USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.238 K(o=-0.24,f=-2.7!) USER MOD Single : A 13 LYS NZ :NH3+ 150:sc= -0.032 (180deg=-0.389) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 110:sc= -1.78 USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= -1.02 (180deg=-2.26!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0169 X(o=-0.017,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0314 USER MOD Single : A 44 THR OG1 : rot 68:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ -151:sc= 0.387 (180deg=0.173) USER MOD Single : A 50 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.118) USER MOD Single : A 51 THR OG1 : rot -9:sc= 0.0468 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 2.781 8.504 2.922 1.00 0.00 N ATOM 146 CA LEU A 9 3.269 7.190 2.515 1.00 0.00 C ATOM 147 C LEU A 9 3.858 6.476 3.715 1.00 0.00 C ATOM 148 O LEU A 9 3.592 5.301 3.952 1.00 0.00 O ATOM 149 CB LEU A 9 4.318 7.313 1.409 1.00 0.00 C ATOM 150 CG LEU A 9 3.749 7.410 -0.009 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.820 8.842 -0.516 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.489 6.471 -0.948 1.00 0.00 C ATOM 0 HA LEU A 9 2.432 6.614 2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.927 8.196 1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.982 6.450 1.460 1.00 0.00 H new ATOM 0 HG LEU A 9 2.702 7.109 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.411 8.891 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.241 9.490 0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.859 9.172 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.070 6.555 -1.951 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.545 6.739 -0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.383 5.445 -0.595 1.00 0.00 H new ATOM 164 N LYS A 10 4.649 7.218 4.475 1.00 0.00 N ATOM 165 CA LYS A 10 5.285 6.706 5.678 1.00 0.00 C ATOM 166 C LYS A 10 4.287 5.900 6.504 1.00 0.00 C ATOM 167 O LYS A 10 4.631 4.881 7.105 1.00 0.00 O ATOM 168 CB LYS A 10 5.822 7.878 6.489 1.00 0.00 C ATOM 169 CG LYS A 10 7.331 7.853 6.670 1.00 0.00 C ATOM 170 CD LYS A 10 8.043 8.546 5.519 1.00 0.00 C ATOM 171 CE LYS A 10 9.334 9.209 5.977 1.00 0.00 C ATOM 172 NZ LYS A 10 9.306 10.681 5.761 1.00 0.00 N ATOM 0 H LYS A 10 4.868 8.194 4.274 1.00 0.00 H new ATOM 0 HA LYS A 10 6.108 6.045 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.539 8.809 5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.347 7.878 7.470 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.594 8.341 7.608 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.673 6.820 6.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.264 7.820 4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.384 9.296 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.495 9.000 7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.176 8.778 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.203 11.097 6.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.178 10.881 4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.518 11.096 6.298 1.00 0.00 H new ATOM 186 N GLN A 11 3.048 6.373 6.514 1.00 0.00 N ATOM 187 CA GLN A 11 1.974 5.717 7.247 1.00 0.00 C ATOM 188 C GLN A 11 1.502 4.472 6.501 1.00 0.00 C ATOM 189 O GLN A 11 1.200 3.446 7.111 1.00 0.00 O ATOM 190 CB GLN A 11 0.811 6.694 7.436 1.00 0.00 C ATOM 191 CG GLN A 11 -0.424 6.073 8.073 1.00 0.00 C ATOM 192 CD GLN A 11 -0.561 6.424 9.541 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.267 7.140 10.096 1.00 0.00 O ATOM 194 NE2 GLN A 11 -1.613 5.922 10.175 1.00 0.00 N ATOM 0 H GLN A 11 2.760 7.216 6.018 1.00 0.00 H new ATOM 0 HA GLN A 11 2.347 5.410 8.224 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.146 7.526 8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.537 7.108 6.466 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.312 6.409 7.538 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.378 4.989 7.965 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.276 5.331 9.674 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.758 6.127 11.164 1.00 0.00 H new ATOM 203 N ALA A 12 1.442 4.571 5.176 1.00 0.00 N ATOM 204 CA ALA A 12 1.008 3.458 4.342 1.00 0.00 C ATOM 205 C ALA A 12 2.068 2.365 4.287 1.00 0.00 C ATOM 206 O ALA A 12 1.754 1.178 4.386 1.00 0.00 O ATOM 207 CB ALA A 12 0.682 3.948 2.940 1.00 0.00 C ATOM 0 H ALA A 12 1.689 5.414 4.657 1.00 0.00 H new ATOM 0 HA ALA A 12 0.109 3.032 4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.359 3.107 2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.116 4.689 2.990 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.569 4.400 2.497 1.00 0.00 H new ATOM 213 N LYS A 13 3.324 2.770 4.132 1.00 0.00 N ATOM 214 CA LYS A 13 4.431 1.822 4.068 1.00 0.00 C ATOM 215 C LYS A 13 4.535 1.022 5.362 1.00 0.00 C ATOM 216 O LYS A 13 4.625 -0.206 5.340 1.00 0.00 O ATOM 217 CB LYS A 13 5.746 2.557 3.800 1.00 0.00 C ATOM 218 CG LYS A 13 5.736 3.374 2.519 1.00 0.00 C ATOM 219 CD LYS A 13 7.143 3.750 2.088 1.00 0.00 C ATOM 220 CE LYS A 13 7.843 4.596 3.139 1.00 0.00 C ATOM 221 NZ LYS A 13 8.680 3.770 4.053 1.00 0.00 N ATOM 0 H LYS A 13 3.601 3.748 4.048 1.00 0.00 H new ATOM 0 HA LYS A 13 4.238 1.130 3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.961 3.217 4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.556 1.829 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.252 2.804 1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.146 4.278 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.722 2.845 1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.102 4.299 1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.469 5.340 2.647 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.099 5.140 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.487 4.333 4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.108 3.465 4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.029 2.934 3.543 1.00 0.00 H new ATOM 235 N GLU A 14 4.519 1.727 6.490 1.00 0.00 N ATOM 236 CA GLU A 14 4.609 1.075 7.796 1.00 0.00 C ATOM 237 C GLU A 14 3.412 0.162 8.025 1.00 0.00 C ATOM 238 O GLU A 14 3.532 -0.891 8.653 1.00 0.00 O ATOM 239 CB GLU A 14 4.701 2.105 8.930 1.00 0.00 C ATOM 240 CG GLU A 14 6.036 2.822 8.996 1.00 0.00 C ATOM 241 CD GLU A 14 6.069 3.883 10.078 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.280 4.850 9.992 1.00 0.00 O ATOM 243 OE2 GLU A 14 6.886 3.754 11.016 1.00 0.00 O ATOM 0 H GLU A 14 4.445 2.744 6.528 1.00 0.00 H new ATOM 0 HA GLU A 14 5.520 0.477 7.800 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.908 2.843 8.804 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.521 1.603 9.881 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.827 2.095 9.180 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.245 3.284 8.031 1.00 0.00 H new ATOM 250 N GLU A 15 2.256 0.571 7.512 1.00 0.00 N ATOM 251 CA GLU A 15 1.035 -0.213 7.659 1.00 0.00 C ATOM 252 C GLU A 15 1.011 -1.368 6.664 1.00 0.00 C ATOM 253 O GLU A 15 0.522 -2.456 6.972 1.00 0.00 O ATOM 254 CB GLU A 15 -0.194 0.674 7.463 1.00 0.00 C ATOM 255 CG GLU A 15 -0.589 1.451 8.708 1.00 0.00 C ATOM 256 CD GLU A 15 -2.070 1.352 9.014 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.649 0.267 8.801 1.00 0.00 O ATOM 258 OE2 GLU A 15 -2.651 2.361 9.466 1.00 0.00 O ATOM 0 H GLU A 15 2.139 1.440 6.991 1.00 0.00 H new ATOM 0 HA GLU A 15 1.015 -0.625 8.668 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.001 1.377 6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.034 0.053 7.151 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.020 1.078 9.560 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.318 2.499 8.578 1.00 0.00 H new ATOM 265 N ALA A 16 1.543 -1.128 5.470 1.00 0.00 N ATOM 266 CA ALA A 16 1.585 -2.148 4.430 1.00 0.00 C ATOM 267 C ALA A 16 2.305 -3.398 4.923 1.00 0.00 C ATOM 268 O ALA A 16 1.800 -4.512 4.787 1.00 0.00 O ATOM 269 CB ALA A 16 2.264 -1.602 3.182 1.00 0.00 C ATOM 0 H ALA A 16 1.952 -0.234 5.199 1.00 0.00 H new ATOM 0 HA ALA A 16 0.560 -2.423 4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.288 -2.375 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.708 -0.740 2.813 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.283 -1.300 3.425 1.00 0.00 H new ATOM 275 N ILE A 17 3.483 -3.204 5.506 1.00 0.00 N ATOM 276 CA ILE A 17 4.269 -4.316 6.028 1.00 0.00 C ATOM 277 C ILE A 17 3.603 -4.915 7.265 1.00 0.00 C ATOM 278 O ILE A 17 3.444 -6.131 7.371 1.00 0.00 O ATOM 279 CB ILE A 17 5.713 -3.884 6.382 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.477 -5.050 7.028 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.705 -2.676 7.311 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.343 -6.342 6.254 1.00 0.00 C ATOM 0 H ILE A 17 3.914 -2.288 5.629 1.00 0.00 H new ATOM 0 HA ILE A 17 4.318 -5.068 5.240 1.00 0.00 H new ATOM 0 HB ILE A 17 6.220 -3.602 5.459 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.532 -4.787 7.107 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.109 -5.201 8.043 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.730 -2.391 7.546 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.200 -1.844 6.821 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.179 -2.928 8.232 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.904 -7.128 6.759 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.292 -6.625 6.198 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.737 -6.205 5.247 1.00 0.00 H new ATOM 294 N LYS A 18 3.213 -4.047 8.188 1.00 0.00 N ATOM 295 CA LYS A 18 2.556 -4.455 9.425 1.00 0.00 C ATOM 296 C LYS A 18 1.335 -5.308 9.128 1.00 0.00 C ATOM 297 O LYS A 18 1.166 -6.387 9.699 1.00 0.00 O ATOM 298 CB LYS A 18 2.146 -3.226 10.239 1.00 0.00 C ATOM 299 CG LYS A 18 1.486 -3.566 11.563 1.00 0.00 C ATOM 300 CD LYS A 18 1.429 -2.357 12.482 1.00 0.00 C ATOM 301 CE LYS A 18 0.623 -2.647 13.737 1.00 0.00 C ATOM 302 NZ LYS A 18 1.405 -3.435 14.733 1.00 0.00 N ATOM 0 H LYS A 18 3.343 -3.039 8.102 1.00 0.00 H new ATOM 0 HA LYS A 18 3.262 -5.047 10.006 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.029 -2.615 10.429 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.461 -2.620 9.646 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.477 -3.936 11.383 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.038 -4.370 12.050 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.441 -2.061 12.759 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.985 -1.515 11.950 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.304 -1.707 14.188 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.280 -3.195 13.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.819 -3.611 15.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.688 -4.343 14.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.254 -2.901 15.009 1.00 0.00 H new ATOM 316 N GLU A 19 0.491 -4.834 8.217 1.00 0.00 N ATOM 317 CA GLU A 19 -0.699 -5.582 7.839 1.00 0.00 C ATOM 318 C GLU A 19 -0.286 -6.956 7.354 1.00 0.00 C ATOM 319 O GLU A 19 -0.865 -7.968 7.749 1.00 0.00 O ATOM 320 CB GLU A 19 -1.491 -4.843 6.759 1.00 0.00 C ATOM 321 CG GLU A 19 -2.005 -3.483 7.202 1.00 0.00 C ATOM 322 CD GLU A 19 -3.517 -3.432 7.298 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.138 -4.504 7.455 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.079 -2.321 7.218 1.00 0.00 O ATOM 0 H GLU A 19 0.608 -3.944 7.732 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.348 -5.684 8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.858 -4.714 5.881 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.337 -5.460 6.455 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.575 -3.235 8.172 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.664 -2.723 6.499 1.00 0.00 H new ATOM 331 N LEU A 20 0.755 -6.992 6.527 1.00 0.00 N ATOM 332 CA LEU A 20 1.273 -8.250 6.040 1.00 0.00 C ATOM 333 C LEU A 20 1.802 -9.039 7.217 1.00 0.00 C ATOM 334 O LEU A 20 1.670 -10.263 7.281 1.00 0.00 O ATOM 335 CB LEU A 20 2.381 -8.004 5.028 1.00 0.00 C ATOM 336 CG LEU A 20 2.246 -8.814 3.747 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.414 -8.039 2.744 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.616 -9.151 3.182 1.00 0.00 C ATOM 0 H LEU A 20 1.248 -6.166 6.187 1.00 0.00 H new ATOM 0 HA LEU A 20 0.481 -8.812 5.545 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.398 -6.944 4.774 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.340 -8.236 5.492 1.00 0.00 H new ATOM 0 HG LEU A 20 1.741 -9.755 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.317 -8.619 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.424 -7.851 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.902 -7.089 2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.499 -9.730 2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.156 -8.230 2.962 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.177 -9.735 3.912 1.00 0.00 H new ATOM 350 N VAL A 21 2.398 -8.316 8.165 1.00 0.00 N ATOM 351 CA VAL A 21 2.942 -8.926 9.366 1.00 0.00 C ATOM 352 C VAL A 21 1.823 -9.529 10.209 1.00 0.00 C ATOM 353 O VAL A 21 1.994 -10.567 10.841 1.00 0.00 O ATOM 354 CB VAL A 21 3.749 -7.935 10.236 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.386 -8.652 11.415 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.812 -7.234 9.397 1.00 0.00 C ATOM 0 H VAL A 21 2.514 -7.304 8.119 1.00 0.00 H new ATOM 0 HA VAL A 21 3.627 -9.704 9.029 1.00 0.00 H new ATOM 0 HB VAL A 21 3.064 -7.182 10.625 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.949 -7.937 12.015 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.608 -9.106 12.028 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.058 -9.428 11.049 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.371 -6.540 10.024 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.493 -7.975 8.979 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.332 -6.685 8.587 1.00 0.00 H new ATOM 366 N ASP A 22 0.668 -8.865 10.208 1.00 0.00 N ATOM 367 CA ASP A 22 -0.483 -9.333 10.966 1.00 0.00 C ATOM 368 C ASP A 22 -1.061 -10.605 10.351 1.00 0.00 C ATOM 369 O ASP A 22 -1.772 -11.363 11.019 1.00 0.00 O ATOM 370 CB ASP A 22 -1.558 -8.253 11.028 1.00 0.00 C ATOM 371 CG ASP A 22 -1.404 -7.346 12.234 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.005 -7.853 13.305 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.677 -6.139 12.114 1.00 0.00 O ATOM 0 H ASP A 22 0.508 -8.001 9.689 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.147 -9.558 11.978 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.518 -7.653 10.119 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.540 -8.724 11.056 1.00 0.00 H new ATOM 378 N ALA A 23 -0.752 -10.846 9.079 1.00 0.00 N ATOM 379 CA ALA A 23 -1.244 -12.031 8.383 1.00 0.00 C ATOM 380 C ALA A 23 -0.122 -12.739 7.632 1.00 0.00 C ATOM 381 O ALA A 23 0.423 -13.732 8.110 1.00 0.00 O ATOM 382 CB ALA A 23 -2.364 -11.640 7.422 1.00 0.00 C ATOM 0 H ALA A 23 -0.164 -10.237 8.510 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.635 -12.726 9.126 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.727 -12.529 6.906 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.182 -11.186 7.982 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.984 -10.926 6.692 1.00 0.00 H new ATOM 388 N GLY A 24 0.216 -12.226 6.453 1.00 0.00 N ATOM 389 CA GLY A 24 1.269 -12.821 5.652 1.00 0.00 C ATOM 390 C GLY A 24 1.033 -12.645 4.167 1.00 0.00 C ATOM 391 O GLY A 24 1.676 -11.816 3.530 1.00 0.00 O ATOM 0 H GLY A 24 -0.223 -11.405 6.037 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.225 -12.371 5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.341 -13.884 5.882 1.00 0.00 H new ATOM 395 N THR A 25 0.105 -13.426 3.620 1.00 0.00 N ATOM 396 CA THR A 25 -0.234 -13.355 2.199 1.00 0.00 C ATOM 397 C THR A 25 1.011 -13.229 1.320 1.00 0.00 C ATOM 398 O THR A 25 2.132 -13.469 1.773 1.00 0.00 O ATOM 399 CB THR A 25 -1.179 -12.180 1.943 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.828 -12.331 0.695 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.488 -10.832 1.943 1.00 0.00 C ATOM 0 H THR A 25 -0.429 -14.120 4.142 1.00 0.00 H new ATOM 0 HA THR A 25 -0.732 -14.287 1.932 1.00 0.00 H new ATOM 0 HB THR A 25 -1.890 -12.197 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.776 -12.530 0.841 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.221 -10.047 1.755 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.017 -10.664 2.912 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.272 -10.813 1.162 1.00 0.00 H new ATOM 409 N ALA A 26 0.804 -12.856 0.066 1.00 0.00 N ATOM 410 CA ALA A 26 1.897 -12.693 -0.882 1.00 0.00 C ATOM 411 C ALA A 26 2.589 -11.353 -0.688 1.00 0.00 C ATOM 412 O ALA A 26 2.073 -10.315 -1.103 1.00 0.00 O ATOM 413 CB ALA A 26 1.381 -12.829 -2.301 1.00 0.00 C ATOM 0 H ALA A 26 -0.119 -12.659 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 26 2.631 -13.478 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.207 -12.705 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.937 -13.816 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.628 -12.064 -2.489 1.00 0.00 H new ATOM 419 N GLU A 27 3.757 -11.378 -0.055 1.00 0.00 N ATOM 420 CA GLU A 27 4.515 -10.155 0.194 1.00 0.00 C ATOM 421 C GLU A 27 4.824 -9.428 -1.108 1.00 0.00 C ATOM 422 O GLU A 27 4.942 -8.204 -1.133 1.00 0.00 O ATOM 423 CB GLU A 27 5.812 -10.471 0.938 1.00 0.00 C ATOM 424 CG GLU A 27 6.580 -11.648 0.349 1.00 0.00 C ATOM 425 CD GLU A 27 8.066 -11.374 0.248 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.715 -11.224 1.308 1.00 0.00 O ATOM 427 OE2 GLU A 27 8.587 -11.323 -0.886 1.00 0.00 O ATOM 0 H GLU A 27 4.199 -12.228 0.294 1.00 0.00 H new ATOM 0 HA GLU A 27 3.902 -9.502 0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.452 -9.588 0.928 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.580 -10.684 1.981 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.417 -12.531 0.967 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.187 -11.876 -0.642 1.00 0.00 H new ATOM 434 N LYS A 28 4.950 -10.183 -2.199 1.00 0.00 N ATOM 435 CA LYS A 28 5.236 -9.595 -3.506 1.00 0.00 C ATOM 436 C LYS A 28 4.377 -8.353 -3.727 1.00 0.00 C ATOM 437 O LYS A 28 4.799 -7.394 -4.377 1.00 0.00 O ATOM 438 CB LYS A 28 4.979 -10.616 -4.618 1.00 0.00 C ATOM 439 CG LYS A 28 3.522 -11.030 -4.742 1.00 0.00 C ATOM 440 CD LYS A 28 3.387 -12.510 -5.049 1.00 0.00 C ATOM 441 CE LYS A 28 3.610 -12.797 -6.525 1.00 0.00 C ATOM 442 NZ LYS A 28 4.963 -12.370 -6.978 1.00 0.00 N ATOM 0 H LYS A 28 4.859 -11.199 -2.204 1.00 0.00 H new ATOM 0 HA LYS A 28 6.287 -9.305 -3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.311 -10.197 -5.568 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.585 -11.503 -4.432 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.998 -10.801 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.044 -10.449 -5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.107 -13.073 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.395 -12.854 -4.757 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.486 -13.864 -6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.851 -12.281 -7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.229 -12.905 -7.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.951 -11.353 -7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.655 -12.553 -6.224 1.00 0.00 H new ATOM 456 N TYR A 29 3.175 -8.373 -3.159 1.00 0.00 N ATOM 457 CA TYR A 29 2.261 -7.249 -3.272 1.00 0.00 C ATOM 458 C TYR A 29 2.739 -6.092 -2.400 1.00 0.00 C ATOM 459 O TYR A 29 2.796 -4.947 -2.852 1.00 0.00 O ATOM 460 CB TYR A 29 0.848 -7.674 -2.871 1.00 0.00 C ATOM 461 CG TYR A 29 -0.162 -7.531 -3.973 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.433 -6.303 -4.553 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.848 -8.643 -4.429 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.365 -6.188 -5.565 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.776 -8.539 -5.434 1.00 0.00 C ATOM 466 CZ TYR A 29 -2.037 -7.311 -6.003 1.00 0.00 C ATOM 467 OH TYR A 29 -2.967 -7.204 -7.010 1.00 0.00 O ATOM 0 H TYR A 29 2.814 -9.157 -2.616 1.00 0.00 H new ATOM 0 HA TYR A 29 2.240 -6.915 -4.310 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.870 -8.713 -2.543 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.527 -7.077 -2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.092 -5.424 -4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.650 -9.608 -3.987 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.567 -5.225 -6.011 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.301 -9.418 -5.779 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.347 -8.087 -7.200 1.00 0.00 H new ATOM 477 N ILE A 30 3.102 -6.395 -1.152 1.00 0.00 N ATOM 478 CA ILE A 30 3.594 -5.369 -0.241 1.00 0.00 C ATOM 479 C ILE A 30 4.839 -4.717 -0.832 1.00 0.00 C ATOM 480 O ILE A 30 5.057 -3.513 -0.693 1.00 0.00 O ATOM 481 CB ILE A 30 3.892 -5.941 1.176 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.986 -4.819 2.221 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.168 -6.778 1.190 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.126 -3.852 1.984 1.00 0.00 C ATOM 0 H ILE A 30 3.064 -7.334 -0.755 1.00 0.00 H new ATOM 0 HA ILE A 30 2.812 -4.619 -0.122 1.00 0.00 H new ATOM 0 HB ILE A 30 3.057 -6.591 1.437 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.048 -4.264 2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.101 -5.265 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.342 -7.159 2.196 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.063 -7.614 0.498 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.012 -6.159 0.886 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.125 -3.090 2.763 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.072 -4.393 2.006 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.003 -3.376 1.011 1.00 0.00 H new ATOM 496 N LYS A 31 5.640 -5.523 -1.520 1.00 0.00 N ATOM 497 CA LYS A 31 6.846 -5.034 -2.161 1.00 0.00 C ATOM 498 C LYS A 31 6.480 -4.029 -3.246 1.00 0.00 C ATOM 499 O LYS A 31 7.223 -3.086 -3.514 1.00 0.00 O ATOM 500 CB LYS A 31 7.638 -6.198 -2.756 1.00 0.00 C ATOM 501 CG LYS A 31 9.120 -5.908 -2.905 1.00 0.00 C ATOM 502 CD LYS A 31 9.845 -6.007 -1.570 1.00 0.00 C ATOM 503 CE LYS A 31 10.086 -7.453 -1.169 1.00 0.00 C ATOM 504 NZ LYS A 31 9.576 -7.744 0.199 1.00 0.00 N ATOM 0 H LYS A 31 5.471 -6.521 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 31 7.470 -4.539 -1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.509 -7.076 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.224 -6.447 -3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.560 -6.611 -3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.256 -4.910 -3.321 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.799 -5.483 -1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.258 -5.508 -0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.599 -8.114 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.154 -7.668 -1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.760 -8.740 0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.059 -7.131 0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.552 -7.564 0.233 1.00 0.00 H new ATOM 518 N LEU A 32 5.315 -4.236 -3.856 1.00 0.00 N ATOM 519 CA LEU A 32 4.831 -3.346 -4.902 1.00 0.00 C ATOM 520 C LEU A 32 4.478 -1.978 -4.322 1.00 0.00 C ATOM 521 O LEU A 32 4.622 -0.955 -4.992 1.00 0.00 O ATOM 522 CB LEU A 32 3.603 -3.953 -5.590 1.00 0.00 C ATOM 523 CG LEU A 32 3.629 -3.900 -7.121 1.00 0.00 C ATOM 524 CD1 LEU A 32 3.778 -5.298 -7.704 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.370 -3.231 -7.655 1.00 0.00 C ATOM 0 H LEU A 32 4.690 -5.013 -3.642 1.00 0.00 H new ATOM 0 HA LEU A 32 5.625 -3.220 -5.638 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.507 -4.993 -5.279 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.713 -3.432 -5.238 1.00 0.00 H new ATOM 0 HG LEU A 32 4.491 -3.307 -7.428 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.794 -5.239 -8.792 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.709 -5.742 -7.351 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.938 -5.916 -7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.407 -3.203 -8.744 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.494 -3.796 -7.336 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.306 -2.214 -7.268 1.00 0.00 H new ATOM 537 N ILE A 33 4.014 -1.969 -3.075 1.00 0.00 N ATOM 538 CA ILE A 33 3.642 -0.722 -2.412 1.00 0.00 C ATOM 539 C ILE A 33 4.879 0.094 -2.048 1.00 0.00 C ATOM 540 O ILE A 33 4.831 1.323 -2.006 1.00 0.00 O ATOM 541 CB ILE A 33 2.778 -0.971 -1.148 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.649 -1.208 0.094 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.843 -2.149 -1.367 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.793 0.020 0.969 1.00 0.00 C ATOM 0 H ILE A 33 3.887 -2.806 -2.506 1.00 0.00 H new ATOM 0 HA ILE A 33 3.040 -0.154 -3.122 1.00 0.00 H new ATOM 0 HB ILE A 33 2.184 -0.074 -0.973 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.217 -2.017 0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.638 -1.538 -0.222 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.244 -2.310 -0.470 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.185 -1.939 -2.210 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.428 -3.044 -1.578 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.420 -0.217 1.828 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.253 0.824 0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.809 0.338 1.315 1.00 0.00 H new ATOM 556 N ALA A 34 5.985 -0.597 -1.789 1.00 0.00 N ATOM 557 CA ALA A 34 7.236 0.066 -1.433 1.00 0.00 C ATOM 558 C ALA A 34 7.605 1.133 -2.461 1.00 0.00 C ATOM 559 O ALA A 34 8.281 2.112 -2.139 1.00 0.00 O ATOM 560 CB ALA A 34 8.355 -0.955 -1.302 1.00 0.00 C ATOM 0 H ALA A 34 6.041 -1.615 -1.819 1.00 0.00 H new ATOM 0 HA ALA A 34 7.096 0.560 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.282 -0.447 -1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.101 -1.676 -0.525 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.486 -1.475 -2.251 1.00 0.00 H new ATOM 566 N ASN A 35 7.155 0.940 -3.697 1.00 0.00 N ATOM 567 CA ASN A 35 7.434 1.887 -4.772 1.00 0.00 C ATOM 568 C ASN A 35 6.254 2.830 -5.002 1.00 0.00 C ATOM 569 O ASN A 35 6.328 3.737 -5.830 1.00 0.00 O ATOM 570 CB ASN A 35 7.760 1.138 -6.065 1.00 0.00 C ATOM 571 CG ASN A 35 8.809 1.848 -6.889 1.00 0.00 C ATOM 572 OD1 ASN A 35 8.529 2.359 -7.975 1.00 0.00 O ATOM 573 ND2 ASN A 35 10.039 1.881 -6.386 1.00 0.00 N ATOM 0 H ASN A 35 6.595 0.136 -3.979 1.00 0.00 H new ATOM 0 HA ASN A 35 8.295 2.485 -4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.109 0.134 -5.823 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.851 1.025 -6.656 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.789 2.340 -6.902 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.233 1.447 -5.484 1.00 0.00 H new ATOM 580 N ALA A 36 5.165 2.612 -4.265 1.00 0.00 N ATOM 581 CA ALA A 36 3.976 3.445 -4.389 1.00 0.00 C ATOM 582 C ALA A 36 4.320 4.922 -4.256 1.00 0.00 C ATOM 583 O ALA A 36 5.066 5.319 -3.362 1.00 0.00 O ATOM 584 CB ALA A 36 2.942 3.043 -3.347 1.00 0.00 C ATOM 0 H ALA A 36 5.085 1.864 -3.576 1.00 0.00 H new ATOM 0 HA ALA A 36 3.556 3.289 -5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.058 3.673 -3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.663 2.000 -3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.363 3.169 -2.349 1.00 0.00 H new ATOM 590 N LYS A 37 3.762 5.736 -5.146 1.00 0.00 N ATOM 591 CA LYS A 37 4.007 7.178 -5.120 1.00 0.00 C ATOM 592 C LYS A 37 2.812 7.913 -4.523 1.00 0.00 C ATOM 593 O LYS A 37 2.963 8.957 -3.890 1.00 0.00 O ATOM 594 CB LYS A 37 4.303 7.713 -6.527 1.00 0.00 C ATOM 595 CG LYS A 37 4.956 9.086 -6.525 1.00 0.00 C ATOM 596 CD LYS A 37 4.491 9.925 -7.704 1.00 0.00 C ATOM 597 CE LYS A 37 5.552 10.927 -8.127 1.00 0.00 C ATOM 598 NZ LYS A 37 5.097 11.773 -9.263 1.00 0.00 N ATOM 0 H LYS A 37 3.139 5.426 -5.892 1.00 0.00 H new ATOM 0 HA LYS A 37 4.881 7.357 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.954 7.010 -7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.372 7.762 -7.092 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.719 9.601 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.040 8.975 -6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.250 9.273 -8.543 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.576 10.453 -7.437 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.808 11.564 -7.280 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.460 10.395 -8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.850 12.443 -9.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.877 11.168 -10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.245 12.300 -8.984 1.00 0.00 H new ATOM 612 N THR A 38 1.622 7.354 -4.723 1.00 0.00 N ATOM 613 CA THR A 38 0.400 7.949 -4.200 1.00 0.00 C ATOM 614 C THR A 38 -0.071 7.198 -2.958 1.00 0.00 C ATOM 615 O THR A 38 0.035 5.974 -2.886 1.00 0.00 O ATOM 616 CB THR A 38 -0.697 7.939 -5.267 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.452 6.930 -6.229 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.825 9.255 -6.004 1.00 0.00 C ATOM 0 H THR A 38 1.480 6.489 -5.244 1.00 0.00 H new ATOM 0 HA THR A 38 0.612 8.982 -3.924 1.00 0.00 H new ATOM 0 HB THR A 38 -1.625 7.751 -4.726 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.165 6.939 -6.901 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.620 9.181 -6.746 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.064 10.048 -5.295 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.116 9.486 -6.503 1.00 0.00 H new ATOM 626 N VAL A 39 -0.586 7.938 -1.981 1.00 0.00 N ATOM 627 CA VAL A 39 -1.066 7.338 -0.741 1.00 0.00 C ATOM 628 C VAL A 39 -2.095 6.245 -1.016 1.00 0.00 C ATOM 629 O VAL A 39 -2.006 5.144 -0.473 1.00 0.00 O ATOM 630 CB VAL A 39 -1.689 8.393 0.193 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.613 9.308 0.758 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.753 9.198 -0.539 1.00 0.00 C ATOM 0 H VAL A 39 -0.682 8.953 -2.024 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.198 6.898 -0.250 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.168 7.876 1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.072 10.047 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.107 8.717 1.323 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.102 9.817 -0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.180 9.937 0.139 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.303 9.705 -1.392 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.539 8.529 -0.888 1.00 0.00 H new ATOM 642 N GLU A 40 -3.071 6.555 -1.864 1.00 0.00 N ATOM 643 CA GLU A 40 -4.117 5.599 -2.209 1.00 0.00 C ATOM 644 C GLU A 40 -3.523 4.340 -2.831 1.00 0.00 C ATOM 645 O GLU A 40 -3.872 3.223 -2.448 1.00 0.00 O ATOM 646 CB GLU A 40 -5.122 6.237 -3.171 1.00 0.00 C ATOM 647 CG GLU A 40 -6.560 6.168 -2.684 1.00 0.00 C ATOM 648 CD GLU A 40 -7.545 6.725 -3.695 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.201 7.716 -4.372 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.658 6.170 -3.808 1.00 0.00 O ATOM 0 H GLU A 40 -3.159 7.461 -2.325 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.633 5.316 -1.292 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.850 7.281 -3.327 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.051 5.741 -4.139 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.816 5.131 -2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.651 6.723 -1.750 1.00 0.00 H new ATOM 657 N GLY A 41 -2.625 4.527 -3.793 1.00 0.00 N ATOM 658 CA GLY A 41 -1.998 3.396 -4.456 1.00 0.00 C ATOM 659 C GLY A 41 -1.358 2.429 -3.478 1.00 0.00 C ATOM 660 O GLY A 41 -1.285 1.227 -3.740 1.00 0.00 O ATOM 0 H GLY A 41 -2.320 5.441 -4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.745 2.867 -5.048 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.240 3.760 -5.150 1.00 0.00 H new ATOM 664 N VAL A 42 -0.893 2.952 -2.351 1.00 0.00 N ATOM 665 CA VAL A 42 -0.254 2.122 -1.333 1.00 0.00 C ATOM 666 C VAL A 42 -1.300 1.384 -0.507 1.00 0.00 C ATOM 667 O VAL A 42 -1.272 0.157 -0.399 1.00 0.00 O ATOM 668 CB VAL A 42 0.650 2.952 -0.385 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.853 2.134 0.074 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.111 4.243 -1.047 1.00 0.00 C ATOM 0 H VAL A 42 -0.945 3.943 -2.117 1.00 0.00 H new ATOM 0 HA VAL A 42 0.373 1.405 -1.862 1.00 0.00 H new ATOM 0 HB VAL A 42 0.054 3.214 0.489 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.472 2.738 0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.508 1.247 0.606 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.440 1.832 -0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.743 4.801 -0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.678 4.008 -1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.243 4.846 -1.312 1.00 0.00 H new ATOM 680 N TRP A 43 -2.233 2.138 0.069 1.00 0.00 N ATOM 681 CA TRP A 43 -3.296 1.552 0.876 1.00 0.00 C ATOM 682 C TRP A 43 -4.130 0.580 0.046 1.00 0.00 C ATOM 683 O TRP A 43 -4.715 -0.363 0.576 1.00 0.00 O ATOM 684 CB TRP A 43 -4.202 2.648 1.448 1.00 0.00 C ATOM 685 CG TRP A 43 -3.494 3.593 2.368 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.173 4.898 2.123 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.024 3.304 3.682 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.525 5.435 3.211 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.423 4.473 4.183 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.053 2.165 4.483 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -1.855 4.532 5.454 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.491 2.221 5.745 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.899 3.399 6.219 1.00 0.00 C ATOM 0 H TRP A 43 -2.273 3.154 -0.009 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.833 1.007 1.698 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.637 3.214 0.624 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.027 2.181 1.985 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.395 5.430 1.210 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.178 6.391 3.283 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.507 1.253 4.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.397 5.439 5.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.509 1.344 6.375 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.468 3.413 7.209 1.00 0.00 H new ATOM 704 N THR A 44 -4.175 0.821 -1.263 1.00 0.00 N ATOM 705 CA THR A 44 -4.934 -0.030 -2.170 1.00 0.00 C ATOM 706 C THR A 44 -4.241 -1.372 -2.373 1.00 0.00 C ATOM 707 O THR A 44 -4.876 -2.423 -2.301 1.00 0.00 O ATOM 708 CB THR A 44 -5.119 0.672 -3.518 1.00 0.00 C ATOM 709 OG1 THR A 44 -5.784 1.912 -3.352 1.00 0.00 O ATOM 710 CG2 THR A 44 -5.916 -0.145 -4.513 1.00 0.00 C ATOM 0 H THR A 44 -3.695 1.598 -1.716 1.00 0.00 H new ATOM 0 HA THR A 44 -5.911 -0.215 -1.723 1.00 0.00 H new ATOM 0 HB THR A 44 -4.112 0.813 -3.910 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.199 2.535 -2.872 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.010 0.410 -5.447 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.404 -1.089 -4.702 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.908 -0.345 -4.108 1.00 0.00 H new ATOM 718 N LEU A 45 -2.936 -1.334 -2.631 1.00 0.00 N ATOM 719 CA LEU A 45 -2.168 -2.560 -2.848 1.00 0.00 C ATOM 720 C LEU A 45 -2.276 -3.504 -1.648 1.00 0.00 C ATOM 721 O LEU A 45 -2.618 -4.678 -1.803 1.00 0.00 O ATOM 722 CB LEU A 45 -0.699 -2.237 -3.145 1.00 0.00 C ATOM 723 CG LEU A 45 -0.447 -1.554 -4.491 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.986 -1.049 -4.579 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.756 -2.502 -5.640 1.00 0.00 C ATOM 0 H LEU A 45 -2.390 -0.475 -2.695 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.593 -3.067 -3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.316 -1.595 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.125 -3.163 -3.111 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.115 -0.696 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.143 -0.567 -5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.168 -0.330 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.674 -1.888 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.570 -1.997 -6.588 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.118 -3.383 -5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.801 -2.806 -5.590 1.00 0.00 H new ATOM 736 N LYS A 46 -1.992 -2.990 -0.450 1.00 0.00 N ATOM 737 CA LYS A 46 -2.070 -3.803 0.763 1.00 0.00 C ATOM 738 C LYS A 46 -3.489 -4.332 0.967 1.00 0.00 C ATOM 739 O LYS A 46 -3.702 -5.537 1.121 1.00 0.00 O ATOM 740 CB LYS A 46 -1.627 -2.999 1.994 1.00 0.00 C ATOM 741 CG LYS A 46 -2.006 -1.526 1.948 1.00 0.00 C ATOM 742 CD LYS A 46 -2.551 -1.051 3.286 1.00 0.00 C ATOM 743 CE LYS A 46 -4.071 -1.025 3.291 1.00 0.00 C ATOM 744 NZ LYS A 46 -4.623 -1.139 4.670 1.00 0.00 N ATOM 0 H LYS A 46 -1.708 -2.023 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.393 -4.649 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.067 -3.448 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.545 -3.081 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.133 -0.932 1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.754 -1.365 1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.195 -1.708 4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.168 -0.054 3.503 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.420 -0.098 2.836 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.450 -1.843 2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.556 -1.597 4.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.980 -1.710 5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.719 -0.190 5.085 1.00 0.00 H new ATOM 758 N ASP A 47 -4.458 -3.421 0.959 1.00 0.00 N ATOM 759 CA ASP A 47 -5.856 -3.790 1.137 1.00 0.00 C ATOM 760 C ASP A 47 -6.330 -4.689 -0.001 1.00 0.00 C ATOM 761 O ASP A 47 -7.234 -5.506 0.172 1.00 0.00 O ATOM 762 CB ASP A 47 -6.730 -2.536 1.208 1.00 0.00 C ATOM 763 CG ASP A 47 -8.184 -2.859 1.488 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.905 -3.231 0.537 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.603 -2.740 2.658 1.00 0.00 O ATOM 0 H ASP A 47 -4.299 -2.422 0.831 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.945 -4.341 2.073 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.351 -1.876 1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.657 -1.992 0.267 1.00 0.00 H new ATOM 770 N GLU A 48 -5.708 -4.531 -1.167 1.00 0.00 N ATOM 771 CA GLU A 48 -6.062 -5.329 -2.333 1.00 0.00 C ATOM 772 C GLU A 48 -5.812 -6.805 -2.066 1.00 0.00 C ATOM 773 O GLU A 48 -6.558 -7.665 -2.532 1.00 0.00 O ATOM 774 CB GLU A 48 -5.260 -4.875 -3.553 1.00 0.00 C ATOM 775 CG GLU A 48 -6.015 -3.909 -4.454 1.00 0.00 C ATOM 776 CD GLU A 48 -5.166 -3.397 -5.601 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.116 -2.777 -5.332 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.550 -3.617 -6.768 1.00 0.00 O ATOM 0 H GLU A 48 -4.958 -3.858 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.123 -5.186 -2.536 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.339 -4.399 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.972 -5.751 -4.134 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.898 -4.406 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.366 -3.064 -3.861 1.00 0.00 H new ATOM 785 N ILE A 49 -4.760 -7.093 -1.307 1.00 0.00 N ATOM 786 CA ILE A 49 -4.420 -8.471 -0.975 1.00 0.00 C ATOM 787 C ILE A 49 -5.341 -9.002 0.116 1.00 0.00 C ATOM 788 O ILE A 49 -5.694 -10.181 0.123 1.00 0.00 O ATOM 789 CB ILE A 49 -2.959 -8.615 -0.500 1.00 0.00 C ATOM 790 CG1 ILE A 49 -2.028 -7.689 -1.282 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.508 -10.060 -0.636 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.184 -6.804 -0.392 1.00 0.00 C ATOM 0 H ILE A 49 -4.131 -6.394 -0.912 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.545 -9.050 -1.890 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.912 -8.325 0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.373 -8.291 -1.912 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.623 -7.063 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.476 -10.152 -0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.147 -10.700 -0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.577 -10.366 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.545 -6.171 -1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.834 -6.178 0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.564 -7.424 0.255 1.00 0.00 H new ATOM 804 N LYS A 50 -5.727 -8.127 1.039 1.00 0.00 N ATOM 805 CA LYS A 50 -6.609 -8.517 2.135 1.00 0.00 C ATOM 806 C LYS A 50 -7.939 -9.040 1.601 1.00 0.00 C ATOM 807 O LYS A 50 -8.443 -10.065 2.058 1.00 0.00 O ATOM 808 CB LYS A 50 -6.855 -7.336 3.075 1.00 0.00 C ATOM 809 CG LYS A 50 -5.581 -6.656 3.546 1.00 0.00 C ATOM 810 CD LYS A 50 -4.623 -7.649 4.184 1.00 0.00 C ATOM 811 CE LYS A 50 -3.430 -6.947 4.813 1.00 0.00 C ATOM 812 NZ LYS A 50 -2.160 -7.689 4.575 1.00 0.00 N ATOM 0 H LYS A 50 -5.445 -7.147 1.051 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.118 -9.315 2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.481 -6.603 2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.413 -7.685 3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.093 -6.170 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.829 -5.875 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.149 -8.227 4.944 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.275 -8.356 3.431 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.344 -5.940 4.404 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.594 -6.843 5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.355 -7.107 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.171 -8.578 5.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.066 -7.900 3.561 1.00 0.00 H new ATOM 826 N THR A 51 -8.499 -8.328 0.629 1.00 0.00 N ATOM 827 CA THR A 51 -9.772 -8.721 0.031 1.00 0.00 C ATOM 828 C THR A 51 -9.593 -9.928 -0.886 1.00 0.00 C ATOM 829 O THR A 51 -10.500 -10.746 -1.033 1.00 0.00 O ATOM 830 CB THR A 51 -10.372 -7.553 -0.754 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.519 -7.179 -1.822 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.613 -6.323 0.094 1.00 0.00 C ATOM 0 H THR A 51 -8.093 -7.477 0.238 1.00 0.00 H new ATOM 0 HA THR A 51 -10.454 -8.997 0.836 1.00 0.00 H new ATOM 0 HB THR A 51 -11.333 -7.913 -1.122 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.662 -7.647 -1.735 1.00 0.00 H new ATOM 0 HG21 THR A 51 -11.039 -5.533 -0.524 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.305 -6.567 0.900 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.668 -5.982 0.518 1.00 0.00 H new