C ATOM 247 C GLU A 17 5.781 2.954 3.653 1.00 0.00 C ATOM 248 O GLU A 17 4.649 2.722 4.024 1.00 0.00 O ATOM 249 CB GLU A 17 6.766 4.897 4.912 1.00 0.00 C ATOM 250 CG GLU A 17 7.080 5.165 6.386 1.00 0.00 C ATOM 251 CD GLU A 17 5.970 4.576 7.258 1.00 0.00 C ATOM 252 OE1 GLU A 17 5.990 3.376 7.478 1.00 0.00 O ATOM 253 OE2 GLU A 17 5.119 5.335 7.692 1.00 0.00 O ATOM 0 H GLU A 17 8.515 3.986 3.414 1.00 0.00 H new ATOM 0 HA GLU A 17 6.747 2.815 5.545 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.461 5.445 4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.765 5.254 4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.040 4.721 6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.165 6.237 6.562 1.00 0.00 H new ATOM 260 N ARG A 18 6.130 2.826 2.401 1.00 0.00 N ATOM 261 CA ARG A 18 5.134 2.389 1.382 1.00 0.00 C ATOM 262 C ARG A 18 5.213 0.873 1.197 1.00 0.00 C ATOM 263 O ARG A 18 4.216 0.179 1.239 1.00 0.00 O ATOM 264 CB ARG A 18 5.541 3.107 0.094 1.00 0.00 C ATOM 265 CG ARG A 18 4.570 4.255 -0.179 1.00 0.00 C ATOM 266 CD ARG A 18 4.445 4.473 -1.686 1.00 0.00 C ATOM 267 NE ARG A 18 5.130 5.771 -1.945 1.00 0.00 N ATOM 268 CZ ARG A 18 5.398 6.138 -3.169 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.926 5.453 -4.176 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.137 7.190 -3.386 1.00 0.00 N ATOM 0 H ARG A 18 7.067 3.006 2.039 1.00 0.00 H new ATOM 0 HA ARG A 18 4.110 2.626 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.557 3.490 0.184 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.537 2.407 -0.742 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.593 4.028 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.924 5.167 0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.914 3.661 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.400 4.509 -1.994 1.00 0.00 H new ATOM 0 HE ARG A 18 5.390 6.374 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.347 4.630 -4.007 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.136 5.741 -5.132 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.505 7.726 -2.600 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.347 7.477 -4.342 1.00 0.00 H new ATOM 284 N HIS A 19 6.392 0.351 0.996 1.00 0.00 N ATOM 285 CA HIS A 19 6.534 -1.122 0.815 1.00 0.00 C ATOM 286 C HIS A 19 6.140 -1.847 2.104 1.00 0.00 C ATOM 287 O HIS A 19 5.823 -3.020 2.097 1.00 0.00 O ATOM 288 CB HIS A 19 8.015 -1.340 0.512 1.00 0.00 C ATOM 289 CG HIS A 19 8.223 -1.395 -0.977 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.358 -2.075 -1.819 1.00 0.00 N ATOM 291 CD2 HIS A 19 9.193 -0.860 -1.788 1.00 0.00 C ATOM 292 CE1 HIS A 19 7.820 -1.934 -3.075 1.00 0.00 C ATOM 293 NE2 HIS A 19 8.937 -1.202 -3.112 1.00 0.00 N ATOM 0 H HIS A 19 7.263 0.880 0.949 1.00 0.00 H new ATOM 0 HA HIS A 19 5.894 -1.507 0.021 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.607 -0.533 0.942 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.358 -2.267 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 19 10.028 -0.264 -1.450 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.346 -2.360 -3.947 1.00 0.00 H new ATOM 0 HE2 HIS A 19 9.485 -0.948 -3.934 1.00 0.00 H new ATOM 301 N GLU A 20 6.162 -1.156 3.211 1.00 0.00 N ATOM 302 CA GLU A 20 5.793 -1.803 4.503 1.00 0.00 C ATOM 303 C GLU A 20 4.287 -1.684 4.752 1.00 0.00 C ATOM 304 O GLU A 20 3.750 -2.295 5.654 1.00 0.00 O ATOM 305 CB GLU A 20 6.574 -1.031 5.567 1.00 0.00 C ATOM 306 CG GLU A 20 6.167 -1.526 6.957 1.00 0.00 C ATOM 307 CD GLU A 20 7.403 -1.607 7.853 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.489 -1.759 7.318 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.244 -1.515 9.059 1.00 0.00 O ATOM 0 H GLU A 20 6.420 -0.171 3.277 1.00 0.00 H new ATOM 0 HA GLU A 20 6.029 -2.867 4.511 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.645 -1.169 5.419 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.375 0.037 5.477 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.432 -0.850 7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.695 -2.505 6.882 1.00 0.00 H new ATOM 316 N CYS A 21 3.599 -0.903 3.965 1.00 0.00 N ATOM 317 CA CYS A 21 2.131 -0.756 4.169 1.00 0.00 C ATOM 318 C CYS A 21 1.409 -2.035 3.733 1.00 0.00 C ATOM 319 O CYS A 21 0.454 -2.464 4.349 1.00 0.00 O ATOM 320 CB CYS A 21 1.725 0.444 3.301 1.00 0.00 C ATOM 321 SG CYS A 21 1.506 -0.055 1.569 1.00 0.00 S ATOM 0 H CYS A 21 3.988 -0.362 3.193 1.00 0.00 H new ATOM 0 HA CYS A 21 1.866 -0.595 5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.798 0.875 3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.488 1.220 3.367 1.00 0.00 H new ATOM 326 N CYS A 22 1.866 -2.646 2.676 1.00 0.00 N ATOM 327 CA CYS A 22 1.215 -3.900 2.198 1.00 0.00 C ATOM 328 C CYS A 22 1.734 -5.103 2.993 1.00 0.00 C ATOM 329 O CYS A 22 1.007 -6.036 3.269 1.00 0.00 O ATOM 330 CB CYS A 22 1.618 -4.018 0.727 1.00 0.00 C ATOM 331 SG CYS A 22 0.202 -3.608 -0.323 1.00 0.00 S ATOM 0 H CYS A 22 2.662 -2.332 2.121 1.00 0.00 H new ATOM 0 HA CYS A 22 0.133 -3.878 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.450 -3.347 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.962 -5.030 0.513 1.00 0.00 H new ATOM 336 N ARG A 23 2.986 -5.088 3.360 1.00 0.00 N ATOM 337 CA ARG A 23 3.552 -6.231 4.134 1.00 0.00 C ATOM 338 C ARG A 23 3.052 -6.196 5.582 1.00 0.00 C ATOM 339 O ARG A 23 2.903 -7.218 6.222 1.00 0.00 O ATOM 340 CB ARG A 23 5.067 -6.029 4.087 1.00 0.00 C ATOM 341 CG ARG A 23 5.638 -6.730 2.854 1.00 0.00 C ATOM 342 CD ARG A 23 6.873 -5.972 2.361 1.00 0.00 C ATOM 343 NE ARG A 23 7.611 -6.950 1.516 1.00 0.00 N ATOM 344 CZ ARG A 23 8.862 -7.220 1.769 1.00 0.00 C ATOM 345 NH1 ARG A 23 9.784 -6.329 1.524 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.192 -8.380 2.266 1.00 0.00 N ATOM 0 H ARG A 23 3.642 -4.334 3.158 1.00 0.00 H new ATOM 0 HA ARG A 23 3.254 -7.194 3.720 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.302 -4.965 4.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.526 -6.429 4.991 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.903 -7.759 3.098 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.886 -6.773 2.066 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.592 -5.088 1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.485 -5.629 3.195 1.00 0.00 H new ATOM 0 HE ARG A 23 7.138 -7.410 0.738 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.526 -5.422 1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.762 -6.540 1.722 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.472 -9.077 2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.170 -8.591 2.464 1.00 0.00 H new ATOM 360 N ALA A 24 2.795 -5.027 6.103 1.00 0.00 N ATOM 361 CA ALA A 24 2.307 -4.928 7.509 1.00 0.00 C ATOM 362 C ALA A 24 0.919 -5.561 7.633 1.00 0.00 C ATOM 363 O ALA A 24 0.496 -5.948 8.704 1.00 0.00 O ATOM 364 CB ALA A 24 2.242 -3.430 7.800 1.00 0.00 C ATOM 0 H ALA A 24 2.902 -4.137 5.617 1.00 0.00 H new ATOM 0 HA ALA A 24 2.957 -5.451 8.210 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.890 -3.272 8.820 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.235 -2.994 7.687 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.555 -2.953 7.101 1.00 0.00 H new ATOM 370 N HIS A 25 0.206 -5.668 6.546 1.00 0.00 N ATOM 371 CA HIS A 25 -1.153 -6.276 6.604 1.00 0.00 C ATOM 372 C HIS A 25 -1.168 -7.614 5.862 1.00 0.00 C ATOM 373 O HIS A 25 -2.209 -8.200 5.637 1.00 0.00 O ATOM 374 CB HIS A 25 -2.068 -5.266 5.910 1.00 0.00 C ATOM 375 CG HIS A 25 -2.260 -4.070 6.799 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.203 -3.263 7.190 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.379 -3.530 7.384 1.00 0.00 C ATOM 378 CE1 HIS A 25 -1.703 -2.291 7.974 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.025 -2.408 8.126 1.00 0.00 N ATOM 0 H HIS A 25 0.505 -5.361 5.621 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.471 -6.479 7.627 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.633 -4.959 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.031 -5.725 5.687 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.382 -3.918 7.283 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.108 -1.511 8.426 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.642 -1.804 8.669 1.00 0.00 H new ATOM 387 N GLY A 26 -0.021 -8.102 5.479 1.00 0.00 N ATOM 388 CA GLY A 26 0.030 -9.402 4.752 1.00 0.00 C ATOM 389 C GLY A 26 -0.549 -9.227 3.348 1.00 0.00 C ATOM 390 O GLY A 26 -1.702 -9.519 3.100 1.00 0.00 O ATOM 0 H GLY A 26 0.883 -7.657 5.638 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.059 -9.756 4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.535 -10.158 5.298 1.00 0.00 H new ATOM 394 N ARG A 27 0.242 -8.751 2.424 1.00 0.00 N ATOM 395 CA ARG A 27 -0.262 -8.558 1.035 1.00 0.00 C ATOM 396 C ARG A 27 0.747 -9.110 0.026 1.00 0.00 C ATOM 397 O ARG A 27 1.387 -10.118 0.261 1.00 0.00 O ATOM 398 CB ARG A 27 -0.411 -7.043 0.874 1.00 0.00 C ATOM 399 CG ARG A 27 -1.700 -6.734 0.111 1.00 0.00 C ATOM 400 CD ARG A 27 -2.886 -7.395 0.819 1.00 0.00 C ATOM 401 NE ARG A 27 -4.078 -6.616 0.383 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.228 -7.214 0.230 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.286 -8.375 -0.361 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.319 -6.651 0.670 1.00 0.00 N ATOM 0 H ARG A 27 1.216 -8.487 2.572 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.203 -9.080 0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.431 -6.563 1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.447 -6.638 0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.852 -5.656 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.625 -7.099 -0.913 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.977 -8.445 0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.767 -7.362 1.902 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.996 -5.615 0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.433 -8.816 -0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.185 -8.842 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.273 -5.744 1.134 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.218 -7.118 0.551 1.00 0.00 H new ATOM 418 N SER A 28 0.897 -8.462 -1.096 1.00 0.00 N ATOM 419 CA SER A 28 1.865 -8.953 -2.117 1.00 0.00 C ATOM 420 C SER A 28 3.028 -7.967 -2.260 1.00 0.00 C ATOM 421 O SER A 28 4.124 -8.214 -1.797 1.00 0.00 O ATOM 422 CB SER A 28 1.065 -9.030 -3.416 1.00 0.00 C ATOM 423 OG SER A 28 0.142 -7.950 -3.464 1.00 0.00 O ATOM 0 H SER A 28 0.391 -7.614 -1.350 1.00 0.00 H new ATOM 0 HA SER A 28 2.297 -9.917 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.737 -8.988 -4.273 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.534 -9.980 -3.474 1.00 0.00 H new ATOM 0 HG SER A 28 -0.709 -8.263 -3.835 1.00 0.00 H new ATOM 429 N GLY A 29 2.798 -6.852 -2.898 1.00 0.00 N ATOM 430 CA GLY A 29 3.890 -5.852 -3.069 1.00 0.00 C ATOM 431 C GLY A 29 3.301 -4.530 -3.563 1.00 0.00 C ATOM 432 O GLY A 29 2.433 -4.505 -4.413 1.00 0.00 O ATOM 0 H GLY A 29 1.901 -6.590 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.409 -5.700 -2.123 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.628 -6.222 -3.781 1.00 0.00 H new ATOM 436 N TYR A 30 3.766 -3.431 -3.037 1.00 0.00 N ATOM 437 CA TYR A 30 3.230 -2.109 -3.476 1.00 0.00 C ATOM 438 C TYR A 30 3.073 -2.082 -5.000 1.00 0.00 C ATOM 439 O TYR A 30 4.020 -2.276 -5.735 1.00 0.00 O ATOM 440 CB TYR A 30 4.277 -1.088 -3.023 1.00 0.00 C ATOM 441 CG TYR A 30 4.058 0.221 -3.746 1.00 0.00 C ATOM 442 CD1 TYR A 30 4.516 0.381 -5.059 1.00 0.00 C ATOM 443 CD2 TYR A 30 3.397 1.274 -3.102 1.00 0.00 C ATOM 444 CE1 TYR A 30 4.314 1.594 -5.727 1.00 0.00 C ATOM 445 CE2 TYR A 30 3.194 2.487 -3.772 1.00 0.00 C ATOM 446 CZ TYR A 30 3.652 2.647 -5.084 1.00 0.00 C ATOM 447 OH TYR A 30 3.452 3.843 -5.744 1.00 0.00 O ATOM 0 H TYR A 30 4.493 -3.389 -2.323 1.00 0.00 H new ATOM 0 HA TYR A 30 2.247 -1.899 -3.053 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.208 -0.936 -1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 30 5.279 -1.465 -3.228 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.025 -0.431 -5.556 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.044 1.151 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.669 1.718 -6.739 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.684 3.299 -3.276 1.00 0.00 H new ATOM 0 HH TYR A 30 2.783 4.374 -5.264 1.00 0.00 H new ATOM 457 N ALA A 31 1.883 -1.839 -5.479 1.00 0.00 N ATOM 458 CA ALA A 31 1.669 -1.795 -6.955 1.00 0.00 C ATOM 459 C ALA A 31 1.585 -0.354 -7.437 1.00 0.00 C ATOM 460 O ALA A 31 2.364 0.088 -8.257 1.00 0.00 O ATOM 461 CB ALA A 31 0.325 -2.479 -7.196 1.00 0.00 C ATOM 0 H ALA A 31 1.051 -1.669 -4.914 1.00 0.00 H new ATOM 0 HA ALA A 31 2.487 -2.280 -7.487 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.104 -2.482 -8.263 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.369 -3.505 -6.832 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.459 -1.939 -6.665 1.00 0.00 H new ATOM 467 N TYR A 32 0.621 0.373 -6.952 1.00 0.00 N ATOM 468 CA TYR A 32 0.453 1.778 -7.405 1.00 0.00 C ATOM 469 C TYR A 32 -0.716 2.434 -6.668 1.00 0.00 C ATOM 470 O TYR A 32 -1.782 1.863 -6.548 1.00 0.00 O ATOM 471 CB TYR A 32 0.137 1.649 -8.895 1.00 0.00 C ATOM 472 CG TYR A 32 -0.874 0.539 -9.095 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.241 0.809 -8.964 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.445 -0.760 -9.407 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.180 -0.213 -9.146 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.385 -1.782 -9.588 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.752 -1.508 -9.459 1.00 0.00 C ATOM 478 OH TYR A 32 -3.678 -2.515 -9.638 1.00 0.00 O ATOM 0 H TYR A 32 -0.058 0.055 -6.261 1.00 0.00 H new ATOM 0 HA TYR A 32 1.332 2.394 -7.212 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.258 2.590 -9.278 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.047 1.434 -9.455 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.572 1.808 -8.722 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.609 -0.971 -9.507 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.234 -0.002 -9.045 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.055 -2.782 -9.827 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.214 -3.352 -9.851 1.00 0.00 H new ATOM 488 N CYS A 33 -0.536 3.631 -6.184 1.00 0.00 N ATOM 489 CA CYS A 33 -1.654 4.313 -5.472 1.00 0.00 C ATOM 490 C CYS A 33 -2.625 4.905 -6.494 1.00 0.00 C ATOM 491 O CYS A 33 -2.299 5.827 -7.215 1.00 0.00 O ATOM 492 CB CYS A 33 -0.990 5.418 -4.652 1.00 0.00 C ATOM 493 SG CYS A 33 -1.227 5.084 -2.889 1.00 0.00 S ATOM 0 H CYS A 33 0.331 4.164 -6.249 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.225 3.634 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.074 5.469 -4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.419 6.386 -4.911 1.00 0.00 H new ATOM 498 N SER A 34 -3.814 4.375 -6.568 1.00 0.00 N ATOM 499 CA SER A 34 -4.804 4.899 -7.552 1.00 0.00 C ATOM 500 C SER A 34 -5.606 6.049 -6.939 1.00 0.00 C ATOM 501 O SER A 34 -6.761 6.252 -7.259 1.00 0.00 O ATOM 502 CB SER A 34 -5.713 3.711 -7.867 1.00 0.00 C ATOM 503 OG SER A 34 -6.728 3.621 -6.877 1.00 0.00 O ATOM 0 H SER A 34 -4.144 3.602 -5.990 1.00 0.00 H new ATOM 0 HA SER A 34 -4.327 5.295 -8.449 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.161 3.832 -8.853 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.131 2.790 -7.892 1.00 0.00 H new ATOM 0 HG SER A 34 -7.052 2.698 -6.824 1.00 0.00 H new ATOM 509 N GLY A 35 -5.003 6.805 -6.063 1.00 0.00 N ATOM 510 CA GLY A 35 -5.729 7.943 -5.432 1.00 0.00 C ATOM 511 C GLY A 35 -6.945 7.417 -4.668 1.00 0.00 C ATOM 512 O GLY A 35 -7.771 6.708 -5.206 1.00 0.00 O ATOM 0 H GLY A 35 -4.038 6.683 -5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.065 8.479 -4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.046 8.653 -6.196 1.00 0.00 H new ATOM 516 N GLY A 36 -7.060 7.757 -3.414 1.00 0.00 N ATOM 517 CA GLY A 36 -8.222 7.276 -2.615 1.00 0.00 C ATOM 518 C GLY A 36 -7.883 5.928 -1.974 1.00 0.00 C ATOM 519 O GLY A 36 -8.337 5.615 -0.892 1.00 0.00 O ATOM 0 H GLY A 36 -6.400 8.347 -2.908 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.472 8.004 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.099 7.176 -3.254 1.00 0.00 H new ATOM 523 N GLY A 37 -7.087 5.130 -2.631 1.00 0.00 N ATOM 524 CA GLY A 37 -6.721 3.805 -2.056 1.00 0.00 C ATOM 525 C GLY A 37 -5.540 3.222 -2.832 1.00 0.00 C ATOM 526 O GLY A 37 -5.425 3.399 -4.028 1.00 0.00 O ATOM 0 H GLY A 37 -6.675 5.338 -3.540 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.461 3.913 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.573 3.127 -2.106 1.00 0.00 H new ATOM 530 N MET A 38 -4.662 2.529 -2.163 1.00 0.00 N ATOM 531 CA MET A 38 -3.490 1.937 -2.867 1.00 0.00 C ATOM 532 C MET A 38 -3.805 0.502 -3.293 1.00 0.00 C ATOM 533 O MET A 38 -4.633 -0.163 -2.701 1.00 0.00 O ATOM 534 CB MET A 38 -2.356 1.955 -1.843 1.00 0.00 C ATOM 535 CG MET A 38 -1.222 1.049 -2.326 1.00 0.00 C ATOM 536 SD MET A 38 0.351 1.629 -1.644 1.00 0.00 S ATOM 537 CE MET A 38 1.113 0.003 -1.430 1.00 0.00 C ATOM 0 H MET A 38 -4.705 2.347 -1.160 1.00 0.00 H new ATOM 0 HA MET A 38 -3.228 2.489 -3.770 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.990 2.973 -1.707 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.721 1.615 -0.874 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.407 0.021 -2.016 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.180 1.051 -3.415 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.041 0.107 -0.868 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.431 -0.650 -0.886 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.327 -0.430 -2.407 1.00 0.00 H new ATOM 547 N TYR A 39 -3.155 0.020 -4.313 1.00 0.00 N ATOM 548 CA TYR A 39 -3.424 -1.371 -4.771 1.00 0.00 C ATOM 549 C TYR A 39 -2.131 -2.187 -4.780 1.00 0.00 C ATOM 550 O TYR A 39 -1.089 -1.715 -5.190 1.00 0.00 O ATOM 551 CB TYR A 39 -3.983 -1.217 -6.185 1.00 0.00 C ATOM 552 CG TYR A 39 -5.347 -0.580 -6.108 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.480 0.737 -5.651 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.482 -1.308 -6.484 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.747 1.325 -5.572 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.749 -0.720 -6.404 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.882 0.597 -5.947 1.00 0.00 C ATOM 558 OH TYR A 39 -9.132 1.178 -5.869 1.00 0.00 O ATOM 0 H TYR A 39 -2.451 0.527 -4.849 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.118 -1.898 -4.116 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.315 -0.603 -6.789 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.049 -2.190 -6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.605 1.299 -5.360 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.380 -2.324 -6.836 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.849 2.341 -5.221 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.624 -1.282 -6.695 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.810 0.537 -6.168 1.00 0.00 H new ATOM 568 N CYS A 40 -2.190 -3.407 -4.323 1.00 0.00 N ATOM 569 CA CYS A 40 -0.959 -4.251 -4.298 1.00 0.00 C ATOM 570 C CYS A 40 -1.063 -5.389 -5.319 1.00 0.00 C ATOM 571 O CYS A 40 -2.016 -6.142 -5.331 1.00 0.00 O ATOM 572 CB CYS A 40 -0.892 -4.811 -2.877 1.00 0.00 C ATOM 573 SG CYS A 40 0.695 -4.363 -2.129 1.00 0.00 S ATOM 0 H CYS A 40 -3.033 -3.856 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.067 -3.680 -4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.713 -4.415 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.005 -5.895 -2.896 1.00 0.00 H new ATOM 578 N ASN A 41 -0.086 -5.521 -6.173 1.00 0.00 N ATOM 579 CA ASN A 41 -0.128 -6.612 -7.189 1.00 0.00 C ATOM 580 C ASN A 41 -0.415 -7.953 -6.509 1.00 0.00 C ATOM 581 O ASN A 41 0.533 -8.661 -6.215 1.00 0.00 O ATOM 582 CB ASN A 41 1.266 -6.621 -7.820 1.00 0.00 C ATOM 583 CG ASN A 41 1.205 -5.980 -9.208 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.135 -5.734 -9.730 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.316 -5.699 -9.833 1.00 0.00 N ATOM 586 OXT ASN A 41 -1.580 -8.248 -6.293 1.00 0.00 O ATOM 0 H ASN A 41 0.739 -4.922 -6.212 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.911 -6.455 -7.931 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.966 -6.076 -7.187 1.00 0.00 H new ATOM 0 HB3 ASN A 41 1.635 -7.644 -7.897 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.286 -5.273 -10.759 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.214 -5.905 -9.395 1.00 0.00 H new TER 593 ASN A 41