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 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 -75:sc= 1.11 USER MOD Single : A 20 GLN : amide:sc= -2.68! C(o=-2.7!,f=-2.5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 35:sc= 0.587 USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 60 SER OG : rot -162:sc= 1.76 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.899 -9.241 0.231 1.00 0.00 N ATOM 83 CA CYS A 9 2.905 -8.360 -0.352 1.00 0.00 C ATOM 84 C CYS A 9 2.935 -7.017 0.370 1.00 0.00 C ATOM 85 O CYS A 9 1.895 -6.489 0.765 1.00 0.00 O ATOM 86 CB CYS A 9 2.625 -8.147 -1.840 1.00 0.00 C ATOM 87 SG CYS A 9 3.168 -9.510 -2.896 1.00 0.00 S ATOM 0 HA CYS A 9 3.879 -8.835 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.554 -7.998 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.119 -7.231 -2.164 1.00 0.00 H new ATOM 0 HG CYS A 9 2.886 -9.238 -4.135 1.00 0.00 H new ATOM 93 N PHE A 10 4.134 -6.469 0.540 1.00 0.00 N ATOM 94 CA PHE A 10 4.300 -5.188 1.216 1.00 0.00 C ATOM 95 C PHE A 10 4.926 -4.156 0.282 1.00 0.00 C ATOM 96 O PHE A 10 5.586 -4.508 -0.696 1.00 0.00 O ATOM 97 CB PHE A 10 5.169 -5.356 2.465 1.00 0.00 C ATOM 98 CG PHE A 10 4.585 -6.298 3.479 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.618 -7.667 3.271 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.005 -5.814 4.640 1.00 0.00 C ATOM 101 CE1 PHE A 10 4.081 -8.536 4.202 1.00 0.00 C ATOM 102 CE2 PHE A 10 3.467 -6.678 5.575 1.00 0.00 C ATOM 103 CZ PHE A 10 3.506 -8.041 5.356 1.00 0.00 C ATOM 0 H PHE A 10 5.005 -6.892 0.219 1.00 0.00 H new ATOM 0 HA PHE A 10 3.314 -4.832 1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.153 -5.719 2.167 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.316 -4.381 2.929 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.068 -8.060 2.371 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.973 -4.749 4.817 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.111 -9.601 4.027 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.017 -6.288 6.476 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.088 -8.718 6.086 1.00 0.00 H new ATOM 113 N VAL A 11 4.713 -2.881 0.591 1.00 0.00 N ATOM 114 CA VAL A 11 5.256 -1.797 -0.220 1.00 0.00 C ATOM 115 C VAL A 11 5.663 -0.612 0.649 1.00 0.00 C ATOM 116 O VAL A 11 5.040 -0.337 1.674 1.00 0.00 O ATOM 117 CB VAL A 11 4.239 -1.322 -1.274 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.882 -2.457 -2.222 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.994 -0.766 -0.601 1.00 0.00 C ATOM 0 H VAL A 11 4.169 -2.573 1.397 1.00 0.00 H new ATOM 0 HA VAL A 11 6.137 -2.191 -0.728 1.00 0.00 H new ATOM 0 HB VAL A 11 4.695 -0.523 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.162 -2.102 -2.960 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.782 -2.803 -2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.446 -3.280 -1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.286 -0.435 -1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.533 -1.542 0.010 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.268 0.078 0.031 1.00 0.00 H new ATOM 129 N LYS A 12 6.712 0.087 0.232 1.00 0.00 N ATOM 130 CA LYS A 12 7.203 1.245 0.969 1.00 0.00 C ATOM 131 C LYS A 12 6.787 2.543 0.284 1.00 0.00 C ATOM 132 O LYS A 12 7.060 2.746 -0.898 1.00 0.00 O ATOM 133 CB LYS A 12 8.727 1.187 1.094 1.00 0.00 C ATOM 134 CG LYS A 12 9.298 2.215 2.056 1.00 0.00 C ATOM 135 CD LYS A 12 10.748 1.915 2.397 1.00 0.00 C ATOM 136 CE LYS A 12 11.680 2.300 1.258 1.00 0.00 C ATOM 137 NZ LYS A 12 13.097 1.958 1.560 1.00 0.00 N ATOM 0 H LYS A 12 7.240 -0.128 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 12 6.762 1.224 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.018 0.190 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.170 1.338 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.225 3.208 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.704 2.229 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.031 2.458 3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.859 0.853 2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.370 1.789 0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.598 3.370 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 13.700 2.236 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.402 2.465 2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.181 0.933 1.717 1.00 0.00 H new ATOM 151 N ALA A 13 6.128 3.418 1.036 1.00 0.00 N ATOM 152 CA ALA A 13 5.678 4.698 0.501 1.00 0.00 C ATOM 153 C ALA A 13 6.862 5.586 0.133 1.00 0.00 C ATOM 154 O ALA A 13 7.462 6.228 0.997 1.00 0.00 O ATOM 155 CB ALA A 13 4.780 5.403 1.507 1.00 0.00 C ATOM 0 H ALA A 13 5.894 3.265 2.017 1.00 0.00 H new ATOM 0 HA ALA A 13 5.107 4.504 -0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.451 6.357 1.095 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.911 4.780 1.718 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.334 5.578 2.429 1.00 0.00 H new ATOM 161 N LEU A 14 7.195 5.617 -1.152 1.00 0.00 N ATOM 162 CA LEU A 14 8.308 6.427 -1.635 1.00 0.00 C ATOM 163 C LEU A 14 8.158 7.879 -1.193 1.00 0.00 C ATOM 164 O LEU A 14 9.140 8.539 -0.853 1.00 0.00 O ATOM 165 CB LEU A 14 8.394 6.353 -3.161 1.00 0.00 C ATOM 166 CG LEU A 14 8.745 4.985 -3.748 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.586 4.997 -5.260 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.161 4.586 -3.361 1.00 0.00 C ATOM 0 H LEU A 14 6.710 5.091 -1.879 1.00 0.00 H new ATOM 0 HA LEU A 14 9.227 6.029 -1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.436 6.669 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.140 7.073 -3.498 1.00 0.00 H new ATOM 0 HG LEU A 14 8.057 4.247 -3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.840 4.016 -5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.554 5.237 -5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.250 5.747 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.393 3.610 -3.787 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.865 5.326 -3.743 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.241 4.536 -2.275 1.00 0.00 H new ATOM 180 N TYR A 15 6.924 8.368 -1.197 1.00 0.00 N ATOM 181 CA TYR A 15 6.645 9.742 -0.797 1.00 0.00 C ATOM 182 C TYR A 15 5.530 9.791 0.243 1.00 0.00 C ATOM 183 O TYR A 15 4.722 8.868 0.347 1.00 0.00 O ATOM 184 CB TYR A 15 6.259 10.583 -2.015 1.00 0.00 C ATOM 185 CG TYR A 15 7.217 10.442 -3.176 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.066 9.421 -4.107 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.273 11.329 -3.342 1.00 0.00 C ATOM 188 CE1 TYR A 15 7.940 9.288 -5.169 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.150 11.205 -4.402 1.00 0.00 C ATOM 190 CZ TYR A 15 8.980 10.183 -5.312 1.00 0.00 C ATOM 191 OH TYR A 15 9.852 10.055 -6.369 1.00 0.00 O ATOM 0 H TYR A 15 6.100 7.834 -1.473 1.00 0.00 H new ATOM 0 HA TYR A 15 7.551 10.154 -0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.260 10.296 -2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.209 11.631 -1.721 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.252 8.720 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.411 12.129 -2.630 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.810 8.488 -5.883 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.964 11.905 -4.517 1.00 0.00 H new ATOM 0 HH TYR A 15 10.526 10.765 -6.325 1.00 0.00 H new ATOM 201 N ASP A 16 5.492 10.875 1.010 1.00 0.00 N ATOM 202 CA ASP A 16 4.475 11.047 2.041 1.00 0.00 C ATOM 203 C ASP A 16 3.096 11.242 1.418 1.00 0.00 C ATOM 204 O ASP A 16 2.893 12.145 0.606 1.00 0.00 O ATOM 205 CB ASP A 16 4.819 12.241 2.933 1.00 0.00 C ATOM 206 CG ASP A 16 5.426 13.390 2.152 1.00 0.00 C ATOM 207 OD1 ASP A 16 6.658 13.383 1.946 1.00 0.00 O ATOM 208 OD2 ASP A 16 4.670 14.297 1.746 1.00 0.00 O ATOM 0 H ASP A 16 6.154 11.648 0.937 1.00 0.00 H new ATOM 0 HA ASP A 16 4.454 10.143 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.917 12.585 3.438 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.517 11.923 3.708 1.00 0.00 H new ATOM 213 N TYR A 17 2.153 10.389 1.802 1.00 0.00 N ATOM 214 CA TYR A 17 0.795 10.465 1.279 1.00 0.00 C ATOM 215 C TYR A 17 -0.164 11.015 2.330 1.00 0.00 C ATOM 216 O TYR A 17 -0.198 10.539 3.464 1.00 0.00 O ATOM 217 CB TYR A 17 0.326 9.084 0.817 1.00 0.00 C ATOM 218 CG TYR A 17 -1.114 9.057 0.357 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.157 9.212 1.263 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.433 8.874 -0.983 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.474 9.187 0.847 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.747 8.849 -1.408 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.764 9.005 -0.489 1.00 0.00 C ATOM 224 OH TYR A 17 -5.074 8.980 -0.908 1.00 0.00 O ATOM 0 H TYR A 17 2.305 9.637 2.474 1.00 0.00 H new ATOM 0 HA TYR A 17 0.799 11.144 0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.966 8.746 0.002 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.451 8.375 1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.934 9.354 2.310 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.640 8.749 -1.705 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.272 9.309 1.564 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.977 8.708 -2.454 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.482 8.125 -0.656 1.00 0.00 H new ATOM 234 N GLU A 18 -0.943 12.020 1.943 1.00 0.00 N ATOM 235 CA GLU A 18 -1.903 12.636 2.852 1.00 0.00 C ATOM 236 C GLU A 18 -3.334 12.380 2.387 1.00 0.00 C ATOM 237 O GLU A 18 -3.815 13.011 1.448 1.00 0.00 O ATOM 238 CB GLU A 18 -1.650 14.142 2.953 1.00 0.00 C ATOM 239 CG GLU A 18 -0.338 14.494 3.634 1.00 0.00 C ATOM 240 CD GLU A 18 -0.457 14.536 5.145 1.00 0.00 C ATOM 241 OE1 GLU A 18 -1.261 13.757 5.699 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.254 15.348 5.773 1.00 0.00 O ATOM 0 H GLU A 18 -0.928 12.425 1.007 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.773 12.186 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.656 14.571 1.951 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.470 14.604 3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.420 13.763 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.005 15.464 3.273 1.00 0.00 H new ATOM 249 N GLY A 19 -4.008 11.447 3.053 1.00 0.00 N ATOM 250 CA GLY A 19 -5.376 11.122 2.694 1.00 0.00 C ATOM 251 C GLY A 19 -6.349 12.225 3.062 1.00 0.00 C ATOM 252 O GLY A 19 -6.316 12.743 4.178 1.00 0.00 O ATOM 0 H GLY A 19 -3.631 10.911 3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.432 10.935 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.671 10.200 3.195 1.00 0.00 H new ATOM 256 N GLN A 20 -7.217 12.585 2.122 1.00 0.00 N ATOM 257 CA GLN A 20 -8.202 13.634 2.354 1.00 0.00 C ATOM 258 C GLN A 20 -9.274 13.168 3.333 1.00 0.00 C ATOM 259 O GLN A 20 -9.775 13.951 4.142 1.00 0.00 O ATOM 260 CB GLN A 20 -8.849 14.056 1.033 1.00 0.00 C ATOM 261 CG GLN A 20 -7.869 14.662 0.042 1.00 0.00 C ATOM 262 CD GLN A 20 -6.872 13.649 -0.485 1.00 0.00 C ATOM 263 OE1 GLN A 20 -5.660 13.860 -0.417 1.00 0.00 O ATOM 264 NE2 GLN A 20 -7.376 12.541 -1.015 1.00 0.00 N ATOM 0 H GLN A 20 -7.258 12.166 1.193 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.687 14.491 2.789 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.324 13.187 0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.638 14.779 1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.422 15.091 -0.794 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.331 15.480 0.522 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.386 12.407 -1.051 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.753 11.824 -1.386 1.00 0.00 H new ATOM 273 N THR A 21 -9.625 11.888 3.255 1.00 0.00 N ATOM 274 CA THR A 21 -10.639 11.318 4.133 1.00 0.00 C ATOM 275 C THR A 21 -10.115 10.074 4.842 1.00 0.00 C ATOM 276 O THR A 21 -9.079 9.524 4.468 1.00 0.00 O ATOM 277 CB THR A 21 -11.915 10.952 3.353 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.623 9.940 2.382 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.496 12.175 2.659 1.00 0.00 C ATOM 0 H THR A 21 -9.221 11.226 2.592 1.00 0.00 H new ATOM 0 HA THR A 21 -10.881 12.080 4.874 1.00 0.00 H new ATOM 0 HB THR A 21 -12.651 10.573 4.062 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.440 9.712 1.892 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.397 11.891 2.115 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.745 12.932 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.763 12.580 1.961 1.00 0.00 H new ATOM 287 N ASP A 22 -10.838 9.636 5.867 1.00 0.00 N ATOM 288 CA ASP A 22 -10.447 8.455 6.628 1.00 0.00 C ATOM 289 C ASP A 22 -10.291 7.245 5.712 1.00 0.00 C ATOM 290 O ASP A 22 -9.309 6.508 5.802 1.00 0.00 O ATOM 291 CB ASP A 22 -11.481 8.157 7.715 1.00 0.00 C ATOM 292 CG ASP A 22 -12.897 8.453 7.263 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.156 8.391 6.043 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.747 8.745 8.130 1.00 0.00 O ATOM 0 H ASP A 22 -11.697 10.081 6.190 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.485 8.659 7.098 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.407 7.109 8.005 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.254 8.750 8.601 1.00 0.00 H new ATOM 299 N ASP A 23 -11.266 7.047 4.831 1.00 0.00 N ATOM 300 CA ASP A 23 -11.237 5.926 3.898 1.00 0.00 C ATOM 301 C ASP A 23 -9.835 5.727 3.331 1.00 0.00 C ATOM 302 O ASP A 23 -9.354 4.599 3.223 1.00 0.00 O ATOM 303 CB ASP A 23 -12.233 6.157 2.760 1.00 0.00 C ATOM 304 CG ASP A 23 -13.651 6.349 3.262 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.107 5.525 4.082 1.00 0.00 O ATOM 306 OD2 ASP A 23 -14.303 7.324 2.835 1.00 0.00 O ATOM 0 H ASP A 23 -12.086 7.648 4.743 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.520 5.025 4.442 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.931 7.035 2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.204 5.308 2.078 1.00 0.00 H new ATOM 311 N GLU A 24 -9.186 6.829 2.970 1.00 0.00 N ATOM 312 CA GLU A 24 -7.840 6.774 2.413 1.00 0.00 C ATOM 313 C GLU A 24 -6.819 6.417 3.489 1.00 0.00 C ATOM 314 O GLU A 24 -7.167 6.241 4.657 1.00 0.00 O ATOM 315 CB GLU A 24 -7.474 8.115 1.772 1.00 0.00 C ATOM 316 CG GLU A 24 -8.276 8.431 0.521 1.00 0.00 C ATOM 317 CD GLU A 24 -7.932 7.518 -0.639 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.741 7.174 -0.789 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.853 7.147 -1.397 1.00 0.00 O ATOM 0 H GLU A 24 -9.570 7.770 3.053 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.823 5.997 1.649 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.626 8.910 2.502 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.413 8.111 1.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.339 8.344 0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.095 9.466 0.230 1.00 0.00 H new ATOM 326 N LEU A 25 -5.557 6.310 3.087 1.00 0.00 N ATOM 327 CA LEU A 25 -4.484 5.973 4.017 1.00 0.00 C ATOM 328 C LEU A 25 -3.411 7.057 4.025 1.00 0.00 C ATOM 329 O LEU A 25 -2.942 7.488 2.971 1.00 0.00 O ATOM 330 CB LEU A 25 -3.863 4.627 3.642 1.00 0.00 C ATOM 331 CG LEU A 25 -3.288 3.808 4.799 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.405 3.276 5.683 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.433 2.665 4.270 1.00 0.00 C ATOM 0 H LEU A 25 -5.252 6.452 2.124 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.911 5.903 5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.622 4.027 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.067 4.805 2.919 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.655 4.460 5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.977 2.696 6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.976 4.111 6.090 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.064 2.639 5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.032 2.093 5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.043 2.014 3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.611 3.069 3.680 1.00 0.00 H new ATOM 345 N SER A 26 -3.024 7.490 5.220 1.00 0.00 N ATOM 346 CA SER A 26 -2.006 8.525 5.366 1.00 0.00 C ATOM 347 C SER A 26 -0.750 7.962 6.025 1.00 0.00 C ATOM 348 O SER A 26 -0.778 7.541 7.181 1.00 0.00 O ATOM 349 CB SER A 26 -2.550 9.692 6.191 1.00 0.00 C ATOM 350 OG SER A 26 -2.887 9.276 7.503 1.00 0.00 O ATOM 0 H SER A 26 -3.400 7.141 6.102 1.00 0.00 H new ATOM 0 HA SER A 26 -1.743 8.885 4.371 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.805 10.486 6.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.430 10.109 5.701 1.00 0.00 H new ATOM 0 HG SER A 26 -2.257 8.586 7.799 1.00 0.00 H new ATOM 356 N PHE A 27 0.350 7.959 5.280 1.00 0.00 N ATOM 357 CA PHE A 27 1.617 7.448 5.791 1.00 0.00 C ATOM 358 C PHE A 27 2.760 8.407 5.469 1.00 0.00 C ATOM 359 O PHE A 27 2.755 9.100 4.452 1.00 0.00 O ATOM 360 CB PHE A 27 1.911 6.069 5.197 1.00 0.00 C ATOM 361 CG PHE A 27 1.339 5.874 3.822 1.00 0.00 C ATOM 362 CD1 PHE A 27 1.952 6.438 2.715 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.188 5.125 3.636 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.427 6.261 1.449 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.342 4.944 2.373 1.00 0.00 C ATOM 366 CZ PHE A 27 0.279 5.512 1.278 1.00 0.00 C ATOM 0 H PHE A 27 0.390 8.304 4.321 1.00 0.00 H new ATOM 0 HA PHE A 27 1.534 7.360 6.874 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.990 5.922 5.157 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.510 5.303 5.861 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.851 7.023 2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.301 4.677 4.489 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.914 6.708 0.595 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.241 4.359 2.242 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.132 5.371 0.289 1.00 0.00 H new ATOM 376 N PRO A 28 3.764 8.449 6.358 1.00 0.00 N ATOM 377 CA PRO A 28 4.932 9.318 6.191 1.00 0.00 C ATOM 378 C PRO A 28 5.833 8.866 5.047 1.00 0.00 C ATOM 379 O PRO A 28 5.663 7.774 4.506 1.00 0.00 O ATOM 380 CB PRO A 28 5.663 9.190 7.530 1.00 0.00 C ATOM 381 CG PRO A 28 5.249 7.862 8.062 1.00 0.00 C ATOM 382 CD PRO A 28 3.836 7.650 7.593 1.00 0.00 C ATOM 0 HA PRO A 28 4.647 10.340 5.941 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.744 9.244 7.398 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.385 9.994 8.212 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.905 7.073 7.694 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.306 7.843 9.150 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.629 6.597 7.403 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.111 7.989 8.334 1.00 0.00 H new ATOM 390 N GLU A 29 6.792 9.713 4.685 1.00 0.00 N ATOM 391 CA GLU A 29 7.719 9.399 3.604 1.00 0.00 C ATOM 392 C GLU A 29 8.604 8.212 3.974 1.00 0.00 C ATOM 393 O GLU A 29 9.592 8.360 4.691 1.00 0.00 O ATOM 394 CB GLU A 29 8.588 10.615 3.278 1.00 0.00 C ATOM 395 CG GLU A 29 9.450 10.433 2.040 1.00 0.00 C ATOM 396 CD GLU A 29 10.447 11.561 1.852 1.00 0.00 C ATOM 397 OE1 GLU A 29 10.030 12.737 1.915 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.642 11.268 1.643 1.00 0.00 O ATOM 0 H GLU A 29 6.947 10.621 5.124 1.00 0.00 H new ATOM 0 HA GLU A 29 7.134 9.133 2.724 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.945 11.484 3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.232 10.830 4.131 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.987 9.487 2.111 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.808 10.370 1.161 1.00 0.00 H new ATOM 405 N GLY A 30 8.240 7.033 3.478 1.00 0.00 N ATOM 406 CA GLY A 30 9.010 5.837 3.767 1.00 0.00 C ATOM 407 C GLY A 30 8.338 4.950 4.796 1.00 0.00 C ATOM 408 O GLY A 30 8.975 4.501 5.749 1.00 0.00 O ATOM 0 H GLY A 30 7.426 6.885 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.158 5.273 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.998 6.123 4.128 1.00 0.00 H new ATOM 412 N ALA A 31 7.047 4.697 4.605 1.00 0.00 N ATOM 413 CA ALA A 31 6.289 3.858 5.524 1.00 0.00 C ATOM 414 C ALA A 31 5.904 2.535 4.869 1.00 0.00 C ATOM 415 O ALA A 31 5.552 2.496 3.690 1.00 0.00 O ATOM 416 CB ALA A 31 5.047 4.592 6.007 1.00 0.00 C ATOM 0 H ALA A 31 6.505 5.061 3.822 1.00 0.00 H new ATOM 0 HA ALA A 31 6.923 3.637 6.383 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.490 3.953 6.693 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.342 5.507 6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.418 4.843 5.153 1.00 0.00 H new ATOM 422 N ILE A 32 5.973 1.456 5.641 1.00 0.00 N ATOM 423 CA ILE A 32 5.631 0.133 5.135 1.00 0.00 C ATOM 424 C ILE A 32 4.131 -0.123 5.234 1.00 0.00 C ATOM 425 O ILE A 32 3.477 0.321 6.178 1.00 0.00 O ATOM 426 CB ILE A 32 6.380 -0.974 5.901 1.00 0.00 C ATOM 427 CG1 ILE A 32 7.891 -0.746 5.821 1.00 0.00 C ATOM 428 CG2 ILE A 32 6.015 -2.342 5.345 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.442 -0.835 4.415 1.00 0.00 C ATOM 0 H ILE A 32 6.263 1.472 6.619 1.00 0.00 H new ATOM 0 HA ILE A 32 5.933 0.108 4.088 1.00 0.00 H new ATOM 0 HB ILE A 32 6.081 -0.938 6.949 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.124 0.236 6.232 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.395 -1.482 6.447 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.552 -3.114 5.896 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.942 -2.502 5.448 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.289 -2.391 4.291 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.518 -0.663 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.240 -1.825 4.007 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.965 -0.081 3.789 1.00 0.00 H new ATOM 441 N ILE A 33 3.593 -0.842 4.254 1.00 0.00 N ATOM 442 CA ILE A 33 2.171 -1.159 4.233 1.00 0.00 C ATOM 443 C ILE A 33 1.940 -2.626 3.887 1.00 0.00 C ATOM 444 O ILE A 33 2.675 -3.210 3.091 1.00 0.00 O ATOM 445 CB ILE A 33 1.413 -0.279 3.220 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.594 1.201 3.563 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.063 -0.647 3.199 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.510 2.114 2.360 1.00 0.00 C ATOM 0 H ILE A 33 4.121 -1.215 3.465 1.00 0.00 H new ATOM 0 HA ILE A 33 1.788 -0.959 5.234 1.00 0.00 H new ATOM 0 HB ILE A 33 1.825 -0.456 2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.832 1.494 4.285 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.561 1.338 4.046 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.585 -0.017 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.173 -1.693 2.913 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.490 -0.495 4.190 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.647 3.148 2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.289 1.847 1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.533 2.006 1.889 1.00 0.00 H new ATOM 460 N ARG A 34 0.912 -3.215 4.490 1.00 0.00 N ATOM 461 CA ARG A 34 0.584 -4.615 4.245 1.00 0.00 C ATOM 462 C ARG A 34 -0.570 -4.737 3.254 1.00 0.00 C ATOM 463 O ARG A 34 -1.711 -4.396 3.570 1.00 0.00 O ATOM 464 CB ARG A 34 0.220 -5.312 5.557 1.00 0.00 C ATOM 465 CG ARG A 34 -0.237 -6.750 5.376 1.00 0.00 C ATOM 466 CD ARG A 34 -0.794 -7.325 6.669 1.00 0.00 C ATOM 467 NE ARG A 34 -1.916 -6.540 7.178 1.00 0.00 N ATOM 468 CZ ARG A 34 -2.369 -6.628 8.424 1.00 0.00 C ATOM 469 NH1 ARG A 34 -1.799 -7.461 9.283 1.00 0.00 N ATOM 470 NH2 ARG A 34 -3.395 -5.881 8.812 1.00 0.00 N ATOM 0 H ARG A 34 0.293 -2.745 5.151 1.00 0.00 H new ATOM 0 HA ARG A 34 1.461 -5.099 3.816 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.085 -5.295 6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.571 -4.748 6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.999 -6.795 4.598 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.601 -7.359 5.037 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.117 -8.352 6.499 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.005 -7.359 7.420 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.377 -5.889 6.542 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.010 -8.037 8.988 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.149 -7.526 10.239 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.836 -5.239 8.154 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.742 -5.949 9.769 1.00 0.00 H new ATOM 484 N ILE A 35 -0.266 -5.224 2.056 1.00 0.00 N ATOM 485 CA ILE A 35 -1.278 -5.391 1.021 1.00 0.00 C ATOM 486 C ILE A 35 -2.303 -6.447 1.419 1.00 0.00 C ATOM 487 O ILE A 35 -2.098 -7.642 1.199 1.00 0.00 O ATOM 488 CB ILE A 35 -0.644 -5.789 -0.326 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.305 -4.692 -0.812 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.726 -6.058 -1.361 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.379 -3.366 -1.058 1.00 0.00 C ATOM 0 H ILE A 35 0.673 -5.510 1.778 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.777 -4.428 0.909 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.069 -6.704 -0.184 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.095 -4.553 -0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.785 -5.020 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.263 -6.338 -2.307 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.366 -6.870 -1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.326 -5.159 -1.503 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.355 -2.636 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.150 -3.490 -1.819 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.835 -3.015 -0.133 1.00 0.00 H new ATOM 503 N LEU A 36 -3.408 -5.999 2.005 1.00 0.00 N ATOM 504 CA LEU A 36 -4.468 -6.905 2.433 1.00 0.00 C ATOM 505 C LEU A 36 -5.272 -7.407 1.237 1.00 0.00 C ATOM 506 O LEU A 36 -5.472 -8.609 1.072 1.00 0.00 O ATOM 507 CB LEU A 36 -5.395 -6.203 3.427 1.00 0.00 C ATOM 508 CG LEU A 36 -4.821 -5.956 4.822 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.711 -5.004 5.605 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.654 -7.270 5.570 1.00 0.00 C ATOM 0 H LEU A 36 -3.593 -5.014 2.195 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.004 -7.762 2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.690 -5.243 3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.302 -6.798 3.530 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.839 -5.495 4.713 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.286 -4.840 6.595 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.779 -4.053 5.077 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.707 -5.436 5.704 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.244 -7.075 6.561 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.623 -7.759 5.668 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.974 -7.919 5.018 1.00 0.00 H new ATOM 522 N ASN A 37 -5.727 -6.476 0.405 1.00 0.00 N ATOM 523 CA ASN A 37 -6.507 -6.824 -0.777 1.00 0.00 C ATOM 524 C ASN A 37 -6.145 -5.923 -1.953 1.00 0.00 C ATOM 525 O ASN A 37 -6.376 -4.714 -1.918 1.00 0.00 O ATOM 526 CB ASN A 37 -8.004 -6.713 -0.477 1.00 0.00 C ATOM 527 CG ASN A 37 -8.832 -7.683 -1.297 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.479 -8.014 -2.430 1.00 0.00 O ATOM 529 ND2 ASN A 37 -9.939 -8.144 -0.728 1.00 0.00 N ATOM 0 H ASN A 37 -5.569 -5.476 0.527 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.272 -7.854 -1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.174 -6.901 0.583 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.337 -5.695 -0.678 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.536 -8.800 -1.232 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.192 -7.842 0.213 1.00 0.00 H new ATOM 647 N PHE A 46 -6.363 1.333 -7.024 1.00 0.00 N ATOM 648 CA PHE A 46 -6.067 1.527 -5.610 1.00 0.00 C ATOM 649 C PHE A 46 -6.101 0.199 -4.859 1.00 0.00 C ATOM 650 O PHE A 46 -6.919 -0.672 -5.155 1.00 0.00 O ATOM 651 CB PHE A 46 -7.066 2.504 -4.987 1.00 0.00 C ATOM 652 CG PHE A 46 -6.885 3.922 -5.448 1.00 0.00 C ATOM 653 CD1 PHE A 46 -6.873 4.229 -6.799 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.727 4.948 -4.530 1.00 0.00 C ATOM 655 CE1 PHE A 46 -6.705 5.533 -7.226 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.559 6.254 -4.951 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.549 6.547 -6.301 1.00 0.00 C ATOM 0 HA PHE A 46 -5.063 1.944 -5.529 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.078 2.179 -5.227 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.969 2.468 -3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.996 3.441 -7.527 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.735 4.725 -3.473 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.696 5.759 -8.282 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.436 7.044 -4.225 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.419 7.567 -6.632 1.00 0.00 H new ATOM 667 N TRP A 47 -5.208 0.053 -3.887 1.00 0.00 N ATOM 668 CA TRP A 47 -5.136 -1.169 -3.094 1.00 0.00 C ATOM 669 C TRP A 47 -5.543 -0.905 -1.649 1.00 0.00 C ATOM 670 O TRP A 47 -5.625 0.245 -1.219 1.00 0.00 O ATOM 671 CB TRP A 47 -3.721 -1.749 -3.141 1.00 0.00 C ATOM 672 CG TRP A 47 -3.365 -2.339 -4.472 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.227 -2.853 -5.398 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.051 -2.477 -5.024 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.528 -3.302 -6.492 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.192 -3.083 -6.288 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.770 -2.147 -4.574 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.100 -3.365 -7.104 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.313 -2.428 -5.385 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.143 -3.031 -6.638 1.00 0.00 C ATOM 0 H TRP A 47 -4.524 0.765 -3.629 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.832 -1.891 -3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.006 -0.964 -2.897 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.625 -2.517 -2.374 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.300 -2.900 -5.287 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.938 -3.730 -7.322 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.629 -1.681 -3.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.229 -3.831 -8.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.308 -2.178 -5.047 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.010 -3.236 -7.248 1.00 0.00 H new ATOM 691 N GLU A 48 -5.796 -1.976 -0.904 1.00 0.00 N ATOM 692 CA GLU A 48 -6.194 -1.858 0.494 1.00 0.00 C ATOM 693 C GLU A 48 -5.160 -2.503 1.411 1.00 0.00 C ATOM 694 O GLU A 48 -4.867 -3.692 1.295 1.00 0.00 O ATOM 695 CB GLU A 48 -7.563 -2.506 0.714 1.00 0.00 C ATOM 696 CG GLU A 48 -8.197 -2.151 2.048 1.00 0.00 C ATOM 697 CD GLU A 48 -9.629 -2.639 2.161 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.354 -2.594 1.145 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.024 -3.065 3.266 1.00 0.00 O ATOM 0 H GLU A 48 -5.733 -2.935 -1.245 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.259 -0.798 0.738 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.233 -2.201 -0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.458 -3.589 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.605 -2.584 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.174 -1.069 2.181 1.00 0.00 H new ATOM 706 N GLY A 49 -4.609 -1.708 2.324 1.00 0.00 N ATOM 707 CA GLY A 49 -3.613 -2.218 3.248 1.00 0.00 C ATOM 708 C GLY A 49 -3.680 -1.544 4.604 1.00 0.00 C ATOM 709 O GLY A 49 -4.255 -0.464 4.738 1.00 0.00 O ATOM 0 H GLY A 49 -4.835 -0.720 2.440 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.753 -3.292 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.620 -2.074 2.823 1.00 0.00 H new ATOM 713 N GLU A 50 -3.092 -2.182 5.611 1.00 0.00 N ATOM 714 CA GLU A 50 -3.091 -1.637 6.963 1.00 0.00 C ATOM 715 C GLU A 50 -1.726 -1.049 7.311 1.00 0.00 C ATOM 716 O GLU A 50 -0.690 -1.659 7.047 1.00 0.00 O ATOM 717 CB GLU A 50 -3.464 -2.722 7.975 1.00 0.00 C ATOM 718 CG GLU A 50 -3.785 -2.181 9.358 1.00 0.00 C ATOM 719 CD GLU A 50 -4.238 -3.264 10.318 1.00 0.00 C ATOM 720 OE1 GLU A 50 -5.240 -3.944 10.016 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.589 -3.431 11.372 1.00 0.00 O ATOM 0 H GLU A 50 -2.611 -3.076 5.516 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.833 -0.840 7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.326 -3.274 7.601 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.640 -3.432 8.054 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.903 -1.687 9.764 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.565 -1.424 9.276 1.00 0.00 H new ATOM 793 N ILE A 55 -6.451 1.060 8.559 1.00 0.00 N ATOM 794 CA ILE A 55 -6.936 0.509 7.300 1.00 0.00 C ATOM 795 C ILE A 55 -7.477 1.608 6.391 1.00 0.00 C ATOM 796 O ILE A 55 -8.321 2.405 6.798 1.00 0.00 O ATOM 797 CB ILE A 55 -8.040 -0.540 7.532 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.510 -1.687 8.394 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.559 -1.065 6.202 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.589 -2.637 8.865 1.00 0.00 C ATOM 0 HA ILE A 55 -6.085 0.028 6.818 1.00 0.00 H new ATOM 0 HB ILE A 55 -8.867 -0.066 8.060 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.768 -2.246 7.824 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -6.998 -1.272 9.262 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.338 -1.805 6.382 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.970 -0.240 5.620 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.741 -1.527 5.649 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.141 -3.425 9.471 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.319 -2.091 9.462 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.085 -3.081 8.002 1.00 0.00 H new ATOM 812 N GLY A 56 -6.985 1.642 5.156 1.00 0.00 N ATOM 813 CA GLY A 56 -7.432 2.646 4.208 1.00 0.00 C ATOM 814 C GLY A 56 -7.189 2.233 2.770 1.00 0.00 C ATOM 815 O GLY A 56 -7.120 1.044 2.460 1.00 0.00 O ATOM 0 H GLY A 56 -6.286 0.993 4.796 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.496 2.832 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -6.914 3.584 4.406 1.00 0.00 H new ATOM 819 N VAL A 57 -7.059 3.219 1.887 1.00 0.00 N ATOM 820 CA VAL A 57 -6.823 2.952 0.473 1.00 0.00 C ATOM 821 C VAL A 57 -5.773 3.900 -0.097 1.00 0.00 C ATOM 822 O VAL A 57 -5.670 5.053 0.322 1.00 0.00 O ATOM 823 CB VAL A 57 -8.119 3.086 -0.348 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.150 2.067 0.112 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.672 4.499 -0.244 1.00 0.00 C ATOM 0 H VAL A 57 -7.113 4.209 2.126 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.461 1.926 0.401 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.888 2.887 -1.394 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.059 2.177 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.751 1.061 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.380 2.232 1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.588 4.575 -0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.889 4.729 0.799 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.936 5.207 -0.626 1.00 0.00 H new ATOM 835 N PHE A 58 -4.997 3.407 -1.056 1.00 0.00 N ATOM 836 CA PHE A 58 -3.954 4.210 -1.684 1.00 0.00 C ATOM 837 C PHE A 58 -3.943 4.000 -3.196 1.00 0.00 C ATOM 838 O PHE A 58 -4.420 2.989 -3.711 1.00 0.00 O ATOM 839 CB PHE A 58 -2.586 3.855 -1.099 1.00 0.00 C ATOM 840 CG PHE A 58 -2.397 2.383 -0.865 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.202 1.702 0.034 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.415 1.681 -1.544 1.00 0.00 C ATOM 843 CE1 PHE A 58 -3.030 0.348 0.251 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.238 0.327 -1.331 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.047 -0.341 -0.433 1.00 0.00 C ATOM 0 H PHE A 58 -5.070 2.455 -1.415 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.167 5.260 -1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.808 4.210 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.455 4.384 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.972 2.235 0.571 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.780 2.198 -2.248 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.664 -0.171 0.955 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.468 -0.208 -1.866 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.912 -1.399 -0.266 1.00 0.00 H new ATOM 855 N PRO A 59 -3.386 4.979 -3.924 1.00 0.00 N ATOM 856 CA PRO A 59 -3.299 4.927 -5.386 1.00 0.00 C ATOM 857 C PRO A 59 -2.311 3.871 -5.871 1.00 0.00 C ATOM 858 O PRO A 59 -2.081 3.727 -7.071 1.00 0.00 O ATOM 859 CB PRO A 59 -2.812 6.328 -5.763 1.00 0.00 C ATOM 860 CG PRO A 59 -2.087 6.814 -4.556 1.00 0.00 C ATOM 861 CD PRO A 59 -2.798 6.213 -3.376 1.00 0.00 C ATOM 0 HA PRO A 59 -4.251 4.655 -5.841 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.157 6.298 -6.633 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.646 6.983 -6.014 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.041 6.507 -4.579 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.099 7.903 -4.506 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.110 6.001 -2.558 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.563 6.883 -2.984 1.00 0.00 H new ATOM 869 N SER A 60 -1.730 3.135 -4.929 1.00 0.00 N ATOM 870 CA SER A 60 -0.764 2.094 -5.260 1.00 0.00 C ATOM 871 C SER A 60 0.223 2.584 -6.314 1.00 0.00 C ATOM 872 O SER A 60 0.615 1.837 -7.210 1.00 0.00 O ATOM 873 CB SER A 60 -1.484 0.841 -5.763 1.00 0.00 C ATOM 874 OG SER A 60 -2.514 0.452 -4.870 1.00 0.00 O ATOM 0 H SER A 60 -1.911 3.240 -3.931 1.00 0.00 H new ATOM 0 HA SER A 60 -0.209 1.847 -4.355 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.906 1.032 -6.750 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.768 0.027 -5.875 1.00 0.00 H new ATOM 0 HG SER A 60 -2.768 -0.477 -5.049 1.00 0.00 H new ATOM 880 N VAL A 61 0.622 3.847 -6.201 1.00 0.00 N ATOM 881 CA VAL A 61 1.564 4.439 -7.143 1.00 0.00 C ATOM 882 C VAL A 61 2.698 5.149 -6.413 1.00 0.00 C ATOM 883 O VAL A 61 3.824 5.216 -6.908 1.00 0.00 O ATOM 884 CB VAL A 61 0.865 5.442 -8.080 1.00 0.00 C ATOM 885 CG1 VAL A 61 -0.110 4.723 -9.000 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.155 6.519 -7.274 1.00 0.00 C ATOM 0 H VAL A 61 0.307 4.480 -5.466 1.00 0.00 H new ATOM 0 HA VAL A 61 1.973 3.622 -7.737 1.00 0.00 H new ATOM 0 HB VAL A 61 1.623 5.924 -8.698 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.594 5.448 -9.655 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.430 3.993 -9.603 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.865 4.212 -8.402 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.333 7.219 -7.952 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.593 6.057 -6.629 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.881 7.054 -6.662 1.00 0.00 H new ATOM 896 N LEU A 62 2.395 5.678 -5.232 1.00 0.00 N ATOM 897 CA LEU A 62 3.390 6.383 -4.432 1.00 0.00 C ATOM 898 C LEU A 62 4.145 5.416 -3.525 1.00 0.00 C ATOM 899 O LEU A 62 4.740 5.821 -2.527 1.00 0.00 O ATOM 900 CB LEU A 62 2.719 7.470 -3.591 1.00 0.00 C ATOM 901 CG LEU A 62 2.015 8.582 -4.369 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.211 9.466 -3.428 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.025 9.410 -5.149 1.00 0.00 C ATOM 0 H LEU A 62 1.469 5.632 -4.808 1.00 0.00 H new ATOM 0 HA LEU A 62 4.105 6.847 -5.112 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.989 6.995 -2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.475 7.925 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 62 1.327 8.122 -5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.717 10.252 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.461 8.864 -2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.878 9.917 -2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.505 10.196 -5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.738 9.859 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.556 8.768 -5.852 1.00 0.00 H new ATOM 915 N VAL A 63 4.117 4.135 -3.881 1.00 0.00 N ATOM 916 CA VAL A 63 4.801 3.110 -3.102 1.00 0.00 C ATOM 917 C VAL A 63 5.684 2.242 -3.991 1.00 0.00 C ATOM 918 O VAL A 63 5.415 2.080 -5.181 1.00 0.00 O ATOM 919 CB VAL A 63 3.798 2.209 -2.357 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.910 3.040 -1.444 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.962 1.412 -3.346 1.00 0.00 C ATOM 0 H VAL A 63 3.628 3.783 -4.704 1.00 0.00 H new ATOM 0 HA VAL A 63 5.423 3.629 -2.373 1.00 0.00 H new ATOM 0 HB VAL A 63 4.357 1.506 -1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.208 2.387 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.527 3.562 -0.713 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.358 3.768 -2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.259 0.781 -2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.411 2.096 -3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.616 0.787 -3.954 1.00 0.00 H new ATOM 931 N GLU A 64 6.740 1.686 -3.405 1.00 0.00 N ATOM 932 CA GLU A 64 7.663 0.834 -4.145 1.00 0.00 C ATOM 933 C GLU A 64 7.731 -0.560 -3.527 1.00 0.00 C ATOM 934 O GLU A 64 7.828 -0.706 -2.309 1.00 0.00 O ATOM 935 CB GLU A 64 9.059 1.460 -4.173 1.00 0.00 C ATOM 936 CG GLU A 64 10.128 0.539 -4.736 1.00 0.00 C ATOM 937 CD GLU A 64 10.008 0.354 -6.236 1.00 0.00 C ATOM 938 OE1 GLU A 64 9.007 -0.244 -6.683 1.00 0.00 O ATOM 939 OE2 GLU A 64 10.916 0.809 -6.964 1.00 0.00 O ATOM 0 H GLU A 64 6.977 1.810 -2.421 1.00 0.00 H new ATOM 0 HA GLU A 64 7.293 0.742 -5.166 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.027 2.372 -4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.338 1.750 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.112 0.945 -4.501 1.00 0.00 H new ATOM 0 HG3 GLU A 64 10.059 -0.433 -4.247 1.00 0.00 H new ATOM 946 N GLU A 65 7.679 -1.581 -4.377 1.00 0.00 N ATOM 947 CA GLU A 65 7.733 -2.963 -3.915 1.00 0.00 C ATOM 948 C GLU A 65 9.024 -3.229 -3.147 1.00 0.00 C ATOM 949 O GLU A 65 10.093 -2.742 -3.518 1.00 0.00 O ATOM 950 CB GLU A 65 7.624 -3.925 -5.100 1.00 0.00 C ATOM 951 CG GLU A 65 6.210 -4.071 -5.637 1.00 0.00 C ATOM 952 CD GLU A 65 6.169 -4.744 -6.995 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.903 -4.297 -7.902 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.403 -5.718 -7.151 1.00 0.00 O ATOM 0 H GLU A 65 7.600 -1.477 -5.389 1.00 0.00 H new ATOM 0 HA GLU A 65 6.890 -3.128 -3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.274 -3.575 -5.902 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.991 -4.905 -4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.615 -4.650 -4.931 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.749 -3.086 -5.710 1.00 0.00 H new ATOM 961 N LEU A 66 8.918 -4.005 -2.074 1.00 0.00 N ATOM 962 CA LEU A 66 10.077 -4.337 -1.251 1.00 0.00 C ATOM 963 C LEU A 66 10.726 -5.634 -1.723 1.00 0.00 C ATOM 964 O LEU A 66 10.047 -6.640 -1.931 1.00 0.00 O ATOM 965 CB LEU A 66 9.665 -4.464 0.216 1.00 0.00 C ATOM 966 CG LEU A 66 9.289 -3.161 0.923 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.622 -3.451 2.258 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.519 -2.286 1.118 1.00 0.00 C ATOM 0 H LEU A 66 8.042 -4.416 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 66 10.805 -3.532 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.816 -5.145 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.485 -4.928 0.764 1.00 0.00 H new ATOM 0 HG LEU A 66 8.579 -2.621 0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.362 -2.512 2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.718 -4.037 2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.308 -4.012 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.233 -1.363 1.622 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.252 -2.819 1.724 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.954 -2.049 0.147 1.00 0.00 H new