USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.833 K(o=-0.83,f=-5.1!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0111) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 162:sc= 0.292 USER MOD Single : A 26 GLN : amide:sc= -1.96! C(o=-2!,f=-5.5!) USER MOD Single : A 29 CYS SG : rot 180:sc= -1.18 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.2 USER MOD Single : A 32 GLN : amide:sc= -2.75! K(o=-2.8!,f=-0.22) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.525 -4.455 6.184 1.00 0.00 N ATOM 106 CA ARG A 6 12.574 -5.372 5.571 1.00 0.00 C ATOM 107 C ARG A 6 11.329 -5.469 6.437 1.00 0.00 C ATOM 108 O ARG A 6 10.213 -5.406 5.932 1.00 0.00 O ATOM 109 CB ARG A 6 13.178 -6.764 5.361 1.00 0.00 C ATOM 110 CG ARG A 6 12.179 -7.761 4.789 1.00 0.00 C ATOM 111 CD ARG A 6 12.809 -9.116 4.505 1.00 0.00 C ATOM 112 NE ARG A 6 13.786 -9.055 3.416 1.00 0.00 N ATOM 113 CZ ARG A 6 13.515 -9.378 2.147 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.297 -9.774 1.793 1.00 0.00 N ATOM 115 NH2 ARG A 6 14.471 -9.304 1.229 1.00 0.00 N ATOM 0 HA ARG A 6 12.312 -4.978 4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.032 -6.687 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.554 -7.139 6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.354 -7.887 5.490 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.756 -7.360 3.868 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.296 -9.484 5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.027 -9.832 4.250 1.00 0.00 H new ATOM 0 HE ARG A 6 14.732 -8.747 3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.557 -9.834 2.492 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.102 -10.018 0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 6 15.409 -9.002 1.493 1.00 0.00 H new ATOM 0 HH22 ARG A 6 14.268 -9.550 0.260 1.00 0.00 H new ATOM 129 N ASP A 7 11.543 -5.592 7.745 1.00 0.00 N ATOM 130 CA ASP A 7 10.453 -5.662 8.725 1.00 0.00 C ATOM 131 C ASP A 7 9.453 -4.543 8.488 1.00 0.00 C ATOM 132 O ASP A 7 8.250 -4.769 8.325 1.00 0.00 O ATOM 133 CB ASP A 7 11.028 -5.514 10.136 1.00 0.00 C ATOM 134 CG ASP A 7 9.978 -5.631 11.226 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.307 -4.620 11.524 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.837 -6.727 11.807 1.00 0.00 O ATOM 0 H ASP A 7 12.474 -5.646 8.158 1.00 0.00 H new ATOM 0 HA ASP A 7 9.951 -6.623 8.618 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.791 -6.277 10.292 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.523 -4.546 10.220 1.00 0.00 H new ATOM 141 N ARG A 8 9.989 -3.336 8.444 1.00 0.00 N ATOM 142 CA ARG A 8 9.204 -2.133 8.277 1.00 0.00 C ATOM 143 C ARG A 8 8.414 -2.156 6.969 1.00 0.00 C ATOM 144 O ARG A 8 7.300 -1.641 6.898 1.00 0.00 O ATOM 145 CB ARG A 8 10.142 -0.929 8.326 1.00 0.00 C ATOM 146 CG ARG A 8 9.443 0.414 8.206 1.00 0.00 C ATOM 147 CD ARG A 8 8.353 0.572 9.253 1.00 0.00 C ATOM 148 NE ARG A 8 8.850 0.368 10.614 1.00 0.00 N ATOM 149 CZ ARG A 8 8.206 0.769 11.706 1.00 0.00 C ATOM 150 NH1 ARG A 8 7.048 1.408 11.599 1.00 0.00 N ATOM 151 NH2 ARG A 8 8.714 0.530 12.907 1.00 0.00 N ATOM 0 H ARG A 8 10.991 -3.165 8.524 1.00 0.00 H new ATOM 0 HA ARG A 8 8.475 -2.066 9.084 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.697 -0.954 9.264 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.872 -1.019 7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.173 1.216 8.316 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.009 0.512 7.211 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.919 1.569 9.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.553 -0.141 9.051 1.00 0.00 H new ATOM 0 HE ARG A 8 9.743 -0.110 10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.650 1.592 10.678 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.555 1.715 12.438 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.602 0.037 12.996 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.217 0.839 13.742 1.00 0.00 H new ATOM 165 N LEU A 9 8.984 -2.772 5.945 1.00 0.00 N ATOM 166 CA LEU A 9 8.356 -2.804 4.635 1.00 0.00 C ATOM 167 C LEU A 9 7.366 -3.961 4.510 1.00 0.00 C ATOM 168 O LEU A 9 6.355 -3.837 3.821 1.00 0.00 O ATOM 169 CB LEU A 9 9.424 -2.874 3.550 1.00 0.00 C ATOM 170 CG LEU A 9 10.191 -1.570 3.337 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.459 -1.826 2.547 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.310 -0.549 2.629 1.00 0.00 C ATOM 0 H LEU A 9 9.880 -3.256 5.997 1.00 0.00 H new ATOM 0 HA LEU A 9 7.785 -1.884 4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.133 -3.661 3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.952 -3.162 2.610 1.00 0.00 H new ATOM 0 HG LEU A 9 10.471 -1.166 4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.994 -0.887 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.093 -2.525 3.093 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.203 -2.250 1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.869 0.375 2.484 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.002 -0.943 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.427 -0.347 3.236 1.00 0.00 H new ATOM 184 N GLU A 10 7.645 -5.072 5.188 1.00 0.00 N ATOM 185 CA GLU A 10 6.708 -6.194 5.235 1.00 0.00 C ATOM 186 C GLU A 10 5.388 -5.738 5.844 1.00 0.00 C ATOM 187 O GLU A 10 4.313 -6.227 5.489 1.00 0.00 O ATOM 188 CB GLU A 10 7.278 -7.350 6.064 1.00 0.00 C ATOM 189 CG GLU A 10 8.548 -7.960 5.499 1.00 0.00 C ATOM 190 CD GLU A 10 8.335 -8.624 4.157 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.875 -9.787 4.129 1.00 0.00 O ATOM 192 OE2 GLU A 10 8.638 -8.000 3.123 1.00 0.00 O ATOM 0 H GLU A 10 8.508 -5.220 5.711 1.00 0.00 H new ATOM 0 HA GLU A 10 6.544 -6.544 4.216 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.479 -6.992 7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.521 -8.130 6.147 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.305 -7.182 5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.938 -8.694 6.204 1.00 0.00 H new ATOM 199 N ARG A 11 5.485 -4.780 6.753 1.00 0.00 N ATOM 200 CA ARG A 11 4.315 -4.218 7.403 1.00 0.00 C ATOM 201 C ARG A 11 3.773 -3.056 6.591 1.00 0.00 C ATOM 202 O ARG A 11 2.568 -2.824 6.556 1.00 0.00 O ATOM 203 CB ARG A 11 4.640 -3.762 8.824 1.00 0.00 C ATOM 204 CG ARG A 11 4.835 -4.914 9.793 1.00 0.00 C ATOM 205 CD ARG A 11 4.988 -4.422 11.221 1.00 0.00 C ATOM 206 NE ARG A 11 3.916 -3.500 11.605 1.00 0.00 N ATOM 207 CZ ARG A 11 3.233 -3.575 12.744 1.00 0.00 C ATOM 208 NH1 ARG A 11 3.461 -4.566 13.598 1.00 0.00 N ATOM 209 NH2 ARG A 11 2.312 -2.660 13.014 1.00 0.00 N ATOM 0 H ARG A 11 6.370 -4.374 7.058 1.00 0.00 H new ATOM 0 HA ARG A 11 3.554 -4.996 7.463 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.545 -3.154 8.805 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.835 -3.123 9.187 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.983 -5.591 9.730 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.718 -5.485 9.507 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.992 -5.275 11.899 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.951 -3.923 11.331 1.00 0.00 H new ATOM 0 HE ARG A 11 3.677 -2.751 10.956 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.163 -5.274 13.382 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.935 -4.619 14.470 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.132 -1.906 12.351 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.784 -2.710 13.885 1.00 0.00 H new ATOM 223 N ALA A 12 4.678 -2.336 5.934 1.00 0.00 N ATOM 224 CA ALA A 12 4.295 -1.254 5.036 1.00 0.00 C ATOM 225 C ALA A 12 3.405 -1.777 3.924 1.00 0.00 C ATOM 226 O ALA A 12 2.547 -1.061 3.412 1.00 0.00 O ATOM 227 CB ALA A 12 5.523 -0.586 4.440 1.00 0.00 C ATOM 0 H ALA A 12 5.684 -2.484 6.008 1.00 0.00 H new ATOM 0 HA ALA A 12 3.742 -0.515 5.617 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.212 0.218 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.139 -0.176 5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.100 -1.320 3.878 1.00 0.00 H new ATOM 233 N GLN A 13 3.614 -3.034 3.556 1.00 0.00 N ATOM 234 CA GLN A 13 2.804 -3.667 2.523 1.00 0.00 C ATOM 235 C GLN A 13 1.364 -3.826 3.000 1.00 0.00 C ATOM 236 O GLN A 13 0.423 -3.413 2.320 1.00 0.00 O ATOM 237 CB GLN A 13 3.390 -5.026 2.137 1.00 0.00 C ATOM 238 CG GLN A 13 2.594 -5.741 1.058 1.00 0.00 C ATOM 239 CD GLN A 13 3.195 -7.079 0.692 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.025 -7.175 -0.213 1.00 0.00 O ATOM 241 NE2 GLN A 13 2.782 -8.122 1.391 1.00 0.00 N ATOM 0 H GLN A 13 4.335 -3.634 3.956 1.00 0.00 H new ATOM 0 HA GLN A 13 2.810 -3.027 1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.414 -4.887 1.791 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.436 -5.659 3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.570 -5.887 1.402 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.545 -5.112 0.169 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.093 -7.998 2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.153 -9.051 1.189 1.00 0.00 H new ATOM 250 N SER A 14 1.201 -4.409 4.180 1.00 0.00 N ATOM 251 CA SER A 14 -0.118 -4.589 4.767 1.00 0.00 C ATOM 252 C SER A 14 -0.744 -3.234 5.094 1.00 0.00 C ATOM 253 O SER A 14 -1.959 -3.053 4.977 1.00 0.00 O ATOM 254 CB SER A 14 -0.012 -5.437 6.033 1.00 0.00 C ATOM 255 OG SER A 14 0.718 -6.627 5.785 1.00 0.00 O ATOM 0 H SER A 14 1.968 -4.766 4.750 1.00 0.00 H new ATOM 0 HA SER A 14 -0.756 -5.102 4.047 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.477 -4.863 6.820 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.010 -5.686 6.393 1.00 0.00 H new ATOM 0 HG SER A 14 0.775 -7.154 6.609 1.00 0.00 H new ATOM 261 N GLN A 15 0.103 -2.290 5.502 1.00 0.00 N ATOM 262 CA GLN A 15 -0.326 -0.928 5.785 1.00 0.00 C ATOM 263 C GLN A 15 -0.868 -0.279 4.516 1.00 0.00 C ATOM 264 O GLN A 15 -1.926 0.347 4.530 1.00 0.00 O ATOM 265 CB GLN A 15 0.851 -0.110 6.325 1.00 0.00 C ATOM 266 CG GLN A 15 0.482 1.285 6.803 1.00 0.00 C ATOM 267 CD GLN A 15 -0.303 1.278 8.102 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.065 0.349 8.385 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.103 2.304 8.913 1.00 0.00 N ATOM 0 H GLN A 15 1.100 -2.450 5.644 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.115 -0.955 6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.307 -0.655 7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.607 -0.025 5.544 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.392 1.869 6.938 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.106 1.784 6.032 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.535 3.052 8.642 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.587 2.347 9.810 1.00 0.00 H new ATOM 278 N GLY A 16 -0.132 -0.445 3.423 1.00 0.00 N ATOM 279 CA GLY A 16 -0.546 0.097 2.146 1.00 0.00 C ATOM 280 C GLY A 16 -1.832 -0.526 1.653 1.00 0.00 C ATOM 281 O GLY A 16 -2.648 0.140 1.021 1.00 0.00 O ATOM 0 H GLY A 16 0.753 -0.951 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.677 1.175 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.241 -0.068 1.410 1.00 0.00 H new ATOM 285 N TYR A 17 -2.019 -1.805 1.950 1.00 0.00 N ATOM 286 CA TYR A 17 -3.247 -2.497 1.584 1.00 0.00 C ATOM 287 C TYR A 17 -4.434 -1.849 2.292 1.00 0.00 C ATOM 288 O TYR A 17 -5.435 -1.510 1.668 1.00 0.00 O ATOM 289 CB TYR A 17 -3.160 -3.980 1.952 1.00 0.00 C ATOM 290 CG TYR A 17 -4.036 -4.865 1.093 1.00 0.00 C ATOM 291 CD1 TYR A 17 -3.552 -5.377 -0.099 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.337 -5.189 1.469 1.00 0.00 C ATOM 293 CE1 TYR A 17 -4.333 -6.188 -0.897 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.124 -6.003 0.672 1.00 0.00 C ATOM 295 CZ TYR A 17 -5.615 -6.500 -0.511 1.00 0.00 C ATOM 296 OH TYR A 17 -6.392 -7.305 -1.313 1.00 0.00 O ATOM 0 H TYR A 17 -1.338 -2.383 2.442 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.385 -2.419 0.506 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.125 -4.309 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.444 -4.105 2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.546 -5.137 -0.410 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.737 -4.801 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.938 -6.577 -1.824 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.131 -6.248 0.974 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.271 -7.430 -0.897 1.00 0.00 H new ATOM 306 N LYS A 18 -4.295 -1.656 3.600 1.00 0.00 N ATOM 307 CA LYS A 18 -5.320 -0.987 4.398 1.00 0.00 C ATOM 308 C LYS A 18 -5.467 0.464 3.957 1.00 0.00 C ATOM 309 O LYS A 18 -6.560 1.028 3.994 1.00 0.00 O ATOM 310 CB LYS A 18 -4.962 -1.074 5.886 1.00 0.00 C ATOM 311 CG LYS A 18 -5.910 -0.320 6.803 1.00 0.00 C ATOM 312 CD LYS A 18 -5.639 -0.646 8.266 1.00 0.00 C ATOM 313 CE LYS A 18 -6.472 0.218 9.198 1.00 0.00 C ATOM 314 NZ LYS A 18 -5.961 1.613 9.274 1.00 0.00 N ATOM 0 H LYS A 18 -3.478 -1.955 4.133 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.277 -1.486 4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.946 -2.123 6.183 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.953 -0.687 6.028 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.801 0.752 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.940 -0.577 6.556 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.859 -1.697 8.451 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.581 -0.499 8.482 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.506 0.229 8.853 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.473 -0.222 10.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.516 2.149 9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.962 1.601 9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.047 2.066 8.342 1.00 0.00 H new ATOM 328 N ALA A 19 -4.364 1.055 3.513 1.00 0.00 N ATOM 329 CA ALA A 19 -4.376 2.415 2.994 1.00 0.00 C ATOM 330 C ALA A 19 -5.065 2.470 1.634 1.00 0.00 C ATOM 331 O ALA A 19 -5.417 3.540 1.151 1.00 0.00 O ATOM 332 CB ALA A 19 -2.961 2.965 2.898 1.00 0.00 C ATOM 0 H ALA A 19 -3.446 0.610 3.503 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.941 3.038 3.688 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.992 3.982 2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.504 2.969 3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.371 2.338 2.229 1.00 0.00 H new ATOM 338 N GLY A 20 -5.256 1.315 1.021 1.00 0.00 N ATOM 339 CA GLY A 20 -6.004 1.251 -0.215 1.00 0.00 C ATOM 340 C GLY A 20 -7.488 1.427 0.023 1.00 0.00 C ATOM 341 O GLY A 20 -8.198 1.999 -0.801 1.00 0.00 O ATOM 0 H GLY A 20 -4.906 0.418 1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.650 2.025 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.824 0.292 -0.701 1.00 0.00 H new ATOM 345 N LEU A 21 -7.950 0.930 1.160 1.00 0.00 N ATOM 346 CA LEU A 21 -9.348 1.064 1.542 1.00 0.00 C ATOM 347 C LEU A 21 -9.549 2.329 2.372 1.00 0.00 C ATOM 348 O LEU A 21 -10.508 3.074 2.184 1.00 0.00 O ATOM 349 CB LEU A 21 -9.816 -0.153 2.360 1.00 0.00 C ATOM 350 CG LEU A 21 -9.794 -1.515 1.651 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.294 -1.401 0.223 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.405 -2.132 1.690 1.00 0.00 C ATOM 0 H LEU A 21 -7.375 0.428 1.837 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.938 1.125 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.192 -0.224 3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.834 0.037 2.699 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.472 -2.177 2.191 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.266 -2.382 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.318 -1.028 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.657 -0.711 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.420 -3.095 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.698 -1.469 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.099 -2.275 2.726 1.00 0.00 H new ATOM 364 N ASN A 22 -8.629 2.554 3.294 1.00 0.00 N ATOM 365 CA ASN A 22 -8.751 3.633 4.264 1.00 0.00 C ATOM 366 C ASN A 22 -7.924 4.853 3.897 1.00 0.00 C ATOM 367 O ASN A 22 -8.362 5.981 4.099 1.00 0.00 O ATOM 368 CB ASN A 22 -8.326 3.135 5.644 1.00 0.00 C ATOM 369 CG ASN A 22 -9.449 2.436 6.382 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.197 3.064 7.133 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.578 1.136 6.177 1.00 0.00 N ATOM 0 H ASN A 22 -7.780 1.998 3.393 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.798 3.938 4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.485 2.450 5.536 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.975 3.979 6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.318 0.616 6.649 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.938 0.653 5.547 1.00 0.00 H new ATOM 378 N GLY A 23 -6.734 4.631 3.358 1.00 0.00 N ATOM 379 CA GLY A 23 -5.803 5.731 3.139 1.00 0.00 C ATOM 380 C GLY A 23 -6.183 6.572 1.943 1.00 0.00 C ATOM 381 O GLY A 23 -5.714 7.704 1.800 1.00 0.00 O ATOM 0 H GLY A 23 -6.393 3.715 3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.772 6.361 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.799 5.332 2.996 1.00 0.00 H new ATOM 385 N ARG A 24 -7.029 5.999 1.092 1.00 0.00 N ATOM 386 CA ARG A 24 -7.554 6.663 -0.101 1.00 0.00 C ATOM 387 C ARG A 24 -6.483 6.885 -1.171 1.00 0.00 C ATOM 388 O ARG A 24 -6.561 6.321 -2.260 1.00 0.00 O ATOM 389 CB ARG A 24 -8.210 7.995 0.273 1.00 0.00 C ATOM 390 CG ARG A 24 -8.815 8.733 -0.911 1.00 0.00 C ATOM 391 CD ARG A 24 -9.241 10.141 -0.533 1.00 0.00 C ATOM 392 NE ARG A 24 -8.097 10.998 -0.234 1.00 0.00 N ATOM 393 CZ ARG A 24 -8.192 12.205 0.321 1.00 0.00 C ATOM 394 NH1 ARG A 24 -9.379 12.688 0.676 1.00 0.00 N ATOM 395 NH2 ARG A 24 -7.097 12.926 0.523 1.00 0.00 N ATOM 0 H ARG A 24 -7.375 5.047 1.212 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.303 5.997 -0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.990 7.811 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.466 8.635 0.747 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.089 8.777 -1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.677 8.179 -1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.817 10.577 -1.350 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.899 10.100 0.335 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.166 10.650 -0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.222 12.134 0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.447 13.613 1.101 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.186 12.556 0.253 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.166 13.851 0.948 1.00 0.00 H new ATOM 409 N SER A 25 -5.485 7.690 -0.849 1.00 0.00 N ATOM 410 CA SER A 25 -4.507 8.129 -1.833 1.00 0.00 C ATOM 411 C SER A 25 -3.126 7.534 -1.562 1.00 0.00 C ATOM 412 O SER A 25 -2.877 6.970 -0.498 1.00 0.00 O ATOM 413 CB SER A 25 -4.415 9.655 -1.811 1.00 0.00 C ATOM 414 OG SER A 25 -5.698 10.254 -1.909 1.00 0.00 O ATOM 0 H SER A 25 -5.329 8.055 0.091 1.00 0.00 H new ATOM 0 HA SER A 25 -4.836 7.783 -2.813 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.931 9.978 -0.890 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.789 9.995 -2.636 1.00 0.00 H new ATOM 0 HG SER A 25 -5.648 11.185 -1.608 1.00 0.00 H new ATOM 420 N GLN A 26 -2.226 7.701 -2.529 1.00 0.00 N ATOM 421 CA GLN A 26 -0.844 7.234 -2.411 1.00 0.00 C ATOM 422 C GLN A 26 -0.015 8.305 -1.722 1.00 0.00 C ATOM 423 O GLN A 26 1.154 8.106 -1.391 1.00 0.00 O ATOM 424 CB GLN A 26 -0.264 6.959 -3.795 1.00 0.00 C ATOM 425 CG GLN A 26 -1.223 6.212 -4.704 1.00 0.00 C ATOM 426 CD GLN A 26 -0.788 6.219 -6.153 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.061 5.339 -6.608 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.229 7.220 -6.891 1.00 0.00 N ATOM 0 H GLN A 26 -2.432 8.163 -3.415 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.824 6.313 -1.828 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.008 7.905 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.653 6.380 -3.690 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.311 5.181 -4.362 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.214 6.660 -4.625 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.831 7.932 -6.477 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.968 7.282 -7.875 1.00 0.00 H new ATOM 437 N GLU A 27 -0.656 9.445 -1.509 1.00 0.00 N ATOM 438 CA GLU A 27 -0.036 10.599 -0.873 1.00 0.00 C ATOM 439 C GLU A 27 0.032 10.391 0.643 1.00 0.00 C ATOM 440 O GLU A 27 0.301 11.315 1.408 1.00 0.00 O ATOM 441 CB GLU A 27 -0.860 11.844 -1.215 1.00 0.00 C ATOM 442 CG GLU A 27 -0.036 13.062 -1.608 1.00 0.00 C ATOM 443 CD GLU A 27 0.748 13.647 -0.457 1.00 0.00 C ATOM 444 OE1 GLU A 27 0.145 14.356 0.377 1.00 0.00 O ATOM 445 OE2 GLU A 27 1.973 13.415 -0.389 1.00 0.00 O ATOM 0 H GLU A 27 -1.629 9.597 -1.775 1.00 0.00 H new ATOM 0 HA GLU A 27 0.983 10.727 -1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.538 11.601 -2.033 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.478 12.102 -0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.654 12.784 -2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.699 13.826 -2.013 1.00 0.00 H new ATOM 452 N ALA A 28 -0.219 9.161 1.065 1.00 0.00 N ATOM 453 CA ALA A 28 -0.195 8.808 2.473 1.00 0.00 C ATOM 454 C ALA A 28 0.892 7.776 2.752 1.00 0.00 C ATOM 455 O ALA A 28 0.781 6.987 3.688 1.00 0.00 O ATOM 456 CB ALA A 28 -1.553 8.273 2.895 1.00 0.00 C ATOM 0 H ALA A 28 -0.444 8.384 0.443 1.00 0.00 H new ATOM 0 HA ALA A 28 0.030 9.703 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.528 8.010 3.953 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.313 9.037 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.794 7.388 2.307 1.00 0.00 H new ATOM 462 N CYS A 29 1.943 7.789 1.939 1.00 0.00 N ATOM 463 CA CYS A 29 3.048 6.848 2.096 1.00 0.00 C ATOM 464 C CYS A 29 4.256 7.530 2.754 1.00 0.00 C ATOM 465 O CYS A 29 5.095 8.122 2.072 1.00 0.00 O ATOM 466 CB CYS A 29 3.436 6.276 0.728 1.00 0.00 C ATOM 467 SG CYS A 29 4.738 5.024 0.785 1.00 0.00 S ATOM 0 H CYS A 29 2.054 8.442 1.163 1.00 0.00 H new ATOM 0 HA CYS A 29 2.726 6.034 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.550 5.841 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.763 7.093 0.085 1.00 0.00 H new ATOM 0 HG CYS A 29 4.990 4.605 -0.419 1.00 0.00 H new ATOM 473 N PRO A 30 4.340 7.488 4.094 1.00 0.00 N ATOM 474 CA PRO A 30 5.394 8.172 4.849 1.00 0.00 C ATOM 475 C PRO A 30 6.622 7.308 5.152 1.00 0.00 C ATOM 476 O PRO A 30 7.547 7.760 5.825 1.00 0.00 O ATOM 477 CB PRO A 30 4.669 8.509 6.146 1.00 0.00 C ATOM 478 CG PRO A 30 3.752 7.348 6.367 1.00 0.00 C ATOM 479 CD PRO A 30 3.381 6.823 4.998 1.00 0.00 C ATOM 0 HA PRO A 30 5.804 9.015 4.293 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.368 8.627 6.974 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.115 9.444 6.061 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.242 6.575 6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.863 7.656 6.918 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.471 5.738 4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.351 7.070 4.740 1.00 0.00 H new ATOM 487 N TYR A 31 6.638 6.078 4.659 1.00 0.00 N ATOM 488 CA TYR A 31 7.701 5.139 5.015 1.00 0.00 C ATOM 489 C TYR A 31 9.001 5.416 4.263 1.00 0.00 C ATOM 490 O TYR A 31 9.993 5.836 4.852 1.00 0.00 O ATOM 491 CB TYR A 31 7.251 3.700 4.760 1.00 0.00 C ATOM 492 CG TYR A 31 6.197 3.212 5.729 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.540 2.842 7.022 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.862 3.120 5.353 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.587 2.391 7.912 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.902 2.670 6.240 1.00 0.00 C ATOM 497 CZ TYR A 31 4.271 2.307 7.517 1.00 0.00 C ATOM 498 OH TYR A 31 3.321 1.856 8.404 1.00 0.00 O ATOM 0 H TYR A 31 5.937 5.706 4.018 1.00 0.00 H new ATOM 0 HA TYR A 31 7.901 5.277 6.078 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.861 3.625 3.745 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.118 3.042 4.818 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.571 2.908 7.337 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.570 3.404 4.353 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.872 2.105 8.914 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.868 2.603 5.934 1.00 0.00 H new ATOM 0 HH TYR A 31 3.590 2.088 9.317 1.00 0.00 H new ATOM 508 N GLN A 32 8.992 5.181 2.964 1.00 0.00 N ATOM 509 CA GLN A 32 10.196 5.287 2.150 1.00 0.00 C ATOM 510 C GLN A 32 9.790 5.787 0.764 1.00 0.00 C ATOM 511 O GLN A 32 8.637 6.171 0.568 1.00 0.00 O ATOM 512 CB GLN A 32 10.878 3.905 2.071 1.00 0.00 C ATOM 513 CG GLN A 32 12.381 3.933 1.802 1.00 0.00 C ATOM 514 CD GLN A 32 13.219 4.281 3.026 1.00 0.00 C ATOM 515 OE1 GLN A 32 14.369 3.855 3.137 1.00 0.00 O ATOM 516 NE2 GLN A 32 12.658 5.042 3.957 1.00 0.00 N ATOM 0 H GLN A 32 8.157 4.913 2.443 1.00 0.00 H new ATOM 0 HA GLN A 32 10.907 5.988 2.587 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.703 3.378 3.009 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.396 3.325 1.285 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.691 2.958 1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.586 4.658 1.015 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.703 5.378 3.834 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.182 5.291 4.796 1.00 0.00 H new ATOM 525 N GLN A 33 10.707 5.802 -0.190 1.00 0.00 N ATOM 526 CA GLN A 33 10.361 6.174 -1.546 1.00 0.00 C ATOM 527 C GLN A 33 10.200 4.953 -2.441 1.00 0.00 C ATOM 528 O GLN A 33 9.087 4.517 -2.729 1.00 0.00 O ATOM 529 CB GLN A 33 11.442 7.061 -2.129 1.00 0.00 C ATOM 530 CG GLN A 33 11.670 8.363 -1.382 1.00 0.00 C ATOM 531 CD GLN A 33 12.908 9.080 -1.876 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.848 9.889 -2.800 1.00 0.00 O ATOM 533 NE2 GLN A 33 14.046 8.774 -1.276 1.00 0.00 N ATOM 0 H GLN A 33 11.688 5.562 -0.049 1.00 0.00 H new ATOM 0 HA GLN A 33 9.410 6.706 -1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.378 6.503 -2.151 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.184 7.292 -3.163 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.801 9.010 -1.504 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.768 8.159 -0.316 1.00 0.00 H new ATOM 0 HE21 GLN A 33 14.054 8.097 -0.513 1.00 0.00 H new ATOM 0 HE22 GLN A 33 14.916 9.215 -1.576 1.00 0.00 H new ATOM 542 N VAL A 34 11.331 4.388 -2.840 1.00 0.00 N ATOM 543 CA VAL A 34 11.360 3.299 -3.807 1.00 0.00 C ATOM 544 C VAL A 34 10.893 2.002 -3.173 1.00 0.00 C ATOM 545 O VAL A 34 10.034 1.299 -3.717 1.00 0.00 O ATOM 546 CB VAL A 34 12.786 3.118 -4.376 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.913 1.806 -5.135 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.154 4.293 -5.270 1.00 0.00 C ATOM 0 H VAL A 34 12.252 4.670 -2.504 1.00 0.00 H new ATOM 0 HA VAL A 34 10.682 3.555 -4.621 1.00 0.00 H new ATOM 0 HB VAL A 34 13.482 3.087 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.927 1.707 -5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.699 0.975 -4.463 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.204 1.795 -5.963 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.161 4.150 -5.663 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.447 4.356 -6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.118 5.216 -4.691 1.00 0.00 H new ATOM 558 N ASP A 35 11.440 1.709 -2.008 1.00 0.00 N ATOM 559 CA ASP A 35 11.101 0.487 -1.299 1.00 0.00 C ATOM 560 C ASP A 35 9.642 0.523 -0.895 1.00 0.00 C ATOM 561 O ASP A 35 8.901 -0.440 -1.077 1.00 0.00 O ATOM 562 CB ASP A 35 11.974 0.314 -0.055 1.00 0.00 C ATOM 563 CG ASP A 35 13.434 0.079 -0.385 1.00 0.00 C ATOM 564 OD1 ASP A 35 13.828 -1.089 -0.571 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.196 1.068 -0.453 1.00 0.00 O ATOM 0 H ASP A 35 12.121 2.300 -1.532 1.00 0.00 H new ATOM 0 HA ASP A 35 11.280 -0.358 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.887 1.203 0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.600 -0.526 0.531 1.00 0.00 H new ATOM 570 N ALA A 36 9.233 1.673 -0.383 1.00 0.00 N ATOM 571 CA ALA A 36 7.869 1.872 0.068 1.00 0.00 C ATOM 572 C ALA A 36 6.891 1.813 -1.094 1.00 0.00 C ATOM 573 O ALA A 36 5.759 1.381 -0.932 1.00 0.00 O ATOM 574 CB ALA A 36 7.758 3.202 0.776 1.00 0.00 C ATOM 0 H ALA A 36 9.835 2.489 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 36 7.614 1.069 0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.732 3.350 1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.429 3.214 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.033 4.003 0.090 1.00 0.00 H new ATOM 580 N ARG A 37 7.327 2.251 -2.263 1.00 0.00 N ATOM 581 CA ARG A 37 6.496 2.176 -3.451 1.00 0.00 C ATOM 582 C ARG A 37 6.122 0.724 -3.741 1.00 0.00 C ATOM 583 O ARG A 37 4.946 0.389 -3.854 1.00 0.00 O ATOM 584 CB ARG A 37 7.230 2.781 -4.649 1.00 0.00 C ATOM 585 CG ARG A 37 6.406 2.817 -5.924 1.00 0.00 C ATOM 586 CD ARG A 37 7.236 3.307 -7.094 1.00 0.00 C ATOM 587 NE ARG A 37 6.476 3.320 -8.341 1.00 0.00 N ATOM 588 CZ ARG A 37 6.838 2.654 -9.436 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.925 1.894 -9.424 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.111 2.740 -10.539 1.00 0.00 N ATOM 0 H ARG A 37 8.249 2.661 -2.414 1.00 0.00 H new ATOM 0 HA ARG A 37 5.583 2.745 -3.276 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.538 3.796 -4.399 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.139 2.208 -4.832 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.020 1.821 -6.140 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.544 3.470 -5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.602 4.312 -6.883 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.111 2.667 -7.210 1.00 0.00 H new ATOM 0 HE ARG A 37 5.618 3.871 -8.375 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.485 1.819 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.201 1.385 -10.264 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.271 3.318 -10.552 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.391 2.229 -11.376 1.00 0.00 H new ATOM 604 N SER A 38 7.126 -0.141 -3.782 1.00 0.00 N ATOM 605 CA SER A 38 6.931 -1.519 -4.200 1.00 0.00 C ATOM 606 C SER A 38 6.097 -2.278 -3.169 1.00 0.00 C ATOM 607 O SER A 38 5.344 -3.187 -3.512 1.00 0.00 O ATOM 608 CB SER A 38 8.292 -2.195 -4.404 1.00 0.00 C ATOM 609 OG SER A 38 8.190 -3.337 -5.239 1.00 0.00 O ATOM 0 H SER A 38 8.087 0.090 -3.529 1.00 0.00 H new ATOM 0 HA SER A 38 6.388 -1.531 -5.145 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.990 -1.483 -4.845 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.702 -2.486 -3.437 1.00 0.00 H new ATOM 0 HG SER A 38 9.076 -3.742 -5.349 1.00 0.00 H new ATOM 615 N TYR A 39 6.222 -1.882 -1.907 1.00 0.00 N ATOM 616 CA TYR A 39 5.484 -2.533 -0.836 1.00 0.00 C ATOM 617 C TYR A 39 4.159 -1.838 -0.561 1.00 0.00 C ATOM 618 O TYR A 39 3.088 -2.377 -0.836 1.00 0.00 O ATOM 619 CB TYR A 39 6.312 -2.566 0.446 1.00 0.00 C ATOM 620 CG TYR A 39 7.429 -3.581 0.433 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.664 -3.279 -0.115 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.245 -4.838 0.987 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.689 -4.201 -0.113 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.264 -5.768 0.992 1.00 0.00 C ATOM 625 CZ TYR A 39 9.485 -5.444 0.440 1.00 0.00 C ATOM 626 OH TYR A 39 10.510 -6.361 0.454 1.00 0.00 O ATOM 0 H TYR A 39 6.825 -1.117 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 39 5.278 -3.552 -1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.737 -1.577 0.617 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.652 -2.779 1.287 1.00 0.00 H new ATOM 0 HD1 TYR A 39 8.827 -2.305 -0.551 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.290 -5.093 1.421 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.647 -3.949 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.106 -6.744 1.426 1.00 0.00 H new ATOM 0 HH TYR A 39 10.203 -7.188 0.881 1.00 0.00 H new ATOM 636 N TRP A 40 4.253 -0.633 -0.025 1.00 0.00 N ATOM 637 CA TRP A 40 3.090 0.126 0.410 1.00 0.00 C ATOM 638 C TRP A 40 2.188 0.467 -0.768 1.00 0.00 C ATOM 639 O TRP A 40 0.983 0.235 -0.724 1.00 0.00 O ATOM 640 CB TRP A 40 3.558 1.408 1.114 1.00 0.00 C ATOM 641 CG TRP A 40 2.465 2.210 1.759 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.120 2.203 3.080 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.585 3.146 1.121 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.083 3.076 3.302 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.737 3.665 2.116 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.432 3.597 -0.193 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.245 4.610 1.837 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.457 4.534 -0.468 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.370 5.033 0.542 1.00 0.00 C ATOM 0 H TRP A 40 5.140 -0.151 0.122 1.00 0.00 H new ATOM 0 HA TRP A 40 2.511 -0.482 1.105 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.290 1.140 1.876 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.070 2.038 0.387 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.594 1.599 3.840 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.642 3.256 4.204 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.067 3.218 -0.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.886 4.996 2.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.331 4.888 -1.481 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.123 5.767 0.295 1.00 0.00 H new ATOM 660 N LEU A 41 2.779 0.990 -1.834 1.00 0.00 N ATOM 661 CA LEU A 41 1.999 1.495 -2.951 1.00 0.00 C ATOM 662 C LEU A 41 1.524 0.326 -3.812 1.00 0.00 C ATOM 663 O LEU A 41 0.428 0.355 -4.373 1.00 0.00 O ATOM 664 CB LEU A 41 2.839 2.496 -3.753 1.00 0.00 C ATOM 665 CG LEU A 41 2.059 3.489 -4.621 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.942 4.673 -4.984 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.545 2.818 -5.882 1.00 0.00 C ATOM 0 H LEU A 41 3.789 1.075 -1.947 1.00 0.00 H new ATOM 0 HA LEU A 41 1.116 2.020 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.457 3.062 -3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.517 1.936 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 41 1.203 3.844 -4.048 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.378 5.372 -5.601 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.270 5.175 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.812 4.321 -5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.995 3.543 -6.482 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.386 2.434 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.884 1.994 -5.612 1.00 0.00 H new ATOM 679 N GLY A 42 2.352 -0.710 -3.893 1.00 0.00 N ATOM 680 CA GLY A 42 1.951 -1.934 -4.555 1.00 0.00 C ATOM 681 C GLY A 42 0.749 -2.553 -3.878 1.00 0.00 C ATOM 682 O GLY A 42 -0.193 -2.989 -4.541 1.00 0.00 O ATOM 0 H GLY A 42 3.297 -0.722 -3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.717 -1.726 -5.599 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.780 -2.642 -4.549 1.00 0.00 H new ATOM 686 N GLY A 43 0.780 -2.572 -2.548 1.00 0.00 N ATOM 687 CA GLY A 43 -0.355 -3.045 -1.784 1.00 0.00 C ATOM 688 C GLY A 43 -1.559 -2.140 -1.946 1.00 0.00 C ATOM 689 O GLY A 43 -2.695 -2.614 -2.016 1.00 0.00 O ATOM 0 H GLY A 43 1.575 -2.267 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.613 -4.054 -2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.084 -3.104 -0.730 1.00 0.00 H new ATOM 693 N TRP A 44 -1.304 -0.836 -2.011 1.00 0.00 N ATOM 694 CA TRP A 44 -2.353 0.154 -2.230 1.00 0.00 C ATOM 695 C TRP A 44 -3.096 -0.133 -3.531 1.00 0.00 C ATOM 696 O TRP A 44 -4.322 -0.252 -3.542 1.00 0.00 O ATOM 697 CB TRP A 44 -1.754 1.567 -2.268 1.00 0.00 C ATOM 698 CG TRP A 44 -2.774 2.654 -2.464 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.458 3.315 -1.488 1.00 0.00 C ATOM 700 CD2 TRP A 44 -3.226 3.209 -3.711 1.00 0.00 C ATOM 701 NE1 TRP A 44 -4.310 4.236 -2.048 1.00 0.00 N ATOM 702 CE2 TRP A 44 -4.182 4.193 -3.408 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.912 2.970 -5.052 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.830 4.931 -4.393 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.556 3.704 -6.029 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.504 4.676 -5.693 1.00 0.00 C ATOM 0 H TRP A 44 -0.370 -0.438 -1.914 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.060 0.093 -1.403 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.217 1.749 -1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.022 1.619 -3.074 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.346 3.140 -0.428 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.937 4.853 -1.532 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.178 2.224 -5.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.565 5.680 -4.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.324 3.525 -7.068 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.988 5.236 -6.479 1.00 0.00 H new ATOM 717 N ARG A 45 -2.346 -0.255 -4.626 1.00 0.00 N ATOM 718 CA ARG A 45 -2.943 -0.496 -5.936 1.00 0.00 C ATOM 719 C ARG A 45 -3.632 -1.847 -5.981 1.00 0.00 C ATOM 720 O ARG A 45 -4.684 -1.992 -6.597 1.00 0.00 O ATOM 721 CB ARG A 45 -1.896 -0.406 -7.048 1.00 0.00 C ATOM 722 CG ARG A 45 -1.425 1.008 -7.318 1.00 0.00 C ATOM 723 CD ARG A 45 -0.509 1.074 -8.526 1.00 0.00 C ATOM 724 NE ARG A 45 -0.129 2.448 -8.845 1.00 0.00 N ATOM 725 CZ ARG A 45 1.002 2.781 -9.457 1.00 0.00 C ATOM 726 NH1 ARG A 45 1.875 1.844 -9.807 1.00 0.00 N ATOM 727 NH2 ARG A 45 1.268 4.055 -9.708 1.00 0.00 N ATOM 0 H ARG A 45 -1.328 -0.191 -4.631 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.689 0.282 -6.101 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.038 -1.022 -6.779 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.313 -0.823 -7.964 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.288 1.654 -7.480 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.900 1.390 -6.442 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.387 0.484 -8.335 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.008 0.626 -9.385 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.770 3.196 -8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.679 0.863 -9.606 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.742 2.105 -10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.605 4.779 -9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.136 4.312 -10.178 1.00 0.00 H new ATOM 741 N ASP A 46 -3.046 -2.829 -5.315 1.00 0.00 N ATOM 742 CA ASP A 46 -3.622 -4.166 -5.266 1.00 0.00 C ATOM 743 C ASP A 46 -4.984 -4.122 -4.586 1.00 0.00 C ATOM 744 O ASP A 46 -5.979 -4.608 -5.127 1.00 0.00 O ATOM 745 CB ASP A 46 -2.682 -5.122 -4.529 1.00 0.00 C ATOM 746 CG ASP A 46 -3.123 -6.569 -4.611 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.132 -7.132 -5.729 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.431 -7.160 -3.560 1.00 0.00 O ATOM 0 H ASP A 46 -2.171 -2.727 -4.800 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.753 -4.532 -6.284 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.679 -5.030 -4.946 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.620 -4.826 -3.482 1.00 0.00 H new ATOM 753 N ALA A 47 -5.028 -3.496 -3.416 1.00 0.00 N ATOM 754 CA ALA A 47 -6.274 -3.348 -2.673 1.00 0.00 C ATOM 755 C ALA A 47 -7.267 -2.480 -3.437 1.00 0.00 C ATOM 756 O ALA A 47 -8.461 -2.781 -3.491 1.00 0.00 O ATOM 757 CB ALA A 47 -6.007 -2.750 -1.304 1.00 0.00 C ATOM 0 H ALA A 47 -4.214 -3.082 -2.961 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.710 -4.339 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.947 -2.646 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.337 -3.404 -0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.545 -1.770 -1.419 1.00 0.00 H new