USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 349 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 Set 1.1: A 1 TYR OH : rot -152:sc= 1.5 USER MOD Set 1.2: A 35 THR OG1 : rot -58:sc= 1.1 USER MOD Single : A 1 TYR N :NH3+ 149:sc= 0.108 (180deg=-0.038) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.0425 K(o=-0.043,f=-1.4!) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= -0.565 (180deg=-2.85!) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.668 F(o=-1.4,f=-0.67) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0413 K(o=-0.041,f=-1.4) USER MOD Single : A 38 THR OG1 : rot -64:sc= 0.111 USER MOD Single : A 43 ASN :FLIP amide:sc= -0.466 F(o=-1.2!,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 66 N TYR A 1 1.443 7.225 -6.129 1.00 0.00 N ATOM 67 CA TYR A 1 1.357 6.641 -4.796 1.00 0.00 C ATOM 68 C TYR A 1 2.739 6.242 -4.286 1.00 0.00 C ATOM 69 O TYR A 1 2.915 5.168 -3.713 1.00 0.00 O ATOM 70 CB TYR A 1 0.434 5.421 -4.809 1.00 0.00 C ATOM 71 CG TYR A 1 -1.007 5.756 -5.118 1.00 0.00 C ATOM 72 CD1 TYR A 1 -1.755 6.552 -4.259 1.00 0.00 C ATOM 73 CD2 TYR A 1 -1.621 5.277 -6.269 1.00 0.00 C ATOM 74 CE1 TYR A 1 -3.073 6.860 -4.537 1.00 0.00 C ATOM 75 CE2 TYR A 1 -2.938 5.581 -6.555 1.00 0.00 C ATOM 76 CZ TYR A 1 -3.660 6.372 -5.686 1.00 0.00 C ATOM 77 OH TYR A 1 -4.972 6.678 -5.967 1.00 0.00 O ATOM 0 H1 TYR A 1 0.573 7.012 -6.658 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.557 8.256 -6.050 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.260 6.824 -6.632 1.00 0.00 H new ATOM 0 HA TYR A 1 0.944 7.393 -4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.799 4.708 -5.548 1.00 0.00 H new ATOM 0 HB3 TYR A 1 0.484 4.928 -3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.298 6.936 -3.359 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -1.059 4.657 -6.951 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -3.641 7.479 -3.858 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -3.400 5.201 -7.454 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.367 5.961 -6.506 1.00 0.00 H new ATOM 87 N GLY A 2 3.717 7.117 -4.500 1.00 0.00 N ATOM 88 CA GLY A 2 5.071 6.840 -4.056 1.00 0.00 C ATOM 89 C GLY A 2 5.441 7.612 -2.806 1.00 0.00 C ATOM 90 O GLY A 2 6.050 7.065 -1.887 1.00 0.00 O ATOM 0 H GLY A 2 3.596 8.013 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.176 5.772 -3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.770 7.090 -4.854 1.00 0.00 H new ATOM 94 N ALA A 3 5.074 8.889 -2.771 1.00 0.00 N ATOM 95 CA ALA A 3 5.372 9.739 -1.624 1.00 0.00 C ATOM 96 C ALA A 3 4.893 9.096 -0.327 1.00 0.00 C ATOM 97 O ALA A 3 5.402 9.400 0.752 1.00 0.00 O ATOM 98 CB ALA A 3 4.735 11.109 -1.803 1.00 0.00 C ATOM 0 H ALA A 3 4.570 9.358 -3.524 1.00 0.00 H new ATOM 0 HA ALA A 3 6.454 9.859 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.966 11.733 -0.940 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.128 11.578 -2.705 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.654 10.999 -1.893 1.00 0.00 H new ATOM 104 N TRP A 4 3.912 8.208 -0.439 1.00 0.00 N ATOM 105 CA TRP A 4 3.364 7.523 0.726 1.00 0.00 C ATOM 106 C TRP A 4 4.426 6.659 1.399 1.00 0.00 C ATOM 107 O TRP A 4 5.494 6.423 0.836 1.00 0.00 O ATOM 108 CB TRP A 4 2.168 6.660 0.321 1.00 0.00 C ATOM 109 CG TRP A 4 0.994 7.459 -0.158 1.00 0.00 C ATOM 110 CD1 TRP A 4 1.013 8.739 -0.633 1.00 0.00 C ATOM 111 CD2 TRP A 4 -0.371 7.032 -0.205 1.00 0.00 C ATOM 112 NE1 TRP A 4 -0.258 9.133 -0.974 1.00 0.00 N ATOM 113 CE2 TRP A 4 -1.126 8.104 -0.722 1.00 0.00 C ATOM 114 CE3 TRP A 4 -1.030 5.847 0.136 1.00 0.00 C ATOM 115 CZ2 TRP A 4 -2.504 8.024 -0.902 1.00 0.00 C ATOM 116 CZ3 TRP A 4 -2.398 5.770 -0.044 1.00 0.00 C ATOM 117 CH2 TRP A 4 -3.123 6.853 -0.560 1.00 0.00 C ATOM 0 H TRP A 4 3.480 7.945 -1.325 1.00 0.00 H new ATOM 0 HA TRP A 4 3.032 8.279 1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.476 5.972 -0.466 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.862 6.053 1.173 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.897 9.352 -0.727 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -0.514 10.045 -1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.480 5.007 0.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.065 8.858 -1.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.917 4.860 0.217 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.191 6.761 -0.690 1.00 0.00 H new ATOM 128 N ALA A 5 4.124 6.191 2.605 1.00 0.00 N ATOM 129 CA ALA A 5 5.052 5.351 3.353 1.00 0.00 C ATOM 130 C ALA A 5 4.509 3.934 3.504 1.00 0.00 C ATOM 131 O ALA A 5 3.299 3.727 3.580 1.00 0.00 O ATOM 132 CB ALA A 5 5.331 5.960 4.719 1.00 0.00 C ATOM 0 H ALA A 5 3.244 6.379 3.085 1.00 0.00 H new ATOM 0 HA ALA A 5 5.986 5.297 2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.025 5.323 5.267 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.769 6.950 4.593 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.399 6.044 5.277 1.00 0.00 H new ATOM 138 N ALA A 6 5.414 2.961 3.547 1.00 0.00 N ATOM 139 CA ALA A 6 5.026 1.563 3.690 1.00 0.00 C ATOM 140 C ALA A 6 3.789 1.425 4.572 1.00 0.00 C ATOM 141 O ALA A 6 2.777 0.864 4.152 1.00 0.00 O ATOM 142 CB ALA A 6 6.178 0.752 4.263 1.00 0.00 C ATOM 0 H ALA A 6 6.420 3.115 3.485 1.00 0.00 H new ATOM 0 HA ALA A 6 4.780 1.176 2.701 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.874 -0.290 4.364 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.036 0.816 3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.450 1.148 5.242 1.00 0.00 H new ATOM 148 N GLN A 7 3.879 1.938 5.794 1.00 0.00 N ATOM 149 CA GLN A 7 2.767 1.870 6.735 1.00 0.00 C ATOM 150 C GLN A 7 1.473 2.350 6.084 1.00 0.00 C ATOM 151 O GLN A 7 0.479 1.626 6.053 1.00 0.00 O ATOM 152 CB GLN A 7 3.069 2.710 7.977 1.00 0.00 C ATOM 153 CG GLN A 7 2.069 2.510 9.104 1.00 0.00 C ATOM 154 CD GLN A 7 2.430 3.294 10.350 1.00 0.00 C ATOM 155 OE1 GLN A 7 2.804 2.719 11.373 1.00 0.00 O ATOM 156 NE2 GLN A 7 2.321 4.616 10.272 1.00 0.00 N ATOM 0 H GLN A 7 4.710 2.405 6.156 1.00 0.00 H new ATOM 0 HA GLN A 7 2.639 0.829 7.032 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.067 2.462 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.084 3.764 7.698 1.00 0.00 H new ATOM 0 HG2 GLN A 7 1.078 2.812 8.764 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.012 1.450 9.350 1.00 0.00 H new ATOM 0 HE21 GLN A 7 2.007 5.052 9.405 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.551 5.195 11.079 1.00 0.00 H new ATOM 165 N GLU A 8 1.496 3.574 5.567 1.00 0.00 N ATOM 166 CA GLU A 8 0.324 4.150 4.919 1.00 0.00 C ATOM 167 C GLU A 8 -0.238 3.199 3.866 1.00 0.00 C ATOM 168 O GLU A 8 -1.369 2.724 3.982 1.00 0.00 O ATOM 169 CB GLU A 8 0.678 5.491 4.273 1.00 0.00 C ATOM 170 CG GLU A 8 1.237 6.510 5.252 1.00 0.00 C ATOM 171 CD GLU A 8 1.546 7.842 4.596 1.00 0.00 C ATOM 172 OE1 GLU A 8 2.076 7.836 3.465 1.00 0.00 O ATOM 173 OE2 GLU A 8 1.259 8.889 5.213 1.00 0.00 O ATOM 0 H GLU A 8 2.312 4.185 5.584 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.438 4.312 5.682 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.408 5.322 3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.214 5.904 3.801 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.520 6.664 6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.146 6.113 5.705 1.00 0.00 H new ATOM 180 N LEU A 9 0.558 2.926 2.839 1.00 0.00 N ATOM 181 CA LEU A 9 0.142 2.031 1.764 1.00 0.00 C ATOM 182 C LEU A 9 -0.431 0.734 2.327 1.00 0.00 C ATOM 183 O LEU A 9 -1.583 0.390 2.065 1.00 0.00 O ATOM 184 CB LEU A 9 1.324 1.723 0.844 1.00 0.00 C ATOM 185 CG LEU A 9 1.933 2.919 0.110 1.00 0.00 C ATOM 186 CD1 LEU A 9 3.227 2.518 -0.580 1.00 0.00 C ATOM 187 CD2 LEU A 9 0.943 3.487 -0.897 1.00 0.00 C ATOM 0 H LEU A 9 1.496 3.311 2.727 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.637 2.531 1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.106 1.249 1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.000 0.993 0.102 1.00 0.00 H new ATOM 0 HG LEU A 9 2.160 3.694 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.646 3.381 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.939 2.159 0.163 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.025 1.726 -1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.393 4.337 -1.410 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.684 2.719 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.042 3.812 -0.377 1.00 0.00 H new ATOM 199 N GLN A 10 0.380 0.022 3.101 1.00 0.00 N ATOM 200 CA GLN A 10 -0.048 -1.236 3.702 1.00 0.00 C ATOM 201 C GLN A 10 -1.420 -1.091 4.351 1.00 0.00 C ATOM 202 O GLN A 10 -2.329 -1.878 4.087 1.00 0.00 O ATOM 203 CB GLN A 10 0.973 -1.703 4.740 1.00 0.00 C ATOM 204 CG GLN A 10 2.217 -2.332 4.131 1.00 0.00 C ATOM 205 CD GLN A 10 2.965 -3.214 5.111 1.00 0.00 C ATOM 206 OE1 GLN A 10 2.561 -3.361 6.265 1.00 0.00 O ATOM 207 NE2 GLN A 10 4.063 -3.806 4.656 1.00 0.00 N ATOM 0 H GLN A 10 1.337 0.294 3.327 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.118 -1.982 2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 10 1.270 -0.852 5.354 1.00 0.00 H new ATOM 0 HB3 GLN A 10 0.499 -2.426 5.404 1.00 0.00 H new ATOM 0 HG2 GLN A 10 1.932 -2.923 3.261 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.882 -1.544 3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.361 -3.656 3.692 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.608 -4.411 5.270 1.00 0.00 H new ATOM 216 N ALA A 11 -1.563 -0.080 5.201 1.00 0.00 N ATOM 217 CA ALA A 11 -2.825 0.170 5.886 1.00 0.00 C ATOM 218 C ALA A 11 -3.997 0.126 4.911 1.00 0.00 C ATOM 219 O ALA A 11 -4.911 -0.685 5.059 1.00 0.00 O ATOM 220 CB ALA A 11 -2.781 1.512 6.602 1.00 0.00 C ATOM 0 H ALA A 11 -0.820 0.580 5.432 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.971 -0.618 6.625 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.730 1.685 7.109 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.974 1.507 7.335 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.607 2.306 5.876 1.00 0.00 H new ATOM 226 N LYS A 12 -3.965 1.005 3.915 1.00 0.00 N ATOM 227 CA LYS A 12 -5.024 1.068 2.915 1.00 0.00 C ATOM 228 C LYS A 12 -5.263 -0.303 2.289 1.00 0.00 C ATOM 229 O LYS A 12 -6.394 -0.789 2.248 1.00 0.00 O ATOM 230 CB LYS A 12 -4.666 2.082 1.826 1.00 0.00 C ATOM 231 CG LYS A 12 -4.748 3.526 2.289 1.00 0.00 C ATOM 232 CD LYS A 12 -6.188 3.967 2.487 1.00 0.00 C ATOM 233 CE LYS A 12 -6.852 4.314 1.163 1.00 0.00 C ATOM 234 NZ LYS A 12 -6.614 5.733 0.778 1.00 0.00 N ATOM 0 H LYS A 12 -3.216 1.684 3.779 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.940 1.386 3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.655 1.880 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.336 1.943 0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.200 3.641 3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.266 4.172 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.749 3.172 2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.217 4.833 3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.470 3.657 0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.924 4.132 1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.492 6.142 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.311 6.273 1.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.872 5.776 0.051 1.00 0.00 H new ATOM 248 N LEU A 13 -4.192 -0.922 1.805 1.00 0.00 N ATOM 249 CA LEU A 13 -4.286 -2.238 1.183 1.00 0.00 C ATOM 250 C LEU A 13 -5.069 -3.204 2.066 1.00 0.00 C ATOM 251 O LEU A 13 -6.153 -3.657 1.699 1.00 0.00 O ATOM 252 CB LEU A 13 -2.887 -2.796 0.912 1.00 0.00 C ATOM 253 CG LEU A 13 -2.044 -2.029 -0.106 1.00 0.00 C ATOM 254 CD1 LEU A 13 -0.746 -2.769 -0.390 1.00 0.00 C ATOM 255 CD2 LEU A 13 -2.828 -1.809 -1.391 1.00 0.00 C ATOM 0 H LEU A 13 -3.249 -0.534 1.831 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.817 -2.129 0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.341 -2.828 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.989 -3.825 0.568 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.797 -1.055 0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.159 -2.208 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.177 -2.873 0.534 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.971 -3.757 -0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.212 -1.261 -2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.106 -2.773 -1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.729 -1.235 -1.174 1.00 0.00 H new ATOM 267 N ALA A 14 -4.514 -3.513 3.234 1.00 0.00 N ATOM 268 CA ALA A 14 -5.162 -4.421 4.172 1.00 0.00 C ATOM 269 C ALA A 14 -6.563 -3.935 4.527 1.00 0.00 C ATOM 270 O ALA A 14 -7.423 -4.724 4.916 1.00 0.00 O ATOM 271 CB ALA A 14 -4.319 -4.571 5.429 1.00 0.00 C ATOM 0 H ALA A 14 -3.617 -3.147 3.553 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.255 -5.395 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.815 -5.252 6.121 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.340 -4.971 5.165 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.197 -3.597 5.903 1.00 0.00 H new ATOM 277 N GLU A 15 -6.785 -2.631 4.390 1.00 0.00 N ATOM 278 CA GLU A 15 -8.082 -2.041 4.699 1.00 0.00 C ATOM 279 C GLU A 15 -9.117 -2.421 3.644 1.00 0.00 C ATOM 280 O GLU A 15 -10.202 -2.904 3.971 1.00 0.00 O ATOM 281 CB GLU A 15 -7.966 -0.518 4.789 1.00 0.00 C ATOM 282 CG GLU A 15 -9.189 0.151 5.393 1.00 0.00 C ATOM 283 CD GLU A 15 -9.436 -0.270 6.829 1.00 0.00 C ATOM 284 OE1 GLU A 15 -9.883 -1.417 7.042 1.00 0.00 O ATOM 285 OE2 GLU A 15 -9.182 0.546 7.739 1.00 0.00 O ATOM 0 H GLU A 15 -6.084 -1.964 4.067 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.410 -2.431 5.663 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.091 -0.263 5.387 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.798 -0.115 3.790 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.064 1.233 5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.065 -0.091 4.792 1.00 0.00 H new ATOM 292 N ILE A 16 -8.774 -2.199 2.380 1.00 0.00 N ATOM 293 CA ILE A 16 -9.673 -2.519 1.278 1.00 0.00 C ATOM 294 C ILE A 16 -9.771 -4.026 1.068 1.00 0.00 C ATOM 295 O ILE A 16 -10.471 -4.494 0.171 1.00 0.00 O ATOM 296 CB ILE A 16 -9.212 -1.858 -0.034 1.00 0.00 C ATOM 297 CG1 ILE A 16 -7.761 -2.236 -0.339 1.00 0.00 C ATOM 298 CG2 ILE A 16 -9.364 -0.346 0.052 1.00 0.00 C ATOM 299 CD1 ILE A 16 -7.310 -1.834 -1.726 1.00 0.00 C ATOM 0 H ILE A 16 -7.881 -1.799 2.093 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.654 -2.128 1.547 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.841 -2.221 -0.847 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.109 -1.765 0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.643 -3.314 -0.226 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -9.034 0.107 -0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.410 -0.095 0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.757 0.035 0.873 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.272 -2.133 -1.872 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.938 -2.326 -2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.395 -0.753 -1.837 1.00 0.00 H new ATOM 311 N GLY A 17 -9.065 -4.782 1.903 1.00 0.00 N ATOM 312 CA GLY A 17 -9.087 -6.229 1.794 1.00 0.00 C ATOM 313 C GLY A 17 -8.100 -6.747 0.767 1.00 0.00 C ATOM 314 O GLY A 17 -8.354 -7.754 0.106 1.00 0.00 O ATOM 0 H GLY A 17 -8.478 -4.418 2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.859 -6.667 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.092 -6.555 1.525 1.00 0.00 H new ATOM 318 N ALA A 18 -6.972 -6.058 0.631 1.00 0.00 N ATOM 319 CA ALA A 18 -5.944 -6.455 -0.323 1.00 0.00 C ATOM 320 C ALA A 18 -4.702 -6.974 0.394 1.00 0.00 C ATOM 321 O ALA A 18 -4.354 -6.527 1.486 1.00 0.00 O ATOM 322 CB ALA A 18 -5.584 -5.287 -1.228 1.00 0.00 C ATOM 0 H ALA A 18 -6.747 -5.222 1.170 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.343 -7.264 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.815 -5.598 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.470 -4.963 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.208 -4.461 -0.624 1.00 0.00 H new ATOM 328 N PRO A 19 -4.017 -7.941 -0.234 1.00 0.00 N ATOM 329 CA PRO A 19 -2.802 -8.542 0.326 1.00 0.00 C ATOM 330 C PRO A 19 -1.625 -7.574 0.329 1.00 0.00 C ATOM 331 O PRO A 19 -1.345 -6.919 -0.676 1.00 0.00 O ATOM 332 CB PRO A 19 -2.524 -9.720 -0.612 1.00 0.00 C ATOM 333 CG PRO A 19 -3.162 -9.335 -1.902 1.00 0.00 C ATOM 334 CD PRO A 19 -4.374 -8.522 -1.539 1.00 0.00 C ATOM 0 HA PRO A 19 -2.934 -8.832 1.369 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.453 -9.885 -0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.947 -10.646 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.475 -8.757 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.442 -10.217 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -4.577 -7.750 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.268 -9.142 -1.472 1.00 0.00 H new ATOM 342 N ILE A 20 -0.938 -7.488 1.463 1.00 0.00 N ATOM 343 CA ILE A 20 0.211 -6.601 1.594 1.00 0.00 C ATOM 344 C ILE A 20 1.495 -7.292 1.147 1.00 0.00 C ATOM 345 O ILE A 20 2.531 -7.181 1.802 1.00 0.00 O ATOM 346 CB ILE A 20 0.383 -6.113 3.045 1.00 0.00 C ATOM 347 CG1 ILE A 20 0.535 -7.305 3.992 1.00 0.00 C ATOM 348 CG2 ILE A 20 -0.801 -5.250 3.457 1.00 0.00 C ATOM 349 CD1 ILE A 20 1.060 -6.927 5.359 1.00 0.00 C ATOM 0 H ILE A 20 -1.157 -8.022 2.304 1.00 0.00 H new ATOM 0 HA ILE A 20 0.021 -5.743 0.950 1.00 0.00 H new ATOM 0 HB ILE A 20 1.287 -5.508 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.432 -7.794 4.106 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.209 -8.033 3.541 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.665 -4.913 4.485 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.868 -4.385 2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.719 -5.833 3.385 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.142 -7.821 5.977 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.042 -6.465 5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.375 -6.222 5.830 1.00 0.00 H new ATOM 361 N GLN A 21 1.417 -8.005 0.028 1.00 0.00 N ATOM 362 CA GLN A 21 2.573 -8.714 -0.507 1.00 0.00 C ATOM 363 C GLN A 21 3.264 -7.891 -1.590 1.00 0.00 C ATOM 364 O GLN A 21 2.614 -7.367 -2.493 1.00 0.00 O ATOM 365 CB GLN A 21 2.150 -10.071 -1.073 1.00 0.00 C ATOM 366 CG GLN A 21 3.271 -11.097 -1.096 1.00 0.00 C ATOM 367 CD GLN A 21 2.919 -12.327 -1.910 1.00 0.00 C ATOM 368 OE1 GLN A 21 1.867 -12.383 -2.549 1.00 0.00 O ATOM 369 NE2 GLN A 21 3.799 -13.321 -1.892 1.00 0.00 N ATOM 0 H GLN A 21 0.566 -8.107 -0.525 1.00 0.00 H new ATOM 0 HA GLN A 21 3.278 -8.873 0.309 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.324 -10.461 -0.479 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.776 -9.932 -2.087 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.170 -10.638 -1.508 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.505 -11.397 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.658 -13.232 -1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 21 3.616 -14.174 -2.421 1.00 0.00 H new ATOM 378 N GLY A 22 4.585 -7.783 -1.492 1.00 0.00 N ATOM 379 CA GLY A 22 5.341 -7.022 -2.469 1.00 0.00 C ATOM 380 C GLY A 22 6.104 -5.871 -1.844 1.00 0.00 C ATOM 381 O GLY A 22 5.844 -5.493 -0.703 1.00 0.00 O ATOM 0 H GLY A 22 5.145 -8.209 -0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.041 -7.684 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.661 -6.634 -3.227 1.00 0.00 H new ATOM 385 N ASN A 23 7.051 -5.314 -2.593 1.00 0.00 N ATOM 386 CA ASN A 23 7.856 -4.201 -2.104 1.00 0.00 C ATOM 387 C ASN A 23 7.165 -2.869 -2.377 1.00 0.00 C ATOM 388 O ASN A 23 6.108 -2.824 -3.006 1.00 0.00 O ATOM 389 CB ASN A 23 9.237 -4.216 -2.762 1.00 0.00 C ATOM 390 CG ASN A 23 10.187 -5.190 -2.090 1.00 0.00 C ATOM 391 OD1 ASN A 23 9.760 -6.108 -1.390 1.00 0.00 O ATOM 392 ND2 ASN A 23 11.483 -4.992 -2.301 1.00 0.00 N ATOM 0 H ASN A 23 7.279 -5.615 -3.540 1.00 0.00 H new ATOM 0 HA ASN A 23 7.973 -4.315 -1.026 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.132 -4.482 -3.814 1.00 0.00 H new ATOM 0 HB3 ASN A 23 9.664 -3.214 -2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.170 -5.614 -1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 23 11.792 -4.218 -2.889 1.00 0.00 H new ATOM 399 N ARG A 24 7.770 -1.786 -1.900 1.00 0.00 N ATOM 400 CA ARG A 24 7.213 -0.452 -2.091 1.00 0.00 C ATOM 401 C ARG A 24 6.596 -0.316 -3.480 1.00 0.00 C ATOM 402 O ARG A 24 5.428 0.048 -3.617 1.00 0.00 O ATOM 403 CB ARG A 24 8.297 0.609 -1.897 1.00 0.00 C ATOM 404 CG ARG A 24 7.750 2.020 -1.756 1.00 0.00 C ATOM 405 CD ARG A 24 8.869 3.040 -1.611 1.00 0.00 C ATOM 406 NE ARG A 24 9.324 3.160 -0.229 1.00 0.00 N ATOM 407 CZ ARG A 24 9.987 4.212 0.238 1.00 0.00 C ATOM 408 NH1 ARG A 24 10.270 5.230 -0.563 1.00 0.00 N ATOM 409 NH2 ARG A 24 10.368 4.248 1.508 1.00 0.00 N ATOM 0 H ARG A 24 8.646 -1.806 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 24 6.430 -0.302 -1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.879 0.364 -1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.981 0.577 -2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.144 2.265 -2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.094 2.072 -0.887 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.707 2.751 -2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.522 4.011 -1.964 1.00 0.00 H new ATOM 0 HE ARG A 24 9.122 2.394 0.413 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.978 5.206 -1.540 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.779 6.037 -0.202 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.152 3.467 2.128 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.877 5.057 1.865 1.00 0.00 H new ATOM 423 N GLU A 25 7.388 -0.610 -4.506 1.00 0.00 N ATOM 424 CA GLU A 25 6.919 -0.518 -5.884 1.00 0.00 C ATOM 425 C GLU A 25 5.612 -1.285 -6.065 1.00 0.00 C ATOM 426 O GLU A 25 4.619 -0.734 -6.539 1.00 0.00 O ATOM 427 CB GLU A 25 7.979 -1.061 -6.844 1.00 0.00 C ATOM 428 CG GLU A 25 8.410 -2.484 -6.534 1.00 0.00 C ATOM 429 CD GLU A 25 9.800 -2.799 -7.052 1.00 0.00 C ATOM 430 OE1 GLU A 25 10.716 -1.981 -6.824 1.00 0.00 O ATOM 431 OE2 GLU A 25 9.972 -3.862 -7.684 1.00 0.00 O ATOM 0 H GLU A 25 8.357 -0.914 -4.409 1.00 0.00 H new ATOM 0 HA GLU A 25 6.739 0.533 -6.111 1.00 0.00 H new ATOM 0 HB2 GLU A 25 7.590 -1.022 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 25 8.853 -0.411 -6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 25 8.384 -2.641 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.696 -3.180 -6.974 1.00 0.00 H new ATOM 438 N GLU A 26 5.622 -2.559 -5.686 1.00 0.00 N ATOM 439 CA GLU A 26 4.438 -3.401 -5.809 1.00 0.00 C ATOM 440 C GLU A 26 3.194 -2.666 -5.318 1.00 0.00 C ATOM 441 O GLU A 26 2.239 -2.468 -6.070 1.00 0.00 O ATOM 442 CB GLU A 26 4.624 -4.698 -5.017 1.00 0.00 C ATOM 443 CG GLU A 26 5.563 -5.688 -5.684 1.00 0.00 C ATOM 444 CD GLU A 26 4.997 -6.254 -6.972 1.00 0.00 C ATOM 445 OE1 GLU A 26 5.140 -5.593 -8.022 1.00 0.00 O ATOM 446 OE2 GLU A 26 4.411 -7.355 -6.930 1.00 0.00 O ATOM 0 H GLU A 26 6.436 -3.030 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 26 4.303 -3.643 -6.863 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.008 -4.457 -4.026 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.652 -5.170 -4.876 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.513 -5.197 -5.894 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.773 -6.505 -4.994 1.00 0.00 H new ATOM 453 N LEU A 27 3.213 -2.265 -4.052 1.00 0.00 N ATOM 454 CA LEU A 27 2.087 -1.552 -3.459 1.00 0.00 C ATOM 455 C LEU A 27 1.612 -0.426 -4.373 1.00 0.00 C ATOM 456 O LEU A 27 0.418 -0.292 -4.641 1.00 0.00 O ATOM 457 CB LEU A 27 2.479 -0.984 -2.094 1.00 0.00 C ATOM 458 CG LEU A 27 3.177 -1.953 -1.139 1.00 0.00 C ATOM 459 CD1 LEU A 27 3.568 -1.246 0.149 1.00 0.00 C ATOM 460 CD2 LEU A 27 2.281 -3.148 -0.843 1.00 0.00 C ATOM 0 H LEU A 27 3.995 -2.421 -3.416 1.00 0.00 H new ATOM 0 HA LEU A 27 1.269 -2.260 -3.330 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.134 -0.128 -2.254 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.579 -0.610 -1.606 1.00 0.00 H new ATOM 0 HG LEU A 27 4.086 -2.315 -1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.063 -1.952 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.247 -0.424 -0.079 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.674 -0.854 0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.794 -3.827 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.355 -2.803 -0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.052 -3.670 -1.772 1.00 0.00 H new ATOM 472 N VAL A 28 2.556 0.379 -4.850 1.00 0.00 N ATOM 473 CA VAL A 28 2.235 1.491 -5.737 1.00 0.00 C ATOM 474 C VAL A 28 1.369 1.030 -6.904 1.00 0.00 C ATOM 475 O VAL A 28 0.348 1.644 -7.211 1.00 0.00 O ATOM 476 CB VAL A 28 3.511 2.154 -6.290 1.00 0.00 C ATOM 477 CG1 VAL A 28 3.156 3.327 -7.190 1.00 0.00 C ATOM 478 CG2 VAL A 28 4.415 2.600 -5.150 1.00 0.00 C ATOM 0 H VAL A 28 3.549 0.282 -4.637 1.00 0.00 H new ATOM 0 HA VAL A 28 1.683 2.220 -5.144 1.00 0.00 H new ATOM 0 HB VAL A 28 4.052 1.420 -6.887 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.070 3.783 -7.571 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.551 2.975 -8.025 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.593 4.066 -6.620 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.312 3.066 -5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.885 3.318 -4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.697 1.735 -4.549 1.00 0.00 H new ATOM 488 N GLU A 29 1.785 -0.055 -7.551 1.00 0.00 N ATOM 489 CA GLU A 29 1.046 -0.597 -8.685 1.00 0.00 C ATOM 490 C GLU A 29 -0.350 -1.044 -8.261 1.00 0.00 C ATOM 491 O GLU A 29 -1.303 -0.960 -9.037 1.00 0.00 O ATOM 492 CB GLU A 29 1.805 -1.774 -9.301 1.00 0.00 C ATOM 493 CG GLU A 29 1.322 -2.149 -10.692 1.00 0.00 C ATOM 494 CD GLU A 29 2.411 -2.780 -11.537 1.00 0.00 C ATOM 495 OE1 GLU A 29 2.603 -4.010 -11.436 1.00 0.00 O ATOM 496 OE2 GLU A 29 3.071 -2.044 -12.301 1.00 0.00 O ATOM 0 H GLU A 29 2.629 -0.575 -7.309 1.00 0.00 H new ATOM 0 HA GLU A 29 0.945 0.192 -9.431 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.866 -1.527 -9.348 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.709 -2.640 -8.646 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.485 -2.842 -10.607 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.948 -1.258 -11.195 1.00 0.00 H new ATOM 503 N ARG A 30 -0.463 -1.519 -7.026 1.00 0.00 N ATOM 504 CA ARG A 30 -1.742 -1.982 -6.499 1.00 0.00 C ATOM 505 C ARG A 30 -2.769 -0.854 -6.498 1.00 0.00 C ATOM 506 O ARG A 30 -3.815 -0.951 -7.142 1.00 0.00 O ATOM 507 CB ARG A 30 -1.566 -2.527 -5.080 1.00 0.00 C ATOM 508 CG ARG A 30 -2.812 -3.199 -4.527 1.00 0.00 C ATOM 509 CD ARG A 30 -2.837 -4.684 -4.858 1.00 0.00 C ATOM 510 NE ARG A 30 -3.033 -4.923 -6.285 1.00 0.00 N ATOM 511 CZ ARG A 30 -2.802 -6.092 -6.872 1.00 0.00 C ATOM 512 NH1 ARG A 30 -2.368 -7.122 -6.159 1.00 0.00 N ATOM 513 NH2 ARG A 30 -3.004 -6.232 -8.176 1.00 0.00 N ATOM 0 H ARG A 30 0.315 -1.594 -6.371 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.105 -2.781 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.744 -3.243 -5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.281 -1.709 -4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.850 -3.065 -3.446 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.699 -2.718 -4.939 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.901 -5.142 -4.539 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.636 -5.167 -4.296 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.365 -4.151 -6.862 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.211 -7.018 -5.157 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.192 -8.018 -6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.337 -5.442 -8.728 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.826 -7.130 -8.626 1.00 0.00 H new ATOM 527 N LEU A 31 -2.465 0.216 -5.770 1.00 0.00 N ATOM 528 CA LEU A 31 -3.363 1.363 -5.685 1.00 0.00 C ATOM 529 C LEU A 31 -3.674 1.915 -7.072 1.00 0.00 C ATOM 530 O LEU A 31 -4.808 2.301 -7.356 1.00 0.00 O ATOM 531 CB LEU A 31 -2.741 2.457 -4.815 1.00 0.00 C ATOM 532 CG LEU A 31 -2.622 2.143 -3.324 1.00 0.00 C ATOM 533 CD1 LEU A 31 -2.098 3.352 -2.564 1.00 0.00 C ATOM 534 CD2 LEU A 31 -3.965 1.700 -2.763 1.00 0.00 C ATOM 0 H LEU A 31 -1.605 0.313 -5.231 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.296 1.031 -5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.745 2.677 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.334 3.364 -4.928 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.912 1.326 -3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.020 3.110 -1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.115 3.625 -2.947 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.783 4.189 -2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.861 1.481 -1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.697 2.496 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.301 0.805 -3.287 1.00 0.00 H new ATOM 546 N GLN A 32 -2.661 1.947 -7.932 1.00 0.00 N ATOM 547 CA GLN A 32 -2.829 2.450 -9.290 1.00 0.00 C ATOM 548 C GLN A 32 -3.832 1.602 -10.065 1.00 0.00 C ATOM 549 O GLN A 32 -4.653 2.127 -10.818 1.00 0.00 O ATOM 550 CB GLN A 32 -1.485 2.465 -10.020 1.00 0.00 C ATOM 551 CG GLN A 32 -0.626 3.675 -9.688 1.00 0.00 C ATOM 552 CD GLN A 32 0.591 3.789 -10.585 1.00 0.00 C ATOM 553 OE1 GLN A 32 1.732 4.126 -9.995 1.00 0.00 O flip ATOM 554 NE2 GLN A 32 0.507 3.579 -11.795 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.716 1.631 -7.713 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.213 3.468 -9.228 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.934 1.559 -9.768 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.664 2.441 -11.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.227 4.579 -9.781 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.303 3.612 -8.649 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.390 3.322 -12.207 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.334 3.662 -12.386 1.00 0.00 H new ATOM 563 N SER A 33 -3.761 0.289 -9.876 1.00 0.00 N ATOM 564 CA SER A 33 -4.661 -0.632 -10.560 1.00 0.00 C ATOM 565 C SER A 33 -6.098 -0.440 -10.087 1.00 0.00 C ATOM 566 O SER A 33 -7.040 -0.532 -10.874 1.00 0.00 O ATOM 567 CB SER A 33 -4.222 -2.079 -10.321 1.00 0.00 C ATOM 568 OG SER A 33 -4.970 -2.977 -11.123 1.00 0.00 O ATOM 0 H SER A 33 -3.089 -0.162 -9.255 1.00 0.00 H new ATOM 0 HA SER A 33 -4.617 -0.418 -11.628 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.161 -2.182 -10.546 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.351 -2.332 -9.269 1.00 0.00 H new ATOM 0 HG SER A 33 -4.670 -3.894 -10.954 1.00 0.00 H new ATOM 574 N TYR A 34 -6.258 -0.173 -8.795 1.00 0.00 N ATOM 575 CA TYR A 34 -7.580 0.030 -8.215 1.00 0.00 C ATOM 576 C TYR A 34 -8.180 1.355 -8.676 1.00 0.00 C ATOM 577 O TYR A 34 -9.349 1.422 -9.059 1.00 0.00 O ATOM 578 CB TYR A 34 -7.501 -0.002 -6.688 1.00 0.00 C ATOM 579 CG TYR A 34 -8.763 0.473 -6.005 1.00 0.00 C ATOM 580 CD1 TYR A 34 -8.966 1.821 -5.738 1.00 0.00 C ATOM 581 CD2 TYR A 34 -9.753 -0.426 -5.629 1.00 0.00 C ATOM 582 CE1 TYR A 34 -10.118 2.260 -5.113 1.00 0.00 C ATOM 583 CE2 TYR A 34 -10.909 0.004 -5.006 1.00 0.00 C ATOM 584 CZ TYR A 34 -11.086 1.347 -4.750 1.00 0.00 C ATOM 585 OH TYR A 34 -12.236 1.781 -4.129 1.00 0.00 O ATOM 0 H TYR A 34 -5.489 -0.092 -8.130 1.00 0.00 H new ATOM 0 HA TYR A 34 -8.226 -0.779 -8.556 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -7.285 -1.020 -6.365 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -6.666 0.619 -6.363 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -8.211 2.538 -6.024 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.617 -1.479 -5.827 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.259 3.311 -4.910 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.670 -0.708 -4.721 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.816 1.014 -3.941 1.00 0.00 H new ATOM 595 N THR A 35 -7.371 2.409 -8.638 1.00 0.00 N ATOM 596 CA THR A 35 -7.819 3.733 -9.050 1.00 0.00 C ATOM 597 C THR A 35 -8.285 3.728 -10.502 1.00 0.00 C ATOM 598 O THR A 35 -9.258 4.394 -10.854 1.00 0.00 O ATOM 599 CB THR A 35 -6.703 4.781 -8.884 1.00 0.00 C ATOM 600 OG1 THR A 35 -6.464 5.027 -7.494 1.00 0.00 O ATOM 601 CG2 THR A 35 -7.076 6.083 -9.578 1.00 0.00 C ATOM 0 H THR A 35 -6.401 2.371 -8.326 1.00 0.00 H new ATOM 0 HA THR A 35 -8.655 3.999 -8.404 1.00 0.00 H new ATOM 0 HB THR A 35 -5.796 4.389 -9.344 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.294 5.325 -7.067 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.273 6.808 -9.447 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.228 5.898 -10.641 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.995 6.477 -9.143 1.00 0.00 H new ATOM 609 N ARG A 36 -7.583 2.972 -11.341 1.00 0.00 N ATOM 610 CA ARG A 36 -7.925 2.882 -12.755 1.00 0.00 C ATOM 611 C ARG A 36 -9.141 1.984 -12.964 1.00 0.00 C ATOM 612 O ARG A 36 -10.062 2.334 -13.701 1.00 0.00 O ATOM 613 CB ARG A 36 -6.737 2.343 -13.555 1.00 0.00 C ATOM 614 CG ARG A 36 -6.798 2.678 -15.036 1.00 0.00 C ATOM 615 CD ARG A 36 -5.442 2.507 -15.703 1.00 0.00 C ATOM 616 NE ARG A 36 -5.464 2.922 -17.103 1.00 0.00 N ATOM 617 CZ ARG A 36 -5.902 2.150 -18.091 1.00 0.00 C ATOM 618 NH1 ARG A 36 -6.352 0.930 -17.835 1.00 0.00 N ATOM 619 NH2 ARG A 36 -5.890 2.599 -19.340 1.00 0.00 N ATOM 0 H ARG A 36 -6.775 2.414 -11.066 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.169 3.884 -13.109 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.815 2.748 -13.137 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.692 1.260 -13.438 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.529 2.035 -15.526 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.141 3.705 -15.164 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.697 3.091 -15.164 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.136 1.463 -15.639 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.125 3.856 -17.335 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.363 0.581 -16.877 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.688 0.340 -18.596 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.544 3.537 -19.541 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.226 2.006 -20.098 1.00 0.00 H new ATOM 633 N GLN A 37 -9.135 0.827 -12.311 1.00 0.00 N ATOM 634 CA GLN A 37 -10.238 -0.120 -12.427 1.00 0.00 C ATOM 635 C GLN A 37 -11.572 0.560 -12.140 1.00 0.00 C ATOM 636 O GLN A 37 -12.390 0.752 -13.040 1.00 0.00 O ATOM 637 CB GLN A 37 -10.033 -1.293 -11.466 1.00 0.00 C ATOM 638 CG GLN A 37 -9.098 -2.364 -12.005 1.00 0.00 C ATOM 639 CD GLN A 37 -9.810 -3.371 -12.886 1.00 0.00 C ATOM 640 OE1 GLN A 37 -10.998 -3.228 -13.178 1.00 0.00 O ATOM 641 NE2 GLN A 37 -9.087 -4.399 -13.316 1.00 0.00 N ATOM 0 H GLN A 37 -8.380 0.523 -11.697 1.00 0.00 H new ATOM 0 HA GLN A 37 -10.255 -0.496 -13.450 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -9.635 -0.915 -10.524 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.000 -1.744 -11.245 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.299 -1.890 -12.575 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.629 -2.885 -11.170 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.106 -4.479 -13.050 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.513 -5.108 -13.912 1.00 0.00 H new ATOM 650 N THR A 38 -11.787 0.923 -10.879 1.00 0.00 N ATOM 651 CA THR A 38 -13.023 1.580 -10.473 1.00 0.00 C ATOM 652 C THR A 38 -13.106 2.993 -11.040 1.00 0.00 C ATOM 653 O THR A 38 -14.172 3.443 -11.457 1.00 0.00 O ATOM 654 CB THR A 38 -13.147 1.646 -8.939 1.00 0.00 C ATOM 655 OG1 THR A 38 -12.217 2.601 -8.414 1.00 0.00 O ATOM 656 CG2 THR A 38 -12.887 0.283 -8.316 1.00 0.00 C ATOM 0 H THR A 38 -11.121 0.773 -10.121 1.00 0.00 H new ATOM 0 HA THR A 38 -13.844 0.983 -10.871 1.00 0.00 H new ATOM 0 HB THR A 38 -14.163 1.953 -8.691 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.302 2.300 -8.595 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.980 0.355 -7.232 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.613 -0.435 -8.696 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.881 -0.048 -8.573 1.00 0.00 H new ATOM 664 N GLY A 39 -11.973 3.688 -11.052 1.00 0.00 N ATOM 665 CA GLY A 39 -11.940 5.043 -11.570 1.00 0.00 C ATOM 666 C GLY A 39 -12.028 6.086 -10.474 1.00 0.00 C ATOM 667 O GLY A 39 -12.485 7.205 -10.707 1.00 0.00 O ATOM 0 H GLY A 39 -11.078 3.337 -10.712 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.019 5.190 -12.134 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.767 5.182 -12.267 1.00 0.00 H new ATOM 671 N ILE A 40 -11.592 5.718 -9.274 1.00 0.00 N ATOM 672 CA ILE A 40 -11.624 6.630 -8.137 1.00 0.00 C ATOM 673 C ILE A 40 -10.232 6.823 -7.546 1.00 0.00 C ATOM 674 O ILE A 40 -9.492 5.859 -7.345 1.00 0.00 O ATOM 675 CB ILE A 40 -12.572 6.122 -7.034 1.00 0.00 C ATOM 676 CG1 ILE A 40 -14.001 6.015 -7.569 1.00 0.00 C ATOM 677 CG2 ILE A 40 -12.520 7.044 -5.825 1.00 0.00 C ATOM 678 CD1 ILE A 40 -14.935 5.260 -6.650 1.00 0.00 C ATOM 0 H ILE A 40 -11.212 4.795 -9.064 1.00 0.00 H new ATOM 0 HA ILE A 40 -11.993 7.585 -8.510 1.00 0.00 H new ATOM 0 HB ILE A 40 -12.246 5.129 -6.723 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -14.396 7.018 -7.731 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -13.981 5.520 -8.540 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -13.195 6.672 -5.054 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -11.503 7.073 -5.433 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -12.824 8.048 -6.120 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -15.930 5.223 -7.093 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -14.564 4.245 -6.508 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -14.985 5.767 -5.686 1.00 0.00 H new ATOM 690 N VAL A 41 -9.880 8.074 -7.269 1.00 0.00 N ATOM 691 CA VAL A 41 -8.577 8.393 -6.698 1.00 0.00 C ATOM 692 C VAL A 41 -8.619 8.350 -5.175 1.00 0.00 C ATOM 693 O VAL A 41 -9.563 8.840 -4.554 1.00 0.00 O ATOM 694 CB VAL A 41 -8.093 9.785 -7.148 1.00 0.00 C ATOM 695 CG1 VAL A 41 -6.765 10.127 -6.489 1.00 0.00 C ATOM 696 CG2 VAL A 41 -7.976 9.844 -8.663 1.00 0.00 C ATOM 0 H VAL A 41 -10.479 8.884 -7.431 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.879 7.638 -7.061 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.829 10.525 -6.834 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.439 11.113 -6.819 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.886 10.128 -5.406 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.018 9.385 -6.770 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.633 10.834 -8.963 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.261 9.094 -9.002 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.950 9.646 -9.111 1.00 0.00 H new ATOM 706 N LEU A 42 -7.589 7.760 -4.577 1.00 0.00 N ATOM 707 CA LEU A 42 -7.507 7.652 -3.124 1.00 0.00 C ATOM 708 C LEU A 42 -6.595 8.731 -2.549 1.00 0.00 C ATOM 709 O LEU A 42 -5.599 9.108 -3.164 1.00 0.00 O ATOM 710 CB LEU A 42 -6.994 6.268 -2.724 1.00 0.00 C ATOM 711 CG LEU A 42 -7.793 5.077 -3.254 1.00 0.00 C ATOM 712 CD1 LEU A 42 -7.112 3.769 -2.881 1.00 0.00 C ATOM 713 CD2 LEU A 42 -9.217 5.110 -2.720 1.00 0.00 C ATOM 0 H LEU A 42 -6.800 7.349 -5.076 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.508 7.793 -2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.964 6.171 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.973 6.211 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.832 5.145 -4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.695 2.932 -3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.111 3.744 -3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.041 3.692 -1.796 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.771 4.255 -3.108 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.198 5.067 -1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.704 6.032 -3.038 1.00 0.00 H new ATOM 725 N ASN A 43 -6.943 9.223 -1.364 1.00 0.00 N ATOM 726 CA ASN A 43 -6.155 10.257 -0.705 1.00 0.00 C ATOM 727 C ASN A 43 -5.288 9.660 0.400 1.00 0.00 C ATOM 728 O ASN A 43 -5.550 8.557 0.881 1.00 0.00 O ATOM 729 CB ASN A 43 -7.073 11.333 -0.121 1.00 0.00 C ATOM 730 CG ASN A 43 -7.777 10.871 1.140 1.00 0.00 C ATOM 731 OD1 ASN A 43 -7.049 10.852 2.250 1.00 0.00 O flip ATOM 732 ND2 ASN A 43 -8.961 10.535 1.116 1.00 0.00 N flip ATOM 0 H ASN A 43 -7.765 8.922 -0.841 1.00 0.00 H new ATOM 0 HA ASN A 43 -5.502 10.710 -1.451 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -6.487 12.226 0.099 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.817 11.616 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -9.482 10.565 0.240 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -9.421 10.226 1.972 1.00 0.00 H new ATOM 739 N ARG A 44 -4.255 10.395 0.797 1.00 0.00 N ATOM 740 CA ARG A 44 -3.349 9.938 1.843 1.00 0.00 C ATOM 741 C ARG A 44 -3.883 10.308 3.224 1.00 0.00 C ATOM 742 O ARG A 44 -4.472 11.370 3.425 1.00 0.00 O ATOM 743 CB ARG A 44 -1.958 10.544 1.644 1.00 0.00 C ATOM 744 CG ARG A 44 -1.019 10.312 2.817 1.00 0.00 C ATOM 745 CD ARG A 44 0.063 11.378 2.882 1.00 0.00 C ATOM 746 NE ARG A 44 -0.433 12.628 3.453 1.00 0.00 N ATOM 747 CZ ARG A 44 0.170 13.800 3.290 1.00 0.00 C ATOM 748 NH1 ARG A 44 1.284 13.883 2.577 1.00 0.00 N ATOM 749 NH2 ARG A 44 -0.343 14.893 3.840 1.00 0.00 N ATOM 0 H ARG A 44 -4.025 11.310 0.410 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.278 8.852 1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.512 10.121 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.059 11.616 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.589 10.313 3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.558 9.329 2.727 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.897 11.012 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.448 11.565 1.880 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.289 12.599 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.681 13.045 2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 44 1.745 14.785 2.454 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.201 14.833 4.388 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.121 15.793 3.714 1.00 0.00 H new