USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 268 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.192 X(o=0.19,f=-0.063) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.145 -11.489 -13.023 1.00 0.00 N ATOM 2 CA ALA A 1 7.581 -10.520 -12.061 1.00 0.00 C ATOM 3 C ALA A 1 8.649 -9.432 -11.725 1.00 0.00 C ATOM 4 O ALA A 1 9.627 -9.773 -11.048 1.00 0.00 O ATOM 5 CB ALA A 1 7.093 -11.258 -10.802 1.00 0.00 C ATOM 0 H1 ALA A 1 7.432 -12.213 -13.245 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.419 -10.993 -13.895 1.00 0.00 H new ATOM 0 H3 ALA A 1 8.982 -11.944 -12.607 1.00 0.00 H new ATOM 0 HA ALA A 1 6.720 -10.016 -12.500 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.678 -10.538 -10.096 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.324 -11.980 -11.078 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.930 -11.779 -10.338 1.00 0.00 H new ATOM 13 N PRO A 2 8.516 -8.130 -12.131 1.00 0.00 N ATOM 14 CA PRO A 2 9.490 -7.054 -11.786 1.00 0.00 C ATOM 15 C PRO A 2 9.776 -6.817 -10.274 1.00 0.00 C ATOM 16 O PRO A 2 8.926 -7.081 -9.416 1.00 0.00 O ATOM 17 CB PRO A 2 8.843 -5.808 -12.428 1.00 0.00 C ATOM 18 CG PRO A 2 8.030 -6.336 -13.606 1.00 0.00 C ATOM 19 CD PRO A 2 7.503 -7.682 -13.110 1.00 0.00 C ATOM 0 HA PRO A 2 10.483 -7.320 -12.148 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.207 -5.284 -11.715 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.601 -5.099 -12.760 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.216 -5.659 -13.866 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.646 -6.451 -14.498 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.521 -7.579 -12.648 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.398 -8.394 -13.928 1.00 0.00 H new ATOM 27 N ARG A 3 10.980 -6.299 -9.968 1.00 0.00 N ATOM 28 CA ARG A 3 11.409 -6.004 -8.577 1.00 0.00 C ATOM 29 C ARG A 3 10.951 -4.566 -8.196 1.00 0.00 C ATOM 30 O ARG A 3 11.600 -3.572 -8.543 1.00 0.00 O ATOM 31 CB ARG A 3 12.948 -6.176 -8.465 1.00 0.00 C ATOM 32 CG ARG A 3 13.456 -7.639 -8.536 1.00 0.00 C ATOM 33 CD ARG A 3 14.983 -7.801 -8.397 1.00 0.00 C ATOM 34 NE ARG A 3 15.467 -7.517 -7.022 1.00 0.00 N ATOM 35 CZ ARG A 3 16.761 -7.547 -6.649 1.00 0.00 C ATOM 36 NH1 ARG A 3 17.768 -7.837 -7.472 1.00 0.00 N ATOM 37 NH2 ARG A 3 17.050 -7.274 -5.389 1.00 0.00 N ATOM 0 H ARG A 3 11.684 -6.072 -10.670 1.00 0.00 H new ATOM 0 HA ARG A 3 10.947 -6.699 -7.876 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.420 -5.605 -9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.279 -5.739 -7.523 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.970 -8.216 -7.749 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.144 -8.071 -9.487 1.00 0.00 H new ATOM 0 HD2 ARG A 3 15.263 -8.817 -8.674 1.00 0.00 H new ATOM 0 HD3 ARG A 3 15.481 -7.131 -9.098 1.00 0.00 H new ATOM 0 HE ARG A 3 14.773 -7.283 -6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 3 17.580 -8.054 -8.451 1.00 0.00 H new ATOM 0 HH12 ARG A 3 18.726 -7.842 -7.123 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.303 -7.049 -4.732 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.020 -7.288 -5.074 1.00 0.00 H new ATOM 51 N LEU A 4 9.798 -4.484 -7.509 1.00 0.00 N ATOM 52 CA LEU A 4 9.081 -3.209 -7.273 1.00 0.00 C ATOM 53 C LEU A 4 9.187 -2.765 -5.778 1.00 0.00 C ATOM 54 O LEU A 4 8.926 -3.600 -4.902 1.00 0.00 O ATOM 55 CB LEU A 4 7.591 -3.404 -7.659 1.00 0.00 C ATOM 56 CG LEU A 4 7.259 -3.729 -9.143 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.738 -3.876 -9.293 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.789 -2.688 -10.151 1.00 0.00 C ATOM 0 H LEU A 4 9.334 -5.295 -7.101 1.00 0.00 H new ATOM 0 HA LEU A 4 9.535 -2.428 -7.883 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.189 -4.208 -7.043 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.054 -2.495 -7.388 1.00 0.00 H new ATOM 0 HG LEU A 4 7.772 -4.660 -9.383 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.495 -4.104 -10.331 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.386 -4.684 -8.652 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.252 -2.944 -9.003 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.515 -2.989 -11.162 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.352 -1.714 -9.931 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.874 -2.625 -10.072 1.00 0.00 H new ATOM 70 N PRO A 5 9.455 -1.467 -5.430 1.00 0.00 N ATOM 71 CA PRO A 5 9.227 -0.915 -4.060 1.00 0.00 C ATOM 72 C PRO A 5 7.791 -1.106 -3.478 1.00 0.00 C ATOM 73 O PRO A 5 6.883 -1.523 -4.194 1.00 0.00 O ATOM 74 CB PRO A 5 9.552 0.583 -4.258 1.00 0.00 C ATOM 75 CG PRO A 5 10.512 0.643 -5.442 1.00 0.00 C ATOM 76 CD PRO A 5 10.010 -0.466 -6.363 1.00 0.00 C ATOM 0 HA PRO A 5 9.837 -1.438 -3.324 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.647 1.157 -4.458 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.007 1.007 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.484 1.616 -5.933 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.543 0.472 -5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.252 -0.100 -7.056 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.817 -0.883 -6.965 1.00 0.00 H new ATOM 84 N GLN A 6 7.586 -0.789 -2.191 1.00 0.00 N ATOM 85 CA GLN A 6 6.244 -0.810 -1.554 1.00 0.00 C ATOM 86 C GLN A 6 5.560 0.581 -1.715 1.00 0.00 C ATOM 87 O GLN A 6 6.184 1.635 -1.541 1.00 0.00 O ATOM 88 CB GLN A 6 6.409 -1.230 -0.067 1.00 0.00 C ATOM 89 CG GLN A 6 5.115 -1.663 0.662 1.00 0.00 C ATOM 90 CD GLN A 6 4.482 -2.985 0.182 1.00 0.00 C ATOM 91 OE1 GLN A 6 5.159 -3.958 -0.149 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.163 -3.059 0.163 1.00 0.00 N ATOM 0 H GLN A 6 8.336 -0.511 -1.558 1.00 0.00 H new ATOM 0 HA GLN A 6 5.592 -1.537 -2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.122 -2.053 -0.019 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.848 -0.395 0.479 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.333 -1.752 1.726 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.377 -0.869 0.554 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.603 -2.252 0.438 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.705 -3.923 -0.126 1.00 0.00 H new ATOM 101 N CYS A 7 4.257 0.552 -2.041 1.00 0.00 N ATOM 102 CA CYS A 7 3.444 1.772 -2.295 1.00 0.00 C ATOM 103 C CYS A 7 3.229 2.653 -1.024 1.00 0.00 C ATOM 104 O CYS A 7 3.205 2.161 0.110 1.00 0.00 O ATOM 105 CB CYS A 7 2.063 1.360 -2.860 1.00 0.00 C ATOM 106 SG CYS A 7 2.138 0.627 -4.508 1.00 0.00 S ATOM 0 H CYS A 7 3.729 -0.315 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 7 4.003 2.375 -3.011 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.599 0.648 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.418 2.238 -2.892 1.00 0.00 H new ATOM 111 N GLN A 8 3.055 3.965 -1.260 1.00 0.00 N ATOM 112 CA GLN A 8 2.818 4.979 -0.194 1.00 0.00 C ATOM 113 C GLN A 8 1.366 5.544 -0.267 1.00 0.00 C ATOM 114 O GLN A 8 0.640 5.446 0.728 1.00 0.00 O ATOM 115 CB GLN A 8 3.887 6.107 -0.278 1.00 0.00 C ATOM 116 CG GLN A 8 5.326 5.667 0.080 1.00 0.00 C ATOM 117 CD GLN A 8 6.346 6.812 -0.018 1.00 0.00 C ATOM 118 OE1 GLN A 8 6.530 7.589 0.918 1.00 0.00 O ATOM 119 NE2 GLN A 8 7.031 6.946 -1.143 1.00 0.00 N ATOM 0 H GLN A 8 3.073 4.364 -2.199 1.00 0.00 H new ATOM 0 HA GLN A 8 2.919 4.495 0.777 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.888 6.513 -1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.593 6.917 0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.336 5.265 1.093 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.629 4.859 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.874 6.299 -1.916 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.715 7.696 -1.237 1.00 0.00 H new ATOM 128 N GLY A 9 0.947 6.133 -1.406 1.00 0.00 N ATOM 129 CA GLY A 9 -0.408 6.705 -1.564 1.00 0.00 C ATOM 130 C GLY A 9 -0.436 7.657 -2.767 1.00 0.00 C ATOM 131 O GLY A 9 -0.057 8.823 -2.627 1.00 0.00 O ATOM 0 H GLY A 9 1.532 6.226 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.135 5.906 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.694 7.240 -0.659 1.00 0.00 H new ATOM 135 N ASP A 10 -0.856 7.144 -3.946 1.00 0.00 N ATOM 136 CA ASP A 10 -0.770 7.860 -5.259 1.00 0.00 C ATOM 137 C ASP A 10 0.726 8.120 -5.634 1.00 0.00 C ATOM 138 O ASP A 10 1.282 9.182 -5.338 1.00 0.00 O ATOM 139 CB ASP A 10 -1.695 9.115 -5.301 1.00 0.00 C ATOM 140 CG ASP A 10 -1.927 9.687 -6.705 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.088 10.486 -7.180 1.00 0.00 O ATOM 142 OD2 ASP A 10 -2.946 9.339 -7.341 1.00 0.00 O ATOM 0 H ASP A 10 -1.269 6.215 -4.024 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.166 7.222 -6.049 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.659 8.855 -4.864 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.260 9.892 -4.673 1.00 0.00 H new ATOM 147 N ASP A 11 1.373 7.101 -6.226 1.00 0.00 N ATOM 148 CA ASP A 11 2.855 7.015 -6.306 1.00 0.00 C ATOM 149 C ASP A 11 3.438 7.675 -7.590 1.00 0.00 C ATOM 150 O ASP A 11 2.752 7.883 -8.596 1.00 0.00 O ATOM 151 CB ASP A 11 3.243 5.509 -6.223 1.00 0.00 C ATOM 152 CG ASP A 11 3.112 4.899 -4.819 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.010 4.424 -4.464 1.00 0.00 O ATOM 154 OD2 ASP A 11 4.111 4.903 -4.067 1.00 0.00 O ATOM 0 H ASP A 11 0.893 6.314 -6.663 1.00 0.00 H new ATOM 0 HA ASP A 11 3.286 7.576 -5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.614 4.945 -6.912 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.272 5.392 -6.563 1.00 0.00 H new ATOM 159 N GLN A 12 4.751 7.967 -7.527 1.00 0.00 N ATOM 160 CA GLN A 12 5.552 8.418 -8.703 1.00 0.00 C ATOM 161 C GLN A 12 5.938 7.253 -9.672 1.00 0.00 C ATOM 162 O GLN A 12 5.783 7.427 -10.884 1.00 0.00 O ATOM 163 CB GLN A 12 6.826 9.174 -8.231 1.00 0.00 C ATOM 164 CG GLN A 12 6.562 10.534 -7.541 1.00 0.00 C ATOM 165 CD GLN A 12 7.852 11.242 -7.095 1.00 0.00 C ATOM 166 OE1 GLN A 12 8.397 10.967 -6.027 1.00 0.00 O ATOM 167 NE2 GLN A 12 8.369 12.165 -7.891 1.00 0.00 N ATOM 0 H GLN A 12 5.294 7.900 -6.666 1.00 0.00 H new ATOM 0 HA GLN A 12 4.914 9.094 -9.272 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.375 8.534 -7.540 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.472 9.340 -9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.016 11.183 -8.226 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.922 10.377 -6.673 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.913 12.389 -8.775 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.223 12.652 -7.620 1.00 0.00 H new ATOM 176 N GLU A 13 6.433 6.100 -9.163 1.00 0.00 N ATOM 177 CA GLU A 13 6.791 4.914 -9.995 1.00 0.00 C ATOM 178 C GLU A 13 5.982 3.649 -9.546 1.00 0.00 C ATOM 179 O GLU A 13 5.247 3.649 -8.550 1.00 0.00 O ATOM 180 CB GLU A 13 8.331 4.679 -9.927 1.00 0.00 C ATOM 181 CG GLU A 13 9.202 5.791 -10.558 1.00 0.00 C ATOM 182 CD GLU A 13 10.698 5.474 -10.497 1.00 0.00 C ATOM 183 OE1 GLU A 13 11.354 5.844 -9.498 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.225 4.851 -11.445 1.00 0.00 O ATOM 0 H GLU A 13 6.597 5.960 -8.166 1.00 0.00 H new ATOM 0 HA GLU A 13 6.520 5.105 -11.033 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.618 4.566 -8.882 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.560 3.736 -10.424 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.907 5.932 -11.598 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.013 6.732 -10.042 1.00 0.00 H new ATOM 191 N LYS A 14 6.115 2.558 -10.331 1.00 0.00 N ATOM 192 CA LYS A 14 5.366 1.285 -10.130 1.00 0.00 C ATOM 193 C LYS A 14 5.806 0.562 -8.816 1.00 0.00 C ATOM 194 O LYS A 14 6.997 0.493 -8.494 1.00 0.00 O ATOM 195 CB LYS A 14 5.585 0.418 -11.403 1.00 0.00 C ATOM 196 CG LYS A 14 4.653 -0.810 -11.515 1.00 0.00 C ATOM 197 CD LYS A 14 4.871 -1.698 -12.756 1.00 0.00 C ATOM 198 CE LYS A 14 4.362 -1.073 -14.069 1.00 0.00 C ATOM 199 NZ LYS A 14 4.546 -1.989 -15.208 1.00 0.00 N ATOM 0 H LYS A 14 6.749 2.529 -11.130 1.00 0.00 H new ATOM 0 HA LYS A 14 4.301 1.476 -10.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.444 1.046 -12.283 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.619 0.075 -11.419 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.781 -1.424 -10.624 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.620 -0.461 -11.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.935 -1.911 -12.855 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.368 -2.652 -12.601 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.306 -0.822 -13.969 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.894 -0.141 -14.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.193 -1.538 -16.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.557 -2.208 -15.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.018 -2.868 -15.035 1.00 0.00 H new ATOM 213 N CYS A 15 4.814 0.086 -8.041 1.00 0.00 N ATOM 214 CA CYS A 15 5.022 -0.364 -6.641 1.00 0.00 C ATOM 215 C CYS A 15 3.981 -1.455 -6.234 1.00 0.00 C ATOM 216 O CYS A 15 2.951 -1.669 -6.883 1.00 0.00 O ATOM 217 CB CYS A 15 4.967 0.869 -5.700 1.00 0.00 C ATOM 218 SG CYS A 15 3.343 1.648 -5.729 1.00 0.00 S ATOM 0 H CYS A 15 3.849 0.000 -8.360 1.00 0.00 H new ATOM 0 HA CYS A 15 6.004 -0.829 -6.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.207 0.562 -4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.724 1.593 -6.002 1.00 0.00 H new ATOM 223 N LEU A 16 4.262 -2.125 -5.103 1.00 0.00 N ATOM 224 CA LEU A 16 3.398 -3.182 -4.516 1.00 0.00 C ATOM 225 C LEU A 16 2.254 -2.545 -3.682 1.00 0.00 C ATOM 226 O LEU A 16 2.501 -1.906 -2.655 1.00 0.00 O ATOM 227 CB LEU A 16 4.245 -4.092 -3.581 1.00 0.00 C ATOM 228 CG LEU A 16 5.303 -5.013 -4.243 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.260 -5.568 -3.170 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.650 -6.161 -5.037 1.00 0.00 C ATOM 0 H LEU A 16 5.106 -1.950 -4.558 1.00 0.00 H new ATOM 0 HA LEU A 16 2.972 -3.769 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.758 -3.452 -2.864 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.560 -4.721 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 16 5.871 -4.414 -4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.000 -6.214 -3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.765 -4.741 -2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.692 -6.142 -2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.426 -6.782 -5.484 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.042 -6.768 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.019 -5.747 -5.823 1.00 0.00 H new ATOM 242 N CYS A 17 1.004 -2.754 -4.121 1.00 0.00 N ATOM 243 CA CYS A 17 -0.202 -2.292 -3.393 1.00 0.00 C ATOM 244 C CYS A 17 -0.700 -3.456 -2.499 1.00 0.00 C ATOM 245 O CYS A 17 -1.381 -4.365 -2.985 1.00 0.00 O ATOM 246 CB CYS A 17 -1.252 -1.818 -4.424 1.00 0.00 C ATOM 247 SG CYS A 17 -2.317 -0.603 -3.647 1.00 0.00 S ATOM 0 H CYS A 17 0.794 -3.247 -4.989 1.00 0.00 H new ATOM 0 HA CYS A 17 0.008 -1.444 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.758 -1.386 -5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.841 -2.664 -4.779 1.00 0.00 H new ATOM 252 N ASN A 18 -0.268 -3.460 -1.215 1.00 0.00 N ATOM 253 CA ASN A 18 -0.376 -4.624 -0.282 1.00 0.00 C ATOM 254 C ASN A 18 0.597 -5.762 -0.729 1.00 0.00 C ATOM 255 O ASN A 18 1.730 -5.846 -0.247 1.00 0.00 O ATOM 256 CB ASN A 18 -1.857 -5.036 0.010 1.00 0.00 C ATOM 257 CG ASN A 18 -2.039 -6.114 1.098 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.556 -5.995 2.223 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.742 -7.189 0.781 1.00 0.00 N ATOM 0 H ASN A 18 0.173 -2.647 -0.785 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.031 -4.331 0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.412 -4.146 0.307 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.305 -5.398 -0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.886 -7.926 1.471 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.140 -7.281 -0.154 1.00 0.00 H new ATOM 266 N LYS A 19 0.141 -6.600 -1.671 1.00 0.00 N ATOM 267 CA LYS A 19 0.994 -7.563 -2.416 1.00 0.00 C ATOM 268 C LYS A 19 0.434 -7.722 -3.869 1.00 0.00 C ATOM 269 O LYS A 19 0.083 -8.827 -4.298 1.00 0.00 O ATOM 270 CB LYS A 19 1.162 -8.903 -1.631 1.00 0.00 C ATOM 271 CG LYS A 19 -0.116 -9.562 -1.049 1.00 0.00 C ATOM 272 CD LYS A 19 0.115 -10.997 -0.538 1.00 0.00 C ATOM 273 CE LYS A 19 -1.157 -11.616 0.068 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.912 -12.985 0.554 1.00 0.00 N ATOM 0 H LYS A 19 -0.840 -6.636 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 19 2.010 -7.179 -2.509 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.638 -9.624 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.853 -8.725 -0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.492 -8.949 -0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.890 -9.578 -1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.463 -11.621 -1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.905 -10.990 0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.509 -10.994 0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.948 -11.631 -0.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.789 -13.373 0.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.600 -13.583 -0.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.174 -12.966 1.287 1.00 0.00 H new ATOM 288 N ASP A 20 0.366 -6.604 -4.628 1.00 0.00 N ATOM 289 CA ASP A 20 -0.217 -6.569 -5.995 1.00 0.00 C ATOM 290 C ASP A 20 0.629 -5.575 -6.830 1.00 0.00 C ATOM 291 O ASP A 20 0.704 -4.388 -6.502 1.00 0.00 O ATOM 292 CB ASP A 20 -1.699 -6.096 -5.973 1.00 0.00 C ATOM 293 CG ASP A 20 -2.691 -7.057 -5.302 1.00 0.00 C ATOM 294 OD1 ASP A 20 -3.131 -8.029 -5.956 1.00 0.00 O ATOM 295 OD2 ASP A 20 -3.026 -6.846 -4.115 1.00 0.00 O ATOM 0 H ASP A 20 0.713 -5.698 -4.312 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.201 -7.571 -6.424 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.748 -5.135 -5.460 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.023 -5.926 -7.000 1.00 0.00 H new ATOM 300 N GLU A 21 1.238 -6.039 -7.936 1.00 0.00 N ATOM 301 CA GLU A 21 2.124 -5.213 -8.791 1.00 0.00 C ATOM 302 C GLU A 21 1.280 -4.199 -9.622 1.00 0.00 C ATOM 303 O GLU A 21 0.526 -4.585 -10.522 1.00 0.00 O ATOM 304 CB GLU A 21 2.921 -6.186 -9.699 1.00 0.00 C ATOM 305 CG GLU A 21 3.887 -7.162 -8.979 1.00 0.00 C ATOM 306 CD GLU A 21 4.893 -7.821 -9.925 1.00 0.00 C ATOM 307 OE1 GLU A 21 4.524 -8.786 -10.630 1.00 0.00 O ATOM 308 OE2 GLU A 21 6.059 -7.372 -9.968 1.00 0.00 O ATOM 0 H GLU A 21 1.133 -6.998 -8.267 1.00 0.00 H new ATOM 0 HA GLU A 21 2.816 -4.622 -8.191 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.209 -6.774 -10.278 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.499 -5.595 -10.410 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.428 -6.621 -8.203 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.305 -7.937 -8.480 1.00 0.00 H new ATOM 315 N CYS A 22 1.363 -2.913 -9.232 1.00 0.00 N ATOM 316 CA CYS A 22 0.314 -1.906 -9.537 1.00 0.00 C ATOM 317 C CYS A 22 0.918 -0.619 -10.179 1.00 0.00 C ATOM 318 O CYS A 22 1.924 -0.130 -9.649 1.00 0.00 O ATOM 319 CB CYS A 22 -0.404 -1.551 -8.218 1.00 0.00 C ATOM 320 SG CYS A 22 -1.912 -0.650 -8.577 1.00 0.00 S ATOM 0 H CYS A 22 2.150 -2.539 -8.701 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.386 -2.326 -10.259 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.635 -2.460 -7.662 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.250 -0.949 -7.587 1.00 0.00 H new ATOM 325 N PRO A 23 0.347 -0.004 -11.260 1.00 0.00 N ATOM 326 CA PRO A 23 0.922 1.211 -11.896 1.00 0.00 C ATOM 327 C PRO A 23 0.846 2.513 -11.017 1.00 0.00 C ATOM 328 O PRO A 23 -0.032 2.586 -10.147 1.00 0.00 O ATOM 329 CB PRO A 23 0.114 1.317 -13.204 1.00 0.00 C ATOM 330 CG PRO A 23 -1.227 0.646 -12.916 1.00 0.00 C ATOM 331 CD PRO A 23 -0.882 -0.474 -11.935 1.00 0.00 C ATOM 0 HA PRO A 23 1.997 1.122 -12.050 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.024 2.358 -13.496 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.632 0.821 -14.025 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.939 1.349 -12.484 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.679 0.253 -13.826 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.689 -0.640 -11.221 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.715 -1.419 -12.453 1.00 0.00 H new ATOM 339 N PRO A 24 1.721 3.551 -11.202 1.00 0.00 N ATOM 340 CA PRO A 24 1.765 4.737 -10.308 1.00 0.00 C ATOM 341 C PRO A 24 0.493 5.629 -10.354 1.00 0.00 C ATOM 342 O PRO A 24 -0.017 5.954 -11.432 1.00 0.00 O ATOM 343 CB PRO A 24 3.029 5.492 -10.754 1.00 0.00 C ATOM 344 CG PRO A 24 3.539 4.857 -12.048 1.00 0.00 C ATOM 345 CD PRO A 24 2.814 3.523 -12.192 1.00 0.00 C ATOM 0 HA PRO A 24 1.795 4.434 -9.261 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.805 6.547 -10.912 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.794 5.441 -9.979 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.337 5.503 -12.903 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.618 4.709 -12.008 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.424 3.397 -13.202 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.490 2.688 -12.005 1.00 0.00 H new ATOM 353 N GLY A 25 -0.010 5.981 -9.159 1.00 0.00 N ATOM 354 CA GLY A 25 -1.321 6.652 -9.009 1.00 0.00 C ATOM 355 C GLY A 25 -2.459 5.732 -8.514 1.00 0.00 C ATOM 356 O GLY A 25 -3.114 6.049 -7.517 1.00 0.00 O ATOM 0 H GLY A 25 0.471 5.813 -8.276 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.212 7.482 -8.311 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.608 7.079 -9.970 1.00 0.00 H new ATOM 360 N GLN A 26 -2.694 4.610 -9.221 1.00 0.00 N ATOM 361 CA GLN A 26 -3.809 3.663 -8.934 1.00 0.00 C ATOM 362 C GLN A 26 -3.759 2.837 -7.605 1.00 0.00 C ATOM 363 O GLN A 26 -4.757 2.174 -7.311 1.00 0.00 O ATOM 364 CB GLN A 26 -3.920 2.697 -10.153 1.00 0.00 C ATOM 365 CG GLN A 26 -4.311 3.325 -11.515 1.00 0.00 C ATOM 366 CD GLN A 26 -5.735 3.909 -11.569 1.00 0.00 C ATOM 367 OE1 GLN A 26 -5.983 5.036 -11.143 1.00 0.00 O ATOM 368 NE2 GLN A 26 -6.697 3.168 -12.092 1.00 0.00 N ATOM 0 H GLN A 26 -2.117 4.326 -10.013 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.684 4.295 -8.779 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.961 2.194 -10.275 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.654 1.929 -9.911 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.599 4.116 -11.753 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.215 2.566 -12.291 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.487 2.234 -12.444 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.649 3.530 -12.143 1.00 0.00 H new ATOM 377 N CYS A 27 -2.684 2.877 -6.785 1.00 0.00 N ATOM 378 CA CYS A 27 -2.666 2.204 -5.459 1.00 0.00 C ATOM 379 C CYS A 27 -3.445 3.040 -4.405 1.00 0.00 C ATOM 380 O CYS A 27 -3.035 4.144 -4.026 1.00 0.00 O ATOM 381 CB CYS A 27 -1.217 1.952 -5.013 1.00 0.00 C ATOM 382 SG CYS A 27 -1.230 1.058 -3.446 1.00 0.00 S ATOM 0 H CYS A 27 -1.819 3.366 -7.014 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.167 1.240 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.685 1.376 -5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.688 2.898 -4.902 1.00 0.00 H new ATOM 387 N ARG A 28 -4.587 2.483 -3.974 1.00 0.00 N ATOM 388 CA ARG A 28 -5.568 3.176 -3.101 1.00 0.00 C ATOM 389 C ARG A 28 -5.568 2.533 -1.690 1.00 0.00 C ATOM 390 O ARG A 28 -5.468 1.310 -1.552 1.00 0.00 O ATOM 391 CB ARG A 28 -6.978 3.066 -3.741 1.00 0.00 C ATOM 392 CG ARG A 28 -7.185 3.688 -5.140 1.00 0.00 C ATOM 393 CD ARG A 28 -6.806 5.175 -5.273 1.00 0.00 C ATOM 394 NE ARG A 28 -6.967 5.605 -6.679 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.456 6.739 -7.198 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.780 7.643 -6.490 1.00 0.00 N ATOM 397 NH2 ARG A 28 -6.636 6.970 -8.484 1.00 0.00 N ATOM 0 H ARG A 28 -4.865 1.533 -4.219 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.295 4.227 -3.001 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.236 2.009 -3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.692 3.529 -3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.600 3.117 -5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.233 3.573 -5.417 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.437 5.781 -4.622 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.776 5.328 -4.951 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.503 5.000 -7.301 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.623 7.497 -5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.419 8.481 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.150 6.299 -9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.262 7.819 -8.907 1.00 0.00 H new ATOM 411 N PHE A 29 -5.676 3.377 -0.648 1.00 0.00 N ATOM 412 CA PHE A 29 -5.434 2.960 0.760 1.00 0.00 C ATOM 413 C PHE A 29 -6.751 3.164 1.582 1.00 0.00 C ATOM 414 O PHE A 29 -6.948 4.267 2.105 1.00 0.00 O ATOM 415 CB PHE A 29 -4.221 3.757 1.336 1.00 0.00 C ATOM 416 CG PHE A 29 -2.827 3.279 0.872 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.368 3.552 -0.423 1.00 0.00 C ATOM 418 CD2 PHE A 29 -2.010 2.547 1.742 1.00 0.00 C ATOM 419 CE1 PHE A 29 -1.138 3.063 -0.852 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.774 2.068 1.315 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.346 2.318 0.016 1.00 0.00 C ATOM 0 H PHE A 29 -5.931 4.360 -0.748 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.174 1.903 0.820 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.335 4.806 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.259 3.706 2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.973 4.146 -1.093 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.341 2.352 2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.798 3.262 -1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.149 1.504 1.991 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.605 1.932 -0.321 1.00 0.00 H new ATOM 431 N PRO A 30 -7.665 2.157 1.750 1.00 0.00 N ATOM 432 CA PRO A 30 -8.896 2.306 2.572 1.00 0.00 C ATOM 433 C PRO A 30 -8.642 2.171 4.107 1.00 0.00 C ATOM 434 O PRO A 30 -7.692 1.520 4.557 1.00 0.00 O ATOM 435 CB PRO A 30 -9.797 1.194 2.000 1.00 0.00 C ATOM 436 CG PRO A 30 -8.836 0.100 1.542 1.00 0.00 C ATOM 437 CD PRO A 30 -7.618 0.867 1.032 1.00 0.00 C ATOM 0 HA PRO A 30 -9.340 3.300 2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.489 0.820 2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.399 1.563 1.170 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.572 -0.568 2.362 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.277 -0.516 0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.694 0.329 1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.664 1.012 -0.047 1.00 0.00 H new ATOM 445 N ARG A 31 -9.522 2.811 4.894 1.00 0.00 N ATOM 446 CA ARG A 31 -9.324 3.008 6.356 1.00 0.00 C ATOM 447 C ARG A 31 -9.679 1.749 7.215 1.00 0.00 C ATOM 448 O ARG A 31 -10.310 0.790 6.753 1.00 0.00 O ATOM 449 CB ARG A 31 -10.164 4.250 6.790 1.00 0.00 C ATOM 450 CG ARG A 31 -9.671 5.610 6.241 1.00 0.00 C ATOM 451 CD ARG A 31 -10.522 6.796 6.729 1.00 0.00 C ATOM 452 NE ARG A 31 -10.018 8.074 6.168 1.00 0.00 N ATOM 453 CZ ARG A 31 -10.572 9.279 6.401 1.00 0.00 C ATOM 454 NH1 ARG A 31 -11.643 9.470 7.170 1.00 0.00 N ATOM 455 NH2 ARG A 31 -10.021 10.336 5.833 1.00 0.00 N ATOM 0 H ARG A 31 -10.393 3.210 4.544 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.263 3.175 6.540 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.195 4.100 6.469 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.173 4.299 7.879 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.635 5.764 6.543 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.685 5.583 5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.561 6.649 6.434 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.503 6.839 7.818 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.196 8.037 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.093 8.675 7.624 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.013 10.411 7.305 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.200 10.225 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.416 11.263 5.989 1.00 0.00 H new ATOM 469 N GLY A 32 -9.243 1.777 8.491 1.00 0.00 N ATOM 470 CA GLY A 32 -9.668 0.794 9.514 1.00 0.00 C ATOM 471 C GLY A 32 -8.992 -0.581 9.375 1.00 0.00 C ATOM 472 O GLY A 32 -7.767 -0.688 9.492 1.00 0.00 O ATOM 0 H GLY A 32 -8.590 2.477 8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.451 1.197 10.503 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.749 0.665 9.453 1.00 0.00 H new ATOM 476 N ASP A 33 -9.810 -1.612 9.109 1.00 0.00 N ATOM 477 CA ASP A 33 -9.321 -2.974 8.776 1.00 0.00 C ATOM 478 C ASP A 33 -9.685 -3.305 7.294 1.00 0.00 C ATOM 479 O ASP A 33 -10.457 -4.226 7.009 1.00 0.00 O ATOM 480 CB ASP A 33 -9.920 -3.974 9.802 1.00 0.00 C ATOM 481 CG ASP A 33 -9.308 -3.916 11.211 1.00 0.00 C ATOM 482 OD1 ASP A 33 -8.243 -4.532 11.434 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.889 -3.248 12.095 1.00 0.00 O ATOM 0 H ASP A 33 -10.827 -1.533 9.117 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.236 -3.044 8.849 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.991 -3.789 9.881 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.799 -4.985 9.413 1.00 0.00 H new ATOM 488 N ALA A 34 -9.083 -2.552 6.349 1.00 0.00 N ATOM 489 CA ALA A 34 -9.221 -2.789 4.894 1.00 0.00 C ATOM 490 C ALA A 34 -7.831 -2.587 4.236 1.00 0.00 C ATOM 491 O ALA A 34 -7.149 -1.575 4.445 1.00 0.00 O ATOM 492 CB ALA A 34 -10.272 -1.838 4.302 1.00 0.00 C ATOM 0 H ALA A 34 -8.484 -1.758 6.574 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.562 -3.806 4.700 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.366 -2.020 3.231 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.233 -2.012 4.785 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.964 -0.806 4.468 1.00 0.00 H new ATOM 498 N ASP A 35 -7.429 -3.584 3.436 1.00 0.00 N ATOM 499 CA ASP A 35 -6.056 -3.672 2.864 1.00 0.00 C ATOM 500 C ASP A 35 -5.877 -2.794 1.574 1.00 0.00 C ATOM 501 O ASP A 35 -6.841 -2.674 0.807 1.00 0.00 O ATOM 502 CB ASP A 35 -5.697 -5.147 2.528 1.00 0.00 C ATOM 503 CG ASP A 35 -5.479 -6.058 3.746 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.337 -6.127 4.252 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.449 -6.705 4.198 1.00 0.00 O ATOM 0 H ASP A 35 -8.036 -4.356 3.161 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.382 -3.285 3.628 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.495 -5.569 1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.792 -5.155 1.921 1.00 0.00 H new ATOM 510 N PRO A 36 -4.672 -2.217 1.257 1.00 0.00 N ATOM 511 CA PRO A 36 -4.433 -1.440 0.009 1.00 0.00 C ATOM 512 C PRO A 36 -4.689 -2.214 -1.318 1.00 0.00 C ATOM 513 O PRO A 36 -4.067 -3.250 -1.572 1.00 0.00 O ATOM 514 CB PRO A 36 -2.965 -0.991 0.137 1.00 0.00 C ATOM 515 CG PRO A 36 -2.664 -1.024 1.633 1.00 0.00 C ATOM 516 CD PRO A 36 -3.524 -2.157 2.185 1.00 0.00 C ATOM 0 HA PRO A 36 -5.144 -0.617 -0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.300 -1.657 -0.413 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.822 0.010 -0.271 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.605 -1.206 1.818 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.912 -0.074 2.106 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.977 -3.100 2.206 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.846 -1.953 3.206 1.00 0.00 H new ATOM 524 N TYR A 37 -5.632 -1.709 -2.131 1.00 0.00 N ATOM 525 CA TYR A 37 -6.066 -2.376 -3.388 1.00 0.00 C ATOM 526 C TYR A 37 -5.491 -1.639 -4.628 1.00 0.00 C ATOM 527 O TYR A 37 -5.449 -0.404 -4.677 1.00 0.00 O ATOM 528 CB TYR A 37 -7.619 -2.504 -3.438 1.00 0.00 C ATOM 529 CG TYR A 37 -8.460 -1.210 -3.509 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.785 -0.641 -4.746 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.885 -0.585 -2.334 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.519 0.540 -4.803 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.621 0.595 -2.390 1.00 0.00 C ATOM 534 CZ TYR A 37 -9.945 1.154 -3.626 1.00 0.00 C ATOM 535 OH TYR A 37 -10.640 2.335 -3.682 1.00 0.00 O ATOM 0 H TYR A 37 -6.118 -0.832 -1.944 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.664 -3.389 -3.405 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.874 -3.114 -4.304 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.935 -3.058 -2.554 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.465 -1.120 -5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.641 -1.020 -1.376 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.759 0.981 -5.759 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.941 1.077 -1.478 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.863 2.627 -2.773 1.00 0.00 H new ATOM 545 N CYS A 38 -5.125 -2.420 -5.659 1.00 0.00 N ATOM 546 CA CYS A 38 -4.777 -1.867 -6.989 1.00 0.00 C ATOM 547 C CYS A 38 -6.072 -1.617 -7.810 1.00 0.00 C ATOM 548 O CYS A 38 -6.856 -2.539 -8.064 1.00 0.00 O ATOM 549 CB CYS A 38 -3.833 -2.835 -7.722 1.00 0.00 C ATOM 550 SG CYS A 38 -3.220 -2.017 -9.199 1.00 0.00 S ATOM 0 H CYS A 38 -5.061 -3.436 -5.602 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.262 -0.914 -6.867 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.004 -3.120 -7.074 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.360 -3.752 -7.987 1.00 0.00 H new ATOM 555 N GLU A 39 -6.282 -0.351 -8.206 1.00 0.00 N ATOM 556 CA GLU A 39 -7.508 0.087 -8.920 1.00 0.00 C ATOM 557 C GLU A 39 -7.392 -0.198 -10.438 1.00 0.00 C ATOM 558 O GLU A 39 -6.380 0.180 -11.074 1.00 0.00 O ATOM 559 CB GLU A 39 -7.737 1.587 -8.596 1.00 0.00 C ATOM 560 CG GLU A 39 -9.087 2.164 -9.067 1.00 0.00 C ATOM 561 CD GLU A 39 -9.254 3.632 -8.669 1.00 0.00 C ATOM 562 OE1 GLU A 39 -8.720 4.515 -9.376 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.912 3.910 -7.642 1.00 0.00 O ATOM 564 OXT GLU A 39 -8.330 -0.807 -10.999 1.00 0.00 O ATOM 0 H GLU A 39 -5.613 0.401 -8.044 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.378 -0.477 -8.584 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.658 1.725 -7.518 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.934 2.167 -9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.162 2.071 -10.150 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.901 1.578 -8.640 1.00 0.00 H new TER 571 GLU A 39