USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 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 21 SER OG : rot -85:sc= 0.316 USER MOD Set 1.2: A 22 HIS : no HD1:sc= 0.675 K(o=0.99,f=-2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -3.06! (180deg=-4.73!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.1! C(o=-2.1!,f=-4.1!) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0424 (180deg=-0.462) USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= -0.343! (180deg=-1.04) USER MOD Single : A 31 LYS NZ :NH3+ -163:sc= -0.0352 (180deg=-0.379) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0899 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -4.17! C(o=-4.2!,f=-5.6!) USER MOD Single : A 40 LYS NZ :NH3+ 140:sc= -2.67 (180deg=-4.72!) USER MOD Single : A 45 ASN : amide:sc= -1.18! K(o=-1.2!,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.558 -1.792 0.932 1.00 0.00 N ATOM 22 CA ALA A 2 -11.832 -0.365 0.854 1.00 0.00 C ATOM 23 C ALA A 2 -11.167 0.359 2.029 1.00 0.00 C ATOM 24 O ALA A 2 -10.604 1.440 1.870 1.00 0.00 O ATOM 25 CB ALA A 2 -13.344 -0.127 0.888 1.00 0.00 C ATOM 0 HA ALA A 2 -11.427 0.026 -0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.545 0.943 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.811 -0.631 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.754 -0.523 1.817 1.00 0.00 H new ATOM 31 N GLY A 3 -11.228 -0.243 3.212 1.00 0.00 N ATOM 32 CA GLY A 3 -10.614 0.366 4.388 1.00 0.00 C ATOM 33 C GLY A 3 -9.110 0.504 4.181 1.00 0.00 C ATOM 34 O GLY A 3 -8.528 1.527 4.528 1.00 0.00 O ATOM 0 H GLY A 3 -11.688 -1.137 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.055 1.346 4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.813 -0.244 5.269 1.00 0.00 H new ATOM 38 N LEU A 4 -8.511 -0.525 3.603 1.00 0.00 N ATOM 39 CA LEU A 4 -7.078 -0.538 3.340 1.00 0.00 C ATOM 40 C LEU A 4 -6.717 0.617 2.415 1.00 0.00 C ATOM 41 O LEU A 4 -5.732 1.335 2.648 1.00 0.00 O ATOM 42 CB LEU A 4 -6.753 -1.920 2.723 1.00 0.00 C ATOM 43 CG LEU A 4 -5.265 -2.141 2.352 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.003 -1.706 0.909 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.308 -1.406 3.299 1.00 0.00 C ATOM 0 H LEU A 4 -8.999 -1.370 3.304 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.489 -0.400 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.055 -2.695 3.428 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.358 -2.052 1.826 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.070 -3.209 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.953 -1.868 0.665 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.627 -2.291 0.234 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.242 -0.648 0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.279 -1.594 2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.508 -0.335 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.457 -1.765 4.317 1.00 0.00 H new ATOM 57 N LEU A 5 -7.522 0.798 1.376 1.00 0.00 N ATOM 58 CA LEU A 5 -7.292 1.878 0.431 1.00 0.00 C ATOM 59 C LEU A 5 -7.425 3.229 1.109 1.00 0.00 C ATOM 60 O LEU A 5 -6.611 4.120 0.892 1.00 0.00 O ATOM 61 CB LEU A 5 -8.294 1.779 -0.714 1.00 0.00 C ATOM 62 CG LEU A 5 -7.992 0.542 -1.559 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.102 0.353 -2.606 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.632 0.713 -2.253 1.00 0.00 C ATOM 0 H LEU A 5 -8.333 0.215 1.169 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.278 1.786 0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.308 1.722 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.243 2.675 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.954 -0.339 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.887 -0.529 -3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.060 0.223 -2.102 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.147 1.231 -3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.417 -0.170 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.660 1.593 -2.896 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.853 0.837 -1.501 1.00 0.00 H new ATOM 76 N ARG A 6 -8.448 3.382 1.933 1.00 0.00 N ATOM 77 CA ARG A 6 -8.662 4.649 2.633 1.00 0.00 C ATOM 78 C ARG A 6 -7.471 4.971 3.519 1.00 0.00 C ATOM 79 O ARG A 6 -7.029 6.117 3.567 1.00 0.00 O ATOM 80 CB ARG A 6 -9.937 4.576 3.481 1.00 0.00 C ATOM 81 CG ARG A 6 -10.237 5.938 4.144 1.00 0.00 C ATOM 82 CD ARG A 6 -9.698 5.975 5.585 1.00 0.00 C ATOM 83 NE ARG A 6 -10.084 7.229 6.237 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.593 7.560 7.424 1.00 0.00 C ATOM 85 NH1 ARG A 6 -9.923 8.699 7.975 1.00 0.00 N ATOM 86 NH2 ARG A 6 -8.786 6.740 8.039 1.00 0.00 N ATOM 0 H ARG A 6 -9.138 2.659 2.136 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.773 5.440 1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.778 4.279 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.825 3.810 4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.783 6.739 3.561 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.312 6.116 4.148 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.089 5.128 6.149 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.612 5.880 5.578 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.740 7.857 5.771 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.559 9.334 7.492 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.545 8.952 8.888 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.536 5.850 7.607 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.405 6.988 8.952 1.00 0.00 H new ATOM 100 N PHE A 7 -6.978 3.966 4.234 1.00 0.00 N ATOM 101 CA PHE A 7 -5.854 4.157 5.134 1.00 0.00 C ATOM 102 C PHE A 7 -4.636 4.648 4.364 1.00 0.00 C ATOM 103 O PHE A 7 -3.965 5.597 4.776 1.00 0.00 O ATOM 104 CB PHE A 7 -5.528 2.833 5.823 1.00 0.00 C ATOM 105 CG PHE A 7 -4.457 3.043 6.864 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.130 2.702 6.580 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.794 3.555 8.122 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.140 2.868 7.558 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.805 3.725 9.095 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.480 3.378 8.815 1.00 0.00 C ATOM 0 H PHE A 7 -7.341 3.013 4.206 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.119 4.905 5.881 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.425 2.426 6.289 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.192 2.103 5.086 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.869 2.311 5.608 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.818 3.819 8.341 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.116 2.602 7.341 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.065 4.125 10.064 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.718 3.504 9.570 1.00 0.00 H new ATOM 120 N LEU A 8 -4.359 4.010 3.240 1.00 0.00 N ATOM 121 CA LEU A 8 -3.210 4.410 2.447 1.00 0.00 C ATOM 122 C LEU A 8 -3.373 5.844 1.950 1.00 0.00 C ATOM 123 O LEU A 8 -2.416 6.605 1.970 1.00 0.00 O ATOM 124 CB LEU A 8 -3.021 3.465 1.261 1.00 0.00 C ATOM 125 CG LEU A 8 -2.536 2.088 1.750 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.884 1.027 0.703 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.008 2.095 1.955 1.00 0.00 C ATOM 0 H LEU A 8 -4.899 3.231 2.863 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.325 4.358 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.961 3.356 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.298 3.886 0.563 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.026 1.864 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.542 0.051 1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.964 1.002 0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.395 1.272 -0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.683 1.114 2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.515 2.329 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.744 2.847 2.698 1.00 0.00 H new ATOM 139 N LEU A 9 -4.575 6.196 1.509 1.00 0.00 N ATOM 140 CA LEU A 9 -4.833 7.552 1.007 1.00 0.00 C ATOM 141 C LEU A 9 -4.637 8.591 2.105 1.00 0.00 C ATOM 142 O LEU A 9 -4.033 9.641 1.874 1.00 0.00 O ATOM 143 CB LEU A 9 -6.263 7.647 0.495 1.00 0.00 C ATOM 144 CG LEU A 9 -6.524 9.034 -0.120 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.625 9.240 -1.347 1.00 0.00 C ATOM 146 CD2 LEU A 9 -7.995 9.131 -0.540 1.00 0.00 C ATOM 0 H LEU A 9 -5.382 5.573 1.486 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.127 7.751 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.441 6.872 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.961 7.468 1.313 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.300 9.804 0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.815 10.223 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.579 9.171 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.841 8.472 -2.089 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.185 10.112 -0.976 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.215 8.358 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.633 8.993 0.333 1.00 0.00 H new ATOM 158 N SER A 10 -5.148 8.300 3.294 1.00 0.00 N ATOM 159 CA SER A 10 -5.014 9.231 4.403 1.00 0.00 C ATOM 160 C SER A 10 -3.544 9.452 4.725 1.00 0.00 C ATOM 161 O SER A 10 -3.129 10.568 5.037 1.00 0.00 O ATOM 162 CB SER A 10 -5.724 8.683 5.640 1.00 0.00 C ATOM 163 OG SER A 10 -5.616 9.626 6.701 1.00 0.00 O ATOM 0 H SER A 10 -5.651 7.440 3.512 1.00 0.00 H new ATOM 0 HA SER A 10 -5.469 10.179 4.116 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.773 8.489 5.416 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.281 7.732 5.937 1.00 0.00 H new ATOM 0 HG SER A 10 -6.072 9.278 7.496 1.00 0.00 H new ATOM 169 N LYS A 11 -2.751 8.386 4.664 1.00 0.00 N ATOM 170 CA LYS A 11 -1.324 8.516 4.968 1.00 0.00 C ATOM 171 C LYS A 11 -0.583 9.260 3.854 1.00 0.00 C ATOM 172 O LYS A 11 0.247 10.131 4.125 1.00 0.00 O ATOM 173 CB LYS A 11 -0.701 7.132 5.161 1.00 0.00 C ATOM 174 CG LYS A 11 -1.303 6.442 6.394 1.00 0.00 C ATOM 175 CD LYS A 11 -0.857 7.160 7.676 1.00 0.00 C ATOM 176 CE LYS A 11 -0.974 6.213 8.872 1.00 0.00 C ATOM 177 NZ LYS A 11 -2.411 5.951 9.158 1.00 0.00 N ATOM 0 H LYS A 11 -3.058 7.446 4.414 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.230 9.093 5.888 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.873 6.522 4.274 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.379 7.225 5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.391 6.446 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.989 5.399 6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.173 7.502 7.572 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.472 8.045 7.840 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.458 5.277 8.660 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.492 6.652 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.624 6.218 10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.002 6.512 8.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.613 4.940 9.022 1.00 0.00 H new ATOM 191 N GLY A 12 -0.885 8.925 2.611 1.00 0.00 N ATOM 192 CA GLY A 12 -0.240 9.576 1.477 1.00 0.00 C ATOM 193 C GLY A 12 -0.958 9.251 0.173 1.00 0.00 C ATOM 194 O GLY A 12 -1.612 8.215 0.054 1.00 0.00 O ATOM 0 H GLY A 12 -1.568 8.211 2.359 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.231 10.655 1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.799 9.254 1.413 1.00 0.00 H new ATOM 198 N ARG A 13 -0.816 10.137 -0.806 1.00 0.00 N ATOM 199 CA ARG A 13 -1.430 9.949 -2.113 1.00 0.00 C ATOM 200 C ARG A 13 -0.635 8.925 -2.910 1.00 0.00 C ATOM 201 O ARG A 13 -1.173 8.164 -3.712 1.00 0.00 O ATOM 202 CB ARG A 13 -1.465 11.290 -2.852 1.00 0.00 C ATOM 203 CG ARG A 13 -2.500 12.201 -2.186 1.00 0.00 C ATOM 204 CD ARG A 13 -2.572 13.542 -2.920 1.00 0.00 C ATOM 205 NE ARG A 13 -3.528 14.428 -2.254 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.822 14.398 -2.563 1.00 0.00 C ATOM 207 NH1 ARG A 13 -5.664 15.218 -1.976 1.00 0.00 N ATOM 208 NH2 ARG A 13 -5.249 13.538 -3.448 1.00 0.00 N ATOM 0 H ARG A 13 -0.277 10.998 -0.717 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.449 9.582 -1.993 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.481 11.758 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.719 11.135 -3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.478 11.720 -2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.234 12.363 -1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.587 14.007 -2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.872 13.383 -3.956 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.197 15.079 -1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.327 15.882 -1.279 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.655 15.190 -2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.593 12.898 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.239 13.506 -3.692 1.00 0.00 H new ATOM 222 N ALA A 14 0.666 8.933 -2.684 1.00 0.00 N ATOM 223 CA ALA A 14 1.565 8.028 -3.380 1.00 0.00 C ATOM 224 C ALA A 14 1.223 6.567 -3.088 1.00 0.00 C ATOM 225 O ALA A 14 1.190 5.733 -3.994 1.00 0.00 O ATOM 226 CB ALA A 14 3.002 8.324 -2.954 1.00 0.00 C ATOM 0 H ALA A 14 1.126 9.558 -2.022 1.00 0.00 H new ATOM 0 HA ALA A 14 1.454 8.185 -4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.682 7.648 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.252 9.354 -3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.099 8.181 -1.878 1.00 0.00 H new ATOM 232 N LEU A 15 0.968 6.265 -1.825 1.00 0.00 N ATOM 233 CA LEU A 15 0.638 4.908 -1.433 1.00 0.00 C ATOM 234 C LEU A 15 -0.650 4.452 -2.124 1.00 0.00 C ATOM 235 O LEU A 15 -0.746 3.317 -2.599 1.00 0.00 O ATOM 236 CB LEU A 15 0.432 4.864 0.075 1.00 0.00 C ATOM 237 CG LEU A 15 1.612 5.527 0.797 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.260 5.709 2.279 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.865 4.652 0.668 1.00 0.00 C ATOM 0 H LEU A 15 0.983 6.938 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 15 1.453 4.246 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.495 5.374 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.331 3.830 0.404 1.00 0.00 H new ATOM 0 HG LEU A 15 1.812 6.499 0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.096 6.180 2.796 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.376 6.340 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.058 4.736 2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.698 5.131 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.675 3.676 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.114 4.527 -0.386 1.00 0.00 H new ATOM 251 N TYR A 16 -1.634 5.351 -2.180 1.00 0.00 N ATOM 252 CA TYR A 16 -2.915 5.044 -2.820 1.00 0.00 C ATOM 253 C TYR A 16 -2.718 4.735 -4.297 1.00 0.00 C ATOM 254 O TYR A 16 -3.288 3.783 -4.829 1.00 0.00 O ATOM 255 CB TYR A 16 -3.877 6.225 -2.691 1.00 0.00 C ATOM 256 CG TYR A 16 -5.151 5.912 -3.440 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.400 6.507 -4.684 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.086 5.029 -2.889 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.586 6.221 -5.371 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.269 4.744 -3.577 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.518 5.343 -4.819 1.00 0.00 C ATOM 262 OH TYR A 16 -8.684 5.068 -5.500 1.00 0.00 O ATOM 0 H TYR A 16 -1.570 6.292 -1.793 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.334 4.172 -2.317 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.096 6.418 -1.641 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.418 7.129 -3.092 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.678 7.186 -5.113 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.894 4.567 -1.932 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.779 6.681 -6.329 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.991 4.062 -3.151 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.225 4.437 -4.981 1.00 0.00 H new ATOM 272 N ASN A 17 -1.918 5.564 -4.958 1.00 0.00 N ATOM 273 CA ASN A 17 -1.657 5.383 -6.378 1.00 0.00 C ATOM 274 C ASN A 17 -0.989 4.028 -6.618 1.00 0.00 C ATOM 275 O ASN A 17 -1.352 3.310 -7.543 1.00 0.00 O ATOM 276 CB ASN A 17 -0.758 6.516 -6.899 1.00 0.00 C ATOM 277 CG ASN A 17 -0.469 6.318 -8.385 1.00 0.00 C ATOM 278 OD1 ASN A 17 -0.737 5.250 -8.931 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.066 7.293 -9.074 1.00 0.00 N ATOM 0 H ASN A 17 -1.443 6.362 -4.536 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.604 5.410 -6.918 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.245 7.478 -6.741 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.177 6.535 -6.339 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.262 7.168 -10.067 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.287 8.178 -8.618 1.00 0.00 H new ATOM 286 N TRP A 18 -0.026 3.683 -5.776 1.00 0.00 N ATOM 287 CA TRP A 18 0.668 2.415 -5.915 1.00 0.00 C ATOM 288 C TRP A 18 -0.301 1.243 -5.783 1.00 0.00 C ATOM 289 O TRP A 18 -0.238 0.282 -6.555 1.00 0.00 O ATOM 290 CB TRP A 18 1.749 2.312 -4.841 1.00 0.00 C ATOM 291 CG TRP A 18 2.314 0.934 -4.834 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.906 -0.052 -4.009 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.368 0.370 -5.659 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.641 -1.190 -4.277 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.555 -0.979 -5.287 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.171 0.890 -6.687 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.505 -1.784 -5.907 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.129 0.082 -7.314 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.295 -1.253 -6.926 1.00 0.00 C ATOM 0 H TRP A 18 0.290 4.259 -4.996 1.00 0.00 H new ATOM 0 HA TRP A 18 1.121 2.373 -6.905 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.538 3.039 -5.034 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.329 2.549 -3.864 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.131 0.034 -3.261 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.522 -2.077 -3.788 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.050 1.918 -6.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.630 -2.812 -5.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.743 0.492 -8.102 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.034 -1.871 -7.415 1.00 0.00 H new ATOM 310 N ALA A 19 -1.184 1.319 -4.789 1.00 0.00 N ATOM 311 CA ALA A 19 -2.148 0.245 -4.554 1.00 0.00 C ATOM 312 C ALA A 19 -3.067 0.073 -5.752 1.00 0.00 C ATOM 313 O ALA A 19 -3.368 -1.051 -6.154 1.00 0.00 O ATOM 314 CB ALA A 19 -2.993 0.549 -3.312 1.00 0.00 C ATOM 0 H ALA A 19 -1.252 2.103 -4.140 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.589 -0.678 -4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.706 -0.260 -3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.342 0.639 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.533 1.485 -3.459 1.00 0.00 H new ATOM 320 N LYS A 20 -3.506 1.194 -6.316 1.00 0.00 N ATOM 321 CA LYS A 20 -4.393 1.165 -7.473 1.00 0.00 C ATOM 322 C LYS A 20 -3.685 0.547 -8.677 1.00 0.00 C ATOM 323 O LYS A 20 -4.268 -0.248 -9.416 1.00 0.00 O ATOM 324 CB LYS A 20 -4.838 2.590 -7.821 1.00 0.00 C ATOM 325 CG LYS A 20 -5.886 2.537 -8.936 1.00 0.00 C ATOM 326 CD LYS A 20 -6.418 3.947 -9.206 1.00 0.00 C ATOM 327 CE LYS A 20 -7.487 3.888 -10.298 1.00 0.00 C ATOM 328 NZ LYS A 20 -6.883 3.391 -11.568 1.00 0.00 N ATOM 0 H LYS A 20 -3.263 2.130 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.264 0.558 -7.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.253 3.079 -6.940 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.981 3.183 -8.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.446 2.123 -9.843 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.705 1.877 -8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.838 4.370 -8.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.603 4.602 -9.515 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.300 3.231 -9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.918 4.877 -10.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.504 3.633 -12.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.952 3.834 -11.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.770 2.358 -11.518 1.00 0.00 H new ATOM 342 N SER A 21 -2.426 0.951 -8.880 1.00 0.00 N ATOM 343 CA SER A 21 -1.628 0.468 -10.003 1.00 0.00 C ATOM 344 C SER A 21 -1.399 -1.033 -9.934 1.00 0.00 C ATOM 345 O SER A 21 -1.467 -1.715 -10.954 1.00 0.00 O ATOM 346 CB SER A 21 -0.278 1.177 -10.044 1.00 0.00 C ATOM 347 OG SER A 21 0.605 0.459 -10.901 1.00 0.00 O ATOM 0 H SER A 21 -1.940 1.614 -8.276 1.00 0.00 H new ATOM 0 HA SER A 21 -2.191 0.689 -10.910 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.402 2.199 -10.404 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.143 1.241 -9.041 1.00 0.00 H new ATOM 0 HG SER A 21 1.031 -0.266 -10.398 1.00 0.00 H new ATOM 353 N HIS A 22 -1.107 -1.550 -8.739 1.00 0.00 N ATOM 354 CA HIS A 22 -0.864 -2.983 -8.579 1.00 0.00 C ATOM 355 C HIS A 22 -1.776 -3.560 -7.510 1.00 0.00 C ATOM 356 O HIS A 22 -1.393 -3.661 -6.346 1.00 0.00 O ATOM 357 CB HIS A 22 0.596 -3.235 -8.191 1.00 0.00 C ATOM 358 CG HIS A 22 1.474 -2.981 -9.381 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.923 -1.712 -9.706 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.985 -3.819 -10.346 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.671 -1.817 -10.822 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.740 -3.080 -11.255 1.00 0.00 N ATOM 0 H HIS A 22 -1.034 -1.006 -7.879 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.074 -3.472 -9.530 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.883 -2.583 -7.366 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.721 -4.261 -7.844 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.825 -4.886 -10.392 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.156 -0.983 -11.307 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.238 -3.428 -12.074 1.00 0.00 H new ATOM 371 N VAL A 23 -2.980 -3.948 -7.916 1.00 0.00 N ATOM 372 CA VAL A 23 -3.941 -4.536 -6.986 1.00 0.00 C ATOM 373 C VAL A 23 -3.404 -5.867 -6.480 1.00 0.00 C ATOM 374 O VAL A 23 -3.767 -6.358 -5.408 1.00 0.00 O ATOM 375 CB VAL A 23 -5.290 -4.742 -7.668 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.838 -3.393 -8.111 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.112 -5.640 -8.891 1.00 0.00 C ATOM 0 H VAL A 23 -3.314 -3.867 -8.876 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.082 -3.857 -6.145 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.984 -5.211 -6.970 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.802 -3.535 -8.599 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.963 -2.748 -7.241 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.142 -2.929 -8.810 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.076 -5.787 -9.378 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.420 -5.170 -9.590 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.712 -6.605 -8.579 1.00 0.00 H new ATOM 387 N GLY A 24 -2.526 -6.452 -7.275 1.00 0.00 N ATOM 388 CA GLY A 24 -1.921 -7.722 -6.923 1.00 0.00 C ATOM 389 C GLY A 24 -1.071 -7.575 -5.663 1.00 0.00 C ATOM 390 O GLY A 24 -1.089 -8.436 -4.793 1.00 0.00 O ATOM 0 H GLY A 24 -2.217 -6.068 -8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.698 -8.469 -6.760 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.303 -8.079 -7.747 1.00 0.00 H new ATOM 394 N LYS A 25 -0.336 -6.474 -5.549 1.00 0.00 N ATOM 395 CA LYS A 25 0.492 -6.257 -4.368 1.00 0.00 C ATOM 396 C LYS A 25 -0.382 -6.195 -3.112 1.00 0.00 C ATOM 397 O LYS A 25 -0.026 -6.743 -2.060 1.00 0.00 O ATOM 398 CB LYS A 25 1.268 -4.939 -4.513 1.00 0.00 C ATOM 399 CG LYS A 25 2.259 -5.038 -5.682 1.00 0.00 C ATOM 400 CD LYS A 25 3.584 -5.630 -5.192 1.00 0.00 C ATOM 401 CE LYS A 25 4.486 -5.930 -6.390 1.00 0.00 C ATOM 402 NZ LYS A 25 4.826 -4.658 -7.092 1.00 0.00 N ATOM 0 H LYS A 25 -0.296 -5.730 -6.246 1.00 0.00 H new ATOM 0 HA LYS A 25 1.193 -7.087 -4.275 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.574 -4.116 -4.683 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.803 -4.719 -3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.842 -5.662 -6.472 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.428 -4.051 -6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.079 -4.931 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.399 -6.543 -4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.397 -6.428 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.983 -6.612 -7.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.579 -4.740 -8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.291 -3.874 -6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.845 -4.472 -7.000 1.00 0.00 H new ATOM 416 N VAL A 26 -1.526 -5.517 -3.241 1.00 0.00 N ATOM 417 CA VAL A 26 -2.459 -5.364 -2.132 1.00 0.00 C ATOM 418 C VAL A 26 -2.942 -6.723 -1.665 1.00 0.00 C ATOM 419 O VAL A 26 -2.957 -7.024 -0.464 1.00 0.00 O ATOM 420 CB VAL A 26 -3.655 -4.519 -2.584 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.747 -4.530 -1.513 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.197 -3.076 -2.821 1.00 0.00 C ATOM 0 H VAL A 26 -1.825 -5.066 -4.106 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.952 -4.867 -1.305 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.056 -4.939 -3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.590 -3.926 -1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.079 -5.554 -1.342 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.351 -4.118 -0.585 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.046 -2.473 -3.143 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.791 -2.667 -1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.428 -3.061 -3.593 1.00 0.00 H new ATOM 432 N TRP A 27 -3.323 -7.542 -2.637 1.00 0.00 N ATOM 433 CA TRP A 27 -3.801 -8.885 -2.355 1.00 0.00 C ATOM 434 C TRP A 27 -2.710 -9.711 -1.673 1.00 0.00 C ATOM 435 O TRP A 27 -2.972 -10.434 -0.716 1.00 0.00 O ATOM 436 CB TRP A 27 -4.229 -9.574 -3.656 1.00 0.00 C ATOM 437 CG TRP A 27 -5.575 -9.068 -4.074 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.964 -7.776 -4.044 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.715 -9.827 -4.582 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.266 -7.689 -4.509 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.772 -8.926 -4.848 1.00 0.00 C ATOM 442 CE3 TRP A 27 -6.933 -11.194 -4.834 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.000 -9.362 -5.346 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.171 -11.638 -5.337 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.202 -10.723 -5.590 1.00 0.00 C ATOM 0 H TRP A 27 -3.309 -7.298 -3.627 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.658 -8.812 -1.685 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.497 -9.380 -4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.264 -10.654 -3.513 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.359 -6.945 -3.712 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.787 -6.816 -4.591 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.146 -11.907 -4.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.790 -8.652 -5.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.327 -12.689 -5.529 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.151 -11.069 -5.973 1.00 0.00 H new ATOM 456 N GLU A 28 -1.487 -9.607 -2.187 1.00 0.00 N ATOM 457 CA GLU A 28 -0.357 -10.348 -1.645 1.00 0.00 C ATOM 458 C GLU A 28 -0.105 -10.011 -0.179 1.00 0.00 C ATOM 459 O GLU A 28 0.101 -10.914 0.633 1.00 0.00 O ATOM 460 CB GLU A 28 0.895 -10.012 -2.460 1.00 0.00 C ATOM 461 CG GLU A 28 1.900 -11.159 -2.373 1.00 0.00 C ATOM 462 CD GLU A 28 2.384 -11.311 -0.937 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.553 -10.298 -0.279 1.00 0.00 O ATOM 464 OE2 GLU A 28 2.575 -12.439 -0.515 1.00 0.00 O ATOM 0 H GLU A 28 -1.255 -9.012 -2.983 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.589 -11.411 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.624 -9.833 -3.501 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.346 -9.093 -2.086 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.438 -12.086 -2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.745 -10.965 -3.033 1.00 0.00 H new ATOM 471 N TRP A 29 -0.116 -8.722 0.163 1.00 0.00 N ATOM 472 CA TRP A 29 0.129 -8.337 1.551 1.00 0.00 C ATOM 473 C TRP A 29 -0.993 -8.831 2.448 1.00 0.00 C ATOM 474 O TRP A 29 -0.742 -9.286 3.566 1.00 0.00 O ATOM 475 CB TRP A 29 0.264 -6.818 1.726 1.00 0.00 C ATOM 476 CG TRP A 29 1.158 -6.214 0.687 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.812 -5.155 -0.076 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.524 -6.566 0.297 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.845 -4.862 -0.940 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.923 -5.697 -0.750 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.443 -7.544 0.720 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.177 -5.795 -1.350 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.705 -7.640 0.118 1.00 0.00 C ATOM 484 CH2 TRP A 29 5.070 -6.771 -0.916 1.00 0.00 C ATOM 0 H TRP A 29 -0.286 -7.949 -0.480 1.00 0.00 H new ATOM 0 HA TRP A 29 1.074 -8.800 1.835 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.722 -6.357 1.669 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.661 -6.601 2.718 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.126 -4.622 -0.018 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.815 -4.117 -1.636 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.174 -8.225 1.514 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.454 -5.119 -2.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.403 -8.392 0.456 1.00 0.00 H new ATOM 0 HH2 TRP A 29 6.043 -6.857 -1.377 1.00 0.00 H new ATOM 495 N LEU A 30 -2.233 -8.753 1.962 1.00 0.00 N ATOM 496 CA LEU A 30 -3.363 -9.213 2.768 1.00 0.00 C ATOM 497 C LEU A 30 -3.244 -10.707 3.032 1.00 0.00 C ATOM 498 O LEU A 30 -3.470 -11.165 4.150 1.00 0.00 O ATOM 499 CB LEU A 30 -4.706 -8.889 2.084 1.00 0.00 C ATOM 500 CG LEU A 30 -5.214 -7.499 2.504 1.00 0.00 C ATOM 501 CD1 LEU A 30 -4.345 -6.398 1.885 1.00 0.00 C ATOM 502 CD2 LEU A 30 -6.661 -7.339 2.027 1.00 0.00 C ATOM 0 H LEU A 30 -2.476 -8.387 1.042 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.340 -8.683 3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.585 -8.925 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.445 -9.646 2.348 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.162 -7.410 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.720 -5.422 2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.315 -6.514 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.381 -6.474 0.798 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.034 -6.357 2.318 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.699 -7.434 0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.281 -8.112 2.481 1.00 0.00 H new ATOM 514 N LYS A 31 -2.886 -11.474 2.011 1.00 0.00 N ATOM 515 CA LYS A 31 -2.739 -12.907 2.193 1.00 0.00 C ATOM 516 C LYS A 31 -1.618 -13.207 3.192 1.00 0.00 C ATOM 517 O LYS A 31 -1.764 -14.060 4.067 1.00 0.00 O ATOM 518 CB LYS A 31 -2.430 -13.568 0.854 1.00 0.00 C ATOM 519 CG LYS A 31 -3.665 -13.488 -0.052 1.00 0.00 C ATOM 520 CD LYS A 31 -3.347 -14.120 -1.410 1.00 0.00 C ATOM 521 CE LYS A 31 -4.552 -13.964 -2.338 1.00 0.00 C ATOM 522 NZ LYS A 31 -5.684 -14.771 -1.805 1.00 0.00 N ATOM 0 H LYS A 31 -2.696 -11.135 1.068 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.673 -13.308 2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.584 -13.072 0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.145 -14.609 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -4.504 -14.005 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.965 -12.448 -0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.471 -13.642 -1.850 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.105 -15.175 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.839 -12.915 -2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.296 -14.294 -3.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.395 -14.908 -2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.332 -15.697 -1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.118 -14.273 -1.002 1.00 0.00 H new ATOM 536 N SER A 32 -0.500 -12.499 3.060 1.00 0.00 N ATOM 537 CA SER A 32 0.633 -12.704 3.955 1.00 0.00 C ATOM 538 C SER A 32 0.264 -12.386 5.402 1.00 0.00 C ATOM 539 O SER A 32 0.655 -13.103 6.320 1.00 0.00 O ATOM 540 CB SER A 32 1.798 -11.823 3.520 1.00 0.00 C ATOM 541 OG SER A 32 2.900 -12.047 4.388 1.00 0.00 O ATOM 0 H SER A 32 -0.355 -11.784 2.347 1.00 0.00 H new ATOM 0 HA SER A 32 0.921 -13.754 3.900 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.078 -12.050 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.506 -10.773 3.546 1.00 0.00 H new ATOM 0 HG SER A 32 3.653 -11.484 4.112 1.00 0.00 H new ATOM 547 N GLY A 33 -0.480 -11.302 5.603 1.00 0.00 N ATOM 548 CA GLY A 33 -0.884 -10.900 6.953 1.00 0.00 C ATOM 549 C GLY A 33 -0.140 -9.644 7.388 1.00 0.00 C ATOM 550 O GLY A 33 -0.185 -9.263 8.558 1.00 0.00 O ATOM 0 H GLY A 33 -0.814 -10.690 4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.959 -10.718 6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.682 -11.709 7.654 1.00 0.00 H new ATOM 554 N ALA A 34 0.539 -9.005 6.438 1.00 0.00 N ATOM 555 CA ALA A 34 1.289 -7.787 6.728 1.00 0.00 C ATOM 556 C ALA A 34 0.335 -6.661 7.140 1.00 0.00 C ATOM 557 O ALA A 34 -0.828 -6.639 6.737 1.00 0.00 O ATOM 558 CB ALA A 34 2.097 -7.371 5.495 1.00 0.00 C ATOM 0 H ALA A 34 0.585 -9.309 5.465 1.00 0.00 H new ATOM 0 HA ALA A 34 1.974 -7.980 7.554 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.655 -6.461 5.716 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.792 -8.168 5.229 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.420 -7.187 4.661 1.00 0.00 H new ATOM 564 N THR A 35 0.828 -5.739 7.958 1.00 0.00 N ATOM 565 CA THR A 35 -0.001 -4.631 8.429 1.00 0.00 C ATOM 566 C THR A 35 0.005 -3.486 7.424 1.00 0.00 C ATOM 567 O THR A 35 0.887 -3.399 6.570 1.00 0.00 O ATOM 568 CB THR A 35 0.512 -4.125 9.775 1.00 0.00 C ATOM 569 OG1 THR A 35 1.828 -3.624 9.606 1.00 0.00 O ATOM 570 CG2 THR A 35 0.521 -5.266 10.792 1.00 0.00 C ATOM 0 H THR A 35 1.786 -5.733 8.307 1.00 0.00 H new ATOM 0 HA THR A 35 -1.022 -4.997 8.542 1.00 0.00 H new ATOM 0 HB THR A 35 -0.141 -3.333 10.142 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.166 -3.295 10.465 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.888 -4.897 11.750 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.491 -5.651 10.916 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.172 -6.065 10.437 1.00 0.00 H new ATOM 578 N TYR A 36 -0.986 -2.612 7.539 1.00 0.00 N ATOM 579 CA TYR A 36 -1.111 -1.477 6.627 1.00 0.00 C ATOM 580 C TYR A 36 0.101 -0.573 6.733 1.00 0.00 C ATOM 581 O TYR A 36 0.596 -0.063 5.722 1.00 0.00 O ATOM 582 CB TYR A 36 -2.377 -0.686 6.946 1.00 0.00 C ATOM 583 CG TYR A 36 -3.504 -1.645 7.259 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.789 -2.734 6.414 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.275 -1.433 8.404 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.849 -3.603 6.731 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.326 -2.297 8.719 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.616 -3.382 7.885 1.00 0.00 C ATOM 589 OH TYR A 36 -6.662 -4.229 8.199 1.00 0.00 O ATOM 0 H TYR A 36 -1.714 -2.664 8.251 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.174 -1.858 5.608 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.202 -0.025 7.794 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.647 -0.054 6.100 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.197 -2.902 5.527 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.057 -0.595 9.050 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.072 -4.440 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.916 -2.127 9.608 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.086 -3.931 9.031 1.00 0.00 H new ATOM 599 N GLU A 37 0.575 -0.375 7.958 1.00 0.00 N ATOM 600 CA GLU A 37 1.729 0.471 8.180 1.00 0.00 C ATOM 601 C GLU A 37 2.966 -0.105 7.508 1.00 0.00 C ATOM 602 O GLU A 37 3.660 0.576 6.770 1.00 0.00 O ATOM 603 CB GLU A 37 1.990 0.595 9.671 1.00 0.00 C ATOM 604 CG GLU A 37 0.862 1.387 10.318 1.00 0.00 C ATOM 605 CD GLU A 37 1.081 1.418 11.820 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.077 0.866 12.255 1.00 0.00 O ATOM 607 OE2 GLU A 37 0.253 1.986 12.515 1.00 0.00 O ATOM 0 H GLU A 37 0.178 -0.787 8.802 1.00 0.00 H new ATOM 0 HA GLU A 37 1.520 1.451 7.750 1.00 0.00 H new ATOM 0 HB2 GLU A 37 2.060 -0.395 10.123 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.944 1.092 9.844 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.837 2.401 9.920 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.100 0.930 10.087 1.00 0.00 H new ATOM 614 N GLN A 38 3.246 -1.366 7.769 1.00 0.00 N ATOM 615 CA GLN A 38 4.425 -1.990 7.181 1.00 0.00 C ATOM 616 C GLN A 38 4.380 -1.941 5.659 1.00 0.00 C ATOM 617 O GLN A 38 5.401 -1.725 5.008 1.00 0.00 O ATOM 618 CB GLN A 38 4.519 -3.434 7.653 1.00 0.00 C ATOM 619 CG GLN A 38 5.816 -4.075 7.159 1.00 0.00 C ATOM 620 CD GLN A 38 5.898 -5.521 7.632 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.018 -6.328 7.331 1.00 0.00 O ATOM 622 NE2 GLN A 38 6.910 -5.894 8.355 1.00 0.00 N ATOM 0 H GLN A 38 2.689 -1.973 8.371 1.00 0.00 H new ATOM 0 HA GLN A 38 5.306 -1.436 7.505 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.480 -3.470 8.742 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.663 -4.000 7.284 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.858 -4.037 6.070 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.673 -3.513 7.531 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.636 -5.221 8.601 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.979 -6.860 8.676 1.00 0.00 H new ATOM 631 N ILE A 39 3.197 -2.151 5.086 1.00 0.00 N ATOM 632 CA ILE A 39 3.068 -2.132 3.633 1.00 0.00 C ATOM 633 C ILE A 39 3.332 -0.739 3.060 1.00 0.00 C ATOM 634 O ILE A 39 4.045 -0.621 2.048 1.00 0.00 O ATOM 635 CB ILE A 39 1.697 -2.671 3.207 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.517 -4.087 3.774 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.609 -2.748 1.679 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.021 -4.415 3.890 1.00 0.00 C ATOM 0 H ILE A 39 2.331 -2.333 5.594 1.00 0.00 H new ATOM 0 HA ILE A 39 3.831 -2.791 3.219 1.00 0.00 H new ATOM 0 HB ILE A 39 0.923 -2.003 3.584 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.009 -4.813 3.127 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.992 -4.160 4.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.631 -3.132 1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.748 -1.753 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.386 -3.414 1.303 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.101 -5.421 4.293 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.458 -3.697 4.555 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.441 -4.361 2.904 1.00 0.00 H new ATOM 650 N LYS A 40 2.805 0.334 3.679 1.00 0.00 N ATOM 651 CA LYS A 40 3.108 1.647 3.120 1.00 0.00 C ATOM 652 C LYS A 40 4.565 1.917 3.290 1.00 0.00 C ATOM 653 O LYS A 40 5.126 2.588 2.452 1.00 0.00 O ATOM 654 CB LYS A 40 2.354 2.831 3.717 1.00 0.00 C ATOM 655 CG LYS A 40 2.583 2.929 5.221 1.00 0.00 C ATOM 656 CD LYS A 40 1.982 4.245 5.724 1.00 0.00 C ATOM 657 CE LYS A 40 2.329 4.450 7.202 1.00 0.00 C ATOM 658 NZ LYS A 40 1.898 5.815 7.630 1.00 0.00 N ATOM 0 H LYS A 40 2.210 0.319 4.507 1.00 0.00 H new ATOM 0 HA LYS A 40 2.786 1.580 2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.680 3.753 3.236 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.288 2.726 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.120 2.083 5.730 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.649 2.891 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.364 5.078 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.900 4.233 5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.835 3.693 7.811 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.402 4.331 7.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.491 5.767 8.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.719 6.453 7.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.183 6.177 6.967 1.00 0.00 H new ATOM 672 N GLU A 41 5.141 1.442 4.397 1.00 0.00 N ATOM 673 CA GLU A 41 6.539 1.682 4.659 1.00 0.00 C ATOM 674 C GLU A 41 7.370 1.136 3.513 1.00 0.00 C ATOM 675 O GLU A 41 8.202 1.844 2.976 1.00 0.00 O ATOM 676 CB GLU A 41 6.946 1.023 5.957 1.00 0.00 C ATOM 677 CG GLU A 41 8.418 1.336 6.242 1.00 0.00 C ATOM 678 CD GLU A 41 8.846 0.734 7.575 1.00 0.00 C ATOM 679 OE1 GLU A 41 8.123 -0.106 8.083 1.00 0.00 O ATOM 680 OE2 GLU A 41 9.892 1.126 8.068 1.00 0.00 O ATOM 0 H GLU A 41 4.658 0.897 5.111 1.00 0.00 H new ATOM 0 HA GLU A 41 6.709 2.755 4.746 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.321 1.384 6.773 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.797 -0.055 5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.041 0.939 5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.569 2.415 6.259 1.00 0.00 H new ATOM 687 N TRP A 42 7.120 -0.108 3.125 1.00 0.00 N ATOM 688 CA TRP A 42 7.859 -0.690 2.017 1.00 0.00 C ATOM 689 C TRP A 42 7.617 0.116 0.750 1.00 0.00 C ATOM 690 O TRP A 42 8.543 0.386 -0.011 1.00 0.00 O ATOM 691 CB TRP A 42 7.397 -2.124 1.746 1.00 0.00 C ATOM 692 CG TRP A 42 7.735 -3.070 2.874 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.839 -3.030 3.672 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.956 -4.219 3.325 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.778 -4.090 4.569 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.633 -4.847 4.396 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.733 -4.765 2.902 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.110 -5.987 5.024 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.201 -5.903 3.531 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.887 -6.515 4.589 1.00 0.00 C ATOM 0 H TRP A 42 6.426 -0.721 3.552 1.00 0.00 H new ATOM 0 HA TRP A 42 8.915 -0.683 2.287 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.319 -2.129 1.584 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.859 -2.482 0.826 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.630 -2.297 3.617 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.492 -4.286 5.271 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.196 -4.305 2.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.646 -6.454 5.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.257 -6.309 3.197 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.474 -7.391 5.068 1.00 0.00 H new ATOM 711 N ILE A 43 6.363 0.489 0.521 1.00 0.00 N ATOM 712 CA ILE A 43 6.027 1.230 -0.689 1.00 0.00 C ATOM 713 C ILE A 43 6.730 2.585 -0.753 1.00 0.00 C ATOM 714 O ILE A 43 7.285 2.958 -1.786 1.00 0.00 O ATOM 715 CB ILE A 43 4.507 1.440 -0.753 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.808 0.093 -0.974 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.154 2.381 -1.912 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.300 0.272 -0.795 1.00 0.00 C ATOM 0 H ILE A 43 5.577 0.296 1.142 1.00 0.00 H new ATOM 0 HA ILE A 43 6.368 0.642 -1.541 1.00 0.00 H new ATOM 0 HB ILE A 43 4.174 1.880 0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.025 -0.283 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.185 -0.646 -0.267 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.074 2.524 -1.949 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.642 3.344 -1.761 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.495 1.945 -2.851 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.799 -0.683 -0.951 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.093 0.629 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.931 0.998 -1.520 1.00 0.00 H new ATOM 730 N GLU A 44 6.727 3.325 0.340 1.00 0.00 N ATOM 731 CA GLU A 44 7.354 4.625 0.338 1.00 0.00 C ATOM 732 C GLU A 44 8.872 4.492 0.216 1.00 0.00 C ATOM 733 O GLU A 44 9.504 5.292 -0.472 1.00 0.00 O ATOM 734 CB GLU A 44 6.882 5.462 1.555 1.00 0.00 C ATOM 735 CG GLU A 44 7.426 4.914 2.898 1.00 0.00 C ATOM 736 CD GLU A 44 8.214 5.990 3.653 1.00 0.00 C ATOM 737 OE1 GLU A 44 8.142 6.007 4.871 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.879 6.779 2.998 1.00 0.00 O ATOM 0 H GLU A 44 6.303 3.050 1.226 1.00 0.00 H new ATOM 0 HA GLU A 44 7.037 5.183 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.207 6.495 1.429 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.792 5.472 1.585 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.598 4.565 3.515 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.068 4.053 2.710 1.00 0.00 H new ATOM 745 N ASN A 45 9.463 3.472 0.834 1.00 0.00 N ATOM 746 CA ASN A 45 10.896 3.282 0.717 1.00 0.00 C ATOM 747 C ASN A 45 11.276 3.015 -0.737 1.00 0.00 C ATOM 748 O ASN A 45 12.259 3.563 -1.238 1.00 0.00 O ATOM 749 CB ASN A 45 11.338 2.100 1.586 1.00 0.00 C ATOM 750 CG ASN A 45 11.437 2.522 3.051 1.00 0.00 C ATOM 751 OD1 ASN A 45 11.111 1.741 3.946 1.00 0.00 O ATOM 752 ND2 ASN A 45 11.869 3.715 3.349 1.00 0.00 N ATOM 0 H ASN A 45 8.980 2.781 1.408 1.00 0.00 H new ATOM 0 HA ASN A 45 11.397 4.189 1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.627 1.280 1.485 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.303 1.729 1.242 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.938 4.004 4.325 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.138 4.360 2.606 1.00 0.00 H new