USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 322 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 24 SER OG : rot -98:sc= -0.0787 USER MOD Set 1.2: A 27 THR OG1 : rot 99:sc= -0.719 USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0597 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= 1.3 (180deg=-0.00947) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 153:sc= 0.951 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0552 USER MOD Single : A 12 TYR OH : rot -160:sc= -0.625 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.373 -8.766 -2.502 1.00 0.00 N ATOM 2 CA ALA A 1 4.685 -7.312 -2.614 1.00 0.00 C ATOM 3 C ALA A 1 3.659 -6.491 -1.827 1.00 0.00 C ATOM 4 O ALA A 1 2.543 -6.925 -1.607 1.00 0.00 O ATOM 5 CB ALA A 1 4.590 -7.000 -4.108 1.00 0.00 C ATOM 0 H1 ALA A 1 5.114 -9.238 -1.946 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.455 -8.889 -2.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.332 -9.186 -3.452 1.00 0.00 H new ATOM 0 HA ALA A 1 5.667 -7.067 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.807 -5.945 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.311 -7.609 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.584 -7.224 -4.463 1.00 0.00 H new ATOM 13 N LYS A 2 4.032 -5.311 -1.403 1.00 0.00 N ATOM 14 CA LYS A 2 3.086 -4.455 -0.626 1.00 0.00 C ATOM 15 C LYS A 2 2.740 -3.192 -1.421 1.00 0.00 C ATOM 16 O LYS A 2 2.993 -3.107 -2.608 1.00 0.00 O ATOM 17 CB LYS A 2 3.842 -4.090 0.653 1.00 0.00 C ATOM 18 CG LYS A 2 4.194 -5.365 1.431 1.00 0.00 C ATOM 19 CD LYS A 2 5.661 -5.726 1.193 1.00 0.00 C ATOM 20 CE LYS A 2 5.913 -7.166 1.645 1.00 0.00 C ATOM 21 NZ LYS A 2 6.020 -7.089 3.129 1.00 0.00 N ATOM 0 H LYS A 2 4.953 -4.902 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 2 2.147 -4.966 -0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.751 -3.542 0.405 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.232 -3.432 1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.015 -5.214 2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.551 -6.186 1.113 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.906 -5.617 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.308 -5.043 1.743 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.099 -7.824 1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.826 -7.565 1.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.657 -7.837 3.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.400 -6.160 3.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.078 -7.216 3.552 1.00 0.00 H new ATOM 35 N TRP A 3 2.178 -2.206 -0.768 1.00 0.00 N ATOM 36 CA TRP A 3 1.826 -0.932 -1.472 1.00 0.00 C ATOM 37 C TRP A 3 2.192 0.225 -0.554 1.00 0.00 C ATOM 38 O TRP A 3 1.667 0.331 0.540 1.00 0.00 O ATOM 39 CB TRP A 3 0.310 -0.980 -1.692 1.00 0.00 C ATOM 40 CG TRP A 3 -0.003 -1.645 -2.995 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.201 -2.953 -3.272 1.00 0.00 C ATOM 42 CD2 TRP A 3 -0.589 -1.060 -4.193 1.00 0.00 C ATOM 43 NE1 TRP A 3 -0.198 -3.200 -4.574 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.698 -2.065 -5.181 1.00 0.00 C ATOM 45 CE3 TRP A 3 -1.024 0.235 -4.514 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -1.221 -1.794 -6.445 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -1.554 0.514 -5.785 1.00 0.00 C ATOM 48 CH2 TRP A 3 -1.651 -0.499 -6.749 1.00 0.00 C ATOM 0 H TRP A 3 1.947 -2.227 0.225 1.00 0.00 H new ATOM 0 HA TRP A 3 2.350 -0.808 -2.420 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.166 -1.522 -0.875 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.098 0.031 -1.684 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.608 -3.684 -2.590 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -0.131 -4.110 -5.030 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.951 1.023 -3.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.293 -2.579 -7.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.888 1.514 -6.020 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.057 -0.279 -7.725 1.00 0.00 H new ATOM 59 N VAL A 4 3.111 1.069 -0.956 1.00 0.00 N ATOM 60 CA VAL A 4 3.517 2.180 -0.051 1.00 0.00 C ATOM 61 C VAL A 4 3.317 3.561 -0.665 1.00 0.00 C ATOM 62 O VAL A 4 3.371 3.752 -1.864 1.00 0.00 O ATOM 63 CB VAL A 4 4.998 1.922 0.255 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.816 1.975 -1.043 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.516 2.985 1.234 1.00 0.00 C ATOM 0 H VAL A 4 3.589 1.036 -1.857 1.00 0.00 H new ATOM 0 HA VAL A 4 2.896 2.189 0.845 1.00 0.00 H new ATOM 0 HB VAL A 4 5.103 0.934 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.867 1.791 -0.819 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.453 1.213 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.709 2.959 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.568 2.799 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.406 3.974 0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.942 2.938 2.160 1.00 0.00 H new ATOM 75 N LEU A 5 3.104 4.528 0.190 1.00 0.00 N ATOM 76 CA LEU A 5 2.914 5.928 -0.274 1.00 0.00 C ATOM 77 C LEU A 5 4.177 6.740 0.043 1.00 0.00 C ATOM 78 O LEU A 5 4.560 6.884 1.188 1.00 0.00 O ATOM 79 CB LEU A 5 1.722 6.444 0.530 1.00 0.00 C ATOM 80 CG LEU A 5 0.831 7.299 -0.368 1.00 0.00 C ATOM 81 CD1 LEU A 5 -0.441 7.672 0.388 1.00 0.00 C ATOM 82 CD2 LEU A 5 1.585 8.568 -0.757 1.00 0.00 C ATOM 0 H LEU A 5 3.054 4.402 1.201 1.00 0.00 H new ATOM 0 HA LEU A 5 2.739 6.005 -1.347 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.153 5.607 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.070 7.031 1.380 1.00 0.00 H new ATOM 0 HG LEU A 5 0.567 6.740 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.079 8.283 -0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.974 6.765 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.180 8.235 1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.955 9.184 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.844 9.127 0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.496 8.300 -1.293 1.00 0.00 H new ATOM 94 N LYS A 6 4.832 7.250 -0.967 1.00 0.00 N ATOM 95 CA LYS A 6 6.089 8.037 -0.742 1.00 0.00 C ATOM 96 C LYS A 6 5.870 9.192 0.247 1.00 0.00 C ATOM 97 O LYS A 6 6.814 9.692 0.832 1.00 0.00 O ATOM 98 CB LYS A 6 6.466 8.586 -2.116 1.00 0.00 C ATOM 99 CG LYS A 6 7.076 7.468 -2.965 1.00 0.00 C ATOM 100 CD LYS A 6 8.599 7.492 -2.824 1.00 0.00 C ATOM 101 CE LYS A 6 9.200 8.390 -3.908 1.00 0.00 C ATOM 102 NZ LYS A 6 10.668 8.372 -3.655 1.00 0.00 N ATOM 0 H LYS A 6 4.552 7.157 -1.943 1.00 0.00 H new ATOM 0 HA LYS A 6 6.870 7.412 -0.309 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.584 8.993 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.177 9.405 -2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.686 6.501 -2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.795 7.596 -4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.877 7.860 -1.837 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.999 6.482 -2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.967 8.015 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.802 9.403 -3.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.149 8.967 -4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.861 8.741 -2.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.021 7.396 -3.727 1.00 0.00 H new ATOM 116 N ILE A 7 4.648 9.629 0.430 1.00 0.00 N ATOM 117 CA ILE A 7 4.396 10.765 1.375 1.00 0.00 C ATOM 118 C ILE A 7 4.131 10.249 2.797 1.00 0.00 C ATOM 119 O ILE A 7 4.853 10.575 3.721 1.00 0.00 O ATOM 120 CB ILE A 7 3.163 11.497 0.828 1.00 0.00 C ATOM 121 CG1 ILE A 7 3.429 11.951 -0.612 1.00 0.00 C ATOM 122 CG2 ILE A 7 2.872 12.725 1.695 1.00 0.00 C ATOM 123 CD1 ILE A 7 2.139 12.510 -1.217 1.00 0.00 C ATOM 0 H ILE A 7 3.819 9.253 -0.030 1.00 0.00 H new ATOM 0 HA ILE A 7 5.261 11.425 1.440 1.00 0.00 H new ATOM 0 HB ILE A 7 2.308 10.822 0.846 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.210 12.712 -0.627 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.790 11.113 -1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.996 13.245 1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.681 12.409 2.721 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.731 13.396 1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.327 12.833 -2.241 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.372 11.736 -1.216 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.798 13.360 -0.625 1.00 0.00 H new ATOM 135 N THR A 8 3.096 9.464 2.985 1.00 0.00 N ATOM 136 CA THR A 8 2.787 8.948 4.360 1.00 0.00 C ATOM 137 C THR A 8 3.683 7.756 4.696 1.00 0.00 C ATOM 138 O THR A 8 4.422 7.779 5.664 1.00 0.00 O ATOM 139 CB THR A 8 1.313 8.509 4.338 1.00 0.00 C ATOM 140 OG1 THR A 8 1.172 7.347 3.540 1.00 0.00 O ATOM 141 CG2 THR A 8 0.422 9.617 3.772 1.00 0.00 C ATOM 0 H THR A 8 2.455 9.159 2.252 1.00 0.00 H new ATOM 0 HA THR A 8 2.964 9.714 5.115 1.00 0.00 H new ATOM 0 HB THR A 8 1.005 8.298 5.362 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.398 6.831 3.848 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.615 9.283 3.767 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.513 10.509 4.392 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.733 9.850 2.754 1.00 0.00 H new ATOM 149 N GLY A 9 3.624 6.715 3.905 1.00 0.00 N ATOM 150 CA GLY A 9 4.469 5.520 4.174 1.00 0.00 C ATOM 151 C GLY A 9 3.589 4.287 4.419 1.00 0.00 C ATOM 152 O GLY A 9 4.033 3.319 5.008 1.00 0.00 O ATOM 0 H GLY A 9 3.024 6.644 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.133 5.339 3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.101 5.702 5.043 1.00 0.00 H new ATOM 156 N TYR A 10 2.351 4.295 3.961 1.00 0.00 N ATOM 157 CA TYR A 10 1.467 3.096 4.165 1.00 0.00 C ATOM 158 C TYR A 10 2.147 1.855 3.584 1.00 0.00 C ATOM 159 O TYR A 10 3.061 1.979 2.807 1.00 0.00 O ATOM 160 CB TYR A 10 0.207 3.366 3.349 1.00 0.00 C ATOM 161 CG TYR A 10 -0.482 4.631 3.783 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.773 4.865 5.131 1.00 0.00 C ATOM 163 CD2 TYR A 10 -0.865 5.558 2.813 1.00 0.00 C ATOM 164 CE1 TYR A 10 -1.445 6.036 5.504 1.00 0.00 C ATOM 165 CE2 TYR A 10 -1.542 6.721 3.177 1.00 0.00 C ATOM 166 CZ TYR A 10 -1.832 6.965 4.526 1.00 0.00 C ATOM 167 OH TYR A 10 -2.505 8.112 4.893 1.00 0.00 O ATOM 0 H TYR A 10 1.920 5.072 3.460 1.00 0.00 H new ATOM 0 HA TYR A 10 1.259 2.932 5.222 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.467 3.438 2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.479 2.525 3.452 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.481 4.145 5.881 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.636 5.373 1.774 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.665 6.224 6.544 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.842 7.432 2.421 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.698 8.648 4.095 1.00 0.00 H new ATOM 177 N ILE A 11 1.692 0.672 3.936 1.00 0.00 N ATOM 178 CA ILE A 11 2.294 -0.585 3.368 1.00 0.00 C ATOM 179 C ILE A 11 1.224 -1.690 3.310 1.00 0.00 C ATOM 180 O ILE A 11 1.197 -2.572 4.153 1.00 0.00 O ATOM 181 CB ILE A 11 3.404 -1.038 4.330 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.427 0.083 4.590 1.00 0.00 C ATOM 183 CG2 ILE A 11 4.120 -2.261 3.742 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.185 0.433 3.301 1.00 0.00 C ATOM 0 H ILE A 11 0.927 0.521 4.594 1.00 0.00 H new ATOM 0 HA ILE A 11 2.681 -0.401 2.366 1.00 0.00 H new ATOM 0 HB ILE A 11 2.940 -1.294 5.283 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.916 0.968 4.970 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.132 -0.232 5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.908 -2.584 4.423 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.404 -3.071 3.606 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.558 -1.998 2.779 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.903 1.227 3.505 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.713 -0.449 2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.478 0.770 2.543 1.00 0.00 H new ATOM 196 N TYR A 12 0.353 -1.670 2.331 1.00 0.00 N ATOM 197 CA TYR A 12 -0.681 -2.751 2.255 1.00 0.00 C ATOM 198 C TYR A 12 -0.047 -4.002 1.640 1.00 0.00 C ATOM 199 O TYR A 12 0.225 -4.054 0.455 1.00 0.00 O ATOM 200 CB TYR A 12 -1.823 -2.205 1.374 1.00 0.00 C ATOM 201 CG TYR A 12 -2.792 -3.323 1.018 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.818 -3.672 1.905 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.653 -4.015 -0.198 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.705 -4.708 1.579 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.543 -5.052 -0.520 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.566 -5.395 0.371 1.00 0.00 C ATOM 207 OH TYR A 12 -5.441 -6.412 0.060 1.00 0.00 O ATOM 0 H TYR A 12 0.311 -0.967 1.594 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.068 -3.026 3.236 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.351 -1.410 1.901 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.413 -1.766 0.465 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.926 -3.143 2.840 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.862 -3.749 -0.884 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.497 -4.975 2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.438 -5.584 -1.454 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.046 -6.984 -0.631 1.00 0.00 H new ATOM 217 N ASP A 13 0.178 -5.009 2.442 1.00 0.00 N ATOM 218 CA ASP A 13 0.784 -6.264 1.913 1.00 0.00 C ATOM 219 C ASP A 13 -0.298 -7.089 1.222 1.00 0.00 C ATOM 220 O ASP A 13 -0.960 -7.903 1.836 1.00 0.00 O ATOM 221 CB ASP A 13 1.325 -6.998 3.141 1.00 0.00 C ATOM 222 CG ASP A 13 2.573 -7.792 2.753 1.00 0.00 C ATOM 223 OD1 ASP A 13 2.604 -8.306 1.646 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.476 -7.873 3.568 1.00 0.00 O ATOM 0 H ASP A 13 -0.032 -5.016 3.440 1.00 0.00 H new ATOM 0 HA ASP A 13 1.572 -6.079 1.183 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.566 -6.283 3.928 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.564 -7.668 3.541 1.00 0.00 H new ATOM 229 N GLU A 14 -0.485 -6.874 -0.057 1.00 0.00 N ATOM 230 CA GLU A 14 -1.534 -7.630 -0.814 1.00 0.00 C ATOM 231 C GLU A 14 -1.372 -9.143 -0.615 1.00 0.00 C ATOM 232 O GLU A 14 -2.321 -9.892 -0.750 1.00 0.00 O ATOM 233 CB GLU A 14 -1.329 -7.241 -2.281 1.00 0.00 C ATOM 234 CG GLU A 14 -2.507 -7.738 -3.110 1.00 0.00 C ATOM 235 CD GLU A 14 -2.015 -8.186 -4.488 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.675 -9.351 -4.623 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.986 -7.358 -5.383 1.00 0.00 O ATOM 0 H GLU A 14 0.046 -6.204 -0.613 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.539 -7.387 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.238 -6.159 -2.372 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.400 -7.671 -2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.998 -8.567 -2.601 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.248 -6.946 -3.218 1.00 0.00 H new ATOM 244 N ASP A 15 -0.189 -9.593 -0.270 1.00 0.00 N ATOM 245 CA ASP A 15 0.012 -11.056 -0.033 1.00 0.00 C ATOM 246 C ASP A 15 -0.857 -11.492 1.151 1.00 0.00 C ATOM 247 O ASP A 15 -1.303 -12.620 1.230 1.00 0.00 O ATOM 248 CB ASP A 15 1.499 -11.217 0.294 1.00 0.00 C ATOM 249 CG ASP A 15 1.922 -12.666 0.046 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.565 -13.513 0.848 1.00 0.00 O ATOM 251 OD2 ASP A 15 2.598 -12.904 -0.941 1.00 0.00 O ATOM 0 H ASP A 15 0.641 -9.014 -0.143 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.268 -11.666 -0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.093 -10.543 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.685 -10.945 1.333 1.00 0.00 H new ATOM 256 N ALA A 16 -1.110 -10.586 2.064 1.00 0.00 N ATOM 257 CA ALA A 16 -1.960 -10.906 3.246 1.00 0.00 C ATOM 258 C ALA A 16 -3.260 -10.105 3.169 1.00 0.00 C ATOM 259 O ALA A 16 -4.334 -10.617 3.415 1.00 0.00 O ATOM 260 CB ALA A 16 -1.139 -10.464 4.458 1.00 0.00 C ATOM 0 H ALA A 16 -0.758 -9.629 2.037 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.224 -11.962 3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.699 -10.667 5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.198 -11.013 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.934 -9.396 4.389 1.00 0.00 H new ATOM 266 N GLY A 17 -3.159 -8.845 2.828 1.00 0.00 N ATOM 267 CA GLY A 17 -4.374 -7.988 2.731 1.00 0.00 C ATOM 268 C GLY A 17 -4.334 -6.915 3.818 1.00 0.00 C ATOM 269 O GLY A 17 -3.587 -5.960 3.734 1.00 0.00 O ATOM 0 H GLY A 17 -2.281 -8.373 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.424 -7.521 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.271 -8.598 2.841 1.00 0.00 H new ATOM 273 N ASP A 18 -5.137 -7.066 4.843 1.00 0.00 N ATOM 274 CA ASP A 18 -5.168 -6.060 5.954 1.00 0.00 C ATOM 275 C ASP A 18 -6.192 -6.492 7.016 1.00 0.00 C ATOM 276 O ASP A 18 -7.350 -6.133 6.932 1.00 0.00 O ATOM 277 CB ASP A 18 -5.600 -4.726 5.317 1.00 0.00 C ATOM 278 CG ASP A 18 -4.691 -3.600 5.816 1.00 0.00 C ATOM 279 OD1 ASP A 18 -4.284 -3.659 6.965 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.416 -2.699 5.040 1.00 0.00 O ATOM 0 H ASP A 18 -5.779 -7.850 4.960 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.197 -5.970 6.441 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.546 -4.796 4.231 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.637 -4.509 5.571 1.00 0.00 H new ATOM 285 N PRO A 19 -5.740 -7.248 7.990 1.00 0.00 N ATOM 286 CA PRO A 19 -6.652 -7.712 9.065 1.00 0.00 C ATOM 287 C PRO A 19 -7.110 -6.532 9.934 1.00 0.00 C ATOM 288 O PRO A 19 -8.121 -6.606 10.608 1.00 0.00 O ATOM 289 CB PRO A 19 -5.797 -8.692 9.867 1.00 0.00 C ATOM 290 CG PRO A 19 -4.388 -8.279 9.595 1.00 0.00 C ATOM 291 CD PRO A 19 -4.367 -7.739 8.190 1.00 0.00 C ATOM 0 HA PRO A 19 -7.564 -8.170 8.683 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.027 -8.638 10.931 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.975 -9.721 9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.061 -7.521 10.307 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.709 -9.126 9.696 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.635 -6.940 8.078 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.108 -8.512 7.467 1.00 0.00 H new ATOM 299 N ASP A 20 -6.378 -5.443 9.917 1.00 0.00 N ATOM 300 CA ASP A 20 -6.775 -4.256 10.735 1.00 0.00 C ATOM 301 C ASP A 20 -7.875 -3.464 10.022 1.00 0.00 C ATOM 302 O ASP A 20 -8.743 -2.890 10.655 1.00 0.00 O ATOM 303 CB ASP A 20 -5.504 -3.415 10.860 1.00 0.00 C ATOM 304 CG ASP A 20 -5.724 -2.309 11.893 1.00 0.00 C ATOM 305 OD1 ASP A 20 -6.802 -1.738 11.901 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.811 -2.051 12.659 1.00 0.00 O ATOM 0 H ASP A 20 -5.524 -5.326 9.372 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.171 -4.542 11.709 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.666 -4.045 11.159 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.247 -2.980 9.894 1.00 0.00 H new ATOM 311 N ASN A 21 -7.845 -3.427 8.712 1.00 0.00 N ATOM 312 CA ASN A 21 -8.891 -2.669 7.956 1.00 0.00 C ATOM 313 C ASN A 21 -10.053 -3.593 7.564 1.00 0.00 C ATOM 314 O ASN A 21 -10.838 -3.268 6.693 1.00 0.00 O ATOM 315 CB ASN A 21 -8.176 -2.141 6.700 1.00 0.00 C ATOM 316 CG ASN A 21 -8.420 -0.635 6.560 1.00 0.00 C ATOM 317 OD1 ASN A 21 -9.329 -0.217 5.870 1.00 0.00 O ATOM 318 ND2 ASN A 21 -7.641 0.202 7.188 1.00 0.00 N ATOM 0 H ASN A 21 -7.142 -3.888 8.134 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.319 -1.863 8.552 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.107 -2.341 6.768 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.542 -2.662 5.815 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.795 1.206 7.100 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.878 -0.148 7.767 1.00 0.00 H new ATOM 325 N GLY A 22 -10.173 -4.744 8.193 1.00 0.00 N ATOM 326 CA GLY A 22 -11.287 -5.688 7.847 1.00 0.00 C ATOM 327 C GLY A 22 -11.265 -5.975 6.343 1.00 0.00 C ATOM 328 O GLY A 22 -12.169 -5.603 5.617 1.00 0.00 O ATOM 0 H GLY A 22 -9.547 -5.068 8.930 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.178 -6.617 8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.246 -5.255 8.131 1.00 0.00 H new ATOM 332 N ILE A 23 -10.225 -6.613 5.872 1.00 0.00 N ATOM 333 CA ILE A 23 -10.119 -6.904 4.412 1.00 0.00 C ATOM 334 C ILE A 23 -9.985 -8.410 4.165 1.00 0.00 C ATOM 335 O ILE A 23 -9.746 -9.184 5.072 1.00 0.00 O ATOM 336 CB ILE A 23 -8.854 -6.158 3.967 1.00 0.00 C ATOM 337 CG1 ILE A 23 -9.031 -4.649 4.214 1.00 0.00 C ATOM 338 CG2 ILE A 23 -8.585 -6.404 2.479 1.00 0.00 C ATOM 339 CD1 ILE A 23 -10.237 -4.116 3.428 1.00 0.00 C ATOM 0 H ILE A 23 -9.443 -6.945 6.437 1.00 0.00 H new ATOM 0 HA ILE A 23 -11.003 -6.587 3.858 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.007 -6.528 4.545 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.171 -4.462 5.279 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.129 -4.116 3.913 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.685 -5.868 2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.447 -7.471 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.432 -6.048 1.892 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -10.349 -3.048 3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.081 -4.285 2.363 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.139 -4.636 3.749 1.00 0.00 H new ATOM 351 N SER A 24 -10.139 -8.820 2.932 1.00 0.00 N ATOM 352 CA SER A 24 -10.026 -10.268 2.591 1.00 0.00 C ATOM 353 C SER A 24 -8.546 -10.685 2.525 1.00 0.00 C ATOM 354 O SER A 24 -7.697 -9.873 2.212 1.00 0.00 O ATOM 355 CB SER A 24 -10.687 -10.393 1.215 1.00 0.00 C ATOM 356 OG SER A 24 -10.217 -11.568 0.564 1.00 0.00 O ATOM 0 H SER A 24 -10.340 -8.208 2.141 1.00 0.00 H new ATOM 0 HA SER A 24 -10.499 -10.911 3.333 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.771 -10.434 1.324 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.460 -9.515 0.610 1.00 0.00 H new ATOM 0 HG SER A 24 -9.495 -11.332 -0.055 1.00 0.00 H new ATOM 362 N PRO A 25 -8.276 -11.941 2.815 1.00 0.00 N ATOM 363 CA PRO A 25 -6.877 -12.437 2.773 1.00 0.00 C ATOM 364 C PRO A 25 -6.406 -12.564 1.321 1.00 0.00 C ATOM 365 O PRO A 25 -6.979 -13.300 0.540 1.00 0.00 O ATOM 366 CB PRO A 25 -6.958 -13.808 3.440 1.00 0.00 C ATOM 367 CG PRO A 25 -8.375 -14.248 3.253 1.00 0.00 C ATOM 368 CD PRO A 25 -9.221 -13.003 3.205 1.00 0.00 C ATOM 0 HA PRO A 25 -6.170 -11.772 3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.263 -14.511 2.982 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.700 -13.748 4.497 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -8.482 -14.822 2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -8.689 -14.896 4.072 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.032 -13.100 2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.678 -12.794 4.172 1.00 0.00 H new ATOM 376 N GLY A 26 -5.373 -11.845 0.951 1.00 0.00 N ATOM 377 CA GLY A 26 -4.875 -11.917 -0.454 1.00 0.00 C ATOM 378 C GLY A 26 -5.825 -11.127 -1.350 1.00 0.00 C ATOM 379 O GLY A 26 -6.581 -11.689 -2.119 1.00 0.00 O ATOM 0 H GLY A 26 -4.856 -11.213 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.867 -11.508 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.820 -12.955 -0.783 1.00 0.00 H new ATOM 383 N THR A 27 -5.802 -9.826 -1.238 1.00 0.00 N ATOM 384 CA THR A 27 -6.711 -8.977 -2.059 1.00 0.00 C ATOM 385 C THR A 27 -5.901 -7.938 -2.847 1.00 0.00 C ATOM 386 O THR A 27 -5.192 -7.135 -2.277 1.00 0.00 O ATOM 387 CB THR A 27 -7.631 -8.313 -1.019 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.550 -9.277 -0.533 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.405 -7.140 -1.635 1.00 0.00 C ATOM 0 H THR A 27 -5.187 -9.312 -0.607 1.00 0.00 H new ATOM 0 HA THR A 27 -7.275 -9.539 -2.804 1.00 0.00 H new ATOM 0 HB THR A 27 -7.016 -7.929 -0.205 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.235 -9.625 0.327 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.047 -6.690 -0.878 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.702 -6.394 -2.005 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.017 -7.502 -2.461 1.00 0.00 H new ATOM 397 N LYS A 28 -6.021 -7.943 -4.151 1.00 0.00 N ATOM 398 CA LYS A 28 -5.276 -6.951 -4.982 1.00 0.00 C ATOM 399 C LYS A 28 -5.651 -5.524 -4.564 1.00 0.00 C ATOM 400 O LYS A 28 -6.779 -5.103 -4.734 1.00 0.00 O ATOM 401 CB LYS A 28 -5.721 -7.217 -6.424 1.00 0.00 C ATOM 402 CG LYS A 28 -4.722 -8.158 -7.102 1.00 0.00 C ATOM 403 CD LYS A 28 -4.966 -9.592 -6.627 1.00 0.00 C ATOM 404 CE LYS A 28 -4.511 -10.573 -7.710 1.00 0.00 C ATOM 405 NZ LYS A 28 -3.056 -10.772 -7.461 1.00 0.00 N ATOM 0 H LYS A 28 -6.605 -8.594 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.197 -7.048 -4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.717 -7.660 -6.433 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.784 -6.279 -6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.829 -8.100 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.702 -7.854 -6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.421 -9.777 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.024 -9.739 -6.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.055 -11.515 -7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.690 -10.171 -8.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.671 -11.434 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.563 -9.860 -7.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.917 -11.162 -6.507 1.00 0.00 H new ATOM 419 N PHE A 29 -4.717 -4.778 -4.013 1.00 0.00 N ATOM 420 CA PHE A 29 -5.022 -3.368 -3.578 1.00 0.00 C ATOM 421 C PHE A 29 -5.724 -2.589 -4.699 1.00 0.00 C ATOM 422 O PHE A 29 -6.541 -1.723 -4.446 1.00 0.00 O ATOM 423 CB PHE A 29 -3.657 -2.748 -3.274 1.00 0.00 C ATOM 424 CG PHE A 29 -3.835 -1.341 -2.756 1.00 0.00 C ATOM 425 CD1 PHE A 29 -3.983 -1.111 -1.383 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.849 -0.265 -3.651 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.143 0.196 -0.905 1.00 0.00 C ATOM 428 CE2 PHE A 29 -4.009 1.041 -3.174 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.157 1.271 -1.802 1.00 0.00 C ATOM 0 H PHE A 29 -3.758 -5.082 -3.845 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.691 -3.344 -2.718 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.130 -3.352 -2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.044 -2.738 -4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.974 -1.941 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.736 -0.443 -4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.255 0.374 0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.018 1.871 -3.865 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.282 2.279 -1.434 1.00 0.00 H new ATOM 439 N GLU A 30 -5.415 -2.899 -5.931 1.00 0.00 N ATOM 440 CA GLU A 30 -6.069 -2.188 -7.072 1.00 0.00 C ATOM 441 C GLU A 30 -7.559 -2.557 -7.157 1.00 0.00 C ATOM 442 O GLU A 30 -8.315 -1.926 -7.873 1.00 0.00 O ATOM 443 CB GLU A 30 -5.321 -2.654 -8.328 1.00 0.00 C ATOM 444 CG GLU A 30 -5.416 -4.177 -8.465 1.00 0.00 C ATOM 445 CD GLU A 30 -5.105 -4.580 -9.908 1.00 0.00 C ATOM 446 OE1 GLU A 30 -6.031 -4.628 -10.702 1.00 0.00 O ATOM 447 OE2 GLU A 30 -3.947 -4.833 -10.195 1.00 0.00 O ATOM 0 H GLU A 30 -4.738 -3.614 -6.198 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.022 -1.105 -6.954 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.744 -2.175 -9.211 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.275 -2.351 -8.271 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.716 -4.659 -7.783 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.414 -4.516 -8.189 1.00 0.00 H new ATOM 454 N GLU A 31 -7.989 -3.572 -6.438 1.00 0.00 N ATOM 455 CA GLU A 31 -9.428 -3.971 -6.487 1.00 0.00 C ATOM 456 C GLU A 31 -10.022 -4.063 -5.074 1.00 0.00 C ATOM 457 O GLU A 31 -11.044 -4.691 -4.871 1.00 0.00 O ATOM 458 CB GLU A 31 -9.433 -5.345 -7.156 1.00 0.00 C ATOM 459 CG GLU A 31 -9.248 -5.180 -8.666 1.00 0.00 C ATOM 460 CD GLU A 31 -8.895 -6.532 -9.288 1.00 0.00 C ATOM 461 OE1 GLU A 31 -7.767 -6.963 -9.118 1.00 0.00 O ATOM 462 OE2 GLU A 31 -9.759 -7.114 -9.924 1.00 0.00 O ATOM 0 H GLU A 31 -7.404 -4.137 -5.822 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.031 -3.243 -7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.634 -5.963 -6.747 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.372 -5.859 -6.948 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.161 -4.789 -9.114 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.458 -4.457 -8.869 1.00 0.00 H new ATOM 469 N LEU A 32 -9.397 -3.441 -4.099 1.00 0.00 N ATOM 470 CA LEU A 32 -9.945 -3.497 -2.706 1.00 0.00 C ATOM 471 C LEU A 32 -11.334 -2.833 -2.676 1.00 0.00 C ATOM 472 O LEU A 32 -11.740 -2.233 -3.651 1.00 0.00 O ATOM 473 CB LEU A 32 -8.948 -2.712 -1.844 1.00 0.00 C ATOM 474 CG LEU A 32 -7.957 -3.665 -1.167 1.00 0.00 C ATOM 475 CD1 LEU A 32 -6.862 -2.841 -0.489 1.00 0.00 C ATOM 476 CD2 LEU A 32 -8.672 -4.519 -0.113 1.00 0.00 C ATOM 0 H LEU A 32 -8.538 -2.902 -4.207 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.063 -4.518 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.408 -1.996 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.484 -2.139 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.524 -4.324 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.151 -3.510 -0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.343 -2.240 -1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.310 -2.185 0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.955 -5.191 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.113 -3.870 0.643 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.457 -5.105 -0.591 1.00 0.00 H new ATOM 488 N PRO A 33 -12.030 -2.960 -1.566 1.00 0.00 N ATOM 489 CA PRO A 33 -13.380 -2.357 -1.458 1.00 0.00 C ATOM 490 C PRO A 33 -13.275 -0.854 -1.197 1.00 0.00 C ATOM 491 O PRO A 33 -12.195 -0.291 -1.188 1.00 0.00 O ATOM 492 CB PRO A 33 -13.998 -3.067 -0.257 1.00 0.00 C ATOM 493 CG PRO A 33 -12.839 -3.512 0.580 1.00 0.00 C ATOM 494 CD PRO A 33 -11.644 -3.660 -0.330 1.00 0.00 C ATOM 0 HA PRO A 33 -13.970 -2.471 -2.367 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.652 -2.398 0.302 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.605 -3.916 -0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.633 -2.785 1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.064 -4.458 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.751 -3.219 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.419 -4.709 -0.522 1.00 0.00 H new ATOM 502 N ASP A 34 -14.389 -0.203 -0.976 1.00 0.00 N ATOM 503 CA ASP A 34 -14.363 1.266 -0.706 1.00 0.00 C ATOM 504 C ASP A 34 -14.001 1.539 0.756 1.00 0.00 C ATOM 505 O ASP A 34 -13.635 2.645 1.111 1.00 0.00 O ATOM 506 CB ASP A 34 -15.777 1.757 -1.017 1.00 0.00 C ATOM 507 CG ASP A 34 -15.820 3.283 -0.926 1.00 0.00 C ATOM 508 OD1 ASP A 34 -15.058 3.920 -1.633 1.00 0.00 O ATOM 509 OD2 ASP A 34 -16.616 3.789 -0.151 1.00 0.00 O ATOM 0 H ASP A 34 -15.317 -0.627 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 34 -13.615 1.779 -1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.074 1.433 -2.014 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.487 1.320 -0.315 1.00 0.00 H new ATOM 514 N ASP A 35 -14.078 0.542 1.604 1.00 0.00 N ATOM 515 CA ASP A 35 -13.714 0.750 3.037 1.00 0.00 C ATOM 516 C ASP A 35 -12.207 1.026 3.169 1.00 0.00 C ATOM 517 O ASP A 35 -11.739 1.425 4.219 1.00 0.00 O ATOM 518 CB ASP A 35 -14.082 -0.557 3.743 1.00 0.00 C ATOM 519 CG ASP A 35 -15.593 -0.777 3.656 1.00 0.00 C ATOM 520 OD1 ASP A 35 -16.318 -0.029 4.291 1.00 0.00 O ATOM 521 OD2 ASP A 35 -15.999 -1.691 2.957 1.00 0.00 O ATOM 0 H ASP A 35 -14.377 -0.404 1.365 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.234 1.604 3.470 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -13.555 -1.392 3.282 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -13.769 -0.520 4.786 1.00 0.00 H new ATOM 526 N TRP A 36 -11.443 0.821 2.115 1.00 0.00 N ATOM 527 CA TRP A 36 -9.974 1.076 2.192 1.00 0.00 C ATOM 528 C TRP A 36 -9.631 2.387 1.480 1.00 0.00 C ATOM 529 O TRP A 36 -9.456 2.418 0.276 1.00 0.00 O ATOM 530 CB TRP A 36 -9.323 -0.110 1.471 1.00 0.00 C ATOM 531 CG TRP A 36 -8.041 -0.482 2.155 1.00 0.00 C ATOM 532 CD1 TRP A 36 -7.783 -1.686 2.719 1.00 0.00 C ATOM 533 CD2 TRP A 36 -6.842 0.325 2.354 1.00 0.00 C ATOM 534 NE1 TRP A 36 -6.508 -1.666 3.255 1.00 0.00 N ATOM 535 CE2 TRP A 36 -5.888 -0.450 3.055 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.492 1.641 2.001 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.634 0.061 3.394 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -5.233 2.158 2.339 1.00 0.00 C ATOM 539 CH2 TRP A 36 -4.305 1.371 3.034 1.00 0.00 C ATOM 0 H TRP A 36 -11.778 0.489 1.211 1.00 0.00 H new ATOM 0 HA TRP A 36 -9.625 1.168 3.220 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.003 -0.962 1.466 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.128 0.148 0.430 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.462 -2.525 2.746 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.079 -2.454 3.739 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -7.198 2.258 1.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.924 -0.551 3.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.977 3.170 2.062 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.337 1.776 3.291 1.00 0.00 H new ATOM 550 N VAL A 37 -9.520 3.467 2.215 1.00 0.00 N ATOM 551 CA VAL A 37 -9.171 4.778 1.585 1.00 0.00 C ATOM 552 C VAL A 37 -8.405 5.642 2.589 1.00 0.00 C ATOM 553 O VAL A 37 -8.951 6.093 3.578 1.00 0.00 O ATOM 554 CB VAL A 37 -10.505 5.442 1.213 1.00 0.00 C ATOM 555 CG1 VAL A 37 -10.236 6.781 0.515 1.00 0.00 C ATOM 556 CG2 VAL A 37 -11.289 4.534 0.263 1.00 0.00 C ATOM 0 H VAL A 37 -9.656 3.497 3.225 1.00 0.00 H new ATOM 0 HA VAL A 37 -8.538 4.651 0.706 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.084 5.608 2.121 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -11.184 7.251 0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -9.680 7.436 1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -9.653 6.609 -0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -12.234 5.010 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -10.706 4.365 -0.642 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -11.486 3.580 0.751 1.00 0.00 H new ATOM 687 N GLU A 47 -3.404 6.870 -5.158 1.00 0.00 N ATOM 688 CA GLU A 47 -2.541 7.694 -4.254 1.00 0.00 C ATOM 689 C GLU A 47 -1.410 6.845 -3.651 1.00 0.00 C ATOM 690 O GLU A 47 -0.396 7.371 -3.229 1.00 0.00 O ATOM 691 CB GLU A 47 -3.477 8.223 -3.159 1.00 0.00 C ATOM 692 CG GLU A 47 -4.109 7.058 -2.390 1.00 0.00 C ATOM 693 CD GLU A 47 -4.000 7.300 -0.880 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.031 7.911 -0.464 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.892 6.869 -0.168 1.00 0.00 O ATOM 0 HA GLU A 47 -2.057 8.508 -4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.920 8.861 -2.473 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.258 8.839 -3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.156 6.951 -2.674 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.610 6.125 -2.653 1.00 0.00 H new ATOM 702 N PHE A 48 -1.569 5.544 -3.611 1.00 0.00 N ATOM 703 CA PHE A 48 -0.496 4.668 -3.040 1.00 0.00 C ATOM 704 C PHE A 48 0.563 4.370 -4.108 1.00 0.00 C ATOM 705 O PHE A 48 0.552 4.948 -5.180 1.00 0.00 O ATOM 706 CB PHE A 48 -1.207 3.376 -2.626 1.00 0.00 C ATOM 707 CG PHE A 48 -1.698 3.453 -1.193 1.00 0.00 C ATOM 708 CD1 PHE A 48 -2.233 4.642 -0.662 1.00 0.00 C ATOM 709 CD2 PHE A 48 -1.633 2.305 -0.395 1.00 0.00 C ATOM 710 CE1 PHE A 48 -2.695 4.671 0.654 1.00 0.00 C ATOM 711 CE2 PHE A 48 -2.091 2.340 0.925 1.00 0.00 C ATOM 712 CZ PHE A 48 -2.622 3.524 1.449 1.00 0.00 C ATOM 0 H PHE A 48 -2.395 5.050 -3.949 1.00 0.00 H new ATOM 0 HA PHE A 48 0.014 5.140 -2.200 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.050 3.193 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.525 2.532 -2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.286 5.531 -1.273 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -1.228 1.390 -0.800 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.110 5.582 1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.035 1.454 1.540 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.976 3.551 2.469 1.00 0.00 H new ATOM 722 N GLU A 49 1.471 3.468 -3.826 1.00 0.00 N ATOM 723 CA GLU A 49 2.525 3.119 -4.815 1.00 0.00 C ATOM 724 C GLU A 49 3.131 1.752 -4.479 1.00 0.00 C ATOM 725 O GLU A 49 3.688 1.560 -3.417 1.00 0.00 O ATOM 726 CB GLU A 49 3.574 4.226 -4.689 1.00 0.00 C ATOM 727 CG GLU A 49 4.060 4.633 -6.082 1.00 0.00 C ATOM 728 CD GLU A 49 4.818 3.468 -6.720 1.00 0.00 C ATOM 729 OE1 GLU A 49 5.982 3.295 -6.395 1.00 0.00 O ATOM 730 OE2 GLU A 49 4.223 2.768 -7.521 1.00 0.00 O ATOM 0 H GLU A 49 1.523 2.957 -2.945 1.00 0.00 H new ATOM 0 HA GLU A 49 2.134 3.050 -5.830 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.148 5.088 -4.175 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.414 3.879 -4.087 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.212 4.914 -6.707 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.708 5.507 -6.012 1.00 0.00 H new ATOM 737 N LYS A 50 3.025 0.802 -5.377 1.00 0.00 N ATOM 738 CA LYS A 50 3.592 -0.562 -5.111 1.00 0.00 C ATOM 739 C LYS A 50 5.081 -0.470 -4.756 1.00 0.00 C ATOM 740 O LYS A 50 5.716 0.546 -4.963 1.00 0.00 O ATOM 741 CB LYS A 50 3.407 -1.342 -6.414 1.00 0.00 C ATOM 742 CG LYS A 50 1.959 -1.813 -6.531 1.00 0.00 C ATOM 743 CD LYS A 50 1.794 -2.632 -7.812 1.00 0.00 C ATOM 744 CE LYS A 50 1.417 -1.704 -8.970 1.00 0.00 C ATOM 745 NZ LYS A 50 2.257 -2.154 -10.114 1.00 0.00 N ATOM 0 H LYS A 50 2.570 0.910 -6.284 1.00 0.00 H new ATOM 0 HA LYS A 50 3.094 -1.046 -4.271 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.665 -0.712 -7.266 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.081 -2.198 -6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.690 -2.416 -5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.286 -0.956 -6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.721 -3.158 -8.041 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.023 -3.390 -7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.356 -1.779 -9.206 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.615 -0.662 -8.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.794 -1.894 -11.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.190 -1.697 -10.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.375 -3.186 -10.073 1.00 0.00 H new ATOM 759 N LEU A 51 5.634 -1.530 -4.223 1.00 0.00 N ATOM 760 CA LEU A 51 7.080 -1.521 -3.846 1.00 0.00 C ATOM 761 C LEU A 51 7.956 -1.849 -5.062 1.00 0.00 C ATOM 762 O LEU A 51 9.121 -1.501 -5.107 1.00 0.00 O ATOM 763 CB LEU A 51 7.217 -2.610 -2.781 1.00 0.00 C ATOM 764 CG LEU A 51 8.516 -2.403 -2.002 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.320 -2.864 -0.557 1.00 0.00 C ATOM 766 CD2 LEU A 51 9.636 -3.220 -2.649 1.00 0.00 C ATOM 0 H LEU A 51 5.144 -2.404 -4.032 1.00 0.00 H new ATOM 0 HA LEU A 51 7.401 -0.545 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.365 -2.578 -2.102 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.215 -3.594 -3.250 1.00 0.00 H new ATOM 0 HG LEU A 51 8.783 -1.346 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.245 -2.717 0.000 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.522 -2.283 -0.095 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.053 -3.921 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.562 -3.072 -2.093 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.370 -4.277 -2.636 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.775 -2.894 -3.680 1.00 0.00 H new ATOM 778 N GLU A 52 7.406 -2.521 -6.046 1.00 0.00 N ATOM 779 CA GLU A 52 8.202 -2.883 -7.262 1.00 0.00 C ATOM 780 C GLU A 52 8.873 -1.644 -7.877 1.00 0.00 C ATOM 781 O GLU A 52 9.854 -1.755 -8.588 1.00 0.00 O ATOM 782 CB GLU A 52 7.196 -3.495 -8.246 1.00 0.00 C ATOM 783 CG GLU A 52 6.068 -2.496 -8.541 1.00 0.00 C ATOM 784 CD GLU A 52 5.798 -2.447 -10.047 1.00 0.00 C ATOM 785 OE1 GLU A 52 5.864 -3.491 -10.676 1.00 0.00 O ATOM 786 OE2 GLU A 52 5.532 -1.366 -10.546 1.00 0.00 O ATOM 0 H GLU A 52 6.436 -2.835 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 52 9.005 -3.577 -7.016 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.702 -3.767 -9.172 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.780 -4.412 -7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.163 -2.789 -8.009 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.344 -1.505 -8.179 1.00 0.00 H new