USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ -133:sc= 0.421 (180deg=0.0158) USER MOD Single : A 1 SER OG : rot 180:sc= 0.203 USER MOD Single : A 21 SER OG : rot 9:sc= 0.702 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 11.654 6.295 -0.049 1.00 0.00 N ATOM 2 CA SER A 1 10.260 6.722 0.162 1.00 0.00 C ATOM 3 C SER A 1 9.447 5.601 0.806 1.00 0.00 C ATOM 4 O SER A 1 10.017 4.712 1.440 1.00 0.00 O ATOM 5 CB SER A 1 9.692 7.118 -1.200 1.00 0.00 C ATOM 6 OG SER A 1 10.212 6.290 -2.227 1.00 0.00 O ATOM 0 H1 SER A 1 12.299 7.038 0.286 1.00 0.00 H new ATOM 0 H2 SER A 1 11.832 5.417 0.480 1.00 0.00 H new ATOM 0 H3 SER A 1 11.816 6.127 -1.062 1.00 0.00 H new ATOM 0 HA SER A 1 10.213 7.572 0.843 1.00 0.00 H new ATOM 0 HB2 SER A 1 8.605 7.041 -1.181 1.00 0.00 H new ATOM 0 HB3 SER A 1 9.934 8.160 -1.410 1.00 0.00 H new ATOM 0 HG SER A 1 9.833 6.561 -3.089 1.00 0.00 H new ATOM 14 N PHE A 2 8.123 5.652 0.643 1.00 0.00 N ATOM 15 CA PHE A 2 7.211 4.649 1.201 1.00 0.00 C ATOM 16 C PHE A 2 7.329 4.552 2.720 1.00 0.00 C ATOM 17 O PHE A 2 7.017 3.522 3.316 1.00 0.00 O ATOM 18 CB PHE A 2 7.436 3.279 0.558 1.00 0.00 C ATOM 19 CG PHE A 2 7.038 3.229 -0.889 1.00 0.00 C ATOM 20 CD1 PHE A 2 7.913 3.641 -1.880 1.00 0.00 C ATOM 21 CD2 PHE A 2 5.779 2.783 -1.255 1.00 0.00 C ATOM 22 CE1 PHE A 2 7.541 3.605 -3.208 1.00 0.00 C ATOM 23 CE2 PHE A 2 5.403 2.744 -2.582 1.00 0.00 C ATOM 24 CZ PHE A 2 6.285 3.155 -3.560 1.00 0.00 C ATOM 0 H PHE A 2 7.652 6.390 0.120 1.00 0.00 H new ATOM 0 HA PHE A 2 6.198 4.978 0.969 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.489 3.012 0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.869 2.529 1.110 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.897 3.994 -1.610 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.084 2.462 -0.493 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.233 3.929 -3.972 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.419 2.392 -2.855 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.993 3.125 -4.599 1.00 0.00 H new ATOM 34 N GLY A 3 7.744 5.643 3.342 1.00 0.00 N ATOM 35 CA GLY A 3 7.855 5.679 4.783 1.00 0.00 C ATOM 36 C GLY A 3 6.614 6.290 5.382 1.00 0.00 C ATOM 37 O GLY A 3 6.070 5.798 6.366 1.00 0.00 O ATOM 0 H GLY A 3 8.007 6.509 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.996 4.670 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.732 6.258 5.074 1.00 0.00 H new ATOM 41 N LEU A 4 6.158 7.357 4.748 1.00 0.00 N ATOM 42 CA LEU A 4 4.959 8.058 5.166 1.00 0.00 C ATOM 43 C LEU A 4 3.848 7.785 4.156 1.00 0.00 C ATOM 44 O LEU A 4 3.102 8.684 3.762 1.00 0.00 O ATOM 45 CB LEU A 4 5.232 9.560 5.261 1.00 0.00 C ATOM 46 CG LEU A 4 6.381 9.961 6.189 1.00 0.00 C ATOM 47 CD1 LEU A 4 6.583 11.466 6.158 1.00 0.00 C ATOM 48 CD2 LEU A 4 6.117 9.487 7.610 1.00 0.00 C ATOM 0 H LEU A 4 6.610 7.761 3.928 1.00 0.00 H new ATOM 0 HA LEU A 4 4.652 7.704 6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.447 9.937 4.261 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.323 10.057 5.601 1.00 0.00 H new ATOM 0 HG LEU A 4 7.293 9.480 5.835 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.403 11.737 6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.821 11.780 5.142 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.670 11.962 6.487 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.946 9.783 8.252 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.195 9.937 7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.020 8.401 7.619 1.00 0.00 H new ATOM 60 N CYS A 5 3.773 6.533 3.722 1.00 0.00 N ATOM 61 CA CYS A 5 2.793 6.109 2.732 1.00 0.00 C ATOM 62 C CYS A 5 1.364 6.251 3.258 1.00 0.00 C ATOM 63 O CYS A 5 0.432 6.479 2.487 1.00 0.00 O ATOM 64 CB CYS A 5 3.069 4.667 2.292 1.00 0.00 C ATOM 65 SG CYS A 5 2.750 4.358 0.522 1.00 0.00 S ATOM 0 H CYS A 5 4.388 5.786 4.045 1.00 0.00 H new ATOM 0 HA CYS A 5 2.889 6.764 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.109 4.424 2.511 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.452 3.992 2.885 1.00 0.00 H new ATOM 70 N ARG A 6 1.199 6.123 4.568 1.00 0.00 N ATOM 71 CA ARG A 6 -0.118 6.241 5.186 1.00 0.00 C ATOM 72 C ARG A 6 -0.674 7.657 5.070 1.00 0.00 C ATOM 73 O ARG A 6 -1.835 7.849 4.711 1.00 0.00 O ATOM 74 CB ARG A 6 -0.064 5.857 6.665 1.00 0.00 C ATOM 75 CG ARG A 6 0.288 4.404 6.925 1.00 0.00 C ATOM 76 CD ARG A 6 0.309 4.115 8.418 1.00 0.00 C ATOM 77 NE ARG A 6 -0.974 4.423 9.057 1.00 0.00 N ATOM 78 CZ ARG A 6 -2.059 3.653 8.964 1.00 0.00 C ATOM 79 NH1 ARG A 6 -1.994 2.486 8.338 1.00 0.00 N ATOM 80 NH2 ARG A 6 -3.206 4.044 9.510 1.00 0.00 N ATOM 0 H ARG A 6 1.958 5.938 5.223 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.776 5.557 4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.669 6.490 7.165 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.032 6.070 7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.438 3.755 6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.262 4.178 6.492 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.551 3.065 8.580 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.098 4.701 8.889 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.041 5.279 9.607 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.113 2.176 7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.825 1.898 8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.259 4.936 10.002 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.034 3.452 9.437 1.00 0.00 H new ATOM 94 N LEU A 7 0.145 8.645 5.402 1.00 0.00 N ATOM 95 CA LEU A 7 -0.294 10.034 5.362 1.00 0.00 C ATOM 96 C LEU A 7 -0.319 10.590 3.941 1.00 0.00 C ATOM 97 O LEU A 7 -1.160 11.436 3.626 1.00 0.00 O ATOM 98 CB LEU A 7 0.549 10.917 6.300 1.00 0.00 C ATOM 99 CG LEU A 7 2.063 10.937 6.062 1.00 0.00 C ATOM 100 CD1 LEU A 7 2.439 11.954 4.993 1.00 0.00 C ATOM 101 CD2 LEU A 7 2.790 11.241 7.362 1.00 0.00 C ATOM 0 H LEU A 7 1.111 8.513 5.700 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.321 10.053 5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.181 11.940 6.224 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.371 10.589 7.324 1.00 0.00 H new ATOM 0 HG LEU A 7 2.366 9.952 5.707 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.519 11.945 4.846 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.943 11.698 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.124 12.948 5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.865 11.253 7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.473 12.214 7.737 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.553 10.474 8.099 1.00 0.00 H new ATOM 113 N ARG A 8 0.589 10.131 3.082 1.00 0.00 N ATOM 114 CA ARG A 8 0.613 10.622 1.710 1.00 0.00 C ATOM 115 C ARG A 8 -0.684 10.233 1.007 1.00 0.00 C ATOM 116 O ARG A 8 -1.360 11.095 0.443 1.00 0.00 O ATOM 117 CB ARG A 8 1.844 10.120 0.933 1.00 0.00 C ATOM 118 CG ARG A 8 1.905 8.614 0.742 1.00 0.00 C ATOM 119 CD ARG A 8 3.156 8.167 -0.009 1.00 0.00 C ATOM 120 NE ARG A 8 3.133 8.539 -1.424 1.00 0.00 N ATOM 121 CZ ARG A 8 3.659 9.660 -1.917 1.00 0.00 C ATOM 122 NH1 ARG A 8 4.311 10.503 -1.124 1.00 0.00 N ATOM 123 NH2 ARG A 8 3.558 9.924 -3.213 1.00 0.00 N ATOM 0 H ARG A 8 1.301 9.436 3.306 1.00 0.00 H new ATOM 0 HA ARG A 8 0.692 11.709 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.857 10.597 -0.047 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.744 10.443 1.457 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.877 8.127 1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.021 8.285 0.196 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.034 8.607 0.463 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.258 7.085 0.076 1.00 0.00 H new ATOM 0 HE ARG A 8 2.684 7.897 -2.077 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.412 10.294 -0.131 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.711 11.359 -1.508 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.078 9.269 -3.831 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.960 10.782 -3.592 1.00 0.00 H new ATOM 137 N ARG A 9 -1.037 8.942 1.096 1.00 0.00 N ATOM 138 CA ARG A 9 -2.261 8.402 0.515 1.00 0.00 C ATOM 139 C ARG A 9 -2.172 6.887 0.432 1.00 0.00 C ATOM 140 O ARG A 9 -1.583 6.336 -0.503 1.00 0.00 O ATOM 141 CB ARG A 9 -2.547 8.979 -0.876 1.00 0.00 C ATOM 142 CG ARG A 9 -3.877 8.533 -1.459 1.00 0.00 C ATOM 143 CD ARG A 9 -4.323 9.452 -2.579 1.00 0.00 C ATOM 144 NE ARG A 9 -4.670 10.786 -2.086 1.00 0.00 N ATOM 145 CZ ARG A 9 -5.031 11.796 -2.875 1.00 0.00 C ATOM 146 NH1 ARG A 9 -5.027 11.645 -4.194 1.00 0.00 N ATOM 147 NH2 ARG A 9 -5.374 12.966 -2.348 1.00 0.00 N ATOM 0 H ARG A 9 -0.472 8.243 1.578 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.084 8.692 1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.532 10.067 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.746 8.684 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.788 7.514 -1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.634 8.518 -0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.527 9.534 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.185 9.016 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.633 10.951 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.747 10.754 -4.604 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.304 12.420 -4.797 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.361 13.093 -1.336 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.650 13.738 -2.955 1.00 0.00 H new ATOM 161 N GLY A 10 -2.747 6.227 1.418 1.00 0.00 N ATOM 162 CA GLY A 10 -2.730 4.783 1.467 1.00 0.00 C ATOM 163 C GLY A 10 -2.219 4.278 2.795 1.00 0.00 C ATOM 164 O GLY A 10 -2.491 4.880 3.835 1.00 0.00 O ATOM 0 H GLY A 10 -3.233 6.672 2.197 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.736 4.401 1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.101 4.398 0.664 1.00 0.00 H new ATOM 168 N PHE A 11 -1.473 3.187 2.756 1.00 0.00 N ATOM 169 CA PHE A 11 -0.896 2.589 3.952 1.00 0.00 C ATOM 170 C PHE A 11 -0.007 1.423 3.554 1.00 0.00 C ATOM 171 O PHE A 11 -0.348 0.648 2.659 1.00 0.00 O ATOM 172 CB PHE A 11 -1.984 2.135 4.942 1.00 0.00 C ATOM 173 CG PHE A 11 -2.883 1.042 4.434 1.00 0.00 C ATOM 174 CD1 PHE A 11 -2.559 -0.292 4.627 1.00 0.00 C ATOM 175 CD2 PHE A 11 -4.057 1.353 3.776 1.00 0.00 C ATOM 176 CE1 PHE A 11 -3.391 -1.294 4.168 1.00 0.00 C ATOM 177 CE2 PHE A 11 -4.893 0.357 3.317 1.00 0.00 C ATOM 178 CZ PHE A 11 -4.560 -0.968 3.513 1.00 0.00 C ATOM 0 H PHE A 11 -1.249 2.689 1.894 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.297 3.343 4.461 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.502 1.793 5.858 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.597 2.997 5.207 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.646 -0.551 5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.323 2.388 3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.127 -2.330 4.322 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.808 0.614 2.804 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.214 -1.749 3.154 1.00 0.00 H new ATOM 188 N CYS A 12 1.136 1.313 4.202 1.00 0.00 N ATOM 189 CA CYS A 12 2.073 0.246 3.902 1.00 0.00 C ATOM 190 C CYS A 12 1.775 -0.983 4.757 1.00 0.00 C ATOM 191 O CYS A 12 1.747 -0.905 5.985 1.00 0.00 O ATOM 192 CB CYS A 12 3.503 0.734 4.131 1.00 0.00 C ATOM 193 SG CYS A 12 4.778 -0.490 3.707 1.00 0.00 S ATOM 0 H CYS A 12 1.439 1.949 4.940 1.00 0.00 H new ATOM 0 HA CYS A 12 1.965 -0.039 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.668 1.635 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.617 1.015 5.178 1.00 0.00 H new ATOM 198 N ALA A 13 1.551 -2.113 4.102 1.00 0.00 N ATOM 199 CA ALA A 13 1.251 -3.356 4.790 1.00 0.00 C ATOM 200 C ALA A 13 2.251 -4.441 4.409 1.00 0.00 C ATOM 201 O ALA A 13 2.589 -4.608 3.236 1.00 0.00 O ATOM 202 CB ALA A 13 -0.169 -3.800 4.475 1.00 0.00 C ATOM 0 H ALA A 13 1.572 -2.192 3.085 1.00 0.00 H new ATOM 0 HA ALA A 13 1.333 -3.185 5.863 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.383 -4.733 4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.871 -3.033 4.802 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.273 -3.953 3.401 1.00 0.00 H new ATOM 208 N ARG A 14 2.726 -5.170 5.407 1.00 0.00 N ATOM 209 CA ARG A 14 3.694 -6.234 5.190 1.00 0.00 C ATOM 210 C ARG A 14 3.026 -7.468 4.590 1.00 0.00 C ATOM 211 O ARG A 14 1.969 -7.903 5.057 1.00 0.00 O ATOM 212 CB ARG A 14 4.391 -6.588 6.506 1.00 0.00 C ATOM 213 CG ARG A 14 5.462 -7.658 6.365 1.00 0.00 C ATOM 214 CD ARG A 14 6.210 -7.882 7.671 1.00 0.00 C ATOM 215 NE ARG A 14 6.927 -6.683 8.118 1.00 0.00 N ATOM 216 CZ ARG A 14 7.991 -6.162 7.500 1.00 0.00 C ATOM 217 NH1 ARG A 14 8.512 -6.756 6.434 1.00 0.00 N ATOM 218 NH2 ARG A 14 8.549 -5.047 7.956 1.00 0.00 N ATOM 0 H ARG A 14 2.454 -5.043 6.382 1.00 0.00 H new ATOM 0 HA ARG A 14 4.441 -5.878 4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.843 -5.687 6.921 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.643 -6.928 7.222 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.002 -8.593 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.168 -7.366 5.587 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.504 -8.189 8.443 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.919 -8.700 7.545 1.00 0.00 H new ATOM 0 HE ARG A 14 6.590 -6.214 8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.100 -7.619 6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.324 -6.350 5.970 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.166 -4.585 8.781 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.361 -4.652 7.482 1.00 0.00 H new ATOM 232 N GLY A 15 3.647 -8.021 3.553 1.00 0.00 N ATOM 233 CA GLY A 15 3.112 -9.197 2.888 1.00 0.00 C ATOM 234 C GLY A 15 2.037 -8.848 1.881 1.00 0.00 C ATOM 235 O GLY A 15 2.183 -9.124 0.687 1.00 0.00 O ATOM 0 H GLY A 15 4.520 -7.672 3.158 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.921 -9.726 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.701 -9.878 3.633 1.00 0.00 H new ATOM 239 N ARG A 16 0.968 -8.226 2.361 1.00 0.00 N ATOM 240 CA ARG A 16 -0.141 -7.812 1.514 1.00 0.00 C ATOM 241 C ARG A 16 -1.136 -6.995 2.325 1.00 0.00 C ATOM 242 O ARG A 16 -1.000 -6.871 3.545 1.00 0.00 O ATOM 243 CB ARG A 16 -0.854 -9.015 0.889 1.00 0.00 C ATOM 244 CG ARG A 16 -1.613 -9.878 1.885 1.00 0.00 C ATOM 245 CD ARG A 16 -2.598 -10.814 1.189 1.00 0.00 C ATOM 246 NE ARG A 16 -3.681 -10.088 0.513 1.00 0.00 N ATOM 247 CZ ARG A 16 -3.620 -9.626 -0.741 1.00 0.00 C ATOM 248 NH1 ARG A 16 -2.585 -9.922 -1.518 1.00 0.00 N ATOM 249 NH2 ARG A 16 -4.617 -8.898 -1.226 1.00 0.00 N ATOM 0 H ARG A 16 0.846 -7.995 3.347 1.00 0.00 H new ATOM 0 HA ARG A 16 0.267 -7.204 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.551 -8.656 0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.117 -9.634 0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.905 -10.465 2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.152 -9.238 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.063 -11.423 0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.026 -11.497 1.923 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.541 -9.924 1.037 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.829 -10.506 -1.160 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.546 -9.566 -2.473 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.428 -8.691 -0.643 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.573 -8.545 -2.182 1.00 0.00 H new ATOM 263 N CYS A 17 -2.124 -6.436 1.649 1.00 0.00 N ATOM 264 CA CYS A 17 -3.134 -5.623 2.304 1.00 0.00 C ATOM 265 C CYS A 17 -4.494 -6.309 2.267 1.00 0.00 C ATOM 266 O CYS A 17 -4.604 -7.474 1.878 1.00 0.00 O ATOM 267 CB CYS A 17 -3.213 -4.267 1.616 1.00 0.00 C ATOM 268 SG CYS A 17 -1.586 -3.551 1.224 1.00 0.00 S ATOM 0 H CYS A 17 -2.249 -6.531 0.641 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.853 -5.489 3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.787 -4.369 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.760 -3.575 2.257 1.00 0.00 H new ATOM 273 N ARG A 18 -5.525 -5.580 2.671 1.00 0.00 N ATOM 274 CA ARG A 18 -6.886 -6.104 2.683 1.00 0.00 C ATOM 275 C ARG A 18 -7.596 -5.805 1.367 1.00 0.00 C ATOM 276 O ARG A 18 -7.026 -5.178 0.472 1.00 0.00 O ATOM 277 CB ARG A 18 -7.680 -5.526 3.860 1.00 0.00 C ATOM 278 CG ARG A 18 -7.573 -6.341 5.144 1.00 0.00 C ATOM 279 CD ARG A 18 -6.136 -6.470 5.625 1.00 0.00 C ATOM 280 NE ARG A 18 -5.579 -5.193 6.072 1.00 0.00 N ATOM 281 CZ ARG A 18 -4.307 -5.026 6.431 1.00 0.00 C ATOM 282 NH1 ARG A 18 -3.452 -6.037 6.330 1.00 0.00 N ATOM 283 NH2 ARG A 18 -3.893 -3.852 6.889 1.00 0.00 N ATOM 0 H ARG A 18 -5.445 -4.617 2.997 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.828 -7.186 2.803 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.332 -4.512 4.056 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.730 -5.453 3.575 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.174 -5.870 5.922 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.989 -7.335 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.093 -7.188 6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.521 -6.869 4.819 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.200 -4.385 6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.769 -6.940 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.478 -5.910 6.605 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.549 -3.075 6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.919 -3.726 7.163 1.00 0.00 H new ATOM 297 N PHE A 19 -8.833 -6.269 1.262 1.00 0.00 N ATOM 298 CA PHE A 19 -9.641 -6.077 0.060 1.00 0.00 C ATOM 299 C PHE A 19 -9.867 -4.595 -0.285 1.00 0.00 C ATOM 300 O PHE A 19 -9.620 -4.191 -1.423 1.00 0.00 O ATOM 301 CB PHE A 19 -10.992 -6.790 0.208 1.00 0.00 C ATOM 302 CG PHE A 19 -12.010 -6.372 -0.817 1.00 0.00 C ATOM 303 CD1 PHE A 19 -11.849 -6.695 -2.155 1.00 0.00 C ATOM 304 CD2 PHE A 19 -13.121 -5.636 -0.438 1.00 0.00 C ATOM 305 CE1 PHE A 19 -12.778 -6.291 -3.095 1.00 0.00 C ATOM 306 CE2 PHE A 19 -14.052 -5.232 -1.371 1.00 0.00 C ATOM 307 CZ PHE A 19 -13.881 -5.559 -2.702 1.00 0.00 C ATOM 0 H PHE A 19 -9.306 -6.787 2.002 1.00 0.00 H new ATOM 0 HA PHE A 19 -9.078 -6.513 -0.765 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.835 -7.866 0.134 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.390 -6.594 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.988 -7.268 -2.466 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -13.259 -5.376 0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -12.642 -6.547 -4.135 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -14.914 -4.660 -1.061 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.609 -5.243 -3.434 1.00 0.00 H new ATOM 317 N PRO A 20 -10.361 -3.757 0.657 1.00 0.00 N ATOM 318 CA PRO A 20 -10.630 -2.336 0.385 1.00 0.00 C ATOM 319 C PRO A 20 -9.364 -1.485 0.253 1.00 0.00 C ATOM 320 O PRO A 20 -9.312 -0.349 0.729 1.00 0.00 O ATOM 321 CB PRO A 20 -11.465 -1.878 1.592 1.00 0.00 C ATOM 322 CG PRO A 20 -11.821 -3.124 2.333 1.00 0.00 C ATOM 323 CD PRO A 20 -10.730 -4.105 2.036 1.00 0.00 C ATOM 0 HA PRO A 20 -11.136 -2.215 -0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.897 -1.195 2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -12.360 -1.345 1.270 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -11.894 -2.934 3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -12.789 -3.507 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.889 -3.997 2.721 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -11.077 -5.135 2.116 1.00 0.00 H new ATOM 331 N SER A 21 -8.358 -2.030 -0.414 1.00 0.00 N ATOM 332 CA SER A 21 -7.108 -1.337 -0.632 1.00 0.00 C ATOM 333 C SER A 21 -6.335 -1.991 -1.773 1.00 0.00 C ATOM 334 O SER A 21 -6.054 -3.188 -1.733 1.00 0.00 O ATOM 335 CB SER A 21 -6.286 -1.358 0.650 1.00 0.00 C ATOM 336 OG SER A 21 -6.161 -2.677 1.165 1.00 0.00 O ATOM 0 H SER A 21 -8.390 -2.966 -0.818 1.00 0.00 H new ATOM 0 HA SER A 21 -7.312 -0.302 -0.907 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.296 -0.946 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.756 -0.718 1.396 1.00 0.00 H new ATOM 0 HG SER A 21 -6.506 -3.318 0.509 1.00 0.00 H new ATOM 342 N ILE A 22 -6.001 -1.208 -2.788 1.00 0.00 N ATOM 343 CA ILE A 22 -5.266 -1.730 -3.933 1.00 0.00 C ATOM 344 C ILE A 22 -3.796 -1.335 -3.868 1.00 0.00 C ATOM 345 O ILE A 22 -3.459 -0.220 -3.461 1.00 0.00 O ATOM 346 CB ILE A 22 -5.858 -1.254 -5.276 1.00 0.00 C ATOM 347 CG1 ILE A 22 -5.860 0.277 -5.357 1.00 0.00 C ATOM 348 CG2 ILE A 22 -7.265 -1.807 -5.459 1.00 0.00 C ATOM 349 CD1 ILE A 22 -6.270 0.815 -6.711 1.00 0.00 C ATOM 0 H ILE A 22 -6.225 -0.214 -2.844 1.00 0.00 H new ATOM 0 HA ILE A 22 -5.356 -2.815 -3.884 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.231 -1.632 -6.083 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.537 0.671 -4.599 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.863 0.646 -5.116 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -7.670 -1.463 -6.411 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.232 -2.896 -5.451 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.902 -1.458 -4.646 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.248 1.905 -6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.579 0.451 -7.471 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.279 0.477 -6.946 1.00 0.00 H new ATOM 361 N PRO A 23 -2.899 -2.246 -4.267 1.00 0.00 N ATOM 362 CA PRO A 23 -1.458 -1.992 -4.259 1.00 0.00 C ATOM 363 C PRO A 23 -1.077 -0.877 -5.224 1.00 0.00 C ATOM 364 O PRO A 23 -1.299 -0.983 -6.433 1.00 0.00 O ATOM 365 CB PRO A 23 -0.839 -3.320 -4.714 1.00 0.00 C ATOM 366 CG PRO A 23 -1.926 -4.334 -4.594 1.00 0.00 C ATOM 367 CD PRO A 23 -3.219 -3.591 -4.763 1.00 0.00 C ATOM 0 HA PRO A 23 -1.111 -1.670 -3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.478 -3.252 -5.740 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.016 -3.587 -4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.821 -5.108 -5.354 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -1.888 -4.832 -3.625 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -3.539 -3.571 -5.805 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.025 -4.050 -4.191 1.00 0.00 H new ATOM 375 N ILE A 24 -0.511 0.192 -4.686 1.00 0.00 N ATOM 376 CA ILE A 24 -0.098 1.331 -5.493 1.00 0.00 C ATOM 377 C ILE A 24 1.406 1.306 -5.721 1.00 0.00 C ATOM 378 O ILE A 24 1.912 1.885 -6.681 1.00 0.00 O ATOM 379 CB ILE A 24 -0.499 2.669 -4.843 1.00 0.00 C ATOM 380 CG1 ILE A 24 0.017 2.737 -3.402 1.00 0.00 C ATOM 381 CG2 ILE A 24 -2.011 2.844 -4.892 1.00 0.00 C ATOM 382 CD1 ILE A 24 -0.371 3.997 -2.664 1.00 0.00 C ATOM 0 H ILE A 24 -0.326 0.295 -3.688 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.613 1.250 -6.450 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.043 3.486 -5.403 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.361 1.876 -2.851 1.00 0.00 H new ATOM 0 HG13 ILE A 24 1.104 2.656 -3.413 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.283 3.793 -4.430 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.345 2.837 -5.930 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.490 2.027 -4.352 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.034 3.965 -1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 24 0.031 4.864 -3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.457 4.072 -2.618 1.00 0.00 H new ATOM 394 N GLY A 25 2.113 0.639 -4.823 1.00 0.00 N ATOM 395 CA GLY A 25 3.552 0.546 -4.927 1.00 0.00 C ATOM 396 C GLY A 25 4.154 -0.204 -3.761 1.00 0.00 C ATOM 397 O GLY A 25 3.674 -0.089 -2.633 1.00 0.00 O ATOM 0 H GLY A 25 1.712 0.157 -4.018 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.817 0.044 -5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.978 1.548 -4.973 1.00 0.00 H new ATOM 401 N ARG A 26 5.197 -0.974 -4.026 1.00 0.00 N ATOM 402 CA ARG A 26 5.863 -1.738 -2.980 1.00 0.00 C ATOM 403 C ARG A 26 6.698 -0.816 -2.107 1.00 0.00 C ATOM 404 O ARG A 26 7.437 0.023 -2.619 1.00 0.00 O ATOM 405 CB ARG A 26 6.794 -2.796 -3.575 1.00 0.00 C ATOM 406 CG ARG A 26 6.140 -3.758 -4.547 1.00 0.00 C ATOM 407 CD ARG A 26 7.177 -4.705 -5.135 1.00 0.00 C ATOM 408 NE ARG A 26 6.606 -5.632 -6.107 1.00 0.00 N ATOM 409 CZ ARG A 26 6.156 -5.274 -7.311 1.00 0.00 C ATOM 410 NH1 ARG A 26 6.314 -4.028 -7.744 1.00 0.00 N ATOM 411 NH2 ARG A 26 5.583 -6.177 -8.096 1.00 0.00 N ATOM 0 H ARG A 26 5.602 -1.087 -4.955 1.00 0.00 H new ATOM 0 HA ARG A 26 5.087 -2.225 -2.390 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.614 -2.290 -4.085 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.233 -3.371 -2.759 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.364 -4.329 -4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.652 -3.201 -5.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.965 -4.123 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.644 -5.272 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 26 6.547 -6.617 -5.849 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.782 -3.339 -7.155 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.968 -3.761 -8.665 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.488 -7.142 -7.779 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.238 -5.907 -9.017 1.00 0.00 H new ATOM 425 N CYS A 27 6.610 -0.989 -0.798 1.00 0.00 N ATOM 426 CA CYS A 27 7.397 -0.176 0.117 1.00 0.00 C ATOM 427 C CYS A 27 8.858 -0.609 0.032 1.00 0.00 C ATOM 428 O CYS A 27 9.777 0.204 0.132 1.00 0.00 O ATOM 429 CB CYS A 27 6.888 -0.310 1.552 1.00 0.00 C ATOM 430 SG CYS A 27 5.076 -0.242 1.715 1.00 0.00 S ATOM 0 H CYS A 27 6.008 -1.678 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 27 7.303 0.871 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.243 -1.255 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.325 0.485 2.156 1.00 0.00 H new ATOM 435 N SER A 28 9.051 -1.907 -0.181 1.00 0.00 N ATOM 436 CA SER A 28 10.380 -2.483 -0.309 1.00 0.00 C ATOM 437 C SER A 28 10.371 -3.555 -1.393 1.00 0.00 C ATOM 438 O SER A 28 11.115 -3.478 -2.373 1.00 0.00 O ATOM 439 CB SER A 28 10.828 -3.075 1.032 1.00 0.00 C ATOM 440 OG SER A 28 10.725 -2.116 2.074 1.00 0.00 O ATOM 0 H SER A 28 8.293 -2.584 -0.269 1.00 0.00 H new ATOM 0 HA SER A 28 11.086 -1.703 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.216 -3.944 1.272 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.858 -3.422 0.954 1.00 0.00 H new ATOM 0 HG SER A 28 11.015 -2.519 2.919 1.00 0.00 H new ATOM 446 N ARG A 29 9.500 -4.539 -1.216 1.00 0.00 N ATOM 447 CA ARG A 29 9.344 -5.634 -2.166 1.00 0.00 C ATOM 448 C ARG A 29 8.145 -6.490 -1.782 1.00 0.00 C ATOM 449 O ARG A 29 7.135 -6.509 -2.483 1.00 0.00 O ATOM 450 CB ARG A 29 10.611 -6.483 -2.208 1.00 0.00 C ATOM 451 CG ARG A 29 10.598 -7.547 -3.291 1.00 0.00 C ATOM 452 CD ARG A 29 11.983 -8.126 -3.536 1.00 0.00 C ATOM 453 NE ARG A 29 12.928 -7.113 -4.010 1.00 0.00 N ATOM 454 CZ ARG A 29 13.834 -6.510 -3.241 1.00 0.00 C ATOM 455 NH1 ARG A 29 14.038 -6.914 -1.994 1.00 0.00 N ATOM 456 NH2 ARG A 29 14.571 -5.530 -3.748 1.00 0.00 N ATOM 0 H ARG A 29 8.880 -4.601 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 29 9.174 -5.217 -3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.470 -5.830 -2.363 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.747 -6.965 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.916 -8.347 -3.005 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.215 -7.118 -4.217 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.359 -8.568 -2.613 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.915 -8.929 -4.270 1.00 0.00 H new ATOM 0 HE ARG A 29 12.890 -6.851 -4.995 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.499 -7.693 -1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.734 -6.446 -1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.441 -5.244 -4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.267 -5.062 -3.167 1.00 0.00 H new ATOM 470 N PHE A 30 8.246 -7.164 -0.645 1.00 0.00 N ATOM 471 CA PHE A 30 7.151 -7.986 -0.151 1.00 0.00 C ATOM 472 C PHE A 30 6.097 -7.074 0.443 1.00 0.00 C ATOM 473 O PHE A 30 4.898 -7.257 0.240 1.00 0.00 O ATOM 474 CB PHE A 30 7.633 -8.988 0.905 1.00 0.00 C ATOM 475 CG PHE A 30 8.491 -10.099 0.363 1.00 0.00 C ATOM 476 CD1 PHE A 30 9.674 -9.826 -0.308 1.00 0.00 C ATOM 477 CD2 PHE A 30 8.115 -11.421 0.535 1.00 0.00 C ATOM 478 CE1 PHE A 30 10.460 -10.850 -0.797 1.00 0.00 C ATOM 479 CE2 PHE A 30 8.900 -12.450 0.049 1.00 0.00 C ATOM 480 CZ PHE A 30 10.074 -12.163 -0.618 1.00 0.00 C ATOM 0 H PHE A 30 9.073 -7.158 -0.048 1.00 0.00 H new ATOM 0 HA PHE A 30 6.736 -8.560 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.196 -8.450 1.668 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.764 -9.424 1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.983 -8.801 -0.449 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.197 -11.651 1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.377 -10.624 -1.320 1.00 0.00 H new ATOM 0 HE2 PHE A 30 8.595 -13.476 0.191 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.689 -12.964 -0.999 1.00 0.00 H new ATOM 490 N VAL A 31 6.576 -6.070 1.162 1.00 0.00 N ATOM 491 CA VAL A 31 5.718 -5.081 1.786 1.00 0.00 C ATOM 492 C VAL A 31 5.119 -4.183 0.704 1.00 0.00 C ATOM 493 O VAL A 31 5.851 -3.628 -0.124 1.00 0.00 O ATOM 494 CB VAL A 31 6.513 -4.226 2.797 1.00 0.00 C ATOM 495 CG1 VAL A 31 5.582 -3.558 3.788 1.00 0.00 C ATOM 496 CG2 VAL A 31 7.550 -5.070 3.524 1.00 0.00 C ATOM 0 H VAL A 31 7.571 -5.920 1.328 1.00 0.00 H new ATOM 0 HA VAL A 31 4.921 -5.593 2.325 1.00 0.00 H new ATOM 0 HB VAL A 31 7.035 -3.448 2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.165 -2.961 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.885 -2.912 3.254 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.025 -4.319 4.334 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.097 -4.446 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.051 -5.876 4.063 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.246 -5.494 2.800 1.00 0.00 H new ATOM 506 N GLN A 32 3.801 -4.058 0.695 1.00 0.00 N ATOM 507 CA GLN A 32 3.109 -3.250 -0.304 1.00 0.00 C ATOM 508 C GLN A 32 2.365 -2.092 0.335 1.00 0.00 C ATOM 509 O GLN A 32 1.894 -2.195 1.462 1.00 0.00 O ATOM 510 CB GLN A 32 2.098 -4.103 -1.075 1.00 0.00 C ATOM 511 CG GLN A 32 2.708 -5.237 -1.876 1.00 0.00 C ATOM 512 CD GLN A 32 1.652 -6.090 -2.553 1.00 0.00 C ATOM 513 OE1 GLN A 32 0.861 -6.767 -1.895 1.00 0.00 O ATOM 514 NE2 GLN A 32 1.630 -6.064 -3.876 1.00 0.00 N ATOM 0 H GLN A 32 3.184 -4.508 1.371 1.00 0.00 H new ATOM 0 HA GLN A 32 3.869 -2.859 -0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.381 -4.520 -0.368 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.539 -3.457 -1.752 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.380 -4.827 -2.630 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.311 -5.862 -1.217 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.302 -5.491 -4.386 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.941 -6.617 -4.386 1.00 0.00 H new ATOM 523 N CYS A 33 2.202 -1.013 -0.412 1.00 0.00 N ATOM 524 CA CYS A 33 1.450 0.117 0.059 1.00 0.00 C ATOM 525 C CYS A 33 0.160 0.104 -0.720 1.00 0.00 C ATOM 526 O CYS A 33 0.178 0.115 -1.955 1.00 0.00 O ATOM 527 CB CYS A 33 2.208 1.430 -0.156 1.00 0.00 C ATOM 528 SG CYS A 33 1.344 2.894 0.513 1.00 0.00 S ATOM 0 H CYS A 33 2.586 -0.904 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 33 1.273 0.049 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.190 1.353 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.374 1.573 -1.224 1.00 0.00 H new ATOM 533 N CYS A 34 -0.950 0.008 -0.032 1.00 0.00 N ATOM 534 CA CYS A 34 -2.212 -0.075 -0.716 1.00 0.00 C ATOM 535 C CYS A 34 -3.120 1.076 -0.368 1.00 0.00 C ATOM 536 O CYS A 34 -3.523 1.252 0.778 1.00 0.00 O ATOM 537 CB CYS A 34 -2.898 -1.394 -0.391 1.00 0.00 C ATOM 538 SG CYS A 34 -1.844 -2.852 -0.656 1.00 0.00 S ATOM 0 H CYS A 34 -1.005 -0.014 0.986 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.008 -0.023 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.224 -1.377 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.794 -1.488 -1.005 1.00 0.00 H new ATOM 543 N ARG A 35 -3.460 1.838 -1.378 1.00 0.00 N ATOM 544 CA ARG A 35 -4.364 2.960 -1.206 1.00 0.00 C ATOM 545 C ARG A 35 -5.766 2.429 -0.946 1.00 0.00 C ATOM 546 O ARG A 35 -6.247 1.555 -1.674 1.00 0.00 O ATOM 547 CB ARG A 35 -4.370 3.847 -2.451 1.00 0.00 C ATOM 548 CG ARG A 35 -5.288 5.055 -2.345 1.00 0.00 C ATOM 549 CD ARG A 35 -5.601 5.629 -3.717 1.00 0.00 C ATOM 550 NE ARG A 35 -4.389 5.965 -4.461 1.00 0.00 N ATOM 551 CZ ARG A 35 -4.366 6.249 -5.761 1.00 0.00 C ATOM 552 NH1 ARG A 35 -5.494 6.258 -6.458 1.00 0.00 N ATOM 553 NH2 ARG A 35 -3.214 6.524 -6.363 1.00 0.00 N ATOM 0 H ARG A 35 -3.126 1.705 -2.333 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.029 3.561 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.354 4.191 -2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.672 3.248 -3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.215 4.768 -1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.818 5.819 -1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.187 4.908 -4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.216 6.522 -3.604 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.505 5.983 -3.952 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.380 6.047 -5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.476 6.476 -7.454 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.345 6.518 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.198 6.741 -7.359 1.00 0.00 H new ATOM 567 N ARG A 36 -6.412 2.944 0.090 1.00 0.00 N ATOM 568 CA ARG A 36 -7.756 2.508 0.434 1.00 0.00 C ATOM 569 C ARG A 36 -8.725 2.856 -0.684 1.00 0.00 C ATOM 570 O ARG A 36 -8.650 3.940 -1.267 1.00 0.00 O ATOM 571 CB ARG A 36 -8.222 3.148 1.741 1.00 0.00 C ATOM 572 CG ARG A 36 -7.324 2.837 2.924 1.00 0.00 C ATOM 573 CD ARG A 36 -7.952 3.264 4.243 1.00 0.00 C ATOM 574 NE ARG A 36 -9.203 2.555 4.509 1.00 0.00 N ATOM 575 CZ ARG A 36 -10.413 3.084 4.337 1.00 0.00 C ATOM 576 NH1 ARG A 36 -10.544 4.371 4.041 1.00 0.00 N ATOM 577 NH2 ARG A 36 -11.495 2.337 4.507 1.00 0.00 N ATOM 0 H ARG A 36 -6.028 3.662 0.705 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.735 1.426 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.273 4.229 1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.233 2.806 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.117 1.767 2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.368 3.344 2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.250 3.078 5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.141 4.337 4.224 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.145 1.595 4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.716 4.959 3.944 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.473 4.772 3.910 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.401 1.356 4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.421 2.743 4.375 1.00 0.00 H new ATOM 591 N VAL A 37 -9.627 1.938 -0.985 1.00 0.00 N ATOM 592 CA VAL A 37 -10.608 2.155 -2.038 1.00 0.00 C ATOM 593 C VAL A 37 -11.765 3.013 -1.516 1.00 0.00 C ATOM 594 O VAL A 37 -12.937 2.646 -1.618 1.00 0.00 O ATOM 595 CB VAL A 37 -11.139 0.821 -2.615 1.00 0.00 C ATOM 596 CG1 VAL A 37 -11.927 1.057 -3.896 1.00 0.00 C ATOM 597 CG2 VAL A 37 -9.994 -0.146 -2.876 1.00 0.00 C ATOM 0 H VAL A 37 -9.702 1.035 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 37 -10.110 2.685 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 37 -11.807 0.380 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -12.289 0.104 -4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -12.775 1.709 -3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -11.282 1.527 -4.639 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.390 -1.077 -3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -9.301 0.296 -3.592 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.470 -0.350 -1.942 1.00 0.00 H new ATOM 607 N TRP A 38 -11.418 4.164 -0.952 1.00 0.00 N ATOM 608 CA TRP A 38 -12.399 5.085 -0.419 1.00 0.00 C ATOM 609 C TRP A 38 -13.205 5.721 -1.547 1.00 0.00 C ATOM 610 O TRP A 38 -14.364 6.109 -1.306 1.00 0.00 O ATOM 611 CB TRP A 38 -11.709 6.157 0.434 1.00 0.00 C ATOM 612 CG TRP A 38 -10.456 6.730 -0.173 1.00 0.00 C ATOM 613 CD1 TRP A 38 -10.299 7.231 -1.434 1.00 0.00 C ATOM 614 CD2 TRP A 38 -9.183 6.866 0.469 1.00 0.00 C ATOM 615 NE1 TRP A 38 -9.008 7.657 -1.616 1.00 0.00 N ATOM 616 CE2 TRP A 38 -8.304 7.447 -0.462 1.00 0.00 C ATOM 617 CE3 TRP A 38 -8.701 6.551 1.742 1.00 0.00 C ATOM 618 CZ2 TRP A 38 -6.974 7.718 -0.162 1.00 0.00 C ATOM 619 CZ3 TRP A 38 -7.379 6.821 2.039 1.00 0.00 C ATOM 620 CH2 TRP A 38 -6.529 7.400 1.091 1.00 0.00 C ATOM 621 OXT TRP A 38 -12.680 5.809 -2.678 1.00 0.00 O ATOM 0 H TRP A 38 -10.453 4.479 -0.854 1.00 0.00 H new ATOM 0 HA TRP A 38 -13.090 4.532 0.217 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -12.414 6.969 0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -11.463 5.727 1.405 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -11.078 7.284 -2.180 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -8.634 8.064 -2.473 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -9.350 6.104 2.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.316 8.164 -0.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.995 6.581 3.020 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -5.501 7.600 1.354 1.00 0.00 H new TER 632 TRP A 38