USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -8.34! K(o=-15!,f=-3.8) USER MOD Set 1.2: A 53 GLN : amide:sc= -7.13! K(o=-15!,f=-1.4) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0251 USER MOD Single : A 10 HIS : no HE2:sc= 0.478 K(o=0.48,f=-2.9!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.006 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.839 X(o=-0.84,f=-0.69!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 3.886 -6.138 8.781 1.00 0.00 N ATOM 88 CA LEU A 6 2.768 -6.670 7.948 1.00 0.00 C ATOM 89 C LEU A 6 2.140 -5.519 7.154 1.00 0.00 C ATOM 90 O LEU A 6 1.575 -4.614 7.727 1.00 0.00 O ATOM 91 CB LEU A 6 1.699 -7.259 8.885 1.00 0.00 C ATOM 92 CG LEU A 6 1.855 -8.783 9.046 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.325 -9.159 9.296 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.003 -9.245 10.231 1.00 0.00 C ATOM 0 HA LEU A 6 3.142 -7.433 7.265 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.769 -6.781 9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.708 -7.035 8.491 1.00 0.00 H new ATOM 0 HG LEU A 6 1.526 -9.271 8.129 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.410 -10.240 9.407 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.933 -8.831 8.453 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.675 -8.672 10.206 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.106 -10.323 10.355 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.338 -8.742 11.138 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.043 -8.999 10.045 1.00 0.00 H new ATOM 106 N CYS A 7 2.208 -5.559 5.847 1.00 0.00 N ATOM 107 CA CYS A 7 1.595 -4.470 5.026 1.00 0.00 C ATOM 108 C CYS A 7 0.703 -5.068 3.937 1.00 0.00 C ATOM 109 O CYS A 7 1.127 -5.878 3.137 1.00 0.00 O ATOM 110 CB CYS A 7 2.711 -3.643 4.393 1.00 0.00 C ATOM 111 SG CYS A 7 3.816 -3.054 5.701 1.00 0.00 S ATOM 0 H CYS A 7 2.662 -6.300 5.312 1.00 0.00 H new ATOM 0 HA CYS A 7 0.980 -3.834 5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.266 -4.246 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.291 -2.799 3.845 1.00 0.00 H new ATOM 116 N GLY A 8 -0.534 -4.652 3.905 1.00 0.00 N ATOM 117 CA GLY A 8 -1.485 -5.158 2.877 1.00 0.00 C ATOM 118 C GLY A 8 -1.675 -6.670 3.005 1.00 0.00 C ATOM 119 O GLY A 8 -1.840 -7.200 4.085 1.00 0.00 O ATOM 0 H GLY A 8 -0.930 -3.974 4.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.446 -4.656 2.987 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.112 -4.917 1.881 1.00 0.00 H new ATOM 123 N SER A 9 -1.676 -7.359 1.895 1.00 0.00 N ATOM 124 CA SER A 9 -1.878 -8.837 1.911 1.00 0.00 C ATOM 125 C SER A 9 -1.092 -9.480 3.057 1.00 0.00 C ATOM 126 O SER A 9 -1.525 -10.451 3.643 1.00 0.00 O ATOM 127 CB SER A 9 -1.406 -9.424 0.580 1.00 0.00 C ATOM 128 OG SER A 9 -1.870 -8.604 -0.485 1.00 0.00 O ATOM 0 H SER A 9 -1.544 -6.956 0.967 1.00 0.00 H new ATOM 0 HA SER A 9 -2.938 -9.044 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.318 -9.484 0.561 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.783 -10.440 0.463 1.00 0.00 H new ATOM 0 HG SER A 9 -1.568 -8.976 -1.340 1.00 0.00 H new ATOM 134 N HIS A 10 0.054 -8.957 3.390 1.00 0.00 N ATOM 135 CA HIS A 10 0.838 -9.564 4.500 1.00 0.00 C ATOM 136 C HIS A 10 0.022 -9.468 5.790 1.00 0.00 C ATOM 137 O HIS A 10 0.063 -10.344 6.632 1.00 0.00 O ATOM 138 CB HIS A 10 2.168 -8.816 4.658 1.00 0.00 C ATOM 139 CG HIS A 10 3.183 -9.702 5.328 1.00 0.00 C ATOM 140 ND1 HIS A 10 2.818 -10.719 6.197 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.554 -9.744 5.253 1.00 0.00 C ATOM 142 CE1 HIS A 10 3.946 -11.326 6.607 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.027 -10.770 6.060 1.00 0.00 N ATOM 0 H HIS A 10 0.479 -8.143 2.946 1.00 0.00 H new ATOM 0 HA HIS A 10 1.049 -10.611 4.281 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.536 -8.502 3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.018 -7.912 5.247 1.00 0.00 H new ATOM 0 HD1 HIS A 10 1.867 -10.962 6.475 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.168 -9.083 4.659 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.973 -12.159 7.293 1.00 0.00 H new ATOM 151 N LEU A 11 -0.728 -8.412 5.945 1.00 0.00 N ATOM 152 CA LEU A 11 -1.556 -8.258 7.171 1.00 0.00 C ATOM 153 C LEU A 11 -2.705 -9.252 7.099 1.00 0.00 C ATOM 154 O LEU A 11 -2.958 -10.000 8.023 1.00 0.00 O ATOM 155 CB LEU A 11 -2.087 -6.815 7.235 1.00 0.00 C ATOM 156 CG LEU A 11 -2.931 -6.558 8.497 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.271 -7.158 9.754 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.122 -5.039 8.695 1.00 0.00 C ATOM 0 H LEU A 11 -0.802 -7.648 5.273 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.968 -8.453 8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.247 -6.120 7.214 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.690 -6.613 6.350 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.897 -7.043 8.356 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.896 -6.956 10.624 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.161 -8.235 9.628 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.289 -6.707 9.900 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.720 -4.861 9.589 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.149 -4.562 8.808 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.633 -4.620 7.828 1.00 0.00 H new ATOM 170 N VAL A 12 -3.384 -9.284 5.995 1.00 0.00 N ATOM 171 CA VAL A 12 -4.499 -10.249 5.837 1.00 0.00 C ATOM 172 C VAL A 12 -3.943 -11.656 6.004 1.00 0.00 C ATOM 173 O VAL A 12 -4.330 -12.392 6.889 1.00 0.00 O ATOM 174 CB VAL A 12 -5.092 -10.090 4.429 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.932 -11.332 4.024 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.954 -8.828 4.410 1.00 0.00 C ATOM 0 H VAL A 12 -3.215 -8.681 5.190 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.275 -10.068 6.581 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.282 -10.003 3.704 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.337 -11.187 3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.298 -12.219 4.034 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.751 -11.464 4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.385 -8.697 3.417 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.755 -8.923 5.144 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.338 -7.963 4.655 1.00 0.00 H new ATOM 186 N GLU A 13 -3.040 -12.028 5.145 1.00 0.00 N ATOM 187 CA GLU A 13 -2.443 -13.387 5.224 1.00 0.00 C ATOM 188 C GLU A 13 -2.100 -13.721 6.671 1.00 0.00 C ATOM 189 O GLU A 13 -2.119 -14.864 7.061 1.00 0.00 O ATOM 190 CB GLU A 13 -1.172 -13.435 4.374 1.00 0.00 C ATOM 191 CG GLU A 13 -1.542 -13.262 2.899 1.00 0.00 C ATOM 192 CD GLU A 13 -0.303 -12.853 2.099 1.00 0.00 C ATOM 193 OE1 GLU A 13 -0.216 -11.692 1.733 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.536 -13.706 1.866 1.00 0.00 O ATOM 0 H GLU A 13 -2.687 -11.445 4.386 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.162 -14.116 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.484 -12.648 4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.657 -14.384 4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.950 -14.193 2.505 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.319 -12.505 2.796 1.00 0.00 H new ATOM 201 N ALA A 14 -1.788 -12.737 7.474 1.00 0.00 N ATOM 202 CA ALA A 14 -1.447 -13.022 8.896 1.00 0.00 C ATOM 203 C ALA A 14 -2.731 -13.091 9.733 1.00 0.00 C ATOM 204 O ALA A 14 -3.038 -14.108 10.322 1.00 0.00 O ATOM 205 CB ALA A 14 -0.539 -11.903 9.410 1.00 0.00 C ATOM 0 H ALA A 14 -1.755 -11.753 7.207 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.932 -13.979 8.976 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.279 -12.095 10.451 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.370 -11.867 8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.060 -10.949 9.336 1.00 0.00 H new ATOM 211 N LEU A 15 -3.481 -12.020 9.796 1.00 0.00 N ATOM 212 CA LEU A 15 -4.739 -12.038 10.605 1.00 0.00 C ATOM 213 C LEU A 15 -5.530 -13.308 10.295 1.00 0.00 C ATOM 214 O LEU A 15 -6.152 -13.894 11.158 1.00 0.00 O ATOM 215 CB LEU A 15 -5.606 -10.822 10.248 1.00 0.00 C ATOM 216 CG LEU A 15 -5.056 -9.548 10.926 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.472 -8.298 10.133 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.618 -9.434 12.351 1.00 0.00 C ATOM 0 H LEU A 15 -3.279 -11.138 9.325 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.478 -12.009 11.663 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.625 -10.686 9.167 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.634 -10.995 10.566 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.969 -9.616 10.956 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.077 -7.408 10.623 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.075 -8.361 9.120 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.560 -8.238 10.093 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.227 -8.534 12.825 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.706 -9.379 12.310 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.320 -10.308 12.931 1.00 0.00 H new ATOM 230 N TYR A 16 -5.515 -13.731 9.064 1.00 0.00 N ATOM 231 CA TYR A 16 -6.268 -14.952 8.686 1.00 0.00 C ATOM 232 C TYR A 16 -5.891 -16.088 9.652 1.00 0.00 C ATOM 233 O TYR A 16 -6.733 -16.845 10.093 1.00 0.00 O ATOM 234 CB TYR A 16 -5.909 -15.296 7.226 1.00 0.00 C ATOM 235 CG TYR A 16 -5.992 -16.790 6.976 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.920 -17.459 6.371 1.00 0.00 C ATOM 237 CD2 TYR A 16 -7.135 -17.503 7.358 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.990 -18.838 6.149 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.206 -18.884 7.134 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.133 -19.551 6.529 1.00 0.00 C ATOM 241 OH TYR A 16 -6.202 -20.912 6.310 1.00 0.00 O ATOM 0 H TYR A 16 -5.010 -13.280 8.301 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.345 -14.801 8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.586 -14.774 6.550 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.902 -14.943 7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.039 -16.909 6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.962 -16.988 7.825 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.162 -19.353 5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.088 -19.434 7.428 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.062 -21.252 6.633 1.00 0.00 H new ATOM 251 N LEU A 17 -4.635 -16.205 9.986 1.00 0.00 N ATOM 252 CA LEU A 17 -4.208 -17.280 10.926 1.00 0.00 C ATOM 253 C LEU A 17 -4.571 -16.864 12.348 1.00 0.00 C ATOM 254 O LEU A 17 -5.190 -17.601 13.090 1.00 0.00 O ATOM 255 CB LEU A 17 -2.689 -17.472 10.843 1.00 0.00 C ATOM 256 CG LEU A 17 -2.295 -18.138 9.510 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.184 -17.082 8.410 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.934 -18.823 9.665 1.00 0.00 C ATOM 0 H LEU A 17 -3.885 -15.602 9.648 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.708 -18.212 10.661 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.190 -16.507 10.934 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.349 -18.087 11.677 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.058 -18.869 9.243 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.905 -17.562 7.472 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.144 -16.580 8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.424 -16.350 8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.654 -19.294 8.723 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.182 -18.082 9.937 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.995 -19.581 10.446 1.00 0.00 H new ATOM 270 N VAL A 18 -4.187 -15.680 12.728 1.00 0.00 N ATOM 271 CA VAL A 18 -4.498 -15.191 14.099 1.00 0.00 C ATOM 272 C VAL A 18 -5.990 -15.396 14.379 1.00 0.00 C ATOM 273 O VAL A 18 -6.376 -16.004 15.358 1.00 0.00 O ATOM 274 CB VAL A 18 -4.173 -13.695 14.178 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.267 -13.218 15.621 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.756 -13.438 13.653 1.00 0.00 C ATOM 0 H VAL A 18 -3.667 -15.025 12.144 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.907 -15.740 14.833 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.891 -13.149 13.567 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.035 -12.154 15.668 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.277 -13.386 15.995 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.557 -13.772 16.234 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.533 -12.373 13.713 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.038 -13.993 14.257 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.687 -13.765 12.616 1.00 0.00 H new ATOM 286 N CYS A 19 -6.825 -14.882 13.522 1.00 0.00 N ATOM 287 CA CYS A 19 -8.297 -15.019 13.711 1.00 0.00 C ATOM 288 C CYS A 19 -8.763 -16.404 13.264 1.00 0.00 C ATOM 289 O CYS A 19 -9.819 -16.865 13.649 1.00 0.00 O ATOM 290 CB CYS A 19 -8.984 -13.953 12.864 1.00 0.00 C ATOM 291 SG CYS A 19 -8.077 -12.412 13.073 1.00 0.00 S ATOM 0 H CYS A 19 -6.548 -14.366 12.687 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.548 -14.894 14.764 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.997 -14.249 11.815 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.022 -13.830 13.173 1.00 0.00 H new ATOM 296 N GLY A 20 -7.998 -17.068 12.445 1.00 0.00 N ATOM 297 CA GLY A 20 -8.421 -18.413 11.975 1.00 0.00 C ATOM 298 C GLY A 20 -9.828 -18.308 11.384 1.00 0.00 C ATOM 299 O GLY A 20 -10.051 -17.617 10.410 1.00 0.00 O ATOM 0 H GLY A 20 -7.103 -16.739 12.083 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.724 -18.788 11.226 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.411 -19.122 12.802 1.00 0.00 H new ATOM 303 N GLU A 21 -10.783 -18.979 11.969 1.00 0.00 N ATOM 304 CA GLU A 21 -12.177 -18.906 11.442 1.00 0.00 C ATOM 305 C GLU A 21 -12.881 -17.677 12.020 1.00 0.00 C ATOM 306 O GLU A 21 -13.841 -17.183 11.463 1.00 0.00 O ATOM 307 CB GLU A 21 -12.942 -20.169 11.843 1.00 0.00 C ATOM 308 CG GLU A 21 -12.401 -21.367 11.059 1.00 0.00 C ATOM 309 CD GLU A 21 -13.159 -22.630 11.470 1.00 0.00 C ATOM 310 OE1 GLU A 21 -12.595 -23.422 12.208 1.00 0.00 O ATOM 311 OE2 GLU A 21 -14.290 -22.785 11.039 1.00 0.00 O ATOM 0 H GLU A 21 -10.659 -19.574 12.788 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.149 -18.828 10.355 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.838 -20.345 12.914 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -14.006 -20.041 11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.513 -21.195 9.988 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.335 -21.490 11.252 1.00 0.00 H new ATOM 318 N ARG A 22 -12.415 -17.179 13.131 1.00 0.00 N ATOM 319 CA ARG A 22 -13.064 -15.983 13.737 1.00 0.00 C ATOM 320 C ARG A 22 -13.119 -14.861 12.698 1.00 0.00 C ATOM 321 O ARG A 22 -14.087 -14.132 12.608 1.00 0.00 O ATOM 322 CB ARG A 22 -12.253 -15.525 14.950 1.00 0.00 C ATOM 323 CG ARG A 22 -12.078 -16.702 15.921 1.00 0.00 C ATOM 324 CD ARG A 22 -11.377 -16.235 17.218 1.00 0.00 C ATOM 325 NE ARG A 22 -10.305 -17.210 17.606 1.00 0.00 N ATOM 326 CZ ARG A 22 -10.525 -18.501 17.607 1.00 0.00 C ATOM 327 NH1 ARG A 22 -9.551 -19.323 17.886 1.00 0.00 N ATOM 328 NH2 ARG A 22 -11.717 -18.970 17.364 1.00 0.00 N ATOM 0 H ARG A 22 -11.615 -17.547 13.645 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.076 -16.233 14.055 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.279 -15.155 14.631 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.760 -14.699 15.450 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.051 -17.131 16.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.491 -17.488 15.446 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.943 -15.246 17.070 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.107 -16.146 18.023 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.385 -16.860 17.875 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.623 -18.959 18.102 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.718 -20.329 17.888 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.487 -18.330 17.171 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.879 -19.977 17.367 1.00 0.00 H new ATOM 342 N GLY A 23 -12.094 -14.727 11.903 1.00 0.00 N ATOM 343 CA GLY A 23 -12.093 -13.663 10.857 1.00 0.00 C ATOM 344 C GLY A 23 -11.850 -12.288 11.490 1.00 0.00 C ATOM 345 O GLY A 23 -12.016 -12.097 12.677 1.00 0.00 O ATOM 0 H GLY A 23 -11.256 -15.308 11.931 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.319 -13.872 10.118 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.046 -13.663 10.329 1.00 0.00 H new ATOM 349 N PHE A 24 -11.467 -11.330 10.686 1.00 0.00 N ATOM 350 CA PHE A 24 -11.211 -9.943 11.188 1.00 0.00 C ATOM 351 C PHE A 24 -11.802 -8.961 10.181 1.00 0.00 C ATOM 352 O PHE A 24 -12.237 -9.352 9.117 1.00 0.00 O ATOM 353 CB PHE A 24 -9.710 -9.697 11.292 1.00 0.00 C ATOM 354 CG PHE A 24 -9.064 -10.014 9.966 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.935 -11.347 9.550 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.602 -8.976 9.149 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.344 -11.640 8.316 1.00 0.00 C ATOM 358 CE2 PHE A 24 -8.008 -9.270 7.915 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.882 -10.601 7.502 1.00 0.00 C ATOM 0 H PHE A 24 -11.318 -11.451 9.684 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.663 -9.814 12.171 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.517 -8.660 11.566 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.281 -10.319 12.078 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.292 -12.147 10.182 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.703 -7.950 9.469 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.245 -12.666 7.993 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.648 -8.471 7.284 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.426 -10.827 6.550 1.00 0.00 H new ATOM 369 N PHE A 25 -11.820 -7.693 10.498 1.00 0.00 N ATOM 370 CA PHE A 25 -12.379 -6.683 9.556 1.00 0.00 C ATOM 371 C PHE A 25 -11.235 -5.810 9.024 1.00 0.00 C ATOM 372 O PHE A 25 -10.524 -5.178 9.779 1.00 0.00 O ATOM 373 CB PHE A 25 -13.399 -5.833 10.318 1.00 0.00 C ATOM 374 CG PHE A 25 -12.683 -4.839 11.205 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.616 -3.501 10.827 1.00 0.00 C ATOM 376 CD2 PHE A 25 -12.079 -5.263 12.391 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.946 -2.574 11.632 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.408 -4.339 13.199 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.341 -2.994 12.820 1.00 0.00 C ATOM 0 H PHE A 25 -11.468 -7.312 11.377 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.870 -7.165 8.710 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -14.044 -5.307 9.615 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -14.041 -6.475 10.921 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -13.083 -3.177 9.909 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.130 -6.301 12.683 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.896 -1.536 11.336 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.941 -4.664 14.117 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.823 -2.281 13.444 1.00 0.00 H new ATOM 389 N TYR A 26 -11.047 -5.770 7.733 1.00 0.00 N ATOM 390 CA TYR A 26 -9.943 -4.933 7.172 1.00 0.00 C ATOM 391 C TYR A 26 -10.457 -3.510 6.961 1.00 0.00 C ATOM 392 O TYR A 26 -11.643 -3.282 6.829 1.00 0.00 O ATOM 393 CB TYR A 26 -9.468 -5.526 5.831 1.00 0.00 C ATOM 394 CG TYR A 26 -8.033 -5.111 5.562 1.00 0.00 C ATOM 395 CD1 TYR A 26 -7.013 -5.558 6.410 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.720 -4.292 4.468 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.685 -5.190 6.170 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.389 -3.921 4.229 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.373 -4.371 5.081 1.00 0.00 C ATOM 400 OH TYR A 26 -4.062 -4.008 4.844 1.00 0.00 O ATOM 0 H TYR A 26 -11.605 -6.276 7.045 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.102 -4.919 7.866 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.542 -6.613 5.857 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.113 -5.182 5.022 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.252 -6.189 7.253 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.504 -3.947 3.810 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.901 -5.539 6.826 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.148 -3.288 3.388 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.019 -3.438 4.048 1.00 0.00 H new ATOM 583 N ARG A 38 -5.207 3.325 10.105 1.00 0.00 N ATOM 584 CA ARG A 38 -3.912 3.612 10.787 1.00 0.00 C ATOM 585 C ARG A 38 -3.848 2.858 12.116 1.00 0.00 C ATOM 586 O ARG A 38 -2.805 2.744 12.728 1.00 0.00 O ATOM 587 CB ARG A 38 -3.789 5.114 11.047 1.00 0.00 C ATOM 588 CG ARG A 38 -5.108 5.644 11.612 1.00 0.00 C ATOM 589 CD ARG A 38 -4.877 7.012 12.258 1.00 0.00 C ATOM 590 NE ARG A 38 -4.088 6.841 13.509 1.00 0.00 N ATOM 591 CZ ARG A 38 -3.511 7.871 14.061 1.00 0.00 C ATOM 592 NH1 ARG A 38 -2.825 7.723 15.161 1.00 0.00 N ATOM 593 NH2 ARG A 38 -3.620 9.050 13.512 1.00 0.00 N ATOM 0 HA ARG A 38 -3.092 3.286 10.147 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.977 5.307 11.748 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.542 5.635 10.122 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.849 5.727 10.817 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.507 4.946 12.348 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.347 7.668 11.567 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.832 7.488 12.480 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.999 5.918 13.934 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -2.740 6.801 15.589 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.373 8.529 15.593 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.156 9.164 12.652 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.169 9.857 13.943 1.00 0.00 H new ATOM 607 N GLY A 39 -4.952 2.341 12.570 1.00 0.00 N ATOM 608 CA GLY A 39 -4.949 1.594 13.858 1.00 0.00 C ATOM 609 C GLY A 39 -4.485 0.154 13.623 1.00 0.00 C ATOM 610 O GLY A 39 -3.757 -0.409 14.415 1.00 0.00 O ATOM 0 H GLY A 39 -5.858 2.403 12.106 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.289 2.086 14.572 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.949 1.597 14.293 1.00 0.00 H new ATOM 614 N ILE A 40 -4.920 -0.454 12.546 1.00 0.00 N ATOM 615 CA ILE A 40 -4.531 -1.873 12.253 1.00 0.00 C ATOM 616 C ILE A 40 -3.393 -1.912 11.206 1.00 0.00 C ATOM 617 O ILE A 40 -2.393 -2.577 11.396 1.00 0.00 O ATOM 618 CB ILE A 40 -5.804 -2.617 11.759 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.805 -4.136 12.126 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.998 -2.444 10.246 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.395 -4.766 12.144 1.00 0.00 C ATOM 0 H ILE A 40 -5.532 -0.026 11.851 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.149 -2.367 13.146 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.641 -2.156 12.283 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.264 -4.265 13.106 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.426 -4.674 11.410 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.896 -2.976 9.931 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.102 -1.385 10.011 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.134 -2.849 9.720 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.471 -5.821 12.406 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.941 -4.669 11.158 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.777 -4.253 12.881 1.00 0.00 H new ATOM 633 N VAL A 41 -3.544 -1.236 10.093 1.00 0.00 N ATOM 634 CA VAL A 41 -2.478 -1.288 9.039 1.00 0.00 C ATOM 635 C VAL A 41 -1.176 -0.628 9.513 1.00 0.00 C ATOM 636 O VAL A 41 -0.153 -1.271 9.611 1.00 0.00 O ATOM 637 CB VAL A 41 -2.966 -0.572 7.769 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.115 -1.011 6.572 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.432 -0.927 7.502 1.00 0.00 C ATOM 0 H VAL A 41 -4.351 -0.655 9.868 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.275 -2.338 8.830 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.874 0.505 7.910 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.462 -0.502 5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.071 -0.754 6.754 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.205 -2.089 6.437 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.772 -0.416 6.601 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.527 -2.004 7.366 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.042 -0.613 8.349 1.00 0.00 H new ATOM 649 N GLU A 42 -1.191 0.650 9.771 1.00 0.00 N ATOM 650 CA GLU A 42 0.067 1.338 10.193 1.00 0.00 C ATOM 651 C GLU A 42 0.675 0.671 11.430 1.00 0.00 C ATOM 652 O GLU A 42 1.833 0.309 11.434 1.00 0.00 O ATOM 653 CB GLU A 42 -0.225 2.807 10.502 1.00 0.00 C ATOM 654 CG GLU A 42 -0.572 3.541 9.205 1.00 0.00 C ATOM 655 CD GLU A 42 -1.111 4.935 9.533 1.00 0.00 C ATOM 656 OE1 GLU A 42 -0.907 5.379 10.650 1.00 0.00 O ATOM 657 OE2 GLU A 42 -1.717 5.534 8.660 1.00 0.00 O ATOM 0 H GLU A 42 -2.015 1.248 9.709 1.00 0.00 H new ATOM 0 HA GLU A 42 0.782 1.265 9.374 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.052 2.884 11.208 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.642 3.270 10.974 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.312 3.621 8.573 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.315 2.976 8.643 1.00 0.00 H new ATOM 664 N GLN A 43 -0.076 0.522 12.486 1.00 0.00 N ATOM 665 CA GLN A 43 0.494 -0.101 13.720 1.00 0.00 C ATOM 666 C GLN A 43 1.295 -1.362 13.355 1.00 0.00 C ATOM 667 O GLN A 43 2.412 -1.545 13.797 1.00 0.00 O ATOM 668 CB GLN A 43 -0.652 -0.460 14.691 1.00 0.00 C ATOM 669 CG GLN A 43 -0.203 -0.286 16.154 1.00 0.00 C ATOM 670 CD GLN A 43 1.205 -0.860 16.352 1.00 0.00 C ATOM 671 OE1 GLN A 43 2.186 -0.163 16.188 1.00 0.00 O ATOM 672 NE2 GLN A 43 1.346 -2.109 16.700 1.00 0.00 N ATOM 0 H GLN A 43 -1.055 0.802 12.551 1.00 0.00 H new ATOM 0 HA GLN A 43 1.166 0.608 14.204 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.515 0.175 14.493 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -0.968 -1.489 14.523 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -0.213 0.771 16.421 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -0.905 -0.789 16.819 1.00 0.00 H new ATOM 0 HE21 GLN A 43 0.523 -2.696 16.838 1.00 0.00 H new ATOM 0 HE22 GLN A 43 2.279 -2.499 16.834 1.00 0.00 H new ATOM 681 N CYS A 44 0.733 -2.234 12.562 1.00 0.00 N ATOM 682 CA CYS A 44 1.455 -3.478 12.180 1.00 0.00 C ATOM 683 C CYS A 44 2.418 -3.192 11.020 1.00 0.00 C ATOM 684 O CYS A 44 3.595 -3.480 11.091 1.00 0.00 O ATOM 685 CB CYS A 44 0.419 -4.531 11.777 1.00 0.00 C ATOM 686 SG CYS A 44 -0.526 -5.009 13.243 1.00 0.00 S ATOM 0 H CYS A 44 -0.200 -2.136 12.161 1.00 0.00 H new ATOM 0 HA CYS A 44 2.044 -3.847 13.020 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.247 -4.132 11.012 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.914 -5.402 11.346 1.00 0.00 H new ATOM 691 N CYS A 45 1.931 -2.629 9.958 1.00 0.00 N ATOM 692 CA CYS A 45 2.816 -2.316 8.797 1.00 0.00 C ATOM 693 C CYS A 45 3.920 -1.345 9.227 1.00 0.00 C ATOM 694 O CYS A 45 5.089 -1.576 8.991 1.00 0.00 O ATOM 695 CB CYS A 45 1.977 -1.668 7.694 1.00 0.00 C ATOM 696 SG CYS A 45 3.024 -1.282 6.264 1.00 0.00 S ATOM 0 H CYS A 45 0.952 -2.368 9.837 1.00 0.00 H new ATOM 0 HA CYS A 45 3.272 -3.236 8.431 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.173 -2.340 7.395 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.509 -0.758 8.069 1.00 0.00 H new ATOM 701 N ARG A 46 3.558 -0.253 9.842 1.00 0.00 N ATOM 702 CA ARG A 46 4.585 0.740 10.270 1.00 0.00 C ATOM 703 C ARG A 46 5.464 0.143 11.375 1.00 0.00 C ATOM 704 O ARG A 46 6.651 0.395 11.429 1.00 0.00 O ATOM 705 CB ARG A 46 3.874 2.007 10.788 1.00 0.00 C ATOM 706 CG ARG A 46 4.808 3.242 10.736 1.00 0.00 C ATOM 707 CD ARG A 46 5.557 3.404 12.065 1.00 0.00 C ATOM 708 NE ARG A 46 6.527 4.528 11.953 1.00 0.00 N ATOM 709 CZ ARG A 46 7.052 5.048 13.028 1.00 0.00 C ATOM 710 NH1 ARG A 46 7.903 6.032 12.927 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.725 4.585 14.204 1.00 0.00 N ATOM 0 H ARG A 46 2.595 -0.005 10.067 1.00 0.00 H new ATOM 0 HA ARG A 46 5.220 0.998 9.422 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.984 2.197 10.188 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.540 1.845 11.813 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.522 3.131 9.920 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.224 4.139 10.529 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.850 3.598 12.872 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.080 2.481 12.315 1.00 0.00 H new ATOM 0 HE ARG A 46 6.781 4.892 11.035 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.157 6.394 12.008 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.314 6.439 13.767 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.059 3.817 14.282 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.136 4.992 15.044 1.00 0.00 H new ATOM 725 N SER A 47 4.896 -0.644 12.258 1.00 0.00 N ATOM 726 CA SER A 47 5.708 -1.250 13.363 1.00 0.00 C ATOM 727 C SER A 47 5.325 -2.718 13.527 1.00 0.00 C ATOM 728 O SER A 47 4.199 -3.099 13.303 1.00 0.00 O ATOM 729 CB SER A 47 5.428 -0.503 14.667 1.00 0.00 C ATOM 730 OG SER A 47 5.824 0.855 14.525 1.00 0.00 O ATOM 0 H SER A 47 3.907 -0.893 12.262 1.00 0.00 H new ATOM 0 HA SER A 47 6.768 -1.175 13.120 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.367 -0.561 14.912 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.971 -0.968 15.490 1.00 0.00 H new ATOM 0 HG SER A 47 5.644 1.337 15.359 1.00 0.00 H new ATOM 736 N ILE A 48 6.250 -3.546 13.919 1.00 0.00 N ATOM 737 CA ILE A 48 5.925 -4.988 14.088 1.00 0.00 C ATOM 738 C ILE A 48 4.976 -5.162 15.274 1.00 0.00 C ATOM 739 O ILE A 48 5.387 -5.175 16.417 1.00 0.00 O ATOM 740 CB ILE A 48 7.213 -5.772 14.343 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.239 -5.426 13.261 1.00 0.00 C ATOM 742 CG2 ILE A 48 6.916 -7.271 14.302 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.535 -6.196 13.519 1.00 0.00 C ATOM 0 H ILE A 48 7.214 -3.288 14.129 1.00 0.00 H new ATOM 0 HA ILE A 48 5.445 -5.362 13.184 1.00 0.00 H new ATOM 0 HB ILE A 48 7.612 -5.509 15.323 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.844 -5.678 12.277 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.435 -4.354 13.261 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.835 -7.829 14.484 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.183 -7.518 15.070 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.518 -7.536 13.323 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.265 -5.949 12.748 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.933 -5.922 14.496 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.333 -7.267 13.497 1.00 0.00 H new ATOM 755 N CYS A 49 3.704 -5.298 15.006 1.00 0.00 N ATOM 756 CA CYS A 49 2.720 -5.475 16.111 1.00 0.00 C ATOM 757 C CYS A 49 2.684 -6.948 16.522 1.00 0.00 C ATOM 758 O CYS A 49 2.751 -7.835 15.693 1.00 0.00 O ATOM 759 CB CYS A 49 1.333 -5.036 15.632 1.00 0.00 C ATOM 760 SG CYS A 49 0.764 -6.139 14.313 1.00 0.00 S ATOM 0 H CYS A 49 3.305 -5.294 14.067 1.00 0.00 H new ATOM 0 HA CYS A 49 3.013 -4.867 16.967 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.628 -5.054 16.463 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.371 -4.009 15.269 1.00 0.00 H new ATOM 765 N SER A 50 2.585 -7.218 17.794 1.00 0.00 N ATOM 766 CA SER A 50 2.553 -8.634 18.254 1.00 0.00 C ATOM 767 C SER A 50 1.223 -9.272 17.852 1.00 0.00 C ATOM 768 O SER A 50 0.257 -8.592 17.568 1.00 0.00 O ATOM 769 CB SER A 50 2.703 -8.680 19.775 1.00 0.00 C ATOM 770 OG SER A 50 3.753 -7.807 20.169 1.00 0.00 O ATOM 0 H SER A 50 2.525 -6.519 18.535 1.00 0.00 H new ATOM 0 HA SER A 50 3.373 -9.184 17.792 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.769 -8.384 20.253 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.919 -9.698 20.100 1.00 0.00 H new ATOM 0 HG SER A 50 3.851 -7.832 21.144 1.00 0.00 H new ATOM 776 N LEU A 51 1.165 -10.573 17.827 1.00 0.00 N ATOM 777 CA LEU A 51 -0.103 -11.254 17.446 1.00 0.00 C ATOM 778 C LEU A 51 -1.230 -10.764 18.354 1.00 0.00 C ATOM 779 O LEU A 51 -2.374 -10.693 17.956 1.00 0.00 O ATOM 780 CB LEU A 51 0.055 -12.768 17.607 1.00 0.00 C ATOM 781 CG LEU A 51 1.345 -13.234 16.925 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.503 -14.741 17.127 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.278 -12.921 15.423 1.00 0.00 C ATOM 0 H LEU A 51 1.941 -11.195 18.054 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.339 -11.025 16.407 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.078 -13.029 18.665 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.803 -13.280 17.171 1.00 0.00 H new ATOM 0 HG LEU A 51 2.197 -12.713 17.362 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.420 -15.079 16.644 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.552 -14.962 18.193 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.650 -15.258 16.688 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.197 -13.254 14.941 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.428 -13.440 14.981 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.162 -11.847 15.280 1.00 0.00 H new ATOM 795 N TYR A 52 -0.916 -10.424 19.574 1.00 0.00 N ATOM 796 CA TYR A 52 -1.974 -9.937 20.505 1.00 0.00 C ATOM 797 C TYR A 52 -2.795 -8.845 19.809 1.00 0.00 C ATOM 798 O TYR A 52 -4.007 -8.906 19.756 1.00 0.00 O ATOM 799 CB TYR A 52 -1.317 -9.372 21.776 1.00 0.00 C ATOM 800 CG TYR A 52 -2.294 -9.426 22.929 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.288 -8.452 23.039 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.204 -10.448 23.882 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.197 -8.495 24.103 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.112 -10.493 24.947 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.109 -9.516 25.058 1.00 0.00 C ATOM 806 OH TYR A 52 -5.005 -9.560 26.107 1.00 0.00 O ATOM 0 H TYR A 52 0.025 -10.462 19.966 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.632 -10.761 20.781 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.422 -9.946 22.019 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.999 -8.343 21.605 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.356 -7.665 22.303 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.435 -11.201 23.796 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.966 -7.741 24.187 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.043 -11.281 25.682 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.804 -10.332 26.676 1.00 0.00 H new ATOM 816 N GLN A 53 -2.141 -7.851 19.270 1.00 0.00 N ATOM 817 CA GLN A 53 -2.883 -6.763 18.572 1.00 0.00 C ATOM 818 C GLN A 53 -3.631 -7.351 17.378 1.00 0.00 C ATOM 819 O GLN A 53 -4.814 -7.134 17.209 1.00 0.00 O ATOM 820 CB GLN A 53 -1.896 -5.703 18.085 1.00 0.00 C ATOM 821 CG GLN A 53 -1.055 -5.214 19.265 1.00 0.00 C ATOM 822 CD GLN A 53 -0.232 -3.999 18.836 1.00 0.00 C ATOM 823 OE1 GLN A 53 0.920 -3.872 19.200 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.779 -3.095 18.071 1.00 0.00 N ATOM 0 H GLN A 53 -1.127 -7.746 19.283 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.594 -6.305 19.260 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.251 -6.119 17.311 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.434 -4.868 17.636 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.702 -4.951 20.102 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.395 -6.010 19.610 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.746 -3.203 17.766 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.239 -2.281 17.778 1.00 0.00 H new ATOM 833 N LEU A 54 -2.959 -8.104 16.551 1.00 0.00 N ATOM 834 CA LEU A 54 -3.652 -8.708 15.383 1.00 0.00 C ATOM 835 C LEU A 54 -4.824 -9.529 15.891 1.00 0.00 C ATOM 836 O LEU A 54 -5.861 -9.627 15.265 1.00 0.00 O ATOM 837 CB LEU A 54 -2.693 -9.604 14.619 1.00 0.00 C ATOM 838 CG LEU A 54 -1.558 -8.754 14.056 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.531 -9.676 13.393 1.00 0.00 C ATOM 840 CD2 LEU A 54 -2.104 -7.747 13.026 1.00 0.00 C ATOM 0 H LEU A 54 -1.967 -8.325 16.634 1.00 0.00 H new ATOM 0 HA LEU A 54 -4.005 -7.923 14.714 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.294 -10.376 15.277 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.218 -10.114 13.811 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.086 -8.196 14.865 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.285 -9.079 12.987 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.137 -10.373 14.132 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.009 -10.233 12.587 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.283 -7.147 12.633 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.583 -8.286 12.209 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.833 -7.094 13.507 1.00 0.00 H new ATOM 852 N GLU A 55 -4.658 -10.106 17.037 1.00 0.00 N ATOM 853 CA GLU A 55 -5.744 -10.922 17.637 1.00 0.00 C ATOM 854 C GLU A 55 -6.833 -9.990 18.170 1.00 0.00 C ATOM 855 O GLU A 55 -7.890 -10.420 18.587 1.00 0.00 O ATOM 856 CB GLU A 55 -5.178 -11.761 18.785 1.00 0.00 C ATOM 857 CG GLU A 55 -6.112 -12.937 19.083 1.00 0.00 C ATOM 858 CD GLU A 55 -5.721 -13.573 20.418 1.00 0.00 C ATOM 859 OE1 GLU A 55 -4.671 -14.191 20.472 1.00 0.00 O ATOM 860 OE2 GLU A 55 -6.478 -13.429 21.364 1.00 0.00 O ATOM 0 H GLU A 55 -3.806 -10.049 17.594 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.167 -11.585 16.882 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.187 -12.131 18.522 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.062 -11.143 19.675 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.146 -12.594 19.120 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.050 -13.676 18.284 1.00 0.00 H new ATOM 867 N ASN A 56 -6.565 -8.715 18.184 1.00 0.00 N ATOM 868 CA ASN A 56 -7.561 -7.743 18.720 1.00 0.00 C ATOM 869 C ASN A 56 -8.646 -7.441 17.680 1.00 0.00 C ATOM 870 O ASN A 56 -9.724 -6.991 18.015 1.00 0.00 O ATOM 871 CB ASN A 56 -6.830 -6.446 19.081 1.00 0.00 C ATOM 872 CG ASN A 56 -7.686 -5.610 20.033 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.899 -5.688 20.007 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.099 -4.808 20.878 1.00 0.00 N ATOM 0 H ASN A 56 -5.696 -8.301 17.846 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.040 -8.173 19.600 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.872 -6.677 19.548 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.615 -5.876 18.177 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.658 -4.245 21.519 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.081 -4.744 20.898 1.00 0.00 H new ATOM 881 N TYR A 57 -8.368 -7.659 16.423 1.00 0.00 N ATOM 882 CA TYR A 57 -9.375 -7.359 15.359 1.00 0.00 C ATOM 883 C TYR A 57 -10.097 -8.639 14.927 1.00 0.00 C ATOM 884 O TYR A 57 -11.043 -8.599 14.166 1.00 0.00 O ATOM 885 CB TYR A 57 -8.638 -6.751 14.169 1.00 0.00 C ATOM 886 CG TYR A 57 -7.590 -5.790 14.683 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.930 -4.478 15.043 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.272 -6.218 14.794 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.945 -3.604 15.512 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.282 -5.347 15.265 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.620 -4.038 15.624 1.00 0.00 C ATOM 892 OH TYR A 57 -4.648 -3.175 16.088 1.00 0.00 O ATOM 0 H TYR A 57 -7.482 -8.034 16.083 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.122 -6.663 15.741 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.171 -7.536 13.574 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.339 -6.231 13.517 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.953 -4.143 14.958 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.010 -7.228 14.515 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.207 -2.593 15.788 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.260 -5.685 15.351 1.00 0.00 H new ATOM 0 HH TYR A 57 -3.783 -3.635 16.105 1.00 0.00 H new ATOM 902 N CYS A 58 -9.662 -9.770 15.403 1.00 0.00 N ATOM 903 CA CYS A 58 -10.327 -11.042 15.014 1.00 0.00 C ATOM 904 C CYS A 58 -11.787 -11.011 15.453 1.00 0.00 C ATOM 905 O CYS A 58 -12.113 -11.260 16.597 1.00 0.00 O ATOM 906 CB CYS A 58 -9.603 -12.212 15.674 1.00 0.00 C ATOM 907 SG CYS A 58 -7.898 -12.262 15.074 1.00 0.00 S ATOM 0 H CYS A 58 -8.875 -9.869 16.044 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.287 -11.162 13.931 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.618 -12.101 16.758 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -10.111 -13.148 15.443 1.00 0.00 H new ATOM 912 N GLY A 59 -12.670 -10.706 14.544 1.00 0.00 N ATOM 913 CA GLY A 59 -14.117 -10.655 14.896 1.00 0.00 C ATOM 914 C GLY A 59 -14.937 -10.333 13.646 1.00 0.00 C ATOM 915 O GLY A 59 -16.114 -10.652 13.635 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.373 -9.772 12.720 1.00 0.00 O ATOM 0 H GLY A 59 -12.452 -10.490 13.571 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.434 -11.610 15.315 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.289 -9.898 15.661 1.00 0.00 H new