USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0213 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 31:sc= -0.67 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -62:sc= 0.681 USER MOD Single : A 32 SER OG : rot -118:sc= 0.16 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N LEU A 5 7.356 -5.351 0.994 1.00 0.00 N ATOM 68 CA LEU A 5 6.391 -5.001 2.029 1.00 0.00 C ATOM 69 C LEU A 5 5.270 -6.033 2.100 1.00 0.00 C ATOM 70 O LEU A 5 4.712 -6.429 1.076 1.00 0.00 O ATOM 71 CB LEU A 5 5.804 -3.613 1.762 1.00 0.00 C ATOM 72 CG LEU A 5 6.724 -2.442 2.108 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.210 -1.156 1.479 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.843 -2.289 3.617 1.00 0.00 C ATOM 0 HA LEU A 5 6.912 -4.990 2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.537 -3.545 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.881 -3.510 2.332 1.00 0.00 H new ATOM 0 HG LEU A 5 7.715 -2.649 1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.877 -0.333 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.175 -1.270 0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.209 -0.942 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.501 -1.451 3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.857 -2.103 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.256 -3.203 4.044 1.00 0.00 H new ATOM 86 N PHE A 6 4.944 -6.465 3.313 1.00 0.00 N ATOM 87 CA PHE A 6 3.888 -7.450 3.517 1.00 0.00 C ATOM 88 C PHE A 6 2.538 -6.764 3.708 1.00 0.00 C ATOM 89 O PHE A 6 2.473 -5.578 4.030 1.00 0.00 O ATOM 90 CB PHE A 6 4.207 -8.326 4.729 1.00 0.00 C ATOM 91 CG PHE A 6 3.380 -9.578 4.802 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.565 -10.600 3.885 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.418 -9.731 5.786 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.805 -11.752 3.949 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.655 -10.881 5.856 1.00 0.00 C ATOM 96 CZ PHE A 6 1.849 -11.893 4.936 1.00 0.00 C ATOM 0 H PHE A 6 5.396 -6.148 4.171 1.00 0.00 H new ATOM 0 HA PHE A 6 3.833 -8.080 2.629 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.262 -8.599 4.702 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.051 -7.745 5.638 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.312 -10.495 3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.262 -8.942 6.507 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.958 -12.541 3.228 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.908 -10.988 6.629 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.254 -12.793 4.988 1.00 0.00 H new ATOM 106 N ARG A 7 1.460 -7.517 3.505 1.00 0.00 N ATOM 107 CA ARG A 7 0.113 -6.978 3.653 1.00 0.00 C ATOM 108 C ARG A 7 -0.109 -6.442 5.063 1.00 0.00 C ATOM 109 O ARG A 7 0.393 -7.003 6.038 1.00 0.00 O ATOM 110 CB ARG A 7 -0.930 -8.051 3.334 1.00 0.00 C ATOM 111 CG ARG A 7 -0.624 -9.404 3.955 1.00 0.00 C ATOM 112 CD ARG A 7 -1.870 -10.040 4.555 1.00 0.00 C ATOM 113 NE ARG A 7 -2.585 -9.119 5.436 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.860 -9.270 5.788 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.564 -10.302 5.338 1.00 0.00 N ATOM 116 NH2 ARG A 7 -4.436 -8.385 6.592 1.00 0.00 N ATOM 0 H ARG A 7 1.494 -8.501 3.238 1.00 0.00 H new ATOM 0 HA ARG A 7 0.003 -6.154 2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.905 -7.713 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.002 -8.165 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.206 -10.066 3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.134 -9.286 4.729 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.534 -10.363 3.753 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.588 -10.932 5.115 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.078 -8.314 5.803 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.128 -10.985 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.540 -10.411 5.612 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.902 -7.589 6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.413 -8.501 6.862 1.00 0.00 H new ATOM 130 N GLY A 8 -0.864 -5.353 5.163 1.00 0.00 N ATOM 131 CA GLY A 8 -1.139 -4.757 6.457 1.00 0.00 C ATOM 132 C GLY A 8 0.033 -3.955 6.987 1.00 0.00 C ATOM 133 O GLY A 8 0.175 -3.776 8.196 1.00 0.00 O ATOM 0 H GLY A 8 -1.290 -4.873 4.371 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.012 -4.109 6.377 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.389 -5.543 7.170 1.00 0.00 H new ATOM 137 N ALA A 9 0.874 -3.469 6.080 1.00 0.00 N ATOM 138 CA ALA A 9 2.037 -2.680 6.462 1.00 0.00 C ATOM 139 C ALA A 9 1.824 -1.203 6.152 1.00 0.00 C ATOM 140 O ALA A 9 0.819 -0.823 5.552 1.00 0.00 O ATOM 141 CB ALA A 9 3.281 -3.196 5.754 1.00 0.00 C ATOM 0 H ALA A 9 0.771 -3.608 5.075 1.00 0.00 H new ATOM 0 HA ALA A 9 2.177 -2.782 7.538 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.142 -2.597 6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.451 -4.237 6.030 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.142 -3.125 4.675 1.00 0.00 H new ATOM 147 N ARG A 10 2.777 -0.374 6.566 1.00 0.00 N ATOM 148 CA ARG A 10 2.692 1.062 6.334 1.00 0.00 C ATOM 149 C ARG A 10 3.642 1.492 5.222 1.00 0.00 C ATOM 150 O ARG A 10 4.862 1.407 5.365 1.00 0.00 O ATOM 151 CB ARG A 10 3.011 1.826 7.620 1.00 0.00 C ATOM 152 CG ARG A 10 2.096 1.471 8.780 1.00 0.00 C ATOM 153 CD ARG A 10 2.072 2.570 9.829 1.00 0.00 C ATOM 154 NE ARG A 10 1.748 3.872 9.251 1.00 0.00 N ATOM 155 CZ ARG A 10 1.970 5.032 9.865 1.00 0.00 C ATOM 156 NH1 ARG A 10 2.514 5.057 11.075 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.646 6.171 9.267 1.00 0.00 N ATOM 0 H ARG A 10 3.616 -0.672 7.063 1.00 0.00 H new ATOM 0 HA ARG A 10 1.673 1.295 6.024 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.043 1.624 7.907 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.938 2.896 7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.086 1.300 8.408 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.430 0.539 9.236 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.339 2.322 10.597 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.043 2.623 10.320 1.00 0.00 H new ATOM 0 HE ARG A 10 1.327 3.893 8.322 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.765 4.184 11.540 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.682 5.949 11.540 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.227 6.158 8.337 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.816 7.060 9.737 1.00 0.00 H new ATOM 171 N CYS A 11 3.074 1.959 4.115 1.00 0.00 N ATOM 172 CA CYS A 11 3.866 2.406 2.977 1.00 0.00 C ATOM 173 C CYS A 11 3.440 3.803 2.539 1.00 0.00 C ATOM 174 O CYS A 11 2.326 4.239 2.828 1.00 0.00 O ATOM 175 CB CYS A 11 3.724 1.425 1.811 1.00 0.00 C ATOM 176 SG CYS A 11 2.040 1.331 1.120 1.00 0.00 S ATOM 0 H CYS A 11 2.066 2.037 3.983 1.00 0.00 H new ATOM 0 HA CYS A 11 4.912 2.442 3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.415 1.716 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.024 0.432 2.147 1.00 0.00 H new ATOM 181 N ARG A 12 4.330 4.502 1.843 1.00 0.00 N ATOM 182 CA ARG A 12 4.038 5.851 1.373 1.00 0.00 C ATOM 183 C ARG A 12 4.116 5.932 -0.149 1.00 0.00 C ATOM 184 O ARG A 12 4.705 5.070 -0.800 1.00 0.00 O ATOM 185 CB ARG A 12 5.004 6.857 2.003 1.00 0.00 C ATOM 186 CG ARG A 12 6.449 6.670 1.573 1.00 0.00 C ATOM 187 CD ARG A 12 7.213 5.789 2.549 1.00 0.00 C ATOM 188 NE ARG A 12 8.655 6.015 2.473 1.00 0.00 N ATOM 189 CZ ARG A 12 9.516 5.625 3.411 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.086 4.991 4.494 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.811 5.871 3.265 1.00 0.00 N ATOM 0 H ARG A 12 5.257 4.158 1.592 1.00 0.00 H new ATOM 0 HA ARG A 12 3.021 6.099 1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.685 7.866 1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.944 6.774 3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.479 6.224 0.579 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.937 7.642 1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.867 5.987 3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.998 4.742 2.338 1.00 0.00 H new ATOM 0 HE ARG A 12 9.023 6.499 1.654 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.091 4.800 4.612 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.750 4.695 5.209 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.147 6.359 2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.471 5.573 3.983 1.00 0.00 H new ATOM 205 N VAL A 13 3.510 6.975 -0.708 1.00 0.00 N ATOM 206 CA VAL A 13 3.500 7.177 -2.153 1.00 0.00 C ATOM 207 C VAL A 13 4.912 7.210 -2.726 1.00 0.00 C ATOM 208 O VAL A 13 5.205 6.553 -3.725 1.00 0.00 O ATOM 209 CB VAL A 13 2.787 8.492 -2.531 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.290 8.381 -2.303 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.361 9.663 -1.748 1.00 0.00 C ATOM 0 H VAL A 13 3.018 7.696 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 13 2.959 6.332 -2.578 1.00 0.00 H new ATOM 0 HB VAL A 13 2.958 8.673 -3.592 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.810 9.320 -2.577 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.887 7.575 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.097 8.168 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.843 10.579 -2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.229 9.487 -0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.423 9.764 -1.970 1.00 0.00 H new ATOM 221 N TYR A 14 5.779 7.997 -2.098 1.00 0.00 N ATOM 222 CA TYR A 14 7.159 8.142 -2.550 1.00 0.00 C ATOM 223 C TYR A 14 8.084 7.122 -1.887 1.00 0.00 C ATOM 224 O TYR A 14 9.287 7.354 -1.765 1.00 0.00 O ATOM 225 CB TYR A 14 7.642 9.564 -2.263 1.00 0.00 C ATOM 226 CG TYR A 14 6.580 10.609 -2.522 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.037 10.773 -3.791 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.105 11.415 -1.496 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.054 11.714 -4.029 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.120 12.356 -1.726 1.00 0.00 C ATOM 231 CZ TYR A 14 4.598 12.502 -2.994 1.00 0.00 C ATOM 232 OH TYR A 14 3.617 13.439 -3.226 1.00 0.00 O ATOM 0 H TYR A 14 5.549 8.547 -1.270 1.00 0.00 H new ATOM 0 HA TYR A 14 7.187 7.954 -3.623 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.964 9.630 -1.224 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.514 9.778 -2.881 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.389 10.155 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.512 11.304 -0.502 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.645 11.832 -5.021 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.761 12.974 -0.917 1.00 0.00 H new ATOM 0 HH TYR A 14 3.409 13.908 -2.391 1.00 0.00 H new ATOM 242 N SER A 15 7.520 5.994 -1.462 1.00 0.00 N ATOM 243 CA SER A 15 8.305 4.948 -0.815 1.00 0.00 C ATOM 244 C SER A 15 9.331 4.364 -1.782 1.00 0.00 C ATOM 245 O SER A 15 9.348 4.706 -2.964 1.00 0.00 O ATOM 246 CB SER A 15 7.389 3.839 -0.298 1.00 0.00 C ATOM 247 OG SER A 15 8.072 2.997 0.615 1.00 0.00 O ATOM 0 H SER A 15 6.526 5.782 -1.554 1.00 0.00 H new ATOM 0 HA SER A 15 8.835 5.394 0.027 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.519 4.279 0.189 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.020 3.248 -1.136 1.00 0.00 H new ATOM 0 HG SER A 15 7.464 2.297 0.932 1.00 0.00 H new ATOM 253 N GLY A 16 10.181 3.479 -1.272 1.00 0.00 N ATOM 254 CA GLY A 16 11.195 2.860 -2.104 1.00 0.00 C ATOM 255 C GLY A 16 10.616 1.823 -3.045 1.00 0.00 C ATOM 256 O GLY A 16 9.699 2.114 -3.813 1.00 0.00 O ATOM 0 H GLY A 16 10.185 3.180 -0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.704 3.629 -2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.946 2.391 -1.468 1.00 0.00 H new ATOM 260 N ARG A 17 11.153 0.609 -2.985 1.00 0.00 N ATOM 261 CA ARG A 17 10.682 -0.477 -3.839 1.00 0.00 C ATOM 262 C ARG A 17 9.200 -0.749 -3.606 1.00 0.00 C ATOM 263 O ARG A 17 8.633 -0.330 -2.597 1.00 0.00 O ATOM 264 CB ARG A 17 11.494 -1.748 -3.579 1.00 0.00 C ATOM 265 CG ARG A 17 12.678 -1.916 -4.520 1.00 0.00 C ATOM 266 CD ARG A 17 12.976 -3.383 -4.784 1.00 0.00 C ATOM 267 NE ARG A 17 13.790 -3.568 -5.983 1.00 0.00 N ATOM 268 CZ ARG A 17 13.898 -4.724 -6.635 1.00 0.00 C ATOM 269 NH1 ARG A 17 13.247 -5.798 -6.206 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.658 -4.806 -7.718 1.00 0.00 N ATOM 0 H ARG A 17 11.913 0.352 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 17 10.818 -0.174 -4.877 1.00 0.00 H new ATOM 0 HB2 ARG A 17 11.856 -1.734 -2.551 1.00 0.00 H new ATOM 0 HB3 ARG A 17 10.839 -2.614 -3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 17 12.469 -1.411 -5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.557 -1.437 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.494 -3.808 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.039 -3.929 -4.894 1.00 0.00 H new ATOM 0 HE ARG A 17 14.306 -2.764 -6.342 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.661 -5.740 -5.373 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.333 -6.681 -6.709 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.160 -3.983 -8.052 1.00 0.00 H new ATOM 0 HH22 ARG A 17 14.741 -5.692 -8.217 1.00 0.00 H new ATOM 284 N SER A 18 8.578 -1.454 -4.545 1.00 0.00 N ATOM 285 CA SER A 18 7.161 -1.783 -4.442 1.00 0.00 C ATOM 286 C SER A 18 6.925 -2.837 -3.366 1.00 0.00 C ATOM 287 O SER A 18 7.869 -3.332 -2.749 1.00 0.00 O ATOM 288 CB SER A 18 6.633 -2.283 -5.788 1.00 0.00 C ATOM 289 OG SER A 18 6.962 -1.384 -6.832 1.00 0.00 O ATOM 0 H SER A 18 9.033 -1.809 -5.386 1.00 0.00 H new ATOM 0 HA SER A 18 6.622 -0.878 -4.163 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.053 -3.265 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.551 -2.403 -5.735 1.00 0.00 H new ATOM 0 HG SER A 18 6.615 -1.728 -7.681 1.00 0.00 H new ATOM 295 N CYS A 19 5.659 -3.177 -3.148 1.00 0.00 N ATOM 296 CA CYS A 19 5.298 -4.175 -2.146 1.00 0.00 C ATOM 297 C CYS A 19 5.734 -5.568 -2.586 1.00 0.00 C ATOM 298 O CYS A 19 6.365 -5.732 -3.630 1.00 0.00 O ATOM 299 CB CYS A 19 3.789 -4.155 -1.899 1.00 0.00 C ATOM 300 SG CYS A 19 3.268 -3.016 -0.576 1.00 0.00 S ATOM 0 H CYS A 19 4.866 -2.777 -3.650 1.00 0.00 H new ATOM 0 HA CYS A 19 5.815 -3.928 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.284 -3.876 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.459 -5.163 -1.647 1.00 0.00 H new ATOM 305 N CYS A 20 5.394 -6.571 -1.782 1.00 0.00 N ATOM 306 CA CYS A 20 5.750 -7.952 -2.091 1.00 0.00 C ATOM 307 C CYS A 20 5.016 -8.438 -3.338 1.00 0.00 C ATOM 308 O CYS A 20 4.273 -7.685 -3.966 1.00 0.00 O ATOM 309 CB CYS A 20 5.424 -8.863 -0.906 1.00 0.00 C ATOM 310 SG CYS A 20 6.531 -8.649 0.525 1.00 0.00 S ATOM 0 H CYS A 20 4.873 -6.454 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 20 6.822 -7.989 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.398 -8.675 -0.589 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.471 -9.901 -1.236 1.00 0.00 H new ATOM 0 HG CYS A 20 6.938 -7.416 0.578 1.00 0.00 H new ATOM 315 N PHE A 21 5.232 -9.701 -3.689 1.00 0.00 N ATOM 316 CA PHE A 21 4.593 -10.289 -4.861 1.00 0.00 C ATOM 317 C PHE A 21 3.100 -10.494 -4.623 1.00 0.00 C ATOM 318 O PHE A 21 2.699 -11.335 -3.818 1.00 0.00 O ATOM 319 CB PHE A 21 5.254 -11.624 -5.212 1.00 0.00 C ATOM 320 CG PHE A 21 6.467 -11.481 -6.085 1.00 0.00 C ATOM 321 CD1 PHE A 21 6.336 -11.330 -7.456 1.00 0.00 C ATOM 322 CD2 PHE A 21 7.740 -11.498 -5.535 1.00 0.00 C ATOM 323 CE1 PHE A 21 7.451 -11.198 -8.263 1.00 0.00 C ATOM 324 CE2 PHE A 21 8.858 -11.366 -6.336 1.00 0.00 C ATOM 325 CZ PHE A 21 8.714 -11.217 -7.702 1.00 0.00 C ATOM 0 H PHE A 21 5.845 -10.337 -3.179 1.00 0.00 H new ATOM 0 HA PHE A 21 4.717 -9.599 -5.696 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.537 -12.133 -4.291 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.526 -12.259 -5.717 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.351 -11.315 -7.900 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.859 -11.616 -4.468 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.335 -11.080 -9.330 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.844 -11.379 -5.895 1.00 0.00 H new ATOM 0 HZ PHE A 21 9.587 -11.116 -8.330 1.00 0.00 H new ATOM 335 N GLY A 22 2.283 -9.722 -5.331 1.00 0.00 N ATOM 336 CA GLY A 22 0.844 -9.835 -5.186 1.00 0.00 C ATOM 337 C GLY A 22 0.252 -8.739 -4.316 1.00 0.00 C ATOM 338 O GLY A 22 -0.926 -8.794 -3.959 1.00 0.00 O ATOM 0 H GLY A 22 2.592 -9.020 -6.003 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.380 -9.800 -6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.602 -10.806 -4.754 1.00 0.00 H new ATOM 342 N TYR A 23 1.063 -7.742 -3.975 1.00 0.00 N ATOM 343 CA TYR A 23 0.603 -6.635 -3.143 1.00 0.00 C ATOM 344 C TYR A 23 1.176 -5.310 -3.637 1.00 0.00 C ATOM 345 O TYR A 23 2.266 -5.268 -4.207 1.00 0.00 O ATOM 346 CB TYR A 23 1.003 -6.866 -1.686 1.00 0.00 C ATOM 347 CG TYR A 23 0.486 -8.166 -1.114 1.00 0.00 C ATOM 348 CD1 TYR A 23 1.183 -9.355 -1.297 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.698 -8.207 -0.390 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.714 -10.545 -0.776 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.175 -9.394 0.135 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.465 -10.560 -0.061 1.00 0.00 C ATOM 353 OH TYR A 23 -0.935 -11.743 0.460 1.00 0.00 O ATOM 0 H TYR A 23 2.040 -7.678 -4.261 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.484 -6.588 -3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.090 -6.853 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.631 -6.039 -1.081 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.107 -9.348 -1.856 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.256 -7.296 -0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.268 -11.460 -0.928 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.098 -9.408 0.695 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.776 -11.580 0.936 1.00 0.00 H new ATOM 363 N TYR A 24 0.437 -4.229 -3.410 1.00 0.00 N ATOM 364 CA TYR A 24 0.876 -2.901 -3.829 1.00 0.00 C ATOM 365 C TYR A 24 0.665 -1.879 -2.718 1.00 0.00 C ATOM 366 O TYR A 24 0.209 -2.219 -1.627 1.00 0.00 O ATOM 367 CB TYR A 24 0.132 -2.462 -5.095 1.00 0.00 C ATOM 368 CG TYR A 24 -1.337 -2.831 -5.115 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.110 -2.775 -3.961 1.00 0.00 C ATOM 370 CD2 TYR A 24 -1.952 -3.231 -6.295 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.451 -3.109 -3.983 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.292 -3.566 -6.325 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.037 -3.503 -5.167 1.00 0.00 C ATOM 374 OH TYR A 24 -5.372 -3.836 -5.192 1.00 0.00 O ATOM 0 H TYR A 24 -0.468 -4.245 -2.939 1.00 0.00 H new ATOM 0 HA TYR A 24 1.942 -2.956 -4.048 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.224 -1.381 -5.200 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.619 -2.909 -5.962 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.655 -2.465 -3.032 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.372 -3.281 -7.205 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.037 -3.062 -3.077 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.753 -3.876 -7.251 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.528 -4.608 -4.609 1.00 0.00 H new ATOM 384 N CYS A 25 0.999 -0.625 -3.003 1.00 0.00 N ATOM 385 CA CYS A 25 0.845 0.448 -2.028 1.00 0.00 C ATOM 386 C CYS A 25 -0.303 1.375 -2.413 1.00 0.00 C ATOM 387 O CYS A 25 -0.275 2.009 -3.468 1.00 0.00 O ATOM 388 CB CYS A 25 2.143 1.250 -1.910 1.00 0.00 C ATOM 389 SG CYS A 25 2.142 2.470 -0.557 1.00 0.00 S ATOM 0 H CYS A 25 1.378 -0.327 -3.902 1.00 0.00 H new ATOM 0 HA CYS A 25 0.615 -0.005 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.973 0.559 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.325 1.768 -2.852 1.00 0.00 H new ATOM 394 N ARG A 26 -1.313 1.448 -1.552 1.00 0.00 N ATOM 395 CA ARG A 26 -2.472 2.298 -1.802 1.00 0.00 C ATOM 396 C ARG A 26 -2.554 3.421 -0.773 1.00 0.00 C ATOM 397 O ARG A 26 -2.284 3.214 0.410 1.00 0.00 O ATOM 398 CB ARG A 26 -3.756 1.468 -1.772 1.00 0.00 C ATOM 399 CG ARG A 26 -4.018 0.705 -3.059 1.00 0.00 C ATOM 400 CD ARG A 26 -5.381 0.033 -3.042 1.00 0.00 C ATOM 401 NE ARG A 26 -5.626 -0.743 -4.256 1.00 0.00 N ATOM 402 CZ ARG A 26 -5.997 -0.206 -5.417 1.00 0.00 C ATOM 403 NH1 ARG A 26 -6.168 1.106 -5.524 1.00 0.00 N ATOM 404 NH2 ARG A 26 -6.196 -0.984 -6.471 1.00 0.00 N ATOM 0 H ARG A 26 -1.352 0.929 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.359 2.743 -2.791 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.702 0.760 -0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.600 2.128 -1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.959 1.388 -3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.242 -0.047 -3.201 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.451 -0.622 -2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.157 0.791 -2.934 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.506 -1.755 -4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.015 1.708 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.452 1.512 -6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.065 -1.993 -6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.480 -0.574 -7.361 1.00 0.00 H new ATOM 418 N ARG A 27 -2.929 4.611 -1.230 1.00 0.00 N ATOM 419 CA ARG A 27 -3.046 5.767 -0.348 1.00 0.00 C ATOM 420 C ARG A 27 -4.386 5.760 0.382 1.00 0.00 C ATOM 421 O ARG A 27 -5.345 5.133 -0.067 1.00 0.00 O ATOM 422 CB ARG A 27 -2.895 7.064 -1.147 1.00 0.00 C ATOM 423 CG ARG A 27 -3.795 7.134 -2.368 1.00 0.00 C ATOM 424 CD ARG A 27 -3.897 8.553 -2.903 1.00 0.00 C ATOM 425 NE ARG A 27 -2.605 9.058 -3.362 1.00 0.00 N ATOM 426 CZ ARG A 27 -2.052 8.729 -4.527 1.00 0.00 C ATOM 427 NH1 ARG A 27 -2.673 7.897 -5.353 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.874 9.234 -4.866 1.00 0.00 N ATOM 0 H ARG A 27 -3.157 4.800 -2.206 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.248 5.710 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.114 7.910 -0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.857 7.167 -1.464 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.406 6.477 -3.146 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.789 6.769 -2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.610 8.580 -3.727 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.286 9.208 -2.123 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.097 9.700 -2.754 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.579 7.506 -5.097 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.244 7.649 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.393 9.874 -4.234 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.449 8.983 -5.759 1.00 0.00 H new ATOM 442 N ASP A 28 -4.441 6.460 1.509 1.00 0.00 N ATOM 443 CA ASP A 28 -5.663 6.536 2.302 1.00 0.00 C ATOM 444 C ASP A 28 -6.776 7.231 1.525 1.00 0.00 C ATOM 445 O ASP A 28 -7.804 6.627 1.219 1.00 0.00 O ATOM 446 CB ASP A 28 -5.398 7.283 3.611 1.00 0.00 C ATOM 447 CG ASP A 28 -4.740 6.403 4.656 1.00 0.00 C ATOM 448 OD1 ASP A 28 -5.134 5.223 4.771 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.834 6.894 5.361 1.00 0.00 O ATOM 0 H ASP A 28 -3.655 6.983 1.894 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.984 5.519 2.528 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.761 8.144 3.412 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.339 7.667 4.004 1.00 0.00 H new ATOM 454 N PHE A 29 -6.563 8.504 1.214 1.00 0.00 N ATOM 455 CA PHE A 29 -7.547 9.286 0.475 1.00 0.00 C ATOM 456 C PHE A 29 -6.859 10.282 -0.456 1.00 0.00 C ATOM 457 O PHE A 29 -5.687 10.611 -0.268 1.00 0.00 O ATOM 458 CB PHE A 29 -8.472 10.031 1.444 1.00 0.00 C ATOM 459 CG PHE A 29 -7.763 10.583 2.649 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.871 11.636 2.522 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.989 10.049 3.907 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.218 12.146 3.627 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.338 10.554 5.016 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.452 11.605 4.877 1.00 0.00 C ATOM 0 H PHE A 29 -5.717 9.017 1.462 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.142 8.600 -0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.958 10.849 0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.259 9.354 1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.684 12.063 1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.682 9.229 4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.525 12.967 3.514 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.522 10.127 5.991 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.944 12.003 5.743 1.00 0.00 H new ATOM 474 N PRO A 30 -7.580 10.780 -1.475 1.00 0.00 N ATOM 475 CA PRO A 30 -7.033 11.744 -2.434 1.00 0.00 C ATOM 476 C PRO A 30 -6.408 12.950 -1.741 1.00 0.00 C ATOM 477 O PRO A 30 -7.099 13.908 -1.396 1.00 0.00 O ATOM 478 CB PRO A 30 -8.252 12.172 -3.268 1.00 0.00 C ATOM 479 CG PRO A 30 -9.445 11.662 -2.528 1.00 0.00 C ATOM 480 CD PRO A 30 -8.980 10.451 -1.773 1.00 0.00 C ATOM 0 HA PRO A 30 -6.233 11.309 -3.033 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.292 13.256 -3.376 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.206 11.753 -4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.835 12.419 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.251 11.407 -3.216 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.561 10.291 -0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.065 9.543 -2.370 1.00 0.00 H new ATOM 488 N GLY A 31 -5.095 12.893 -1.538 1.00 0.00 N ATOM 489 CA GLY A 31 -4.397 13.984 -0.885 1.00 0.00 C ATOM 490 C GLY A 31 -3.413 13.502 0.165 1.00 0.00 C ATOM 491 O GLY A 31 -2.498 14.231 0.546 1.00 0.00 O ATOM 0 H GLY A 31 -4.503 12.110 -1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.865 14.570 -1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.124 14.648 -0.418 1.00 0.00 H new ATOM 495 N SER A 32 -3.601 12.272 0.634 1.00 0.00 N ATOM 496 CA SER A 32 -2.720 11.697 1.645 1.00 0.00 C ATOM 497 C SER A 32 -1.347 11.386 1.059 1.00 0.00 C ATOM 498 O SER A 32 -1.187 11.299 -0.159 1.00 0.00 O ATOM 499 CB SER A 32 -3.339 10.425 2.227 1.00 0.00 C ATOM 500 OG SER A 32 -2.726 10.075 3.456 1.00 0.00 O ATOM 0 H SER A 32 -4.354 11.655 0.331 1.00 0.00 H new ATOM 0 HA SER A 32 -2.596 12.431 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.408 10.574 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.230 9.606 1.516 1.00 0.00 H new ATOM 0 HG SER A 32 -2.293 9.200 3.368 1.00 0.00 H new ATOM 506 N ILE A 33 -0.358 11.221 1.932 1.00 0.00 N ATOM 507 CA ILE A 33 0.999 10.921 1.499 1.00 0.00 C ATOM 508 C ILE A 33 1.384 9.484 1.849 1.00 0.00 C ATOM 509 O ILE A 33 2.171 8.854 1.143 1.00 0.00 O ATOM 510 CB ILE A 33 2.015 11.899 2.125 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.440 11.560 1.676 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.909 11.881 3.643 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.464 12.594 2.089 1.00 0.00 C ATOM 0 H ILE A 33 -0.473 11.290 2.943 1.00 0.00 H new ATOM 0 HA ILE A 33 1.024 11.038 0.416 1.00 0.00 H new ATOM 0 HB ILE A 33 1.781 12.905 1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.723 10.593 2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.456 11.457 0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.633 12.577 4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.903 12.178 3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.114 10.875 4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.450 12.290 1.738 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.205 13.558 1.651 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.476 12.680 3.176 1.00 0.00 H new ATOM 525 N PHE A 34 0.816 8.967 2.936 1.00 0.00 N ATOM 526 CA PHE A 34 1.095 7.601 3.369 1.00 0.00 C ATOM 527 C PHE A 34 -0.172 6.752 3.345 1.00 0.00 C ATOM 528 O PHE A 34 -1.281 7.267 3.490 1.00 0.00 O ATOM 529 CB PHE A 34 1.703 7.589 4.774 1.00 0.00 C ATOM 530 CG PHE A 34 3.175 7.891 4.802 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.677 9.029 4.194 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.057 7.031 5.437 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.030 9.307 4.219 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.413 7.303 5.465 1.00 0.00 C ATOM 535 CZ PHE A 34 5.900 8.443 4.856 1.00 0.00 C ATOM 0 H PHE A 34 0.161 9.473 3.532 1.00 0.00 H new ATOM 0 HA PHE A 34 1.815 7.173 2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.180 8.319 5.392 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.534 6.611 5.224 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.002 9.708 3.694 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.681 6.138 5.915 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.407 10.199 3.741 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.090 6.625 5.963 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.958 8.659 4.878 1.00 0.00 H new ATOM 545 N GLY A 35 0.001 5.446 3.161 1.00 0.00 N ATOM 546 CA GLY A 35 -1.135 4.545 3.121 1.00 0.00 C ATOM 547 C GLY A 35 -0.802 3.165 3.656 1.00 0.00 C ATOM 548 O GLY A 35 0.071 3.018 4.511 1.00 0.00 O ATOM 0 H GLY A 35 0.908 4.997 3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.952 4.970 3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.489 4.457 2.094 1.00 0.00 H new ATOM 552 N THR A 36 -1.500 2.152 3.151 1.00 0.00 N ATOM 553 CA THR A 36 -1.274 0.779 3.585 1.00 0.00 C ATOM 554 C THR A 36 -1.139 -0.158 2.388 1.00 0.00 C ATOM 555 O THR A 36 -1.768 0.050 1.349 1.00 0.00 O ATOM 556 CB THR A 36 -2.421 0.314 4.485 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.616 1.222 5.555 1.00 0.00 O ATOM 558 CG2 THR A 36 -2.196 -1.057 5.083 1.00 0.00 C ATOM 0 H THR A 36 -2.226 2.257 2.442 1.00 0.00 H new ATOM 0 HA THR A 36 -0.342 0.751 4.149 1.00 0.00 H new ATOM 0 HB THR A 36 -3.297 0.270 3.837 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.354 0.909 6.119 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.047 -1.325 5.710 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.090 -1.790 4.283 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.289 -1.046 5.688 1.00 0.00 H new ATOM 566 N CYS A 37 -0.314 -1.189 2.540 1.00 0.00 N ATOM 567 CA CYS A 37 -0.093 -2.158 1.473 1.00 0.00 C ATOM 568 C CYS A 37 -1.226 -3.179 1.417 1.00 0.00 C ATOM 569 O CYS A 37 -1.549 -3.816 2.420 1.00 0.00 O ATOM 570 CB CYS A 37 1.242 -2.876 1.678 1.00 0.00 C ATOM 571 SG CYS A 37 1.712 -3.977 0.304 1.00 0.00 S ATOM 0 H CYS A 37 0.213 -1.375 3.393 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.069 -1.617 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.026 -2.131 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.191 -3.460 2.597 1.00 0.00 H new ATOM 576 N SER A 38 -1.823 -3.330 0.239 1.00 0.00 N ATOM 577 CA SER A 38 -2.919 -4.274 0.053 1.00 0.00 C ATOM 578 C SER A 38 -2.674 -5.162 -1.164 1.00 0.00 C ATOM 579 O SER A 38 -1.978 -4.771 -2.100 1.00 0.00 O ATOM 580 CB SER A 38 -4.243 -3.525 -0.109 1.00 0.00 C ATOM 581 OG SER A 38 -4.701 -3.024 1.136 1.00 0.00 O ATOM 0 H SER A 38 -1.566 -2.811 -0.601 1.00 0.00 H new ATOM 0 HA SER A 38 -2.972 -4.908 0.938 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.115 -2.701 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.993 -4.193 -0.534 1.00 0.00 H new ATOM 0 HG SER A 38 -5.548 -2.548 1.006 1.00 0.00 H new ATOM 587 N ARG A 39 -3.250 -6.360 -1.142 1.00 0.00 N ATOM 588 CA ARG A 39 -3.096 -7.303 -2.246 1.00 0.00 C ATOM 589 C ARG A 39 -3.641 -6.718 -3.543 1.00 0.00 C ATOM 590 O ARG A 39 -4.320 -5.691 -3.536 1.00 0.00 O ATOM 591 CB ARG A 39 -3.809 -8.620 -1.928 1.00 0.00 C ATOM 592 CG ARG A 39 -5.259 -8.443 -1.507 1.00 0.00 C ATOM 593 CD ARG A 39 -6.204 -8.549 -2.694 1.00 0.00 C ATOM 594 NE ARG A 39 -7.527 -8.012 -2.387 1.00 0.00 N ATOM 595 CZ ARG A 39 -8.403 -7.621 -3.311 1.00 0.00 C ATOM 596 NH1 ARG A 39 -8.102 -7.712 -4.601 1.00 0.00 N ATOM 597 NH2 ARG A 39 -9.582 -7.140 -2.944 1.00 0.00 N ATOM 0 H ARG A 39 -3.827 -6.701 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.031 -7.497 -2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.771 -9.265 -2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.269 -9.133 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.518 -9.199 -0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.383 -7.472 -1.028 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.782 -8.011 -3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.296 -9.593 -2.992 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.796 -7.932 -1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.196 -8.083 -4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.777 -7.411 -5.305 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.818 -7.069 -1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.253 -6.840 -3.651 1.00 0.00 H new ATOM 611 N ARG A 40 -3.341 -7.380 -4.656 1.00 0.00 N ATOM 612 CA ARG A 40 -3.803 -6.927 -5.964 1.00 0.00 C ATOM 613 C ARG A 40 -5.042 -7.702 -6.400 1.00 0.00 C ATOM 614 O ARG A 40 -6.028 -7.116 -6.845 1.00 0.00 O ATOM 615 CB ARG A 40 -2.694 -7.087 -7.006 1.00 0.00 C ATOM 616 CG ARG A 40 -1.341 -6.574 -6.539 1.00 0.00 C ATOM 617 CD ARG A 40 -0.569 -5.919 -7.675 1.00 0.00 C ATOM 618 NE ARG A 40 0.521 -6.766 -8.156 1.00 0.00 N ATOM 619 CZ ARG A 40 0.360 -7.763 -9.023 1.00 0.00 C ATOM 620 NH1 ARG A 40 -0.843 -8.044 -9.508 1.00 0.00 N ATOM 621 NH2 ARG A 40 1.406 -8.481 -9.409 1.00 0.00 N ATOM 0 H ARG A 40 -2.780 -8.232 -4.679 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.065 -5.872 -5.883 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.603 -8.141 -7.268 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.981 -6.556 -7.914 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.482 -5.855 -5.732 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.759 -7.400 -6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.250 -5.702 -8.498 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.165 -4.965 -7.336 1.00 0.00 H new ATOM 0 HE ARG A 40 1.461 -6.582 -7.806 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.651 -7.494 -9.217 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.959 -8.809 -10.172 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.334 -8.269 -9.041 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.283 -9.245 -10.073 1.00 0.00 H new