USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 368 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 TYR OH : rot 180:sc= 0.48 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.486 K(o=0.97,f=0.43) USER MOD Set 2.1: A 13 CYS SG : rot 65:sc= -0.816 USER MOD Set 2.2: A 31 ASN : amide:sc= -0.754 K(o=-1.6,f=-3.5) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.0111 F(o=-1,f=-0.011) USER MOD Single : A 38 TYR OH : rot 180:sc= -0.228 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -8.386 -0.685 6.501 1.00 0.00 N ATOM 163 CA LEU A 11 -7.436 -1.603 5.893 1.00 0.00 C ATOM 164 C LEU A 11 -7.223 -2.841 6.754 1.00 0.00 C ATOM 165 O LEU A 11 -6.610 -2.774 7.821 1.00 0.00 O ATOM 166 CB LEU A 11 -6.109 -0.881 5.663 1.00 0.00 C ATOM 167 CG LEU A 11 -6.203 0.356 4.768 1.00 0.00 C ATOM 168 CD1 LEU A 11 -4.889 1.118 4.772 1.00 0.00 C ATOM 169 CD2 LEU A 11 -6.582 -0.043 3.347 1.00 0.00 C ATOM 0 HA LEU A 11 -7.843 -1.936 4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.700 -0.584 6.629 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.402 -1.581 5.219 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.981 1.009 5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.975 1.995 4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.655 1.434 5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.093 0.473 4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.645 0.849 2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.825 -0.716 2.944 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.548 -0.548 3.356 1.00 0.00 H new ATOM 181 N ALA A 12 -7.727 -3.970 6.278 1.00 0.00 N ATOM 182 CA ALA A 12 -7.573 -5.238 6.974 1.00 0.00 C ATOM 183 C ALA A 12 -6.949 -6.272 6.048 1.00 0.00 C ATOM 184 O ALA A 12 -7.171 -6.248 4.838 1.00 0.00 O ATOM 185 CB ALA A 12 -8.915 -5.726 7.496 1.00 0.00 C ATOM 0 H ALA A 12 -8.250 -4.033 5.405 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.910 -5.090 7.826 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.780 -6.676 8.014 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.326 -4.991 8.188 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.602 -5.862 6.661 1.00 0.00 H new ATOM 191 N CYS A 13 -6.166 -7.171 6.619 1.00 0.00 N ATOM 192 CA CYS A 13 -5.475 -8.189 5.842 1.00 0.00 C ATOM 193 C CYS A 13 -6.429 -9.306 5.420 1.00 0.00 C ATOM 194 O CYS A 13 -7.332 -9.669 6.167 1.00 0.00 O ATOM 195 CB CYS A 13 -4.338 -8.784 6.667 1.00 0.00 C ATOM 196 SG CYS A 13 -3.306 -7.557 7.493 1.00 0.00 S ATOM 0 H CYS A 13 -5.992 -7.218 7.623 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.077 -7.715 4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.760 -9.453 7.417 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.710 -9.392 6.015 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.015 -6.917 8.375 1.00 0.00 H new ATOM 202 N PRO A 14 -6.247 -9.863 4.215 1.00 0.00 N ATOM 203 CA PRO A 14 -7.032 -11.011 3.748 1.00 0.00 C ATOM 204 C PRO A 14 -6.688 -12.284 4.523 1.00 0.00 C ATOM 205 O PRO A 14 -7.492 -13.209 4.616 1.00 0.00 O ATOM 206 CB PRO A 14 -6.633 -11.160 2.273 1.00 0.00 C ATOM 207 CG PRO A 14 -5.920 -9.897 1.921 1.00 0.00 C ATOM 208 CD PRO A 14 -5.299 -9.403 3.194 1.00 0.00 C ATOM 0 HA PRO A 14 -8.102 -10.857 3.890 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.989 -12.027 2.127 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.510 -11.304 1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.160 -10.077 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.611 -9.160 1.513 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.304 -9.821 3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.194 -8.318 3.199 1.00 0.00 H new ATOM 216 N LYS A 15 -5.481 -12.309 5.081 1.00 0.00 N ATOM 217 CA LYS A 15 -4.997 -13.462 5.836 1.00 0.00 C ATOM 218 C LYS A 15 -5.303 -13.313 7.325 1.00 0.00 C ATOM 219 O LYS A 15 -6.110 -14.052 7.887 1.00 0.00 O ATOM 220 CB LYS A 15 -3.481 -13.613 5.655 1.00 0.00 C ATOM 221 CG LYS A 15 -3.036 -13.800 4.213 1.00 0.00 C ATOM 222 CD LYS A 15 -3.319 -15.208 3.708 1.00 0.00 C ATOM 223 CE LYS A 15 -2.544 -16.257 4.495 1.00 0.00 C ATOM 224 NZ LYS A 15 -2.568 -17.583 3.826 1.00 0.00 N ATOM 0 H LYS A 15 -4.815 -11.538 5.024 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.509 -14.346 5.455 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.989 -12.730 6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.141 -14.467 6.241 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.549 -13.077 3.578 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.969 -13.594 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.387 -15.413 3.782 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.054 -15.276 2.653 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.511 -15.930 4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.969 -16.347 5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.029 -18.268 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.552 -17.907 3.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.140 -17.503 2.882 1.00 0.00 H new ATOM 238 N ASP A 16 -4.653 -12.337 7.949 1.00 0.00 N ATOM 239 CA ASP A 16 -4.707 -12.163 9.401 1.00 0.00 C ATOM 240 C ASP A 16 -5.879 -11.273 9.809 1.00 0.00 C ATOM 241 O ASP A 16 -6.333 -11.307 10.952 1.00 0.00 O ATOM 242 CB ASP A 16 -3.384 -11.550 9.877 1.00 0.00 C ATOM 243 CG ASP A 16 -3.252 -11.475 11.385 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.650 -10.450 11.967 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.717 -12.431 11.984 1.00 0.00 O ATOM 0 H ASP A 16 -4.076 -11.646 7.469 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.856 -13.136 9.868 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.558 -12.138 9.478 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.290 -10.546 9.463 1.00 0.00 H new ATOM 250 N LYS A 17 -6.371 -10.490 8.850 1.00 0.00 N ATOM 251 CA LYS A 17 -7.429 -9.503 9.086 1.00 0.00 C ATOM 252 C LYS A 17 -7.003 -8.438 10.091 1.00 0.00 C ATOM 253 O LYS A 17 -7.836 -7.720 10.646 1.00 0.00 O ATOM 254 CB LYS A 17 -8.736 -10.169 9.530 1.00 0.00 C ATOM 255 CG LYS A 17 -9.400 -10.968 8.423 1.00 0.00 C ATOM 256 CD LYS A 17 -10.891 -11.113 8.665 1.00 0.00 C ATOM 257 CE LYS A 17 -11.596 -11.707 7.457 1.00 0.00 C ATOM 258 NZ LYS A 17 -13.069 -11.541 7.545 1.00 0.00 N ATOM 0 H LYS A 17 -6.047 -10.521 7.883 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.609 -9.007 8.132 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.533 -10.828 10.375 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.427 -9.403 9.882 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.231 -10.476 7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.942 -11.955 8.359 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.059 -11.748 9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.320 -10.138 8.895 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.229 -11.228 6.549 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.353 -12.767 7.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.516 -11.958 6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.422 -12.020 8.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.302 -10.529 7.595 1.00 0.00 H new ATOM 272 N GLY A 18 -5.702 -8.321 10.304 1.00 0.00 N ATOM 273 CA GLY A 18 -5.185 -7.275 11.156 1.00 0.00 C ATOM 274 C GLY A 18 -5.100 -5.950 10.426 1.00 0.00 C ATOM 275 O GLY A 18 -5.159 -5.920 9.192 1.00 0.00 O ATOM 0 H GLY A 18 -4.994 -8.934 9.900 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.826 -7.168 12.031 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.196 -7.556 11.518 1.00 0.00 H new ATOM 279 N PRO A 19 -4.971 -4.838 11.162 1.00 0.00 N ATOM 280 CA PRO A 19 -4.867 -3.504 10.571 1.00 0.00 C ATOM 281 C PRO A 19 -3.596 -3.344 9.746 1.00 0.00 C ATOM 282 O PRO A 19 -2.487 -3.568 10.236 1.00 0.00 O ATOM 283 CB PRO A 19 -4.842 -2.560 11.781 1.00 0.00 C ATOM 284 CG PRO A 19 -5.329 -3.376 12.928 1.00 0.00 C ATOM 285 CD PRO A 19 -4.919 -4.789 12.631 1.00 0.00 C ATOM 0 HA PRO A 19 -5.689 -3.302 9.884 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.836 -2.184 11.965 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -5.481 -1.693 11.616 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.893 -3.032 13.866 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.411 -3.297 13.032 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.920 -5.009 13.008 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.597 -5.511 13.085 1.00 0.00 H new ATOM 293 N LEU A 20 -3.764 -2.972 8.490 1.00 0.00 N ATOM 294 CA LEU A 20 -2.632 -2.760 7.600 1.00 0.00 C ATOM 295 C LEU A 20 -1.962 -1.427 7.891 1.00 0.00 C ATOM 296 O LEU A 20 -2.636 -0.417 8.099 1.00 0.00 O ATOM 297 CB LEU A 20 -3.082 -2.805 6.139 1.00 0.00 C ATOM 298 CG LEU A 20 -3.469 -4.190 5.618 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.178 -4.075 4.279 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.233 -5.066 5.482 1.00 0.00 C ATOM 0 H LEU A 20 -4.675 -2.810 8.060 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.912 -3.560 7.774 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.935 -2.138 6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.279 -2.412 5.516 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.150 -4.651 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.446 -5.070 3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.081 -3.476 4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.516 -3.597 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.523 -6.049 5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.535 -4.605 4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.754 -5.173 6.455 1.00 0.00 H new ATOM 312 N ARG A 21 -0.637 -1.429 7.919 1.00 0.00 N ATOM 313 CA ARG A 21 0.114 -0.200 8.105 1.00 0.00 C ATOM 314 C ARG A 21 0.396 0.425 6.746 1.00 0.00 C ATOM 315 O ARG A 21 1.000 -0.205 5.877 1.00 0.00 O ATOM 316 CB ARG A 21 1.419 -0.463 8.868 1.00 0.00 C ATOM 317 CG ARG A 21 2.157 0.810 9.247 1.00 0.00 C ATOM 318 CD ARG A 21 3.354 0.526 10.138 1.00 0.00 C ATOM 319 NE ARG A 21 3.991 1.765 10.583 1.00 0.00 N ATOM 320 CZ ARG A 21 4.900 1.842 11.554 1.00 0.00 C ATOM 321 NH1 ARG A 21 5.320 0.753 12.184 1.00 0.00 N ATOM 322 NH2 ARG A 21 5.388 3.025 11.897 1.00 0.00 N ATOM 0 H ARG A 21 -0.063 -2.266 7.816 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.478 0.493 8.703 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.196 -1.029 9.772 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.072 -1.085 8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.490 1.320 8.343 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.474 1.486 9.761 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.036 -0.053 11.005 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.077 -0.083 9.596 1.00 0.00 H new ATOM 0 HE ARG A 21 3.720 2.631 10.117 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.946 -0.161 11.927 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.017 0.829 12.925 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.067 3.867 11.419 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.084 3.094 12.639 1.00 0.00 H new ATOM 336 N TYR A 22 -0.076 1.646 6.559 1.00 0.00 N ATOM 337 CA TYR A 22 0.056 2.327 5.281 1.00 0.00 C ATOM 338 C TYR A 22 1.385 3.067 5.191 1.00 0.00 C ATOM 339 O TYR A 22 1.746 3.828 6.088 1.00 0.00 O ATOM 340 CB TYR A 22 -1.107 3.306 5.078 1.00 0.00 C ATOM 341 CG TYR A 22 -1.028 4.090 3.785 1.00 0.00 C ATOM 342 CD1 TYR A 22 -1.369 3.505 2.571 1.00 0.00 C ATOM 343 CD2 TYR A 22 -0.608 5.415 3.777 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.294 4.218 1.391 1.00 0.00 C ATOM 345 CE2 TYR A 22 -0.532 6.132 2.599 1.00 0.00 C ATOM 346 CZ TYR A 22 -0.874 5.529 1.408 1.00 0.00 C ATOM 347 OH TYR A 22 -0.802 6.239 0.232 1.00 0.00 O ATOM 0 H TYR A 22 -0.556 2.188 7.278 1.00 0.00 H new ATOM 0 HA TYR A 22 0.030 1.575 4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.045 2.751 5.098 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.132 4.004 5.914 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.698 2.476 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.337 5.892 4.707 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.564 3.748 0.457 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.206 7.161 2.611 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.489 7.149 0.418 1.00 0.00 H new ATOM 357 N LEU A 23 2.112 2.813 4.114 1.00 0.00 N ATOM 358 CA LEU A 23 3.332 3.548 3.815 1.00 0.00 C ATOM 359 C LEU A 23 3.060 4.589 2.733 1.00 0.00 C ATOM 360 O LEU A 23 2.700 4.249 1.601 1.00 0.00 O ATOM 361 CB LEU A 23 4.460 2.604 3.372 1.00 0.00 C ATOM 362 CG LEU A 23 5.138 1.798 4.490 1.00 0.00 C ATOM 363 CD1 LEU A 23 4.191 0.770 5.087 1.00 0.00 C ATOM 364 CD2 LEU A 23 6.387 1.116 3.961 1.00 0.00 C ATOM 0 H LEU A 23 1.876 2.097 3.427 1.00 0.00 H new ATOM 0 HA LEU A 23 3.657 4.051 4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.056 1.905 2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.222 3.194 2.862 1.00 0.00 H new ATOM 0 HG LEU A 23 5.418 2.494 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.703 0.218 5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.321 1.276 5.505 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.868 0.078 4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.859 0.548 4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.117 0.441 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.084 1.868 3.591 1.00 0.00 H new ATOM 376 N GLU A 24 3.227 5.853 3.096 1.00 0.00 N ATOM 377 CA GLU A 24 2.905 6.973 2.218 1.00 0.00 C ATOM 378 C GLU A 24 3.853 7.035 1.023 1.00 0.00 C ATOM 379 O GLU A 24 3.476 7.491 -0.053 1.00 0.00 O ATOM 380 CB GLU A 24 2.977 8.305 2.981 1.00 0.00 C ATOM 381 CG GLU A 24 2.527 8.235 4.435 1.00 0.00 C ATOM 382 CD GLU A 24 3.661 7.864 5.375 1.00 0.00 C ATOM 383 OE1 GLU A 24 3.933 6.659 5.549 1.00 0.00 O ATOM 384 OE2 GLU A 24 4.296 8.779 5.936 1.00 0.00 O ATOM 0 H GLU A 24 3.590 6.133 4.007 1.00 0.00 H new ATOM 0 HA GLU A 24 1.889 6.813 1.857 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.004 8.670 2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.362 9.039 2.460 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.114 9.199 4.731 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.726 7.502 4.530 1.00 0.00 H new ATOM 391 N SER A 25 5.082 6.575 1.219 1.00 0.00 N ATOM 392 CA SER A 25 6.114 6.676 0.195 1.00 0.00 C ATOM 393 C SER A 25 5.726 5.965 -1.106 1.00 0.00 C ATOM 394 O SER A 25 5.838 6.543 -2.189 1.00 0.00 O ATOM 395 CB SER A 25 7.433 6.117 0.732 1.00 0.00 C ATOM 396 OG SER A 25 7.893 6.882 1.838 1.00 0.00 O ATOM 0 H SER A 25 5.389 6.126 2.082 1.00 0.00 H new ATOM 0 HA SER A 25 6.231 7.733 -0.046 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.297 5.079 1.034 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.184 6.123 -0.058 1.00 0.00 H new ATOM 0 HG SER A 25 8.736 6.507 2.167 1.00 0.00 H new ATOM 402 N GLU A 26 5.252 4.728 -1.004 1.00 0.00 N ATOM 403 CA GLU A 26 5.021 3.906 -2.193 1.00 0.00 C ATOM 404 C GLU A 26 3.584 3.399 -2.284 1.00 0.00 C ATOM 405 O GLU A 26 3.279 2.568 -3.142 1.00 0.00 O ATOM 406 CB GLU A 26 5.973 2.710 -2.191 1.00 0.00 C ATOM 407 CG GLU A 26 7.414 3.062 -2.517 1.00 0.00 C ATOM 408 CD GLU A 26 7.600 3.441 -3.971 1.00 0.00 C ATOM 409 OE1 GLU A 26 7.765 2.528 -4.812 1.00 0.00 O ATOM 410 OE2 GLU A 26 7.578 4.646 -4.287 1.00 0.00 O ATOM 0 H GLU A 26 5.021 4.273 -0.121 1.00 0.00 H new ATOM 0 HA GLU A 26 5.206 4.541 -3.059 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.940 2.235 -1.211 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.618 1.976 -2.914 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.735 3.890 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.055 2.213 -2.281 1.00 0.00 H new ATOM 417 N GLN A 27 2.704 3.909 -1.423 1.00 0.00 N ATOM 418 CA GLN A 27 1.331 3.406 -1.337 1.00 0.00 C ATOM 419 C GLN A 27 1.343 1.915 -1.022 1.00 0.00 C ATOM 420 O GLN A 27 0.848 1.092 -1.798 1.00 0.00 O ATOM 421 CB GLN A 27 0.541 3.649 -2.634 1.00 0.00 C ATOM 422 CG GLN A 27 0.016 5.068 -2.810 1.00 0.00 C ATOM 423 CD GLN A 27 1.108 6.115 -2.797 1.00 0.00 C ATOM 424 OE1 GLN A 27 1.706 6.415 -3.828 1.00 0.00 O ATOM 425 NE2 GLN A 27 1.348 6.705 -1.637 1.00 0.00 N ATOM 0 H GLN A 27 2.915 4.669 -0.776 1.00 0.00 H new ATOM 0 HA GLN A 27 0.834 3.955 -0.537 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.181 3.406 -3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.302 2.959 -2.663 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.529 5.132 -3.752 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.696 5.286 -2.014 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.828 6.425 -0.805 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.053 7.440 -1.575 1.00 0.00 H new ATOM 434 N LEU A 28 1.907 1.573 0.122 1.00 0.00 N ATOM 435 CA LEU A 28 2.074 0.179 0.493 1.00 0.00 C ATOM 436 C LEU A 28 1.283 -0.143 1.746 1.00 0.00 C ATOM 437 O LEU A 28 1.236 0.650 2.686 1.00 0.00 O ATOM 438 CB LEU A 28 3.551 -0.143 0.741 1.00 0.00 C ATOM 439 CG LEU A 28 4.481 0.025 -0.461 1.00 0.00 C ATOM 440 CD1 LEU A 28 5.916 -0.277 -0.063 1.00 0.00 C ATOM 441 CD2 LEU A 28 4.047 -0.874 -1.606 1.00 0.00 C ATOM 0 H LEU A 28 2.257 2.240 0.810 1.00 0.00 H new ATOM 0 HA LEU A 28 1.704 -0.427 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.912 0.496 1.547 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.625 -1.172 1.092 1.00 0.00 H new ATOM 0 HG LEU A 28 4.423 1.060 -0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.567 -0.154 -0.928 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.227 0.408 0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.985 -1.303 0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.722 -0.739 -2.451 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.075 -1.914 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.032 -0.615 -1.907 1.00 0.00 H new ATOM 453 N LEU A 29 0.659 -1.304 1.745 1.00 0.00 N ATOM 454 CA LEU A 29 -0.050 -1.793 2.905 1.00 0.00 C ATOM 455 C LEU A 29 0.706 -2.980 3.475 1.00 0.00 C ATOM 456 O LEU A 29 0.731 -4.055 2.879 1.00 0.00 O ATOM 457 CB LEU A 29 -1.470 -2.215 2.521 1.00 0.00 C ATOM 458 CG LEU A 29 -2.273 -1.162 1.756 1.00 0.00 C ATOM 459 CD1 LEU A 29 -3.649 -1.701 1.397 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.404 0.113 2.574 1.00 0.00 C ATOM 0 H LEU A 29 0.630 -1.932 0.941 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.117 -1.002 3.652 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.413 -3.118 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.014 -2.476 3.429 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.738 -0.927 0.836 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.208 -0.939 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.541 -2.587 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.186 -1.963 2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.979 0.849 2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.915 -0.107 3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.412 0.512 2.787 1.00 0.00 H new ATOM 472 N VAL A 30 1.328 -2.783 4.618 1.00 0.00 N ATOM 473 CA VAL A 30 2.150 -3.817 5.215 1.00 0.00 C ATOM 474 C VAL A 30 1.534 -4.304 6.514 1.00 0.00 C ATOM 475 O VAL A 30 1.243 -3.509 7.412 1.00 0.00 O ATOM 476 CB VAL A 30 3.585 -3.313 5.486 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.439 -4.413 6.105 1.00 0.00 C ATOM 478 CG2 VAL A 30 4.222 -2.796 4.204 1.00 0.00 C ATOM 0 H VAL A 30 1.281 -1.916 5.154 1.00 0.00 H new ATOM 0 HA VAL A 30 2.201 -4.642 4.504 1.00 0.00 H new ATOM 0 HB VAL A 30 3.527 -2.489 6.197 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.445 -4.034 6.287 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.995 -4.731 7.048 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.489 -5.262 5.423 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.232 -2.445 4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.263 -3.599 3.468 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.627 -1.972 3.809 1.00 0.00 H new ATOM 488 N ASN A 31 1.317 -5.603 6.607 1.00 0.00 N ATOM 489 CA ASN A 31 0.856 -6.193 7.846 1.00 0.00 C ATOM 490 C ASN A 31 2.052 -6.458 8.741 1.00 0.00 C ATOM 491 O ASN A 31 2.912 -7.279 8.422 1.00 0.00 O ATOM 492 CB ASN A 31 0.086 -7.489 7.593 1.00 0.00 C ATOM 493 CG ASN A 31 -0.389 -8.135 8.884 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.574 -7.463 9.897 1.00 0.00 O ATOM 495 ND2 ASN A 31 -0.595 -9.442 8.862 1.00 0.00 N ATOM 0 H ASN A 31 1.452 -6.265 5.843 1.00 0.00 H new ATOM 0 HA ASN A 31 0.174 -5.497 8.334 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.773 -7.281 6.955 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.723 -8.188 7.051 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.917 -9.922 9.703 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.432 -9.970 8.004 1.00 0.00 H new ATOM 502 N GLU A 32 2.087 -5.772 9.868 1.00 0.00 N ATOM 503 CA GLU A 32 3.233 -5.800 10.757 1.00 0.00 C ATOM 504 C GLU A 32 3.260 -7.106 11.551 1.00 0.00 C ATOM 505 O GLU A 32 4.254 -7.441 12.194 1.00 0.00 O ATOM 506 CB GLU A 32 3.168 -4.581 11.681 1.00 0.00 C ATOM 507 CG GLU A 32 4.499 -4.195 12.299 1.00 0.00 C ATOM 508 CD GLU A 32 4.511 -2.756 12.770 1.00 0.00 C ATOM 509 OE1 GLU A 32 4.088 -2.492 13.915 1.00 0.00 O ATOM 510 OE2 GLU A 32 4.937 -1.875 11.988 1.00 0.00 O ATOM 0 H GLU A 32 1.322 -5.180 10.193 1.00 0.00 H new ATOM 0 HA GLU A 32 4.156 -5.756 10.179 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.783 -3.732 11.117 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.454 -4.783 12.480 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.712 -4.854 13.141 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.294 -4.344 11.569 1.00 0.00 H new ATOM 517 N ARG A 33 2.163 -7.850 11.478 1.00 0.00 N ATOM 518 CA ARG A 33 2.058 -9.131 12.164 1.00 0.00 C ATOM 519 C ARG A 33 2.690 -10.255 11.338 1.00 0.00 C ATOM 520 O ARG A 33 3.335 -11.151 11.883 1.00 0.00 O ATOM 521 CB ARG A 33 0.589 -9.464 12.444 1.00 0.00 C ATOM 522 CG ARG A 33 -0.138 -8.425 13.286 1.00 0.00 C ATOM 523 CD ARG A 33 -1.615 -8.764 13.425 1.00 0.00 C ATOM 524 NE ARG A 33 -2.346 -7.798 14.246 1.00 0.00 N ATOM 525 CZ ARG A 33 -3.659 -7.869 14.483 1.00 0.00 C ATOM 526 NH1 ARG A 33 -4.395 -8.819 13.909 1.00 0.00 N ATOM 527 NH2 ARG A 33 -4.244 -6.961 15.258 1.00 0.00 N ATOM 0 H ARG A 33 1.332 -7.587 10.949 1.00 0.00 H new ATOM 0 HA ARG A 33 2.598 -9.049 13.107 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.066 -9.576 11.494 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.537 -10.427 12.952 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.319 -8.369 14.274 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.029 -7.442 12.828 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.067 -8.807 12.434 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.715 -9.756 13.865 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.823 -7.027 14.661 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.957 -9.497 13.285 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.397 -8.869 14.093 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.691 -6.211 15.671 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.246 -7.015 15.439 1.00 0.00 H new ATOM 541 N LEU A 34 2.503 -10.205 10.019 1.00 0.00 N ATOM 542 CA LEU A 34 2.975 -11.280 9.141 1.00 0.00 C ATOM 543 C LEU A 34 4.187 -10.863 8.312 1.00 0.00 C ATOM 544 O LEU A 34 4.865 -11.715 7.737 1.00 0.00 O ATOM 545 CB LEU A 34 1.853 -11.741 8.210 1.00 0.00 C ATOM 546 CG LEU A 34 0.684 -12.455 8.891 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.381 -12.824 7.871 1.00 0.00 C ATOM 548 CD2 LEU A 34 1.174 -13.697 9.620 1.00 0.00 C ATOM 0 H LEU A 34 2.032 -9.439 9.537 1.00 0.00 H new ATOM 0 HA LEU A 34 3.281 -12.103 9.787 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.465 -10.872 7.679 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.278 -12.409 7.461 1.00 0.00 H new ATOM 0 HG LEU A 34 0.242 -11.776 9.621 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.205 -13.331 8.373 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.751 -11.920 7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.049 -13.486 7.120 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.331 -14.194 10.099 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.639 -14.378 8.907 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.904 -13.410 10.377 1.00 0.00 H new ATOM 560 N ASN A 35 4.447 -9.557 8.250 1.00 0.00 N ATOM 561 CA ASN A 35 5.577 -9.006 7.487 1.00 0.00 C ATOM 562 C ASN A 35 5.370 -9.204 5.989 1.00 0.00 C ATOM 563 O ASN A 35 6.319 -9.441 5.237 1.00 0.00 O ATOM 564 CB ASN A 35 6.908 -9.635 7.926 1.00 0.00 C ATOM 565 CG ASN A 35 7.254 -9.344 9.377 1.00 0.00 C ATOM 566 OD1 ASN A 35 6.868 -8.174 9.863 1.00 0.00 O flip ATOM 567 ND2 ASN A 35 7.873 -10.165 10.054 1.00 0.00 N flip ATOM 0 H ASN A 35 3.885 -8.850 8.724 1.00 0.00 H new ATOM 0 HA ASN A 35 5.621 -7.937 7.695 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.859 -10.714 7.780 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.708 -9.262 7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.153 -11.056 9.644 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.105 -9.954 11.025 1.00 0.00 H new ATOM 574 N LEU A 36 4.124 -9.070 5.562 1.00 0.00 N ATOM 575 CA LEU A 36 3.774 -9.198 4.153 1.00 0.00 C ATOM 576 C LEU A 36 3.201 -7.879 3.660 1.00 0.00 C ATOM 577 O LEU A 36 2.532 -7.171 4.419 1.00 0.00 O ATOM 578 CB LEU A 36 2.754 -10.324 3.952 1.00 0.00 C ATOM 579 CG LEU A 36 3.223 -11.722 4.374 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.108 -12.741 4.186 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.459 -12.129 3.583 1.00 0.00 C ATOM 0 H LEU A 36 3.333 -8.871 6.174 1.00 0.00 H new ATOM 0 HA LEU A 36 4.669 -9.444 3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.852 -10.078 4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.476 -10.355 2.898 1.00 0.00 H new ATOM 0 HG LEU A 36 3.484 -11.693 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.460 -13.726 4.491 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.250 -12.458 4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.814 -12.769 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.779 -13.123 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.223 -12.140 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.261 -11.415 3.769 1.00 0.00 H new ATOM 593 N ALA A 37 3.452 -7.551 2.402 1.00 0.00 N ATOM 594 CA ALA A 37 3.064 -6.253 1.877 1.00 0.00 C ATOM 595 C ALA A 37 2.153 -6.380 0.668 1.00 0.00 C ATOM 596 O ALA A 37 2.349 -7.243 -0.190 1.00 0.00 O ATOM 597 CB ALA A 37 4.296 -5.440 1.518 1.00 0.00 C ATOM 0 H ALA A 37 3.919 -8.161 1.731 1.00 0.00 H new ATOM 0 HA ALA A 37 2.506 -5.738 2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.990 -4.470 1.126 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.908 -5.295 2.408 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.875 -5.971 0.762 1.00 0.00 H new ATOM 603 N TYR A 38 1.150 -5.515 0.629 1.00 0.00 N ATOM 604 CA TYR A 38 0.254 -5.392 -0.510 1.00 0.00 C ATOM 605 C TYR A 38 0.372 -3.974 -1.061 1.00 0.00 C ATOM 606 O TYR A 38 0.497 -3.025 -0.293 1.00 0.00 O ATOM 607 CB TYR A 38 -1.198 -5.654 -0.091 1.00 0.00 C ATOM 608 CG TYR A 38 -1.403 -6.918 0.719 1.00 0.00 C ATOM 609 CD1 TYR A 38 -1.655 -8.137 0.099 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.354 -6.888 2.108 1.00 0.00 C ATOM 611 CE1 TYR A 38 -1.852 -9.287 0.843 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.547 -8.034 2.856 1.00 0.00 C ATOM 613 CZ TYR A 38 -1.796 -9.229 2.219 1.00 0.00 C ATOM 614 OH TYR A 38 -1.995 -10.372 2.964 1.00 0.00 O ATOM 0 H TYR A 38 0.934 -4.874 1.393 1.00 0.00 H new ATOM 0 HA TYR A 38 0.530 -6.126 -1.267 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.553 -4.804 0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.817 -5.708 -0.987 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -1.698 -8.187 -0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.162 -5.952 2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.049 -10.226 0.348 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.503 -7.992 3.934 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.921 -10.158 3.917 1.00 0.00 H new ATOM 624 N ARG A 39 0.349 -3.815 -2.373 1.00 0.00 N ATOM 625 CA ARG A 39 0.453 -2.482 -2.952 1.00 0.00 C ATOM 626 C ARG A 39 -0.920 -1.940 -3.302 1.00 0.00 C ATOM 627 O ARG A 39 -1.834 -2.698 -3.627 1.00 0.00 O ATOM 628 CB ARG A 39 1.306 -2.482 -4.224 1.00 0.00 C ATOM 629 CG ARG A 39 2.625 -3.224 -4.112 1.00 0.00 C ATOM 630 CD ARG A 39 3.575 -2.827 -5.236 1.00 0.00 C ATOM 631 NE ARG A 39 2.887 -2.642 -6.519 1.00 0.00 N ATOM 632 CZ ARG A 39 3.328 -3.129 -7.682 1.00 0.00 C ATOM 633 NH1 ARG A 39 4.410 -3.890 -7.718 1.00 0.00 N ATOM 634 NH2 ARG A 39 2.683 -2.851 -8.811 1.00 0.00 N ATOM 0 H ARG A 39 0.261 -4.574 -3.048 1.00 0.00 H new ATOM 0 HA ARG A 39 0.928 -1.851 -2.201 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.725 -2.925 -5.033 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.510 -1.449 -4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.086 -3.008 -3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.445 -4.299 -4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.086 -1.903 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.342 -3.594 -5.347 1.00 0.00 H new ATOM 0 HE ARG A 39 2.018 -2.108 -6.523 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.910 -4.106 -6.856 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.744 -4.260 -8.608 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.849 -2.264 -8.791 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.022 -3.224 -9.697 1.00 0.00 H new ATOM 648 N ILE A 40 -1.064 -0.629 -3.218 1.00 0.00 N ATOM 649 CA ILE A 40 -2.202 0.032 -3.821 1.00 0.00 C ATOM 650 C ILE A 40 -1.793 0.448 -5.221 1.00 0.00 C ATOM 651 O ILE A 40 -0.964 1.342 -5.396 1.00 0.00 O ATOM 652 CB ILE A 40 -2.661 1.266 -3.010 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.987 0.862 -1.569 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.868 1.918 -3.672 1.00 0.00 C ATOM 655 CD1 ILE A 40 -3.419 2.018 -0.693 1.00 0.00 C ATOM 0 H ILE A 40 -0.411 -0.007 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.048 -0.655 -3.841 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.849 1.993 -2.989 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.778 0.113 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -2.109 0.391 -1.126 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.179 2.785 -3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -3.603 2.235 -4.681 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.688 1.201 -3.721 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -3.632 1.653 0.312 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.621 2.759 -0.648 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -4.316 2.476 -1.111 1.00 0.00 H new ATOM 667 N ASP A 41 -2.364 -0.205 -6.216 1.00 0.00 N ATOM 668 CA ASP A 41 -1.872 -0.073 -7.577 1.00 0.00 C ATOM 669 C ASP A 41 -2.980 0.384 -8.515 1.00 0.00 C ATOM 670 O ASP A 41 -4.022 -0.265 -8.618 1.00 0.00 O ATOM 671 CB ASP A 41 -1.294 -1.412 -8.042 1.00 0.00 C ATOM 672 CG ASP A 41 -0.465 -1.283 -9.300 1.00 0.00 C ATOM 673 OD1 ASP A 41 0.755 -1.037 -9.189 1.00 0.00 O ATOM 674 OD2 ASP A 41 -1.017 -1.432 -10.405 1.00 0.00 O ATOM 0 H ASP A 41 -3.164 -0.829 -6.110 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.088 0.684 -7.596 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.678 -1.833 -7.247 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.109 -2.113 -8.219 1.00 0.00 H new ATOM 679 N ASP A 42 -2.759 1.530 -9.159 1.00 0.00 N ATOM 680 CA ASP A 42 -3.697 2.088 -10.137 1.00 0.00 C ATOM 681 C ASP A 42 -5.048 2.397 -9.483 1.00 0.00 C ATOM 682 O ASP A 42 -6.098 2.388 -10.129 1.00 0.00 O ATOM 683 CB ASP A 42 -3.864 1.126 -11.323 1.00 0.00 C ATOM 684 CG ASP A 42 -4.583 1.757 -12.501 1.00 0.00 C ATOM 685 OD1 ASP A 42 -4.270 2.916 -12.845 1.00 0.00 O ATOM 686 OD2 ASP A 42 -5.468 1.096 -13.088 1.00 0.00 O ATOM 0 H ASP A 42 -1.924 2.099 -9.018 1.00 0.00 H new ATOM 0 HA ASP A 42 -3.289 3.026 -10.512 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.881 0.782 -11.646 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.418 0.246 -10.995 1.00 0.00 H new ATOM 691 N GLY A 43 -5.004 2.690 -8.189 1.00 0.00 N ATOM 692 CA GLY A 43 -6.210 3.034 -7.462 1.00 0.00 C ATOM 693 C GLY A 43 -6.881 1.828 -6.832 1.00 0.00 C ATOM 694 O GLY A 43 -7.927 1.957 -6.195 1.00 0.00 O ATOM 0 H GLY A 43 -4.151 2.695 -7.629 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.966 3.756 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.911 3.521 -8.140 1.00 0.00 H new ATOM 698 N ILE A 44 -6.285 0.655 -7.008 1.00 0.00 N ATOM 699 CA ILE A 44 -6.833 -0.570 -6.443 1.00 0.00 C ATOM 700 C ILE A 44 -5.811 -1.254 -5.539 1.00 0.00 C ATOM 701 O ILE A 44 -4.730 -1.631 -5.989 1.00 0.00 O ATOM 702 CB ILE A 44 -7.276 -1.558 -7.551 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.432 -0.970 -8.366 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.679 -2.901 -6.955 1.00 0.00 C ATOM 705 CD1 ILE A 44 -9.676 -0.674 -7.551 1.00 0.00 C ATOM 0 H ILE A 44 -5.423 0.527 -7.537 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.707 -0.289 -5.855 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.427 -1.720 -8.216 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.095 -0.049 -8.842 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.691 -1.666 -9.164 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.986 -3.576 -7.754 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.831 -3.331 -6.422 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.509 -2.758 -6.263 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -10.447 -0.261 -8.201 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -10.041 -1.595 -7.096 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -9.436 0.047 -6.769 1.00 0.00 H new ATOM 717 N PRO A 45 -6.123 -1.393 -4.242 1.00 0.00 N ATOM 718 CA PRO A 45 -5.290 -2.154 -3.309 1.00 0.00 C ATOM 719 C PRO A 45 -5.317 -3.640 -3.639 1.00 0.00 C ATOM 720 O PRO A 45 -6.377 -4.271 -3.612 1.00 0.00 O ATOM 721 CB PRO A 45 -5.932 -1.898 -1.937 1.00 0.00 C ATOM 722 CG PRO A 45 -6.861 -0.748 -2.139 1.00 0.00 C ATOM 723 CD PRO A 45 -7.296 -0.811 -3.575 1.00 0.00 C ATOM 0 HA PRO A 45 -4.243 -1.852 -3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -6.469 -2.779 -1.585 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.176 -1.665 -1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.718 -0.817 -1.469 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.363 0.198 -1.924 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.183 -1.431 -3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.537 0.176 -3.969 1.00 0.00 H new ATOM 731 N VAL A 46 -4.157 -4.198 -3.961 1.00 0.00 N ATOM 732 CA VAL A 46 -4.068 -5.600 -4.340 1.00 0.00 C ATOM 733 C VAL A 46 -4.190 -6.497 -3.111 1.00 0.00 C ATOM 734 O VAL A 46 -3.194 -6.957 -2.553 1.00 0.00 O ATOM 735 CB VAL A 46 -2.749 -5.909 -5.085 1.00 0.00 C ATOM 736 CG1 VAL A 46 -2.749 -7.335 -5.624 1.00 0.00 C ATOM 737 CG2 VAL A 46 -2.520 -4.911 -6.212 1.00 0.00 C ATOM 0 H VAL A 46 -3.266 -3.701 -3.967 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.896 -5.805 -5.019 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.930 -5.816 -4.372 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.810 -7.527 -6.144 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.856 -8.037 -4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.580 -7.462 -6.317 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.586 -5.147 -6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -3.346 -4.967 -6.921 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.463 -3.903 -5.800 1.00 0.00 H new ATOM 747 N LEU A 47 -5.420 -6.712 -2.676 1.00 0.00 N ATOM 748 CA LEU A 47 -5.686 -7.555 -1.523 1.00 0.00 C ATOM 749 C LEU A 47 -5.961 -8.980 -1.972 1.00 0.00 C ATOM 750 O LEU A 47 -7.106 -9.431 -1.985 1.00 0.00 O ATOM 751 CB LEU A 47 -6.872 -7.013 -0.722 1.00 0.00 C ATOM 752 CG LEU A 47 -6.677 -5.611 -0.144 1.00 0.00 C ATOM 753 CD1 LEU A 47 -7.940 -5.146 0.562 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.489 -5.584 0.808 1.00 0.00 C ATOM 0 H LEU A 47 -6.254 -6.312 -3.106 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.806 -7.551 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.752 -7.005 -1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -7.082 -7.701 0.097 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.471 -4.926 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.783 -4.146 0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.767 -5.124 -0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.177 -5.834 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.367 -4.578 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.663 -6.282 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.586 -5.873 0.271 1.00 0.00 H new ATOM 766 N LEU A 48 -4.911 -9.669 -2.379 1.00 0.00 N ATOM 767 CA LEU A 48 -5.032 -11.044 -2.831 1.00 0.00 C ATOM 768 C LEU A 48 -4.164 -11.956 -1.977 1.00 0.00 C ATOM 769 O LEU A 48 -2.967 -11.712 -1.808 1.00 0.00 O ATOM 770 CB LEU A 48 -4.650 -11.163 -4.308 1.00 0.00 C ATOM 771 CG LEU A 48 -5.576 -10.426 -5.283 1.00 0.00 C ATOM 772 CD1 LEU A 48 -5.025 -10.497 -6.698 1.00 0.00 C ATOM 773 CD2 LEU A 48 -6.983 -11.007 -5.233 1.00 0.00 C ATOM 0 H LEU A 48 -3.961 -9.298 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.072 -11.354 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.637 -10.783 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.631 -12.219 -4.578 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.625 -9.380 -4.981 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.695 -9.969 -7.376 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.039 -10.034 -6.728 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.945 -11.540 -7.006 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.624 -10.470 -5.932 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.951 -12.062 -5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.383 -10.906 -4.224 1.00 0.00 H new ATOM 785 N ILE A 49 -4.789 -12.997 -1.446 1.00 0.00 N ATOM 786 CA ILE A 49 -4.145 -13.936 -0.529 1.00 0.00 C ATOM 787 C ILE A 49 -2.793 -14.434 -1.039 1.00 0.00 C ATOM 788 O ILE A 49 -1.765 -14.230 -0.394 1.00 0.00 O ATOM 789 CB ILE A 49 -5.065 -15.150 -0.265 1.00 0.00 C ATOM 790 CG1 ILE A 49 -6.363 -14.684 0.394 1.00 0.00 C ATOM 791 CG2 ILE A 49 -4.364 -16.183 0.610 1.00 0.00 C ATOM 792 CD1 ILE A 49 -7.367 -15.800 0.626 1.00 0.00 C ATOM 0 H ILE A 49 -5.766 -13.219 -1.639 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.968 -13.387 0.396 1.00 0.00 H new ATOM 0 HB ILE A 49 -5.300 -15.622 -1.219 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.127 -14.216 1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.823 -13.918 -0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.031 -17.027 0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.460 -16.531 0.110 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -4.098 -15.730 1.565 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -8.262 -15.392 1.097 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.634 -16.254 -0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.927 -16.556 1.277 1.00 0.00 H new ATOM 804 N ASP A 50 -2.792 -15.063 -2.207 1.00 0.00 N ATOM 805 CA ASP A 50 -1.589 -15.724 -2.715 1.00 0.00 C ATOM 806 C ASP A 50 -0.740 -14.774 -3.552 1.00 0.00 C ATOM 807 O ASP A 50 0.245 -15.186 -4.159 1.00 0.00 O ATOM 808 CB ASP A 50 -1.957 -16.960 -3.543 1.00 0.00 C ATOM 809 CG ASP A 50 -2.796 -17.952 -2.765 1.00 0.00 C ATOM 810 OD1 ASP A 50 -2.228 -18.734 -1.968 1.00 0.00 O ATOM 811 OD2 ASP A 50 -4.032 -17.960 -2.954 1.00 0.00 O ATOM 0 H ASP A 50 -3.604 -15.131 -2.820 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.001 -16.036 -1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.503 -16.647 -4.433 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.045 -17.450 -3.884 1.00 0.00 H new ATOM 816 N GLU A 51 -1.113 -13.503 -3.566 1.00 0.00 N ATOM 817 CA GLU A 51 -0.376 -12.501 -4.329 1.00 0.00 C ATOM 818 C GLU A 51 0.505 -11.680 -3.386 1.00 0.00 C ATOM 819 O GLU A 51 1.282 -10.832 -3.817 1.00 0.00 O ATOM 820 CB GLU A 51 -1.350 -11.583 -5.074 1.00 0.00 C ATOM 821 CG GLU A 51 -0.732 -10.827 -6.237 1.00 0.00 C ATOM 822 CD GLU A 51 -0.331 -11.739 -7.377 1.00 0.00 C ATOM 823 OE1 GLU A 51 -1.219 -12.136 -8.168 1.00 0.00 O ATOM 824 OE2 GLU A 51 0.869 -12.055 -7.501 1.00 0.00 O ATOM 0 H GLU A 51 -1.920 -13.139 -3.059 1.00 0.00 H new ATOM 0 HA GLU A 51 0.257 -13.004 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -2.182 -12.181 -5.446 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.765 -10.864 -4.368 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -1.443 -10.086 -6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.145 -10.282 -5.887 1.00 0.00 H new ATOM 831 N ALA A 52 0.370 -11.948 -2.091 1.00 0.00 N ATOM 832 CA ALA A 52 1.144 -11.254 -1.073 1.00 0.00 C ATOM 833 C ALA A 52 2.638 -11.496 -1.266 1.00 0.00 C ATOM 834 O ALA A 52 3.059 -12.602 -1.611 1.00 0.00 O ATOM 835 CB ALA A 52 0.713 -11.702 0.315 1.00 0.00 C ATOM 0 H ALA A 52 -0.274 -12.647 -1.722 1.00 0.00 H new ATOM 0 HA ALA A 52 0.956 -10.185 -1.172 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.301 -11.175 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.344 -11.478 0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.873 -12.775 0.417 1.00 0.00 H new ATOM 841 N THR A 53 3.433 -10.459 -1.054 1.00 0.00 N ATOM 842 CA THR A 53 4.873 -10.557 -1.225 1.00 0.00 C ATOM 843 C THR A 53 5.573 -10.364 0.119 1.00 0.00 C ATOM 844 O THR A 53 5.066 -9.645 0.987 1.00 0.00 O ATOM 845 CB THR A 53 5.368 -9.493 -2.225 1.00 0.00 C ATOM 846 OG1 THR A 53 4.436 -9.378 -3.311 1.00 0.00 O ATOM 847 CG2 THR A 53 6.740 -9.854 -2.774 1.00 0.00 C ATOM 0 H THR A 53 3.104 -9.538 -0.763 1.00 0.00 H new ATOM 0 HA THR A 53 5.110 -11.547 -1.616 1.00 0.00 H new ATOM 0 HB THR A 53 5.445 -8.542 -1.699 1.00 0.00 H new ATOM 0 HG1 THR A 53 4.753 -8.700 -3.944 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.064 -9.086 -3.477 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.454 -9.920 -1.953 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.686 -10.815 -3.286 1.00 0.00 H new ATOM 855 N GLU A 54 6.722 -11.008 0.298 1.00 0.00 N ATOM 856 CA GLU A 54 7.475 -10.874 1.538 1.00 0.00 C ATOM 857 C GLU A 54 8.132 -9.506 1.603 1.00 0.00 C ATOM 858 O GLU A 54 8.812 -9.089 0.660 1.00 0.00 O ATOM 859 CB GLU A 54 8.540 -11.964 1.664 1.00 0.00 C ATOM 860 CG GLU A 54 7.975 -13.370 1.775 1.00 0.00 C ATOM 861 CD GLU A 54 8.995 -14.365 2.294 1.00 0.00 C ATOM 862 OE1 GLU A 54 9.843 -14.827 1.505 1.00 0.00 O ATOM 863 OE2 GLU A 54 8.953 -14.686 3.501 1.00 0.00 O ATOM 0 H GLU A 54 7.149 -11.623 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 54 6.776 -10.983 2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.199 -11.916 0.797 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.153 -11.759 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.111 -13.360 2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.621 -13.694 0.797 1.00 0.00 H new ATOM 870 N TRP A 55 7.930 -8.812 2.709 1.00 0.00 N ATOM 871 CA TRP A 55 8.426 -7.456 2.849 1.00 0.00 C ATOM 872 C TRP A 55 9.552 -7.385 3.872 1.00 0.00 C ATOM 873 O TRP A 55 9.460 -7.962 4.958 1.00 0.00 O ATOM 874 CB TRP A 55 7.283 -6.517 3.250 1.00 0.00 C ATOM 875 CG TRP A 55 7.682 -5.073 3.317 1.00 0.00 C ATOM 876 CD1 TRP A 55 7.704 -4.279 4.427 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.120 -4.250 2.228 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.117 -3.011 4.094 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.383 -2.969 2.751 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.311 -4.472 0.861 1.00 0.00 C ATOM 881 CZ2 TRP A 55 8.833 -1.920 1.954 1.00 0.00 C ATOM 882 CZ3 TRP A 55 8.758 -3.431 0.071 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.012 -2.168 0.619 1.00 0.00 C ATOM 0 H TRP A 55 7.426 -9.165 3.522 1.00 0.00 H new ATOM 0 HA TRP A 55 8.827 -7.139 1.886 1.00 0.00 H new ATOM 0 HB2 TRP A 55 6.468 -6.626 2.535 1.00 0.00 H new ATOM 0 HB3 TRP A 55 6.898 -6.823 4.222 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.436 -4.600 5.423 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.210 -2.229 4.742 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.112 -5.442 0.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.034 -0.945 2.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 8.914 -3.594 -0.985 1.00 0.00 H new ATOM 0 HH2 TRP A 55 9.356 -1.372 -0.025 1.00 0.00 H new