USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= 0.0148 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -3:sc= 1.2 USER MOD Single : A 20 GLN : amide:sc= -0.378 K(o=-0.38,f=-1.7) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 36:sc= 0.502 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 60 SER OG : rot -14:sc= 0.681 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.410 -9.416 0.606 1.00 0.00 N ATOM 83 CA CYS A 9 3.381 -8.475 0.059 1.00 0.00 C ATOM 84 C CYS A 9 3.422 -7.194 0.886 1.00 0.00 C ATOM 85 O CYS A 9 2.552 -6.956 1.724 1.00 0.00 O ATOM 86 CB CYS A 9 3.042 -8.147 -1.396 1.00 0.00 C ATOM 87 SG CYS A 9 4.478 -7.737 -2.414 1.00 0.00 S ATOM 0 HA CYS A 9 4.365 -8.943 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.528 -9.000 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.345 -7.309 -1.415 1.00 0.00 H new ATOM 0 HG CYS A 9 4.090 -7.477 -3.627 1.00 0.00 H new ATOM 93 N PHE A 10 4.439 -6.373 0.645 1.00 0.00 N ATOM 94 CA PHE A 10 4.595 -5.117 1.370 1.00 0.00 C ATOM 95 C PHE A 10 5.254 -4.060 0.489 1.00 0.00 C ATOM 96 O PHE A 10 6.163 -4.359 -0.285 1.00 0.00 O ATOM 97 CB PHE A 10 5.428 -5.334 2.635 1.00 0.00 C ATOM 98 CG PHE A 10 4.723 -6.144 3.685 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.664 -7.525 3.590 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.119 -5.524 4.768 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.015 -8.273 4.554 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.470 -6.267 5.736 1.00 0.00 C ATOM 103 CZ PHE A 10 3.418 -7.643 5.629 1.00 0.00 C ATOM 0 H PHE A 10 5.167 -6.555 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 10 3.603 -4.763 1.653 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.359 -5.834 2.366 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.696 -4.364 3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.131 -8.023 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.156 -4.448 4.856 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.975 -9.349 4.467 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.004 -5.772 6.575 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.912 -8.226 6.384 1.00 0.00 H new ATOM 113 N VAL A 11 4.787 -2.821 0.611 1.00 0.00 N ATOM 114 CA VAL A 11 5.329 -1.718 -0.172 1.00 0.00 C ATOM 115 C VAL A 11 5.700 -0.539 0.721 1.00 0.00 C ATOM 116 O VAL A 11 5.061 -0.297 1.745 1.00 0.00 O ATOM 117 CB VAL A 11 4.328 -1.243 -1.242 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.935 -2.395 -2.155 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.100 -0.629 -0.586 1.00 0.00 C ATOM 0 H VAL A 11 4.034 -2.557 1.246 1.00 0.00 H new ATOM 0 HA VAL A 11 6.226 -2.092 -0.665 1.00 0.00 H new ATOM 0 HB VAL A 11 4.809 -0.477 -1.850 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.227 -2.040 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.824 -2.786 -2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.472 -3.186 -1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.403 -0.299 -1.356 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.616 -1.372 0.047 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.401 0.225 0.022 1.00 0.00 H new ATOM 129 N LYS A 12 6.736 0.192 0.326 1.00 0.00 N ATOM 130 CA LYS A 12 7.192 1.348 1.088 1.00 0.00 C ATOM 131 C LYS A 12 6.763 2.648 0.415 1.00 0.00 C ATOM 132 O LYS A 12 6.993 2.845 -0.778 1.00 0.00 O ATOM 133 CB LYS A 12 8.715 1.318 1.238 1.00 0.00 C ATOM 134 CG LYS A 12 9.279 2.528 1.962 1.00 0.00 C ATOM 135 CD LYS A 12 10.793 2.454 2.076 1.00 0.00 C ATOM 136 CE LYS A 12 11.474 3.081 0.869 1.00 0.00 C ATOM 137 NZ LYS A 12 12.958 3.018 0.975 1.00 0.00 N ATOM 0 H LYS A 12 7.276 0.004 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 12 6.734 1.303 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.001 0.416 1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.168 1.253 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.997 3.436 1.429 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.841 2.594 2.958 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.116 2.964 2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.102 1.413 2.169 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.152 2.567 -0.037 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.160 4.121 0.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.385 3.455 0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.267 3.530 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.260 2.025 1.040 1.00 0.00 H new ATOM 151 N ALA A 13 6.140 3.532 1.188 1.00 0.00 N ATOM 152 CA ALA A 13 5.683 4.814 0.666 1.00 0.00 C ATOM 153 C ALA A 13 6.861 5.692 0.259 1.00 0.00 C ATOM 154 O ALA A 13 7.423 6.416 1.082 1.00 0.00 O ATOM 155 CB ALA A 13 4.822 5.527 1.699 1.00 0.00 C ATOM 0 H ALA A 13 5.940 3.384 2.177 1.00 0.00 H new ATOM 0 HA ALA A 13 5.082 4.624 -0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.487 6.483 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.955 4.911 1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.406 5.699 2.603 1.00 0.00 H new ATOM 161 N LEU A 14 7.230 5.625 -1.015 1.00 0.00 N ATOM 162 CA LEU A 14 8.342 6.414 -1.532 1.00 0.00 C ATOM 163 C LEU A 14 8.175 7.888 -1.178 1.00 0.00 C ATOM 164 O LEU A 14 9.144 8.571 -0.846 1.00 0.00 O ATOM 165 CB LEU A 14 8.447 6.252 -3.050 1.00 0.00 C ATOM 166 CG LEU A 14 8.679 4.828 -3.558 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.171 4.681 -4.984 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.154 4.466 -3.475 1.00 0.00 C ATOM 0 H LEU A 14 6.775 5.032 -1.709 1.00 0.00 H new ATOM 0 HA LEU A 14 9.259 6.049 -1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.530 6.632 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.262 6.881 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 14 8.121 4.140 -2.923 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.344 3.662 -5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.103 4.897 -5.014 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.701 5.378 -5.633 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.300 3.450 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.733 5.158 -4.086 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.487 4.530 -2.439 1.00 0.00 H new ATOM 180 N TYR A 15 6.940 8.372 -1.249 1.00 0.00 N ATOM 181 CA TYR A 15 6.645 9.765 -0.936 1.00 0.00 C ATOM 182 C TYR A 15 5.436 9.872 -0.012 1.00 0.00 C ATOM 183 O TYR A 15 4.375 9.314 -0.293 1.00 0.00 O ATOM 184 CB TYR A 15 6.391 10.556 -2.220 1.00 0.00 C ATOM 185 CG TYR A 15 7.397 10.274 -3.314 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.229 9.198 -4.177 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.514 11.082 -3.483 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.145 8.935 -5.177 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.434 10.828 -4.482 1.00 0.00 C ATOM 190 CZ TYR A 15 9.246 9.753 -5.326 1.00 0.00 C ATOM 191 OH TYR A 15 10.161 9.496 -6.321 1.00 0.00 O ATOM 0 H TYR A 15 6.127 7.820 -1.521 1.00 0.00 H new ATOM 0 HA TYR A 15 7.510 10.186 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.392 10.324 -2.588 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.406 11.621 -1.990 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.368 8.556 -4.064 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.666 11.923 -2.822 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.000 8.094 -5.839 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.296 11.468 -4.602 1.00 0.00 H new ATOM 0 HH TYR A 15 10.875 10.166 -6.290 1.00 0.00 H new ATOM 201 N ASP A 16 5.604 10.594 1.091 1.00 0.00 N ATOM 202 CA ASP A 16 4.527 10.776 2.056 1.00 0.00 C ATOM 203 C ASP A 16 3.183 10.930 1.350 1.00 0.00 C ATOM 204 O ASP A 16 3.096 11.545 0.287 1.00 0.00 O ATOM 205 CB ASP A 16 4.799 12.001 2.931 1.00 0.00 C ATOM 206 CG ASP A 16 3.524 12.671 3.403 1.00 0.00 C ATOM 207 OD1 ASP A 16 2.974 12.238 4.437 1.00 0.00 O ATOM 208 OD2 ASP A 16 3.075 13.628 2.738 1.00 0.00 O ATOM 0 H ASP A 16 6.476 11.062 1.338 1.00 0.00 H new ATOM 0 HA ASP A 16 4.486 9.889 2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.390 11.701 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.397 12.719 2.370 1.00 0.00 H new ATOM 213 N TYR A 17 2.139 10.365 1.946 1.00 0.00 N ATOM 214 CA TYR A 17 0.801 10.436 1.372 1.00 0.00 C ATOM 215 C TYR A 17 -0.191 11.019 2.374 1.00 0.00 C ATOM 216 O TYR A 17 -0.465 10.419 3.413 1.00 0.00 O ATOM 217 CB TYR A 17 0.339 9.047 0.929 1.00 0.00 C ATOM 218 CG TYR A 17 -1.048 9.033 0.328 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.172 9.229 1.122 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.236 8.823 -1.033 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.442 9.216 0.577 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.502 8.811 -1.586 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.601 9.007 -0.777 1.00 0.00 C ATOM 224 OH TYR A 17 -4.864 8.994 -1.324 1.00 0.00 O ATOM 0 H TYR A 17 2.194 9.853 2.826 1.00 0.00 H new ATOM 0 HA TYR A 17 0.840 11.093 0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.046 8.654 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.361 8.375 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.051 9.394 2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.378 8.666 -1.669 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.305 9.369 1.208 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.630 8.649 -2.646 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.530 9.099 -0.613 1.00 0.00 H new ATOM 234 N GLU A 18 -0.727 12.192 2.052 1.00 0.00 N ATOM 235 CA GLU A 18 -1.689 12.856 2.924 1.00 0.00 C ATOM 236 C GLU A 18 -3.118 12.590 2.459 1.00 0.00 C ATOM 237 O GLU A 18 -3.606 13.221 1.522 1.00 0.00 O ATOM 238 CB GLU A 18 -1.425 14.363 2.958 1.00 0.00 C ATOM 239 CG GLU A 18 -2.395 15.132 3.839 1.00 0.00 C ATOM 240 CD GLU A 18 -1.982 15.134 5.298 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.816 15.479 5.585 1.00 0.00 O ATOM 242 OE2 GLU A 18 -2.825 14.790 6.153 1.00 0.00 O ATOM 0 H GLU A 18 -0.512 12.702 1.195 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.570 12.451 3.929 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.409 14.537 3.313 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.480 14.756 1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.466 16.160 3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.389 14.694 3.747 1.00 0.00 H new ATOM 249 N GLY A 19 -3.785 11.650 3.123 1.00 0.00 N ATOM 250 CA GLY A 19 -5.151 11.316 2.764 1.00 0.00 C ATOM 251 C GLY A 19 -6.121 12.442 3.064 1.00 0.00 C ATOM 252 O GLY A 19 -6.092 13.021 4.149 1.00 0.00 O ATOM 0 H GLY A 19 -3.404 11.114 3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.196 11.075 1.702 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.458 10.422 3.307 1.00 0.00 H new ATOM 256 N GLN A 20 -6.981 12.752 2.099 1.00 0.00 N ATOM 257 CA GLN A 20 -7.962 13.818 2.265 1.00 0.00 C ATOM 258 C GLN A 20 -9.021 13.428 3.292 1.00 0.00 C ATOM 259 O GLN A 20 -9.555 14.279 4.004 1.00 0.00 O ATOM 260 CB GLN A 20 -8.628 14.140 0.926 1.00 0.00 C ATOM 261 CG GLN A 20 -7.662 14.672 -0.121 1.00 0.00 C ATOM 262 CD GLN A 20 -7.140 16.055 0.216 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.378 16.229 1.167 1.00 0.00 O ATOM 264 NE2 GLN A 20 -7.549 17.048 -0.565 1.00 0.00 N ATOM 0 H GLN A 20 -7.018 12.281 1.195 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.440 14.704 2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.107 13.239 0.542 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.416 14.876 1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.822 13.984 -0.218 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.162 14.702 -1.089 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.181 16.858 -1.343 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -7.231 18.001 -0.387 1.00 0.00 H new ATOM 273 N THR A 21 -9.321 12.135 3.363 1.00 0.00 N ATOM 274 CA THR A 21 -10.317 11.632 4.301 1.00 0.00 C ATOM 275 C THR A 21 -9.821 10.375 5.008 1.00 0.00 C ATOM 276 O THR A 21 -8.755 9.850 4.686 1.00 0.00 O ATOM 277 CB THR A 21 -11.648 11.317 3.592 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.442 10.324 2.582 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.236 12.572 2.965 1.00 0.00 C ATOM 0 H THR A 21 -8.888 11.417 2.782 1.00 0.00 H new ATOM 0 HA THR A 21 -10.483 12.418 5.037 1.00 0.00 H new ATOM 0 HB THR A 21 -12.350 10.938 4.335 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.293 10.128 2.137 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.175 12.326 2.470 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.419 13.315 3.741 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.536 12.976 2.234 1.00 0.00 H new ATOM 287 N ASP A 22 -10.601 9.897 5.971 1.00 0.00 N ATOM 288 CA ASP A 22 -10.242 8.700 6.722 1.00 0.00 C ATOM 289 C ASP A 22 -10.144 7.489 5.800 1.00 0.00 C ATOM 290 O ASP A 22 -9.236 6.668 5.932 1.00 0.00 O ATOM 291 CB ASP A 22 -11.270 8.436 7.824 1.00 0.00 C ATOM 292 CG ASP A 22 -11.431 9.617 8.760 1.00 0.00 C ATOM 293 OD1 ASP A 22 -10.564 9.799 9.640 1.00 0.00 O ATOM 294 OD2 ASP A 22 -12.425 10.359 8.615 1.00 0.00 O ATOM 0 H ASP A 22 -11.486 10.320 6.250 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.266 8.866 7.178 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.233 8.202 7.370 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.967 7.560 8.398 1.00 0.00 H new ATOM 299 N ASP A 23 -11.084 7.384 4.868 1.00 0.00 N ATOM 300 CA ASP A 23 -11.104 6.272 3.924 1.00 0.00 C ATOM 301 C ASP A 23 -9.709 6.011 3.363 1.00 0.00 C ATOM 302 O ASP A 23 -9.300 4.862 3.204 1.00 0.00 O ATOM 303 CB ASP A 23 -12.080 6.562 2.782 1.00 0.00 C ATOM 304 CG ASP A 23 -13.521 6.609 3.251 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.095 5.531 3.512 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.074 7.723 3.357 1.00 0.00 O ATOM 0 H ASP A 23 -11.842 8.055 4.745 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.435 5.381 4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.820 7.514 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.975 5.795 2.015 1.00 0.00 H new ATOM 311 N GLU A 24 -8.986 7.086 3.064 1.00 0.00 N ATOM 312 CA GLU A 24 -7.639 6.972 2.519 1.00 0.00 C ATOM 313 C GLU A 24 -6.644 6.575 3.606 1.00 0.00 C ATOM 314 O GLU A 24 -7.015 6.394 4.767 1.00 0.00 O ATOM 315 CB GLU A 24 -7.210 8.294 1.879 1.00 0.00 C ATOM 316 CG GLU A 24 -8.117 8.744 0.746 1.00 0.00 C ATOM 317 CD GLU A 24 -7.682 10.064 0.140 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.459 10.289 0.024 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.564 10.872 -0.218 1.00 0.00 O ATOM 0 H GLU A 24 -9.311 8.045 3.190 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.648 6.193 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.188 9.069 2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.193 8.192 1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.130 7.979 -0.030 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -9.137 8.838 1.118 1.00 0.00 H new ATOM 326 N LEU A 25 -5.380 6.439 3.222 1.00 0.00 N ATOM 327 CA LEU A 25 -4.330 6.063 4.162 1.00 0.00 C ATOM 328 C LEU A 25 -3.229 7.117 4.201 1.00 0.00 C ATOM 329 O LEU A 25 -2.723 7.538 3.161 1.00 0.00 O ATOM 330 CB LEU A 25 -3.738 4.705 3.780 1.00 0.00 C ATOM 331 CG LEU A 25 -3.195 3.860 4.933 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.333 3.356 5.808 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.373 2.696 4.401 1.00 0.00 C ATOM 0 H LEU A 25 -5.057 6.584 2.265 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.775 5.993 5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.506 4.129 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.931 4.871 3.066 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.546 4.488 5.543 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.927 2.757 6.623 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.879 4.205 6.219 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.009 2.745 5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.995 2.106 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.999 2.068 3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.535 3.079 3.818 1.00 0.00 H new ATOM 345 N SER A 26 -2.862 7.539 5.407 1.00 0.00 N ATOM 346 CA SER A 26 -1.822 8.546 5.581 1.00 0.00 C ATOM 347 C SER A 26 -0.578 7.936 6.221 1.00 0.00 C ATOM 348 O SER A 26 -0.614 7.482 7.365 1.00 0.00 O ATOM 349 CB SER A 26 -2.339 9.700 6.442 1.00 0.00 C ATOM 350 OG SER A 26 -2.759 9.239 7.714 1.00 0.00 O ATOM 0 H SER A 26 -3.270 7.199 6.278 1.00 0.00 H new ATOM 0 HA SER A 26 -1.553 8.929 4.597 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.555 10.447 6.563 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.171 10.191 5.937 1.00 0.00 H new ATOM 0 HG SER A 26 -2.169 8.515 8.011 1.00 0.00 H new ATOM 356 N PHE A 27 0.522 7.931 5.475 1.00 0.00 N ATOM 357 CA PHE A 27 1.777 7.377 5.968 1.00 0.00 C ATOM 358 C PHE A 27 2.941 8.318 5.668 1.00 0.00 C ATOM 359 O PHE A 27 2.948 9.039 4.671 1.00 0.00 O ATOM 360 CB PHE A 27 2.038 6.008 5.337 1.00 0.00 C ATOM 361 CG PHE A 27 1.460 5.863 3.958 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.068 6.469 2.870 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.308 5.122 3.750 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.537 6.338 1.601 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.227 4.987 2.482 1.00 0.00 C ATOM 366 CZ PHE A 27 0.389 5.595 1.406 1.00 0.00 C ATOM 0 H PHE A 27 0.569 8.304 4.527 1.00 0.00 H new ATOM 0 HA PHE A 27 1.695 7.261 7.049 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.114 5.837 5.291 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.619 5.234 5.981 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.967 7.050 3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.178 4.644 4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.020 6.817 0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.126 4.407 2.333 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.026 5.490 0.414 1.00 0.00 H new ATOM 376 N PRO A 28 3.950 8.310 6.552 1.00 0.00 N ATOM 377 CA PRO A 28 5.138 9.156 6.405 1.00 0.00 C ATOM 378 C PRO A 28 6.023 8.716 5.244 1.00 0.00 C ATOM 379 O PRO A 28 5.874 7.611 4.724 1.00 0.00 O ATOM 380 CB PRO A 28 5.871 8.973 7.736 1.00 0.00 C ATOM 381 CG PRO A 28 5.427 7.640 8.233 1.00 0.00 C ATOM 382 CD PRO A 28 4.008 7.475 7.764 1.00 0.00 C ATOM 0 HA PRO A 28 4.876 10.191 6.186 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.952 9.005 7.600 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.615 9.764 8.441 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.062 6.846 7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.487 7.589 9.320 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.776 6.433 7.545 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.294 7.810 8.517 1.00 0.00 H new ATOM 390 N GLU A 29 6.944 9.588 4.844 1.00 0.00 N ATOM 391 CA GLU A 29 7.852 9.287 3.744 1.00 0.00 C ATOM 392 C GLU A 29 8.750 8.102 4.089 1.00 0.00 C ATOM 393 O GLU A 29 9.709 8.236 4.848 1.00 0.00 O ATOM 394 CB GLU A 29 8.708 10.511 3.411 1.00 0.00 C ATOM 395 CG GLU A 29 9.815 10.225 2.411 1.00 0.00 C ATOM 396 CD GLU A 29 10.860 11.324 2.367 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.748 11.335 3.244 1.00 0.00 O ATOM 398 OE2 GLU A 29 10.788 12.173 1.453 1.00 0.00 O ATOM 0 H GLU A 29 7.080 10.507 5.265 1.00 0.00 H new ATOM 0 HA GLU A 29 7.252 9.024 2.872 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.065 11.296 3.014 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.150 10.896 4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.296 9.281 2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.380 10.102 1.419 1.00 0.00 H new ATOM 405 N GLY A 30 8.432 6.942 3.524 1.00 0.00 N ATOM 406 CA GLY A 30 9.219 5.750 3.783 1.00 0.00 C ATOM 407 C GLY A 30 8.585 4.853 4.827 1.00 0.00 C ATOM 408 O GLY A 30 9.246 4.428 5.774 1.00 0.00 O ATOM 0 H GLY A 30 7.644 6.806 2.891 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.343 5.191 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.215 6.041 4.115 1.00 0.00 H new ATOM 412 N ALA A 31 7.299 4.565 4.656 1.00 0.00 N ATOM 413 CA ALA A 31 6.576 3.712 5.591 1.00 0.00 C ATOM 414 C ALA A 31 6.158 2.403 4.931 1.00 0.00 C ATOM 415 O ALA A 31 5.807 2.377 3.750 1.00 0.00 O ATOM 416 CB ALA A 31 5.358 4.442 6.138 1.00 0.00 C ATOM 0 H ALA A 31 6.736 4.910 3.878 1.00 0.00 H new ATOM 0 HA ALA A 31 7.245 3.474 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.828 3.793 6.835 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.678 5.346 6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.695 4.710 5.316 1.00 0.00 H new ATOM 422 N ILE A 32 6.197 1.319 5.698 1.00 0.00 N ATOM 423 CA ILE A 32 5.822 0.007 5.186 1.00 0.00 C ATOM 424 C ILE A 32 4.311 -0.191 5.238 1.00 0.00 C ATOM 425 O ILE A 32 3.656 0.202 6.203 1.00 0.00 O ATOM 426 CB ILE A 32 6.504 -1.123 5.979 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.024 -1.035 5.829 1.00 0.00 C ATOM 428 CG2 ILE A 32 5.998 -2.479 5.511 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.473 -0.640 4.440 1.00 0.00 C ATOM 0 H ILE A 32 6.485 1.323 6.677 1.00 0.00 H new ATOM 0 HA ILE A 32 6.157 -0.035 4.149 1.00 0.00 H new ATOM 0 HB ILE A 32 6.254 -1.008 7.034 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.410 -0.311 6.546 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.462 -2.000 6.083 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.490 -3.267 6.081 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.920 -2.538 5.665 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.221 -2.605 4.451 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.562 -0.598 4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.117 -1.376 3.719 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.064 0.339 4.190 1.00 0.00 H new ATOM 441 N ILE A 33 3.764 -0.804 4.193 1.00 0.00 N ATOM 442 CA ILE A 33 2.331 -1.058 4.121 1.00 0.00 C ATOM 443 C ILE A 33 2.047 -2.499 3.713 1.00 0.00 C ATOM 444 O ILE A 33 2.652 -3.020 2.775 1.00 0.00 O ATOM 445 CB ILE A 33 1.641 -0.109 3.124 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.970 1.347 3.461 1.00 0.00 C ATOM 447 CG2 ILE A 33 0.136 -0.333 3.133 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.899 2.275 2.268 1.00 0.00 C ATOM 0 H ILE A 33 4.292 -1.134 3.385 1.00 0.00 H new ATOM 0 HA ILE A 33 1.929 -0.880 5.118 1.00 0.00 H new ATOM 0 HB ILE A 33 2.015 -0.324 2.123 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.279 1.699 4.227 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.971 1.395 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.337 0.345 2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.080 -1.363 2.850 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.254 -0.142 4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.144 3.290 2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.610 1.948 1.510 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.892 2.257 1.852 1.00 0.00 H new ATOM 460 N ARG A 34 1.122 -3.139 4.422 1.00 0.00 N ATOM 461 CA ARG A 34 0.758 -4.520 4.133 1.00 0.00 C ATOM 462 C ARG A 34 -0.342 -4.583 3.077 1.00 0.00 C ATOM 463 O ARG A 34 -1.456 -4.108 3.299 1.00 0.00 O ATOM 464 CB ARG A 34 0.295 -5.226 5.409 1.00 0.00 C ATOM 465 CG ARG A 34 0.008 -6.706 5.217 1.00 0.00 C ATOM 466 CD ARG A 34 -0.044 -7.440 6.548 1.00 0.00 C ATOM 467 NE ARG A 34 -1.286 -7.177 7.269 1.00 0.00 N ATOM 468 CZ ARG A 34 -1.752 -7.957 8.239 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.082 -9.043 8.600 1.00 0.00 N ATOM 470 NH2 ARG A 34 -2.890 -7.651 8.849 1.00 0.00 N ATOM 0 H ARG A 34 0.611 -2.722 5.201 1.00 0.00 H new ATOM 0 HA ARG A 34 1.641 -5.028 3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.060 -5.110 6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.605 -4.735 5.779 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.941 -6.829 4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.779 -7.148 4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.055 -8.512 6.375 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.803 -7.137 7.163 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.825 -6.350 7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.207 -9.281 8.133 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.442 -9.640 9.345 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.408 -6.817 8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.247 -8.250 9.593 1.00 0.00 H new ATOM 484 N ILE A 35 -0.021 -5.171 1.930 1.00 0.00 N ATOM 485 CA ILE A 35 -0.982 -5.296 0.841 1.00 0.00 C ATOM 486 C ILE A 35 -2.012 -6.380 1.138 1.00 0.00 C ATOM 487 O ILE A 35 -1.779 -7.562 0.878 1.00 0.00 O ATOM 488 CB ILE A 35 -0.283 -5.619 -0.493 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.762 -4.549 -0.818 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.306 -5.727 -1.614 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.162 -3.204 -1.163 1.00 0.00 C ATOM 0 H ILE A 35 0.897 -5.568 1.730 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.486 -4.334 0.754 1.00 0.00 H new ATOM 0 HB ILE A 35 0.225 -6.579 -0.398 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.428 -4.432 0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.372 -4.891 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.797 -5.956 -2.550 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.016 -6.521 -1.384 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.839 -4.781 -1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.960 -2.495 -1.382 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.482 -3.306 -2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.425 -2.840 -0.320 1.00 0.00 H new ATOM 503 N LEU A 36 -3.153 -5.972 1.683 1.00 0.00 N ATOM 504 CA LEU A 36 -4.221 -6.909 2.014 1.00 0.00 C ATOM 505 C LEU A 36 -4.940 -7.382 0.755 1.00 0.00 C ATOM 506 O LEU A 36 -5.019 -8.581 0.488 1.00 0.00 O ATOM 507 CB LEU A 36 -5.220 -6.256 2.971 1.00 0.00 C ATOM 508 CG LEU A 36 -4.634 -5.665 4.253 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.664 -4.798 4.961 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.143 -6.772 5.175 1.00 0.00 C ATOM 0 H LEU A 36 -3.362 -4.999 1.905 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.773 -7.775 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.741 -5.463 2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.968 -7.000 3.246 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.784 -5.038 3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.229 -4.386 5.871 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.968 -3.984 4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.534 -5.402 5.216 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.729 -6.333 6.083 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.976 -7.425 5.435 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.372 -7.352 4.668 1.00 0.00 H new ATOM 522 N ASN A 37 -5.460 -6.433 -0.016 1.00 0.00 N ATOM 523 CA ASN A 37 -6.171 -6.753 -1.248 1.00 0.00 C ATOM 524 C ASN A 37 -5.836 -5.748 -2.346 1.00 0.00 C ATOM 525 O ASN A 37 -6.180 -4.570 -2.251 1.00 0.00 O ATOM 526 CB ASN A 37 -7.681 -6.771 -1.001 1.00 0.00 C ATOM 527 CG ASN A 37 -8.155 -8.085 -0.410 1.00 0.00 C ATOM 528 OD1 ASN A 37 -7.965 -9.148 -1.000 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.775 -8.017 0.762 1.00 0.00 N ATOM 0 H ASN A 37 -5.402 -5.436 0.191 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.852 -7.742 -1.575 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.946 -5.956 -0.327 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.202 -6.590 -1.941 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.116 -8.868 1.209 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.911 -7.113 1.215 1.00 0.00 H new ATOM 647 N PHE A 46 -7.411 0.997 -6.701 1.00 0.00 N ATOM 648 CA PHE A 46 -6.856 1.330 -5.394 1.00 0.00 C ATOM 649 C PHE A 46 -6.585 0.068 -4.581 1.00 0.00 C ATOM 650 O PHE A 46 -7.395 -0.859 -4.565 1.00 0.00 O ATOM 651 CB PHE A 46 -7.813 2.247 -4.629 1.00 0.00 C ATOM 652 CG PHE A 46 -7.980 3.600 -5.260 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.888 4.434 -5.440 1.00 0.00 C ATOM 654 CD2 PHE A 46 -9.228 4.038 -5.672 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.038 5.680 -6.020 1.00 0.00 C ATOM 656 CE2 PHE A 46 -9.384 5.282 -6.254 1.00 0.00 C ATOM 657 CZ PHE A 46 -8.288 6.104 -6.427 1.00 0.00 C ATOM 0 HA PHE A 46 -5.911 1.851 -5.550 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.788 1.765 -4.560 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.446 2.373 -3.610 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.909 4.107 -5.124 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.089 3.400 -5.537 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.179 6.321 -6.155 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -10.362 5.611 -6.573 1.00 0.00 H new ATOM 0 HZ PHE A 46 -8.408 7.077 -6.880 1.00 0.00 H new ATOM 667 N TRP A 47 -5.439 0.040 -3.909 1.00 0.00 N ATOM 668 CA TRP A 47 -5.060 -1.109 -3.094 1.00 0.00 C ATOM 669 C TRP A 47 -5.361 -0.855 -1.621 1.00 0.00 C ATOM 670 O TRP A 47 -5.142 0.245 -1.115 1.00 0.00 O ATOM 671 CB TRP A 47 -3.574 -1.421 -3.277 1.00 0.00 C ATOM 672 CG TRP A 47 -3.225 -1.856 -4.668 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.092 -2.074 -5.700 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.914 -2.127 -5.177 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.399 -2.465 -6.821 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.062 -2.505 -6.527 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.631 -2.087 -4.626 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.974 -2.839 -7.329 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.447 -2.419 -5.424 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.271 -2.791 -6.763 1.00 0.00 C ATOM 0 H TRP A 47 -4.757 0.799 -3.912 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.648 -1.966 -3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.990 -0.536 -3.024 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.286 -2.204 -2.576 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.164 -1.957 -5.644 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.814 -2.689 -7.726 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.484 -1.802 -3.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.108 -3.126 -8.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.443 -2.391 -5.008 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.134 -3.045 -7.360 1.00 0.00 H new ATOM 691 N GLU A 48 -5.865 -1.879 -0.940 1.00 0.00 N ATOM 692 CA GLU A 48 -6.196 -1.764 0.476 1.00 0.00 C ATOM 693 C GLU A 48 -5.107 -2.390 1.342 1.00 0.00 C ATOM 694 O GLU A 48 -4.734 -3.546 1.151 1.00 0.00 O ATOM 695 CB GLU A 48 -7.541 -2.436 0.763 1.00 0.00 C ATOM 696 CG GLU A 48 -8.113 -2.094 2.129 1.00 0.00 C ATOM 697 CD GLU A 48 -9.091 -3.138 2.630 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.094 -3.395 1.932 1.00 0.00 O ATOM 699 OE2 GLU A 48 -8.853 -3.697 3.721 1.00 0.00 O ATOM 0 H GLU A 48 -6.053 -2.796 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.267 -0.705 0.722 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.256 -2.141 -0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.421 -3.517 0.689 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.298 -1.992 2.845 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.614 -1.127 2.077 1.00 0.00 H new ATOM 706 N GLY A 49 -4.600 -1.615 2.296 1.00 0.00 N ATOM 707 CA GLY A 49 -3.558 -2.108 3.178 1.00 0.00 C ATOM 708 C GLY A 49 -3.704 -1.590 4.595 1.00 0.00 C ATOM 709 O GLY A 49 -4.307 -0.542 4.819 1.00 0.00 O ATOM 0 H GLY A 49 -4.892 -0.654 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.581 -3.198 3.189 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.585 -1.814 2.785 1.00 0.00 H new ATOM 713 N GLU A 50 -3.151 -2.328 5.553 1.00 0.00 N ATOM 714 CA GLU A 50 -3.225 -1.937 6.956 1.00 0.00 C ATOM 715 C GLU A 50 -1.889 -1.378 7.436 1.00 0.00 C ATOM 716 O GLU A 50 -0.847 -2.019 7.292 1.00 0.00 O ATOM 717 CB GLU A 50 -3.631 -3.132 7.820 1.00 0.00 C ATOM 718 CG GLU A 50 -3.559 -2.856 9.313 1.00 0.00 C ATOM 719 CD GLU A 50 -3.305 -4.110 10.126 1.00 0.00 C ATOM 720 OE1 GLU A 50 -2.290 -4.791 9.865 1.00 0.00 O ATOM 721 OE2 GLU A 50 -4.119 -4.411 11.024 1.00 0.00 O ATOM 0 H GLU A 50 -2.648 -3.199 5.383 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.980 -1.157 7.050 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.648 -3.427 7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.984 -3.977 7.584 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.766 -2.134 9.507 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.493 -2.399 9.640 1.00 0.00 H new ATOM 793 N ILE A 55 -6.733 1.344 8.386 1.00 0.00 N ATOM 794 CA ILE A 55 -7.069 0.758 7.095 1.00 0.00 C ATOM 795 C ILE A 55 -7.583 1.818 6.127 1.00 0.00 C ATOM 796 O ILE A 55 -8.522 2.551 6.433 1.00 0.00 O ATOM 797 CB ILE A 55 -8.132 -0.348 7.238 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.619 -1.463 8.152 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.505 -0.904 5.872 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.697 -2.429 8.591 1.00 0.00 C ATOM 0 HA ILE A 55 -6.152 0.321 6.699 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.026 0.083 7.689 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.836 -2.016 7.633 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.161 -1.016 9.035 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.257 -1.684 5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.907 -0.104 5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.619 -1.323 5.395 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.261 -3.192 9.236 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.469 -1.888 9.139 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.139 -2.904 7.715 1.00 0.00 H new ATOM 812 N GLY A 56 -6.961 1.892 4.954 1.00 0.00 N ATOM 813 CA GLY A 56 -7.370 2.864 3.957 1.00 0.00 C ATOM 814 C GLY A 56 -7.035 2.423 2.546 1.00 0.00 C ATOM 815 O GLY A 56 -6.635 1.281 2.323 1.00 0.00 O ATOM 0 H GLY A 56 -6.181 1.296 4.677 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.444 3.032 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.883 3.817 4.162 1.00 0.00 H new ATOM 819 N VAL A 57 -7.201 3.331 1.589 1.00 0.00 N ATOM 820 CA VAL A 57 -6.914 3.030 0.191 1.00 0.00 C ATOM 821 C VAL A 57 -5.873 3.989 -0.375 1.00 0.00 C ATOM 822 O VAL A 57 -5.872 5.179 -0.059 1.00 0.00 O ATOM 823 CB VAL A 57 -8.188 3.105 -0.671 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.205 2.071 -0.213 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.781 4.505 -0.625 1.00 0.00 C ATOM 0 H VAL A 57 -7.533 4.281 1.756 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.522 2.013 0.159 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.920 2.883 -1.704 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.098 2.139 -0.834 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.776 1.073 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.471 2.258 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.680 4.540 -1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.035 4.759 0.404 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.053 5.221 -1.006 1.00 0.00 H new ATOM 835 N PHE A 58 -4.988 3.463 -1.215 1.00 0.00 N ATOM 836 CA PHE A 58 -3.939 4.272 -1.826 1.00 0.00 C ATOM 837 C PHE A 58 -3.883 4.040 -3.333 1.00 0.00 C ATOM 838 O PHE A 58 -4.347 3.023 -3.848 1.00 0.00 O ATOM 839 CB PHE A 58 -2.583 3.947 -1.197 1.00 0.00 C ATOM 840 CG PHE A 58 -2.405 2.491 -0.874 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.233 1.866 0.045 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.412 1.747 -1.489 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.071 0.526 0.345 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.245 0.407 -1.194 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.077 -0.204 -0.276 1.00 0.00 C ATOM 0 H PHE A 58 -4.976 2.480 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.172 5.321 -1.646 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.791 4.259 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.466 4.530 -0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.013 2.432 0.532 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.760 2.220 -2.208 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.721 0.051 1.064 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.466 -0.161 -1.680 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.950 -1.251 -0.044 1.00 0.00 H new ATOM 855 N PRO A 59 -3.300 5.006 -4.058 1.00 0.00 N ATOM 856 CA PRO A 59 -3.168 4.931 -5.516 1.00 0.00 C ATOM 857 C PRO A 59 -2.169 3.865 -5.954 1.00 0.00 C ATOM 858 O PRO A 59 -1.932 3.676 -7.147 1.00 0.00 O ATOM 859 CB PRO A 59 -2.664 6.325 -5.899 1.00 0.00 C ATOM 860 CG PRO A 59 -1.975 6.827 -4.677 1.00 0.00 C ATOM 861 CD PRO A 59 -2.724 6.246 -3.510 1.00 0.00 C ATOM 0 HA PRO A 59 -4.107 4.655 -5.996 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.982 6.280 -6.748 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.488 6.979 -6.186 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.930 6.517 -4.663 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.985 7.916 -4.643 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.062 6.044 -2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.498 6.924 -3.151 1.00 0.00 H new ATOM 869 N SER A 60 -1.588 3.171 -4.981 1.00 0.00 N ATOM 870 CA SER A 60 -0.612 2.125 -5.267 1.00 0.00 C ATOM 871 C SER A 60 0.412 2.603 -6.292 1.00 0.00 C ATOM 872 O SER A 60 0.821 1.850 -7.175 1.00 0.00 O ATOM 873 CB SER A 60 -1.316 0.868 -5.780 1.00 0.00 C ATOM 874 OG SER A 60 -1.800 1.057 -7.098 1.00 0.00 O ATOM 0 H SER A 60 -1.776 3.313 -3.989 1.00 0.00 H new ATOM 0 HA SER A 60 -0.089 1.887 -4.341 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.624 0.026 -5.761 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.144 0.615 -5.118 1.00 0.00 H new ATOM 0 HG SER A 60 -1.786 2.012 -7.318 1.00 0.00 H new ATOM 880 N VAL A 61 0.822 3.861 -6.167 1.00 0.00 N ATOM 881 CA VAL A 61 1.799 4.441 -7.081 1.00 0.00 C ATOM 882 C VAL A 61 2.904 5.163 -6.318 1.00 0.00 C ATOM 883 O VAL A 61 4.050 5.219 -6.768 1.00 0.00 O ATOM 884 CB VAL A 61 1.136 5.429 -8.058 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.233 4.690 -9.034 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.355 6.489 -7.296 1.00 0.00 C ATOM 0 H VAL A 61 0.493 4.498 -5.442 1.00 0.00 H new ATOM 0 HA VAL A 61 2.231 3.616 -7.647 1.00 0.00 H new ATOM 0 HB VAL A 61 1.919 5.928 -8.630 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.227 5.405 -9.717 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.823 3.972 -9.604 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.545 4.163 -8.482 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.107 7.179 -8.002 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.420 6.010 -6.697 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.031 7.039 -6.641 1.00 0.00 H new ATOM 896 N LEU A 62 2.555 5.714 -5.161 1.00 0.00 N ATOM 897 CA LEU A 62 3.518 6.432 -4.334 1.00 0.00 C ATOM 898 C LEU A 62 4.284 5.471 -3.430 1.00 0.00 C ATOM 899 O LEU A 62 4.990 5.893 -2.515 1.00 0.00 O ATOM 900 CB LEU A 62 2.804 7.488 -3.487 1.00 0.00 C ATOM 901 CG LEU A 62 2.032 8.558 -4.258 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.238 9.436 -3.304 1.00 0.00 C ATOM 903 CD2 LEU A 62 2.982 9.401 -5.096 1.00 0.00 C ATOM 0 H LEU A 62 1.612 5.677 -4.774 1.00 0.00 H new ATOM 0 HA LEU A 62 4.231 6.925 -4.995 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.110 6.979 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.545 7.984 -2.860 1.00 0.00 H new ATOM 0 HG LEU A 62 1.331 8.060 -4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.695 10.192 -3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.530 8.822 -2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.919 9.925 -2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.415 10.158 -5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.707 9.889 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.505 8.761 -5.807 1.00 0.00 H new ATOM 915 N VAL A 63 4.140 4.177 -3.695 1.00 0.00 N ATOM 916 CA VAL A 63 4.821 3.155 -2.909 1.00 0.00 C ATOM 917 C VAL A 63 5.750 2.318 -3.781 1.00 0.00 C ATOM 918 O VAL A 63 5.600 2.276 -5.001 1.00 0.00 O ATOM 919 CB VAL A 63 3.815 2.223 -2.208 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.819 3.031 -1.389 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.097 1.352 -3.227 1.00 0.00 C ATOM 0 H VAL A 63 3.558 3.811 -4.448 1.00 0.00 H new ATOM 0 HA VAL A 63 5.409 3.677 -2.154 1.00 0.00 H new ATOM 0 HB VAL A 63 4.363 1.571 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.116 2.356 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.352 3.608 -0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.274 3.710 -2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.390 0.700 -2.714 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.560 1.985 -3.933 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.826 0.746 -3.765 1.00 0.00 H new ATOM 931 N GLU A 64 6.710 1.653 -3.146 1.00 0.00 N ATOM 932 CA GLU A 64 7.663 0.817 -3.865 1.00 0.00 C ATOM 933 C GLU A 64 7.604 -0.625 -3.369 1.00 0.00 C ATOM 934 O GLU A 64 7.498 -0.876 -2.169 1.00 0.00 O ATOM 935 CB GLU A 64 9.082 1.366 -3.701 1.00 0.00 C ATOM 936 CG GLU A 64 10.156 0.460 -4.280 1.00 0.00 C ATOM 937 CD GLU A 64 9.905 0.114 -5.735 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.689 1.046 -6.538 1.00 0.00 O ATOM 939 OE2 GLU A 64 9.924 -1.089 -6.071 1.00 0.00 O ATOM 0 H GLU A 64 6.848 1.677 -2.136 1.00 0.00 H new ATOM 0 HA GLU A 64 7.395 0.831 -4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.143 2.342 -4.183 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.282 1.521 -2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.126 0.948 -4.189 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.205 -0.459 -3.695 1.00 0.00 H new ATOM 946 N GLU A 65 7.675 -1.569 -4.303 1.00 0.00 N ATOM 947 CA GLU A 65 7.628 -2.986 -3.961 1.00 0.00 C ATOM 948 C GLU A 65 8.941 -3.437 -3.328 1.00 0.00 C ATOM 949 O GLU A 65 10.023 -3.066 -3.784 1.00 0.00 O ATOM 950 CB GLU A 65 7.335 -3.825 -5.207 1.00 0.00 C ATOM 951 CG GLU A 65 6.667 -5.155 -4.902 1.00 0.00 C ATOM 952 CD GLU A 65 6.848 -6.167 -6.017 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.662 -5.795 -7.194 1.00 0.00 O ATOM 954 OE2 GLU A 65 7.176 -7.333 -5.711 1.00 0.00 O ATOM 0 H GLU A 65 7.765 -1.378 -5.301 1.00 0.00 H new ATOM 0 HA GLU A 65 6.827 -3.132 -3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.695 -3.252 -5.878 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.269 -4.010 -5.738 1.00 0.00 H new ATOM 0 HG2 GLU A 65 7.078 -5.561 -3.978 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.603 -4.993 -4.733 1.00 0.00 H new ATOM 961 N LEU A 66 8.838 -4.238 -2.273 1.00 0.00 N ATOM 962 CA LEU A 66 10.017 -4.740 -1.576 1.00 0.00 C ATOM 963 C LEU A 66 10.394 -6.131 -2.075 1.00 0.00 C ATOM 964 O LEU A 66 9.536 -7.001 -2.225 1.00 0.00 O ATOM 965 CB LEU A 66 9.763 -4.778 -0.067 1.00 0.00 C ATOM 966 CG LEU A 66 9.724 -3.423 0.641 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.936 -3.522 1.938 1.00 0.00 C ATOM 968 CD2 LEU A 66 11.135 -2.920 0.909 1.00 0.00 C ATOM 0 H LEU A 66 7.950 -4.554 -1.882 1.00 0.00 H new ATOM 0 HA LEU A 66 10.847 -4.064 -1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.814 -5.285 0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.540 -5.386 0.397 1.00 0.00 H new ATOM 0 HG LEU A 66 9.223 -2.708 -0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.919 -2.549 2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.915 -3.837 1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.408 -4.251 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.088 -1.955 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.662 -3.634 1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.668 -2.810 -0.036 1.00 0.00 H new