USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.21 K(o=-0.21,f=-0.83) USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= -0.0352 (180deg=-0.476) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.24! C(o=-1.2!,f=-1.1!) USER MOD Single : A 18 THR OG1 : rot -67:sc= 1.15 USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -4.83! (180deg=-6.46!) USER MOD Single : A 23 GLN :FLIP amide:sc= -2.56 F(o=-3.4!,f=-2.6) USER MOD Single : A 26 HIS : no HD1:sc= -0.356 X(o=-0.36,f=-0.0047) USER MOD Single : A 28 ASN : amide:sc= -5.1! C(o=-5.1!,f=-14!) USER MOD Single : A 35 ASN :FLIP amide:sc= -9.46! C(o=-14!,f=-9.5!) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 41 ASN : amide:sc= -7.25! C(o=-7.3!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.538 3.136 -9.951 1.00 0.00 N ATOM 2 CA GLY A 1 -16.358 3.413 -10.883 1.00 0.00 C ATOM 3 C GLY A 1 -15.884 2.339 -11.802 1.00 0.00 C ATOM 4 O GLY A 1 -15.965 1.166 -11.495 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.738 3.984 -9.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.377 2.892 -10.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.303 2.343 -9.320 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.620 4.276 -11.496 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.513 3.709 -10.262 1.00 0.00 H new ATOM 10 N SER A 2 -15.379 2.706 -12.948 1.00 0.00 N ATOM 11 CA SER A 2 -14.892 1.678 -13.911 1.00 0.00 C ATOM 12 C SER A 2 -13.825 0.814 -13.238 1.00 0.00 C ATOM 13 O SER A 2 -13.734 -0.374 -13.474 1.00 0.00 O ATOM 14 CB SER A 2 -14.292 2.371 -15.134 1.00 0.00 C ATOM 15 OG SER A 2 -15.251 3.262 -15.687 1.00 0.00 O ATOM 0 H SER A 2 -15.283 3.673 -13.259 1.00 0.00 H new ATOM 0 HA SER A 2 -15.725 1.048 -14.223 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.392 2.917 -14.852 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.996 1.630 -15.877 1.00 0.00 H new ATOM 0 HG SER A 2 -14.868 3.709 -16.471 1.00 0.00 H new ATOM 21 N GLN A 3 -13.014 1.401 -12.399 1.00 0.00 N ATOM 22 CA GLN A 3 -11.952 0.612 -11.714 1.00 0.00 C ATOM 23 C GLN A 3 -12.462 0.153 -10.346 1.00 0.00 C ATOM 24 O GLN A 3 -12.747 0.954 -9.479 1.00 0.00 O ATOM 25 CB GLN A 3 -10.709 1.485 -11.529 1.00 0.00 C ATOM 26 CG GLN A 3 -9.551 0.623 -11.021 1.00 0.00 C ATOM 27 CD GLN A 3 -9.098 -0.329 -12.132 1.00 0.00 C ATOM 28 OE1 GLN A 3 -8.990 0.062 -13.277 1.00 0.00 O ATOM 29 NE2 GLN A 3 -8.827 -1.571 -11.838 1.00 0.00 N ATOM 0 H GLN A 3 -13.042 2.392 -12.159 1.00 0.00 H new ATOM 0 HA GLN A 3 -11.698 -0.259 -12.318 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -10.438 1.956 -12.474 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -10.917 2.287 -10.821 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -8.721 1.257 -10.710 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -9.864 0.054 -10.145 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -8.918 -1.899 -10.876 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -8.524 -2.214 -12.570 1.00 0.00 H new ATOM 38 N ASP A 4 -12.577 -1.131 -10.147 1.00 0.00 N ATOM 39 CA ASP A 4 -13.064 -1.641 -8.835 1.00 0.00 C ATOM 40 C ASP A 4 -11.923 -1.603 -7.816 1.00 0.00 C ATOM 41 O ASP A 4 -10.796 -1.942 -8.118 1.00 0.00 O ATOM 42 CB ASP A 4 -13.554 -3.082 -8.997 1.00 0.00 C ATOM 43 CG ASP A 4 -14.800 -3.101 -9.884 1.00 0.00 C ATOM 44 OD1 ASP A 4 -15.331 -2.035 -10.149 1.00 0.00 O ATOM 45 OD2 ASP A 4 -15.202 -4.180 -10.285 1.00 0.00 O ATOM 0 H ASP A 4 -12.355 -1.849 -10.836 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.885 -1.015 -8.485 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -12.770 -3.696 -9.440 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.783 -3.511 -8.022 1.00 0.00 H new ATOM 50 N VAL A 5 -12.206 -1.191 -6.610 1.00 0.00 N ATOM 51 CA VAL A 5 -11.137 -1.131 -5.573 1.00 0.00 C ATOM 52 C VAL A 5 -11.685 -1.654 -4.243 1.00 0.00 C ATOM 53 O VAL A 5 -12.816 -1.393 -3.882 1.00 0.00 O ATOM 54 CB VAL A 5 -10.674 0.317 -5.400 1.00 0.00 C ATOM 55 CG1 VAL A 5 -11.818 1.154 -4.824 1.00 0.00 C ATOM 56 CG2 VAL A 5 -9.481 0.358 -4.442 1.00 0.00 C ATOM 0 H VAL A 5 -13.131 -0.894 -6.298 1.00 0.00 H new ATOM 0 HA VAL A 5 -10.294 -1.747 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.379 0.722 -6.368 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.488 2.185 -4.701 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -12.669 1.124 -5.504 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.113 0.749 -3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.150 1.389 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.777 -0.047 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.665 -0.238 -4.851 1.00 0.00 H new ATOM 66 N LYS A 6 -10.894 -2.389 -3.513 1.00 0.00 N ATOM 67 CA LYS A 6 -11.370 -2.926 -2.206 1.00 0.00 C ATOM 68 C LYS A 6 -10.893 -2.013 -1.076 1.00 0.00 C ATOM 69 O LYS A 6 -10.598 -2.461 0.015 1.00 0.00 O ATOM 70 CB LYS A 6 -10.807 -4.333 -1.997 1.00 0.00 C ATOM 71 CG LYS A 6 -11.647 -5.069 -0.951 1.00 0.00 C ATOM 72 CD LYS A 6 -11.048 -6.454 -0.697 1.00 0.00 C ATOM 73 CE LYS A 6 -11.976 -7.250 0.223 1.00 0.00 C ATOM 74 NZ LYS A 6 -13.235 -7.577 -0.505 1.00 0.00 N ATOM 0 H LYS A 6 -9.938 -2.642 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.459 -2.967 -2.205 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.815 -4.883 -2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.769 -4.276 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.674 -4.497 -0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.676 -5.164 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.913 -6.982 -1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.062 -6.358 -0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.484 -8.166 0.550 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.201 -6.672 1.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.692 -8.397 -0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.878 -6.761 -0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.015 -7.801 -1.496 1.00 0.00 H new ATOM 88 N CYS A 7 -10.815 -0.734 -1.325 1.00 0.00 N ATOM 89 CA CYS A 7 -10.356 0.207 -0.265 1.00 0.00 C ATOM 90 C CYS A 7 -11.286 1.424 -0.237 1.00 0.00 C ATOM 91 O CYS A 7 -11.731 1.899 -1.263 1.00 0.00 O ATOM 92 CB CYS A 7 -8.920 0.646 -0.558 1.00 0.00 C ATOM 93 SG CYS A 7 -7.967 -0.772 -1.158 1.00 0.00 S ATOM 0 H CYS A 7 -11.050 -0.300 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.382 -0.287 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.916 1.442 -1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.461 1.051 0.344 1.00 0.00 H new ATOM 98 N SER A 8 -11.584 1.930 0.929 1.00 0.00 N ATOM 99 CA SER A 8 -12.489 3.111 1.020 1.00 0.00 C ATOM 100 C SER A 8 -11.669 4.395 0.876 1.00 0.00 C ATOM 101 O SER A 8 -10.553 4.379 0.395 1.00 0.00 O ATOM 102 CB SER A 8 -13.197 3.107 2.375 1.00 0.00 C ATOM 103 OG SER A 8 -13.991 1.934 2.487 1.00 0.00 O ATOM 0 H SER A 8 -11.240 1.577 1.822 1.00 0.00 H new ATOM 0 HA SER A 8 -13.231 3.063 0.223 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.464 3.142 3.181 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.823 3.994 2.474 1.00 0.00 H new ATOM 0 HG SER A 8 -14.445 1.928 3.356 1.00 0.00 H new ATOM 109 N LEU A 9 -12.212 5.506 1.289 1.00 0.00 N ATOM 110 CA LEU A 9 -11.462 6.789 1.179 1.00 0.00 C ATOM 111 C LEU A 9 -10.481 6.907 2.347 1.00 0.00 C ATOM 112 O LEU A 9 -10.775 6.519 3.460 1.00 0.00 O ATOM 113 CB LEU A 9 -12.447 7.960 1.220 1.00 0.00 C ATOM 114 CG LEU A 9 -13.605 7.622 2.160 1.00 0.00 C ATOM 115 CD1 LEU A 9 -14.102 8.899 2.839 1.00 0.00 C ATOM 116 CD2 LEU A 9 -14.746 6.996 1.356 1.00 0.00 C ATOM 0 H LEU A 9 -13.143 5.581 1.698 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.912 6.810 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.940 8.863 1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -12.826 8.165 0.219 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.263 6.917 2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.927 8.657 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -13.289 9.347 3.411 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -14.444 9.604 2.082 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -15.572 6.754 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -15.087 7.701 0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -14.393 6.086 0.872 1.00 0.00 H new ATOM 128 N GLY A 10 -9.315 7.440 2.102 1.00 0.00 N ATOM 129 CA GLY A 10 -8.314 7.578 3.197 1.00 0.00 C ATOM 130 C GLY A 10 -7.397 6.354 3.211 1.00 0.00 C ATOM 131 O GLY A 10 -6.498 6.248 4.020 1.00 0.00 O ATOM 0 H GLY A 10 -9.013 7.786 1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.726 8.484 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.821 7.676 4.157 1.00 0.00 H new ATOM 135 N TYR A 11 -7.616 5.427 2.318 1.00 0.00 N ATOM 136 CA TYR A 11 -6.756 4.211 2.279 1.00 0.00 C ATOM 137 C TYR A 11 -6.273 3.973 0.847 1.00 0.00 C ATOM 138 O TYR A 11 -6.891 4.405 -0.107 1.00 0.00 O ATOM 139 CB TYR A 11 -7.561 3.000 2.754 1.00 0.00 C ATOM 140 CG TYR A 11 -8.352 3.372 3.985 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.745 3.332 5.245 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.693 3.757 3.866 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.478 3.677 6.387 1.00 0.00 C ATOM 144 CE2 TYR A 11 -10.426 4.102 5.008 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.819 4.062 6.268 1.00 0.00 C ATOM 146 OH TYR A 11 -10.542 4.402 7.394 1.00 0.00 O ATOM 0 H TYR A 11 -8.353 5.460 1.614 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.896 4.354 2.933 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.233 2.665 1.964 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.891 2.169 2.976 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.711 3.035 5.337 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -10.162 3.788 2.894 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.009 3.646 7.359 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.460 4.399 4.916 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.455 4.646 7.135 1.00 0.00 H new ATOM 156 N PHE A 12 -5.175 3.288 0.687 1.00 0.00 N ATOM 157 CA PHE A 12 -4.649 3.032 -0.684 1.00 0.00 C ATOM 158 C PHE A 12 -3.925 1.684 -0.707 1.00 0.00 C ATOM 159 O PHE A 12 -3.317 1.278 0.263 1.00 0.00 O ATOM 160 CB PHE A 12 -3.671 4.143 -1.071 1.00 0.00 C ATOM 161 CG PHE A 12 -2.441 4.057 -0.200 1.00 0.00 C ATOM 162 CD1 PHE A 12 -2.519 4.396 1.157 1.00 0.00 C ATOM 163 CD2 PHE A 12 -1.222 3.639 -0.747 1.00 0.00 C ATOM 164 CE1 PHE A 12 -1.378 4.318 1.964 1.00 0.00 C ATOM 165 CE2 PHE A 12 -0.082 3.558 0.061 1.00 0.00 C ATOM 166 CZ PHE A 12 -0.160 3.898 1.416 1.00 0.00 C ATOM 0 H PHE A 12 -4.619 2.894 1.446 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.476 3.013 -1.394 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.394 4.048 -2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.146 5.117 -0.953 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.459 4.717 1.580 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.161 3.379 -1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.437 4.582 3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.857 3.233 -0.361 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.720 3.836 2.039 1.00 0.00 H new ATOM 176 N PRO A 13 -3.994 0.998 -1.815 1.00 0.00 N ATOM 177 CA PRO A 13 -3.317 -0.319 -1.993 1.00 0.00 C ATOM 178 C PRO A 13 -1.801 -0.173 -2.156 1.00 0.00 C ATOM 179 O PRO A 13 -1.315 0.807 -2.684 1.00 0.00 O ATOM 180 CB PRO A 13 -3.949 -0.879 -3.291 1.00 0.00 C ATOM 181 CG PRO A 13 -4.377 0.332 -4.055 1.00 0.00 C ATOM 182 CD PRO A 13 -4.729 1.406 -3.022 1.00 0.00 C ATOM 0 HA PRO A 13 -3.451 -0.966 -1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.231 -1.472 -3.858 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.796 -1.529 -3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.579 0.676 -4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.236 0.107 -4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.425 2.397 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.803 1.447 -2.840 1.00 0.00 H new ATOM 190 N CYS A 14 -1.051 -1.142 -1.706 1.00 0.00 N ATOM 191 CA CYS A 14 0.431 -1.060 -1.839 1.00 0.00 C ATOM 192 C CYS A 14 0.849 -1.565 -3.222 1.00 0.00 C ATOM 193 O CYS A 14 1.998 -1.473 -3.606 1.00 0.00 O ATOM 194 CB CYS A 14 1.088 -1.924 -0.761 1.00 0.00 C ATOM 195 SG CYS A 14 1.379 -0.925 0.720 1.00 0.00 S ATOM 0 H CYS A 14 -1.400 -1.986 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 14 0.749 -0.024 -1.719 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.448 -2.773 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.030 -2.330 -1.130 1.00 0.00 H new ATOM 200 N GLY A 15 -0.076 -2.097 -3.974 1.00 0.00 N ATOM 201 CA GLY A 15 0.269 -2.599 -5.334 1.00 0.00 C ATOM 202 C GLY A 15 0.713 -4.061 -5.242 1.00 0.00 C ATOM 203 O GLY A 15 1.525 -4.421 -4.413 1.00 0.00 O ATOM 0 H GLY A 15 -1.054 -2.205 -3.706 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.593 -2.511 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.065 -1.993 -5.766 1.00 0.00 H new ATOM 207 N ASN A 16 0.188 -4.905 -6.089 1.00 0.00 N ATOM 208 CA ASN A 16 0.588 -6.339 -6.054 1.00 0.00 C ATOM 209 C ASN A 16 0.071 -6.981 -4.764 1.00 0.00 C ATOM 210 O ASN A 16 -0.151 -8.173 -4.697 1.00 0.00 O ATOM 211 CB ASN A 16 2.113 -6.447 -6.101 1.00 0.00 C ATOM 212 CG ASN A 16 2.677 -5.322 -6.970 1.00 0.00 C ATOM 213 OD1 ASN A 16 3.596 -4.633 -6.573 1.00 0.00 O ATOM 214 ND2 ASN A 16 2.161 -5.103 -8.149 1.00 0.00 N ATOM 0 H ASN A 16 -0.500 -4.663 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 16 0.162 -6.855 -6.914 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.524 -6.384 -5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.407 -7.416 -6.505 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.529 -4.354 -8.736 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.390 -5.681 -8.483 1.00 0.00 H new ATOM 221 N ILE A 17 -0.122 -6.197 -3.738 1.00 0.00 N ATOM 222 CA ILE A 17 -0.622 -6.761 -2.453 1.00 0.00 C ATOM 223 C ILE A 17 -2.100 -6.408 -2.282 1.00 0.00 C ATOM 224 O ILE A 17 -2.496 -5.267 -2.424 1.00 0.00 O ATOM 225 CB ILE A 17 0.181 -6.175 -1.291 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.676 -6.282 -1.600 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.131 -6.950 -0.010 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.018 -7.725 -1.974 1.00 0.00 C ATOM 0 H ILE A 17 0.045 -5.191 -3.735 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.506 -7.845 -2.463 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.089 -5.128 -1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.938 -5.611 -2.418 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.260 -5.971 -0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.442 -6.531 0.817 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.196 -6.874 0.211 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.138 -7.998 -0.144 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.083 -7.801 -2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.771 -8.385 -1.142 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.444 -8.019 -2.853 1.00 0.00 H new ATOM 240 N THR A 18 -2.921 -7.376 -1.978 1.00 0.00 N ATOM 241 CA THR A 18 -4.372 -7.091 -1.792 1.00 0.00 C ATOM 242 C THR A 18 -4.604 -6.514 -0.395 1.00 0.00 C ATOM 243 O THR A 18 -5.361 -7.049 0.391 1.00 0.00 O ATOM 244 CB THR A 18 -5.169 -8.389 -1.946 1.00 0.00 C ATOM 245 OG1 THR A 18 -6.469 -8.212 -1.402 1.00 0.00 O ATOM 246 CG2 THR A 18 -4.454 -9.521 -1.207 1.00 0.00 C ATOM 0 H THR A 18 -2.650 -8.351 -1.851 1.00 0.00 H new ATOM 0 HA THR A 18 -4.700 -6.371 -2.541 1.00 0.00 H new ATOM 0 HB THR A 18 -5.249 -8.643 -3.003 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.404 -8.094 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.023 -10.444 -1.318 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.457 -9.657 -1.626 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.372 -9.270 -0.149 1.00 0.00 H new ATOM 254 N LYS A 19 -3.956 -5.426 -0.078 1.00 0.00 N ATOM 255 CA LYS A 19 -4.133 -4.821 1.272 1.00 0.00 C ATOM 256 C LYS A 19 -4.023 -3.299 1.167 1.00 0.00 C ATOM 257 O LYS A 19 -3.166 -2.774 0.484 1.00 0.00 O ATOM 258 CB LYS A 19 -3.047 -5.346 2.213 1.00 0.00 C ATOM 259 CG LYS A 19 -3.331 -4.870 3.639 1.00 0.00 C ATOM 260 CD LYS A 19 -2.158 -5.245 4.546 1.00 0.00 C ATOM 261 CE LYS A 19 -2.556 -5.033 6.009 1.00 0.00 C ATOM 262 NZ LYS A 19 -3.399 -3.809 6.122 1.00 0.00 N ATOM 0 H LYS A 19 -3.312 -4.931 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.114 -5.089 1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.019 -6.435 2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.068 -4.992 1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.482 -3.791 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.250 -5.324 4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.876 -6.285 4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.287 -4.636 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.104 -5.900 6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.665 -4.932 6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.390 -3.471 7.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.021 -3.068 5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.375 -4.033 5.842 1.00 0.00 H new ATOM 276 N CYS A 20 -4.886 -2.584 1.837 1.00 0.00 N ATOM 277 CA CYS A 20 -4.826 -1.096 1.778 1.00 0.00 C ATOM 278 C CYS A 20 -4.531 -0.575 3.188 1.00 0.00 C ATOM 279 O CYS A 20 -4.936 -1.169 4.168 1.00 0.00 O ATOM 280 CB CYS A 20 -6.158 -0.553 1.256 1.00 0.00 C ATOM 281 SG CYS A 20 -6.079 -0.394 -0.546 1.00 0.00 S ATOM 0 H CYS A 20 -5.629 -2.966 2.422 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.040 -0.764 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.971 -1.222 1.538 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.371 0.416 1.708 1.00 0.00 H new ATOM 286 N LEU A 21 -3.824 0.515 3.302 1.00 0.00 N ATOM 287 CA LEU A 21 -3.500 1.056 4.652 1.00 0.00 C ATOM 288 C LEU A 21 -3.674 2.577 4.645 1.00 0.00 C ATOM 289 O LEU A 21 -3.526 3.221 3.626 1.00 0.00 O ATOM 290 CB LEU A 21 -2.053 0.708 5.008 1.00 0.00 C ATOM 291 CG LEU A 21 -1.954 -0.781 5.346 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.483 -1.189 5.429 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.632 -1.042 6.692 1.00 0.00 C ATOM 0 H LEU A 21 -3.456 1.055 2.518 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.170 0.617 5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.394 0.947 4.173 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.722 1.307 5.856 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.449 -1.364 4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.413 -2.250 5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.001 -1.002 4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.013 -0.607 6.206 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.563 -2.102 6.935 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.136 -0.459 7.468 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.681 -0.751 6.634 1.00 0.00 H new ATOM 305 N PRO A 22 -3.986 3.140 5.779 1.00 0.00 N ATOM 306 CA PRO A 22 -4.166 4.614 5.928 1.00 0.00 C ATOM 307 C PRO A 22 -2.988 5.402 5.347 1.00 0.00 C ATOM 308 O PRO A 22 -1.862 4.943 5.343 1.00 0.00 O ATOM 309 CB PRO A 22 -4.239 4.822 7.442 1.00 0.00 C ATOM 310 CG PRO A 22 -4.708 3.517 7.994 1.00 0.00 C ATOM 311 CD PRO A 22 -4.202 2.430 7.048 1.00 0.00 C ATOM 0 HA PRO A 22 -5.048 4.967 5.393 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.266 5.095 7.849 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.928 5.627 7.696 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.322 3.363 9.002 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.796 3.495 8.062 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.281 1.978 7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.930 1.626 6.937 1.00 0.00 H new ATOM 319 N GLN A 23 -3.238 6.585 4.855 1.00 0.00 N ATOM 320 CA GLN A 23 -2.132 7.406 4.288 1.00 0.00 C ATOM 321 C GLN A 23 -1.088 7.677 5.373 1.00 0.00 C ATOM 322 O GLN A 23 0.071 7.905 5.088 1.00 0.00 O ATOM 323 CB GLN A 23 -2.693 8.735 3.777 1.00 0.00 C ATOM 324 CG GLN A 23 -3.691 8.468 2.649 1.00 0.00 C ATOM 325 CD GLN A 23 -2.951 7.897 1.437 1.00 0.00 C ATOM 326 OE1 GLN A 23 -3.512 6.957 0.728 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -1.850 8.312 1.133 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.161 7.018 4.821 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.666 6.867 3.463 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.182 9.272 4.590 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.883 9.370 3.418 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.456 7.768 2.984 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.202 9.391 2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.411 9.047 1.687 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.365 7.925 0.323 1.00 0.00 H new ATOM 336 N LEU A 24 -1.488 7.653 6.615 1.00 0.00 N ATOM 337 CA LEU A 24 -0.519 7.918 7.715 1.00 0.00 C ATOM 338 C LEU A 24 0.627 6.908 7.640 1.00 0.00 C ATOM 339 O LEU A 24 1.768 7.228 7.906 1.00 0.00 O ATOM 340 CB LEU A 24 -1.230 7.782 9.064 1.00 0.00 C ATOM 341 CG LEU A 24 -0.264 8.155 10.190 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.073 9.645 10.103 1.00 0.00 C ATOM 343 CD2 LEU A 24 -0.919 7.859 11.540 1.00 0.00 C ATOM 0 H LEU A 24 -2.444 7.461 6.915 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.121 8.928 7.613 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.106 8.430 9.092 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.585 6.760 9.199 1.00 0.00 H new ATOM 0 HG LEU A 24 0.651 7.570 10.092 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.761 9.910 10.906 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.539 9.857 9.141 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.841 10.231 10.201 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.232 8.124 12.344 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.834 8.444 11.637 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.159 6.798 11.603 1.00 0.00 H new ATOM 355 N LEU A 25 0.332 5.687 7.281 1.00 0.00 N ATOM 356 CA LEU A 25 1.404 4.655 7.201 1.00 0.00 C ATOM 357 C LEU A 25 2.090 4.735 5.835 1.00 0.00 C ATOM 358 O LEU A 25 2.932 3.923 5.505 1.00 0.00 O ATOM 359 CB LEU A 25 0.788 3.265 7.381 1.00 0.00 C ATOM 360 CG LEU A 25 -0.110 3.263 8.619 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.565 1.833 8.917 1.00 0.00 C ATOM 362 CD2 LEU A 25 0.671 3.808 9.817 1.00 0.00 C ATOM 0 H LEU A 25 -0.604 5.361 7.040 1.00 0.00 H new ATOM 0 HA LEU A 25 2.138 4.833 7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.209 2.995 6.498 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.574 2.518 7.488 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.981 3.892 8.436 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.205 1.831 9.799 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.121 1.443 8.065 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.307 1.204 9.100 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.031 3.807 10.699 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.542 3.179 10.000 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.996 4.827 9.606 1.00 0.00 H new ATOM 374 N HIS A 26 1.738 5.707 5.039 1.00 0.00 N ATOM 375 CA HIS A 26 2.378 5.841 3.699 1.00 0.00 C ATOM 376 C HIS A 26 3.694 6.607 3.838 1.00 0.00 C ATOM 377 O HIS A 26 3.755 7.649 4.461 1.00 0.00 O ATOM 378 CB HIS A 26 1.441 6.604 2.761 1.00 0.00 C ATOM 379 CG HIS A 26 2.070 6.705 1.397 1.00 0.00 C ATOM 380 ND1 HIS A 26 2.357 7.926 0.803 1.00 0.00 N ATOM 381 CD2 HIS A 26 2.476 5.746 0.501 1.00 0.00 C ATOM 382 CE1 HIS A 26 2.909 7.672 -0.398 1.00 0.00 C ATOM 383 NE2 HIS A 26 3.004 6.362 -0.628 1.00 0.00 N ATOM 0 H HIS A 26 1.036 6.414 5.258 1.00 0.00 H new ATOM 0 HA HIS A 26 2.575 4.850 3.289 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.481 6.092 2.694 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.244 7.600 3.157 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.397 4.679 0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.235 8.435 -1.090 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.384 5.907 -1.458 1.00 0.00 H new ATOM 392 N CYS A 27 4.750 6.100 3.262 1.00 0.00 N ATOM 393 CA CYS A 27 6.060 6.802 3.358 1.00 0.00 C ATOM 394 C CYS A 27 6.363 7.119 4.824 1.00 0.00 C ATOM 395 O CYS A 27 7.070 8.057 5.133 1.00 0.00 O ATOM 396 CB CYS A 27 6.001 8.104 2.557 1.00 0.00 C ATOM 397 SG CYS A 27 6.076 7.727 0.788 1.00 0.00 S ATOM 0 H CYS A 27 4.761 5.230 2.729 1.00 0.00 H new ATOM 0 HA CYS A 27 6.845 6.162 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.082 8.643 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.830 8.754 2.837 1.00 0.00 H new ATOM 402 N ASN A 28 5.832 6.343 5.729 1.00 0.00 N ATOM 403 CA ASN A 28 6.092 6.598 7.174 1.00 0.00 C ATOM 404 C ASN A 28 7.408 5.933 7.581 1.00 0.00 C ATOM 405 O ASN A 28 7.794 5.952 8.733 1.00 0.00 O ATOM 406 CB ASN A 28 4.947 6.020 8.008 1.00 0.00 C ATOM 407 CG ASN A 28 4.965 4.494 7.910 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.755 3.929 7.181 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.119 3.798 8.619 1.00 0.00 N ATOM 0 H ASN A 28 5.230 5.544 5.530 1.00 0.00 H new ATOM 0 HA ASN A 28 6.160 7.672 7.347 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.048 6.330 9.048 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.992 6.407 7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.121 2.780 8.561 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.455 4.272 9.231 1.00 0.00 H new ATOM 416 N GLY A 29 8.099 5.343 6.645 1.00 0.00 N ATOM 417 CA GLY A 29 9.393 4.682 6.977 1.00 0.00 C ATOM 418 C GLY A 29 9.131 3.440 7.831 1.00 0.00 C ATOM 419 O GLY A 29 9.886 3.120 8.727 1.00 0.00 O ATOM 0 H GLY A 29 7.824 5.290 5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.916 4.403 6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.040 5.375 7.515 1.00 0.00 H new ATOM 423 N VAL A 30 8.065 2.738 7.560 1.00 0.00 N ATOM 424 CA VAL A 30 7.759 1.513 8.353 1.00 0.00 C ATOM 425 C VAL A 30 7.389 0.371 7.407 1.00 0.00 C ATOM 426 O VAL A 30 6.655 0.554 6.454 1.00 0.00 O ATOM 427 CB VAL A 30 6.588 1.796 9.296 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.367 0.592 10.212 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.904 3.031 10.144 1.00 0.00 C ATOM 0 H VAL A 30 7.393 2.959 6.825 1.00 0.00 H new ATOM 0 HA VAL A 30 8.635 1.230 8.937 1.00 0.00 H new ATOM 0 HB VAL A 30 5.686 1.977 8.711 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.533 0.794 10.884 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.142 -0.288 9.609 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.268 0.410 10.798 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.070 3.234 10.816 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.806 2.850 10.729 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.061 3.890 9.492 1.00 0.00 H new ATOM 439 N ASP A 31 7.890 -0.808 7.659 1.00 0.00 N ATOM 440 CA ASP A 31 7.560 -1.961 6.776 1.00 0.00 C ATOM 441 C ASP A 31 6.213 -2.553 7.191 1.00 0.00 C ATOM 442 O ASP A 31 6.106 -3.248 8.183 1.00 0.00 O ATOM 443 CB ASP A 31 8.648 -3.030 6.907 1.00 0.00 C ATOM 444 CG ASP A 31 9.964 -2.491 6.343 1.00 0.00 C ATOM 445 OD1 ASP A 31 9.930 -1.459 5.695 1.00 0.00 O ATOM 446 OD2 ASP A 31 10.984 -3.121 6.571 1.00 0.00 O ATOM 0 H ASP A 31 8.513 -1.022 8.438 1.00 0.00 H new ATOM 0 HA ASP A 31 7.504 -1.622 5.742 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.775 -3.308 7.953 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.353 -3.932 6.371 1.00 0.00 H new ATOM 451 N ASP A 32 5.179 -2.285 6.439 1.00 0.00 N ATOM 452 CA ASP A 32 3.840 -2.833 6.790 1.00 0.00 C ATOM 453 C ASP A 32 3.368 -3.775 5.681 1.00 0.00 C ATOM 454 O ASP A 32 3.105 -4.939 5.910 1.00 0.00 O ATOM 455 CB ASP A 32 2.842 -1.683 6.942 1.00 0.00 C ATOM 456 CG ASP A 32 3.257 -0.524 6.034 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.422 -0.756 4.848 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.404 0.576 6.541 1.00 0.00 O ATOM 0 H ASP A 32 5.205 -1.710 5.597 1.00 0.00 H new ATOM 0 HA ASP A 32 3.907 -3.382 7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.839 -2.021 6.682 1.00 0.00 H new ATOM 0 HB3 ASP A 32 2.808 -1.352 7.980 1.00 0.00 H new ATOM 463 N CYS A 33 3.259 -3.281 4.478 1.00 0.00 N ATOM 464 CA CYS A 33 2.806 -4.149 3.355 1.00 0.00 C ATOM 465 C CYS A 33 3.829 -5.267 3.135 1.00 0.00 C ATOM 466 O CYS A 33 3.496 -6.344 2.680 1.00 0.00 O ATOM 467 CB CYS A 33 2.653 -3.305 2.087 1.00 0.00 C ATOM 468 SG CYS A 33 1.200 -2.236 2.245 1.00 0.00 S ATOM 0 H CYS A 33 3.464 -2.314 4.225 1.00 0.00 H new ATOM 0 HA CYS A 33 1.841 -4.596 3.596 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.547 -2.701 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.548 -3.953 1.217 1.00 0.00 H new ATOM 473 N GLY A 34 5.068 -5.028 3.469 1.00 0.00 N ATOM 474 CA GLY A 34 6.105 -6.084 3.292 1.00 0.00 C ATOM 475 C GLY A 34 6.745 -5.946 1.910 1.00 0.00 C ATOM 476 O GLY A 34 7.905 -6.254 1.719 1.00 0.00 O ATOM 0 H GLY A 34 5.407 -4.147 3.857 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.866 -5.994 4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.656 -7.071 3.399 1.00 0.00 H new ATOM 480 N ASN A 35 5.999 -5.487 0.943 1.00 0.00 N ATOM 481 CA ASN A 35 6.566 -5.332 -0.426 1.00 0.00 C ATOM 482 C ASN A 35 7.304 -3.996 -0.524 1.00 0.00 C ATOM 483 O ASN A 35 7.779 -3.614 -1.575 1.00 0.00 O ATOM 484 CB ASN A 35 5.433 -5.365 -1.455 1.00 0.00 C ATOM 485 CG ASN A 35 4.482 -4.193 -1.205 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.687 -3.409 -0.182 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 3.542 -3.990 -1.947 1.00 0.00 N flip ATOM 0 H ASN A 35 5.022 -5.213 1.042 1.00 0.00 H new ATOM 0 HA ASN A 35 7.262 -6.147 -0.625 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.842 -5.307 -2.464 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.891 -6.308 -1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.382 -4.603 -2.747 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.913 -3.207 -1.771 1.00 0.00 H new ATOM 494 N GLN A 36 7.404 -3.282 0.564 1.00 0.00 N ATOM 495 CA GLN A 36 8.112 -1.972 0.534 1.00 0.00 C ATOM 496 C GLN A 36 7.600 -1.144 -0.646 1.00 0.00 C ATOM 497 O GLN A 36 8.192 -0.152 -1.025 1.00 0.00 O ATOM 498 CB GLN A 36 9.616 -2.207 0.377 1.00 0.00 C ATOM 499 CG GLN A 36 10.149 -2.944 1.608 1.00 0.00 C ATOM 500 CD GLN A 36 11.642 -3.222 1.430 1.00 0.00 C ATOM 501 OE1 GLN A 36 12.161 -3.145 0.334 1.00 0.00 O ATOM 502 NE2 GLN A 36 12.362 -3.544 2.470 1.00 0.00 N ATOM 0 H GLN A 36 7.026 -3.550 1.473 1.00 0.00 H new ATOM 0 HA GLN A 36 7.924 -1.436 1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.812 -2.791 -0.522 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.133 -1.255 0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.984 -2.345 2.503 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.608 -3.880 1.747 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.928 -3.609 3.391 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.359 -3.731 2.362 1.00 0.00 H new ATOM 511 N ALA A 37 6.505 -1.544 -1.232 1.00 0.00 N ATOM 512 CA ALA A 37 5.953 -0.778 -2.385 1.00 0.00 C ATOM 513 C ALA A 37 5.523 0.612 -1.915 1.00 0.00 C ATOM 514 O ALA A 37 5.702 1.595 -2.606 1.00 0.00 O ATOM 515 CB ALA A 37 4.745 -1.520 -2.960 1.00 0.00 C ATOM 0 H ALA A 37 5.969 -2.368 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 37 6.718 -0.680 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.341 -0.960 -3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.052 -2.510 -3.296 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.979 -1.620 -2.191 1.00 0.00 H new ATOM 521 N ASP A 38 4.955 0.704 -0.744 1.00 0.00 N ATOM 522 CA ASP A 38 4.514 2.031 -0.230 1.00 0.00 C ATOM 523 C ASP A 38 5.739 2.918 0.009 1.00 0.00 C ATOM 524 O ASP A 38 5.676 4.125 -0.112 1.00 0.00 O ATOM 525 CB ASP A 38 3.756 1.844 1.086 1.00 0.00 C ATOM 526 CG ASP A 38 4.602 1.007 2.048 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.631 0.510 1.622 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.205 0.878 3.194 1.00 0.00 O ATOM 0 H ASP A 38 4.777 -0.083 -0.120 1.00 0.00 H new ATOM 0 HA ASP A 38 3.859 2.504 -0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.533 2.814 1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.801 1.351 0.901 1.00 0.00 H new ATOM 533 N GLU A 39 6.853 2.328 0.347 1.00 0.00 N ATOM 534 CA GLU A 39 8.078 3.137 0.594 1.00 0.00 C ATOM 535 C GLU A 39 8.874 3.270 -0.706 1.00 0.00 C ATOM 536 O GLU A 39 10.020 3.674 -0.705 1.00 0.00 O ATOM 537 CB GLU A 39 8.942 2.446 1.652 1.00 0.00 C ATOM 538 CG GLU A 39 8.150 2.320 2.956 1.00 0.00 C ATOM 539 CD GLU A 39 7.819 3.715 3.489 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.592 4.624 3.234 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.799 3.851 4.142 1.00 0.00 O ATOM 0 H GLU A 39 6.967 1.321 0.463 1.00 0.00 H new ATOM 0 HA GLU A 39 7.792 4.128 0.948 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.245 1.459 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.854 3.018 1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.232 1.758 2.784 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.730 1.765 3.694 1.00 0.00 H new ATOM 548 N ASP A 40 8.275 2.933 -1.815 1.00 0.00 N ATOM 549 CA ASP A 40 8.997 3.043 -3.113 1.00 0.00 C ATOM 550 C ASP A 40 9.342 4.510 -3.383 1.00 0.00 C ATOM 551 O ASP A 40 8.700 5.173 -4.173 1.00 0.00 O ATOM 552 CB ASP A 40 8.106 2.515 -4.239 1.00 0.00 C ATOM 553 CG ASP A 40 6.793 3.300 -4.263 1.00 0.00 C ATOM 554 OD1 ASP A 40 6.665 4.226 -3.479 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.938 2.962 -5.065 1.00 0.00 O ATOM 0 H ASP A 40 7.318 2.587 -1.878 1.00 0.00 H new ATOM 0 HA ASP A 40 9.914 2.456 -3.069 1.00 0.00 H new ATOM 0 HB2 ASP A 40 8.617 2.612 -5.197 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.905 1.454 -4.091 1.00 0.00 H new ATOM 560 N ASN A 41 10.349 5.021 -2.730 1.00 0.00 N ATOM 561 CA ASN A 41 10.733 6.445 -2.948 1.00 0.00 C ATOM 562 C ASN A 41 9.469 7.304 -3.034 1.00 0.00 C ATOM 563 O ASN A 41 9.423 8.287 -3.747 1.00 0.00 O ATOM 564 CB ASN A 41 11.523 6.567 -4.253 1.00 0.00 C ATOM 565 CG ASN A 41 10.610 6.235 -5.435 1.00 0.00 C ATOM 566 OD1 ASN A 41 9.572 6.844 -5.607 1.00 0.00 O ATOM 567 ND2 ASN A 41 10.954 5.289 -6.264 1.00 0.00 N ATOM 0 H ASN A 41 10.923 4.515 -2.055 1.00 0.00 H new ATOM 0 HA ASN A 41 11.351 6.787 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.919 7.577 -4.358 1.00 0.00 H new ATOM 0 HB3 ASN A 41 12.377 5.890 -4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 41 10.352 5.061 -7.056 1.00 0.00 H new ATOM 0 HD22 ASN A 41 11.825 4.777 -6.121 1.00 0.00 H new ATOM 574 N CYS A 42 8.443 6.941 -2.314 1.00 0.00 N ATOM 575 CA CYS A 42 7.185 7.738 -2.354 1.00 0.00 C ATOM 576 C CYS A 42 6.820 8.042 -3.809 1.00 0.00 C ATOM 577 O CYS A 42 6.158 7.264 -4.468 1.00 0.00 O ATOM 578 CB CYS A 42 7.388 9.051 -1.595 1.00 0.00 C ATOM 579 SG CYS A 42 7.730 8.694 0.146 1.00 0.00 S ATOM 0 H CYS A 42 8.422 6.127 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 42 6.380 7.170 -1.888 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.214 9.612 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.498 9.675 -1.682 1.00 0.00 H new ATOM 584 N GLY A 43 7.246 9.165 -4.316 1.00 0.00 N ATOM 585 CA GLY A 43 6.924 9.517 -5.728 1.00 0.00 C ATOM 586 C GLY A 43 7.345 10.961 -6.005 1.00 0.00 C ATOM 587 O GLY A 43 8.514 11.173 -6.281 1.00 0.00 O ATOM 588 OXT GLY A 43 6.491 11.830 -5.936 1.00 0.00 O ATOM 0 H GLY A 43 7.804 9.855 -3.813 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.440 8.840 -6.409 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.856 9.398 -5.909 1.00 0.00 H new TER 592 GLY A 43 HETATM 593 CA CA A 44 5.004 2.271 5.268 1.00 0.00 CA