USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 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 47 LYS NZ :NH3+ 160:sc= 1.88 (180deg=0.52) USER MOD Set 1.2: A 53 TYR OH : rot 180:sc= 0.0591 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0931 K(o=-0.093,f=-0.83) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.359 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.336 X(o=-0.34,f=0.068) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.11) USER MOD Single : A 51 ASN : amide:sc= -0.951 X(o=-0.95,f=-0.69) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot -140:sc= -0.337 USER MOD Single : A 63 GLN : amide:sc= -0.44 X(o=-0.44,f=-0.83) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.255 K(o=-0.26,f=-2) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.293 -7.774 3.380 1.00 0.00 N ATOM 219 CA TYR A 17 1.094 -6.390 2.965 1.00 0.00 C ATOM 220 C TYR A 17 -0.282 -6.204 2.332 1.00 0.00 C ATOM 221 O TYR A 17 -0.841 -7.132 1.750 1.00 0.00 O ATOM 222 CB TYR A 17 2.183 -5.970 1.976 1.00 0.00 C ATOM 223 CG TYR A 17 3.513 -5.673 2.632 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.319 -6.699 3.109 1.00 0.00 C ATOM 225 CD2 TYR A 17 3.964 -4.366 2.773 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.534 -6.432 3.709 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.178 -4.090 3.369 1.00 0.00 C ATOM 228 CZ TYR A 17 5.960 -5.126 3.837 1.00 0.00 C ATOM 229 OH TYR A 17 7.171 -4.856 4.432 1.00 0.00 O ATOM 0 HA TYR A 17 1.155 -5.759 3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.319 -6.762 1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.849 -5.085 1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.990 -7.723 3.009 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.354 -3.552 2.410 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.148 -7.241 4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.514 -3.068 3.469 1.00 0.00 H new ATOM 0 HH TYR A 17 7.322 -3.888 4.442 1.00 0.00 H new ATOM 239 N GLY A 18 -0.822 -4.994 2.451 1.00 0.00 N ATOM 240 CA GLY A 18 -2.127 -4.705 1.885 1.00 0.00 C ATOM 241 C GLY A 18 -2.087 -4.566 0.377 1.00 0.00 C ATOM 242 O GLY A 18 -1.013 -4.480 -0.216 1.00 0.00 O ATOM 0 H GLY A 18 -0.379 -4.209 2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.821 -5.501 2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.513 -3.784 2.322 1.00 0.00 H new ATOM 246 N GLU A 19 -3.262 -4.545 -0.245 1.00 0.00 N ATOM 247 CA GLU A 19 -3.356 -4.417 -1.694 1.00 0.00 C ATOM 248 C GLU A 19 -4.314 -3.293 -2.081 1.00 0.00 C ATOM 249 O GLU A 19 -5.448 -3.239 -1.607 1.00 0.00 O ATOM 250 CB GLU A 19 -3.823 -5.736 -2.316 1.00 0.00 C ATOM 251 CG GLU A 19 -3.764 -5.748 -3.834 1.00 0.00 C ATOM 252 CD GLU A 19 -4.058 -7.116 -4.419 1.00 0.00 C ATOM 253 OE1 GLU A 19 -3.233 -8.033 -4.225 1.00 0.00 O ATOM 254 OE2 GLU A 19 -5.114 -7.268 -5.069 1.00 0.00 O ATOM 0 H GLU A 19 -4.161 -4.615 0.232 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.365 -4.174 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.206 -6.548 -1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.847 -5.935 -1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.481 -5.027 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.775 -5.423 -4.158 1.00 0.00 H new ATOM 261 N ALA A 20 -3.847 -2.397 -2.945 1.00 0.00 N ATOM 262 CA ALA A 20 -4.660 -1.275 -3.396 1.00 0.00 C ATOM 263 C ALA A 20 -4.391 -0.957 -4.863 1.00 0.00 C ATOM 264 O ALA A 20 -3.310 -1.239 -5.381 1.00 0.00 O ATOM 265 CB ALA A 20 -4.397 -0.051 -2.532 1.00 0.00 C ATOM 0 H ALA A 20 -2.910 -2.427 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.709 -1.556 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.011 0.779 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.647 -0.277 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.344 0.223 -2.600 1.00 0.00 H new ATOM 271 N VAL A 21 -5.379 -0.367 -5.527 1.00 0.00 N ATOM 272 CA VAL A 21 -5.249 -0.010 -6.935 1.00 0.00 C ATOM 273 C VAL A 21 -5.629 1.447 -7.170 1.00 0.00 C ATOM 274 O VAL A 21 -6.702 1.892 -6.764 1.00 0.00 O ATOM 275 CB VAL A 21 -6.127 -0.908 -7.826 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.105 -0.417 -9.265 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.668 -2.356 -7.740 1.00 0.00 C ATOM 0 H VAL A 21 -6.279 -0.126 -5.113 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.203 -0.157 -7.203 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.154 -0.855 -7.465 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.731 -1.064 -9.880 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.486 0.603 -9.307 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.082 -0.438 -9.641 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.300 -2.976 -8.376 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.633 -2.430 -8.074 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.742 -2.700 -6.709 1.00 0.00 H new ATOM 287 N ALA A 22 -4.742 2.187 -7.827 1.00 0.00 N ATOM 288 CA ALA A 22 -4.985 3.594 -8.119 1.00 0.00 C ATOM 289 C ALA A 22 -6.202 3.765 -9.021 1.00 0.00 C ATOM 290 O ALA A 22 -6.242 3.234 -10.131 1.00 0.00 O ATOM 291 CB ALA A 22 -3.756 4.220 -8.761 1.00 0.00 C ATOM 0 H ALA A 22 -3.847 1.835 -8.167 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.189 4.105 -7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.952 5.271 -8.974 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.909 4.139 -8.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.525 3.699 -9.690 1.00 0.00 H new ATOM 297 N GLN A 23 -7.192 4.509 -8.538 1.00 0.00 N ATOM 298 CA GLN A 23 -8.411 4.748 -9.302 1.00 0.00 C ATOM 299 C GLN A 23 -8.366 6.110 -9.987 1.00 0.00 C ATOM 300 O GLN A 23 -8.854 6.270 -11.105 1.00 0.00 O ATOM 301 CB GLN A 23 -9.635 4.663 -8.389 1.00 0.00 C ATOM 302 CG GLN A 23 -10.036 3.239 -8.039 1.00 0.00 C ATOM 303 CD GLN A 23 -10.567 2.471 -9.234 1.00 0.00 C ATOM 304 OE1 GLN A 23 -11.177 3.048 -10.135 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.337 1.163 -9.247 1.00 0.00 N ATOM 0 H GLN A 23 -7.174 4.956 -7.622 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.485 3.978 -10.070 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.430 5.210 -7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.475 5.159 -8.875 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.174 2.713 -7.628 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.797 3.261 -7.259 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.827 0.727 -8.479 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.670 0.594 -10.025 1.00 0.00 H new ATOM 314 N TYR A 24 -7.777 7.089 -9.308 1.00 0.00 N ATOM 315 CA TYR A 24 -7.671 8.437 -9.849 1.00 0.00 C ATOM 316 C TYR A 24 -6.233 8.942 -9.777 1.00 0.00 C ATOM 317 O TYR A 24 -5.527 8.705 -8.796 1.00 0.00 O ATOM 318 CB TYR A 24 -8.595 9.389 -9.088 1.00 0.00 C ATOM 319 CG TYR A 24 -10.023 8.900 -8.996 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.389 7.936 -8.065 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.007 9.404 -9.838 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.692 7.486 -7.977 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.312 8.961 -9.756 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.651 8.001 -8.824 1.00 0.00 C ATOM 325 OH TYR A 24 -13.950 7.558 -8.739 1.00 0.00 O ATOM 0 H TYR A 24 -7.366 6.973 -8.382 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.974 8.405 -10.895 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.204 9.535 -8.081 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.584 10.363 -9.578 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.642 7.531 -7.398 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.746 10.155 -10.569 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -11.959 6.735 -7.249 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.064 9.364 -10.418 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.498 8.023 -9.405 1.00 0.00 H new ATOM 335 N THR A 25 -5.804 9.640 -10.824 1.00 0.00 N ATOM 336 CA THR A 25 -4.451 10.178 -10.881 1.00 0.00 C ATOM 337 C THR A 25 -4.238 11.248 -9.817 1.00 0.00 C ATOM 338 O THR A 25 -4.851 12.315 -9.864 1.00 0.00 O ATOM 339 CB THR A 25 -4.143 10.779 -12.266 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.383 9.806 -13.288 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.701 11.256 -12.341 1.00 0.00 C ATOM 0 H THR A 25 -6.375 9.846 -11.644 1.00 0.00 H new ATOM 0 HA THR A 25 -3.773 9.345 -10.695 1.00 0.00 H new ATOM 0 HB THR A 25 -4.800 11.635 -12.419 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.186 10.197 -14.165 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.508 11.676 -13.328 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.530 12.019 -11.582 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.030 10.415 -12.167 1.00 0.00 H new ATOM 349 N PHE A 26 -3.367 10.957 -8.857 1.00 0.00 N ATOM 350 CA PHE A 26 -3.074 11.895 -7.780 1.00 0.00 C ATOM 351 C PHE A 26 -1.814 12.699 -8.086 1.00 0.00 C ATOM 352 O PHE A 26 -1.060 12.370 -9.001 1.00 0.00 O ATOM 353 CB PHE A 26 -2.906 11.148 -6.455 1.00 0.00 C ATOM 354 CG PHE A 26 -2.522 12.038 -5.309 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.474 12.812 -4.666 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.208 12.100 -4.873 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.122 13.633 -3.611 1.00 0.00 C ATOM 358 CE2 PHE A 26 -0.851 12.919 -3.818 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.810 13.686 -3.186 1.00 0.00 C ATOM 0 H PHE A 26 -2.851 10.079 -8.803 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.913 12.586 -7.696 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.839 10.640 -6.213 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.145 10.377 -6.576 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.503 12.774 -4.993 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.454 11.502 -5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -3.874 14.233 -3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.177 12.959 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.534 14.326 -2.361 1.00 0.00 H new ATOM 369 N LYS A 27 -1.593 13.757 -7.314 1.00 0.00 N ATOM 370 CA LYS A 27 -0.425 14.610 -7.499 1.00 0.00 C ATOM 371 C LYS A 27 0.076 15.147 -6.162 1.00 0.00 C ATOM 372 O LYS A 27 -0.675 15.770 -5.412 1.00 0.00 O ATOM 373 CB LYS A 27 -0.761 15.774 -8.435 1.00 0.00 C ATOM 374 CG LYS A 27 0.426 16.671 -8.739 1.00 0.00 C ATOM 375 CD LYS A 27 -0.012 18.102 -9.009 1.00 0.00 C ATOM 376 CE LYS A 27 1.144 18.952 -9.514 1.00 0.00 C ATOM 377 NZ LYS A 27 1.924 19.548 -8.394 1.00 0.00 N ATOM 0 H LYS A 27 -2.208 14.045 -6.553 1.00 0.00 H new ATOM 0 HA LYS A 27 0.365 14.008 -7.947 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.154 15.375 -9.370 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.553 16.373 -7.986 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.121 16.654 -7.899 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.963 16.284 -9.605 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.816 18.105 -9.745 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.415 18.539 -8.095 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.803 18.340 -10.130 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.759 19.747 -10.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.703 20.120 -8.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.301 20.152 -7.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.313 18.789 -7.799 1.00 0.00 H new ATOM 391 N GLY A 28 1.350 14.903 -5.870 1.00 0.00 N ATOM 392 CA GLY A 28 1.928 15.369 -4.624 1.00 0.00 C ATOM 393 C GLY A 28 3.411 15.659 -4.746 1.00 0.00 C ATOM 394 O GLY A 28 4.189 14.793 -5.142 1.00 0.00 O ATOM 0 H GLY A 28 1.992 14.391 -6.475 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.410 16.272 -4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.770 14.618 -3.850 1.00 0.00 H new ATOM 398 N ASP A 29 3.802 16.883 -4.406 1.00 0.00 N ATOM 399 CA ASP A 29 5.202 17.286 -4.480 1.00 0.00 C ATOM 400 C ASP A 29 5.927 16.975 -3.175 1.00 0.00 C ATOM 401 O ASP A 29 7.099 16.597 -3.177 1.00 0.00 O ATOM 402 CB ASP A 29 5.308 18.779 -4.795 1.00 0.00 C ATOM 403 CG ASP A 29 6.736 19.212 -5.068 1.00 0.00 C ATOM 404 OD1 ASP A 29 7.594 19.018 -4.182 1.00 0.00 O ATOM 405 OD2 ASP A 29 6.995 19.746 -6.167 1.00 0.00 O ATOM 0 H ASP A 29 3.170 17.613 -4.077 1.00 0.00 H new ATOM 0 HA ASP A 29 5.676 16.719 -5.281 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.689 19.009 -5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.911 19.353 -3.958 1.00 0.00 H new ATOM 410 N LEU A 30 5.222 17.139 -2.060 1.00 0.00 N ATOM 411 CA LEU A 30 5.798 16.876 -0.746 1.00 0.00 C ATOM 412 C LEU A 30 6.250 15.425 -0.629 1.00 0.00 C ATOM 413 O LEU A 30 5.607 14.520 -1.160 1.00 0.00 O ATOM 414 CB LEU A 30 4.782 17.196 0.352 1.00 0.00 C ATOM 415 CG LEU A 30 4.261 18.634 0.385 1.00 0.00 C ATOM 416 CD1 LEU A 30 3.065 18.746 1.320 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.364 19.591 0.812 1.00 0.00 C ATOM 0 H LEU A 30 4.252 17.453 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 30 6.670 17.519 -0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.931 16.525 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.237 16.973 1.317 1.00 0.00 H new ATOM 0 HG LEU A 30 3.939 18.907 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.707 19.776 1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.268 18.089 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.362 18.454 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.975 20.609 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.716 19.319 1.807 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.192 19.531 0.105 1.00 0.00 H new ATOM 429 N GLU A 31 7.359 15.210 0.073 1.00 0.00 N ATOM 430 CA GLU A 31 7.895 13.866 0.260 1.00 0.00 C ATOM 431 C GLU A 31 6.802 12.903 0.717 1.00 0.00 C ATOM 432 O GLU A 31 6.559 11.878 0.082 1.00 0.00 O ATOM 433 CB GLU A 31 9.033 13.886 1.283 1.00 0.00 C ATOM 434 CG GLU A 31 9.928 12.659 1.221 1.00 0.00 C ATOM 435 CD GLU A 31 11.207 12.829 2.017 1.00 0.00 C ATOM 436 OE1 GLU A 31 12.184 13.375 1.464 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.229 12.417 3.196 1.00 0.00 O ATOM 0 H GLU A 31 7.903 15.948 0.521 1.00 0.00 H new ATOM 0 HA GLU A 31 8.283 13.520 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.640 14.777 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.609 13.966 2.284 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.381 11.795 1.599 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.177 12.448 0.181 1.00 0.00 H new ATOM 444 N VAL A 32 6.148 13.243 1.823 1.00 0.00 N ATOM 445 CA VAL A 32 5.082 12.409 2.366 1.00 0.00 C ATOM 446 C VAL A 32 3.956 12.229 1.353 1.00 0.00 C ATOM 447 O VAL A 32 3.150 11.305 1.465 1.00 0.00 O ATOM 448 CB VAL A 32 4.502 13.012 3.659 1.00 0.00 C ATOM 449 CG1 VAL A 32 5.510 12.909 4.794 1.00 0.00 C ATOM 450 CG2 VAL A 32 4.085 14.457 3.434 1.00 0.00 C ATOM 0 H VAL A 32 6.337 14.089 2.360 1.00 0.00 H new ATOM 0 HA VAL A 32 5.523 11.438 2.592 1.00 0.00 H new ATOM 0 HB VAL A 32 3.615 12.443 3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.083 13.340 5.700 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.753 11.861 4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.416 13.452 4.526 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.678 14.866 4.358 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.952 15.043 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.326 14.499 2.653 1.00 0.00 H new ATOM 460 N GLU A 33 3.908 13.117 0.365 1.00 0.00 N ATOM 461 CA GLU A 33 2.881 13.055 -0.667 1.00 0.00 C ATOM 462 C GLU A 33 3.383 12.292 -1.890 1.00 0.00 C ATOM 463 O GLU A 33 4.187 12.805 -2.669 1.00 0.00 O ATOM 464 CB GLU A 33 2.451 14.466 -1.074 1.00 0.00 C ATOM 465 CG GLU A 33 1.891 15.287 0.075 1.00 0.00 C ATOM 466 CD GLU A 33 0.458 14.924 0.408 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.209 13.755 0.767 1.00 0.00 O ATOM 468 OE2 GLU A 33 -0.416 15.812 0.311 1.00 0.00 O ATOM 0 H GLU A 33 4.568 13.887 0.258 1.00 0.00 H new ATOM 0 HA GLU A 33 2.022 12.524 -0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.307 14.989 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.698 14.395 -1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.513 15.141 0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.944 16.345 -0.180 1.00 0.00 H new ATOM 475 N LEU A 34 2.903 11.063 -2.050 1.00 0.00 N ATOM 476 CA LEU A 34 3.303 10.227 -3.177 1.00 0.00 C ATOM 477 C LEU A 34 2.337 10.393 -4.347 1.00 0.00 C ATOM 478 O LEU A 34 1.137 10.585 -4.153 1.00 0.00 O ATOM 479 CB LEU A 34 3.360 8.759 -2.752 1.00 0.00 C ATOM 480 CG LEU A 34 3.437 7.736 -3.886 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.841 7.690 -4.469 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.019 6.359 -3.392 1.00 0.00 C ATOM 0 H LEU A 34 2.237 10.624 -1.414 1.00 0.00 H new ATOM 0 HA LEU A 34 4.294 10.544 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.227 8.622 -2.106 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.477 8.541 -2.151 1.00 0.00 H new ATOM 0 HG LEU A 34 2.748 8.043 -4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.877 6.957 -5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.105 8.672 -4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.549 7.408 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.080 5.644 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.683 6.044 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.994 6.401 -3.022 1.00 0.00 H new ATOM 494 N SER A 35 2.870 10.316 -5.562 1.00 0.00 N ATOM 495 CA SER A 35 2.057 10.459 -6.764 1.00 0.00 C ATOM 496 C SER A 35 1.912 9.123 -7.484 1.00 0.00 C ATOM 497 O SER A 35 2.827 8.298 -7.478 1.00 0.00 O ATOM 498 CB SER A 35 2.678 11.494 -7.705 1.00 0.00 C ATOM 499 OG SER A 35 3.012 12.681 -7.009 1.00 0.00 O ATOM 0 H SER A 35 3.861 10.155 -5.740 1.00 0.00 H new ATOM 0 HA SER A 35 1.066 10.799 -6.464 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.572 11.078 -8.170 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.979 11.725 -8.509 1.00 0.00 H new ATOM 0 HG SER A 35 3.408 13.325 -7.632 1.00 0.00 H new ATOM 505 N PHE A 36 0.755 8.914 -8.105 1.00 0.00 N ATOM 506 CA PHE A 36 0.489 7.676 -8.830 1.00 0.00 C ATOM 507 C PHE A 36 -0.626 7.876 -9.853 1.00 0.00 C ATOM 508 O PHE A 36 -1.456 8.774 -9.716 1.00 0.00 O ATOM 509 CB PHE A 36 0.107 6.562 -7.854 1.00 0.00 C ATOM 510 CG PHE A 36 -1.012 6.935 -6.924 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.276 7.218 -7.419 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.802 7.004 -5.557 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.308 7.561 -6.566 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.830 7.346 -4.700 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.084 7.626 -5.205 1.00 0.00 C ATOM 0 H PHE A 36 -0.013 9.585 -8.121 1.00 0.00 H new ATOM 0 HA PHE A 36 1.398 7.390 -9.359 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.183 5.677 -8.421 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.983 6.291 -7.265 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.456 7.170 -8.483 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.177 6.788 -5.156 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.288 7.778 -6.963 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.653 7.394 -3.636 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.888 7.895 -4.537 1.00 0.00 H new ATOM 525 N ARG A 37 -0.636 7.031 -10.880 1.00 0.00 N ATOM 526 CA ARG A 37 -1.646 7.115 -11.927 1.00 0.00 C ATOM 527 C ARG A 37 -2.559 5.892 -11.901 1.00 0.00 C ATOM 528 O ARG A 37 -2.129 4.790 -11.559 1.00 0.00 O ATOM 529 CB ARG A 37 -0.979 7.238 -13.299 1.00 0.00 C ATOM 530 CG ARG A 37 -0.600 8.663 -13.665 1.00 0.00 C ATOM 531 CD ARG A 37 0.024 8.735 -15.050 1.00 0.00 C ATOM 532 NE ARG A 37 -0.984 8.883 -16.097 1.00 0.00 N ATOM 533 CZ ARG A 37 -1.602 7.858 -16.673 1.00 0.00 C ATOM 534 NH1 ARG A 37 -1.317 6.616 -16.305 1.00 0.00 N ATOM 535 NH2 ARG A 37 -2.507 8.074 -17.618 1.00 0.00 N ATOM 0 H ARG A 37 0.044 6.281 -11.008 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.251 8.003 -11.744 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -0.083 6.617 -13.315 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -1.654 6.844 -14.059 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.486 9.297 -13.631 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.101 9.055 -12.928 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.717 9.575 -15.092 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.607 7.832 -15.233 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.227 9.825 -16.403 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.622 6.446 -15.578 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.793 5.831 -16.749 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.729 9.028 -17.903 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.981 7.286 -18.060 1.00 0.00 H new ATOM 549 N LYS A 38 -3.820 6.093 -12.266 1.00 0.00 N ATOM 550 CA LYS A 38 -4.794 5.009 -12.285 1.00 0.00 C ATOM 551 C LYS A 38 -4.194 3.750 -12.903 1.00 0.00 C ATOM 552 O LYS A 38 -3.642 3.789 -14.002 1.00 0.00 O ATOM 553 CB LYS A 38 -6.040 5.430 -13.067 1.00 0.00 C ATOM 554 CG LYS A 38 -7.158 4.402 -13.029 1.00 0.00 C ATOM 555 CD LYS A 38 -8.250 4.728 -14.034 1.00 0.00 C ATOM 556 CE LYS A 38 -9.589 4.142 -13.612 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.755 2.740 -14.084 1.00 0.00 N ATOM 0 H LYS A 38 -4.192 6.998 -12.553 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.076 4.788 -11.255 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.411 6.373 -12.664 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.762 5.614 -14.105 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.751 3.413 -13.240 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.584 4.364 -12.027 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.341 5.809 -14.136 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.973 4.337 -15.013 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.672 4.171 -12.526 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.396 4.757 -14.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.680 2.377 -13.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.701 2.715 -15.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.000 2.147 -13.684 1.00 0.00 H new ATOM 571 N GLY A 39 -4.309 2.634 -12.190 1.00 0.00 N ATOM 572 CA GLY A 39 -3.774 1.379 -12.685 1.00 0.00 C ATOM 573 C GLY A 39 -2.564 0.914 -11.899 1.00 0.00 C ATOM 574 O GLY A 39 -2.442 -0.268 -11.578 1.00 0.00 O ATOM 0 H GLY A 39 -4.763 2.576 -11.278 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.549 0.614 -12.639 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.500 1.493 -13.734 1.00 0.00 H new ATOM 578 N GLU A 40 -1.667 1.844 -11.591 1.00 0.00 N ATOM 579 CA GLU A 40 -0.459 1.522 -10.840 1.00 0.00 C ATOM 580 C GLU A 40 -0.787 0.655 -9.628 1.00 0.00 C ATOM 581 O GLU A 40 -1.867 0.767 -9.045 1.00 0.00 O ATOM 582 CB GLU A 40 0.245 2.803 -10.388 1.00 0.00 C ATOM 583 CG GLU A 40 1.148 3.408 -11.451 1.00 0.00 C ATOM 584 CD GLU A 40 2.287 4.215 -10.858 1.00 0.00 C ATOM 585 OE1 GLU A 40 2.918 3.731 -9.895 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.545 5.331 -11.356 1.00 0.00 O ATOM 0 H GLU A 40 -1.753 2.827 -11.850 1.00 0.00 H new ATOM 0 HA GLU A 40 0.207 0.962 -11.497 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.506 3.538 -10.100 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.838 2.588 -9.499 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.557 2.611 -12.072 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.555 4.048 -12.104 1.00 0.00 H new ATOM 593 N HIS A 41 0.150 -0.210 -9.255 1.00 0.00 N ATOM 594 CA HIS A 41 -0.039 -1.096 -8.112 1.00 0.00 C ATOM 595 C HIS A 41 0.776 -0.619 -6.913 1.00 0.00 C ATOM 596 O HIS A 41 1.989 -0.824 -6.856 1.00 0.00 O ATOM 597 CB HIS A 41 0.360 -2.526 -8.478 1.00 0.00 C ATOM 598 CG HIS A 41 -0.758 -3.324 -9.078 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.077 -4.600 -8.664 1.00 0.00 N ATOM 600 CD2 HIS A 41 -1.632 -3.019 -10.065 1.00 0.00 C ATOM 601 CE1 HIS A 41 -2.100 -5.046 -9.373 1.00 0.00 C ATOM 602 NE2 HIS A 41 -2.455 -4.106 -10.229 1.00 0.00 N ATOM 0 H HIS A 41 1.048 -0.317 -9.727 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.095 -1.079 -7.841 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.191 -2.494 -9.182 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.719 -3.035 -7.583 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.674 -2.094 -10.620 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.566 -6.015 -9.269 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.217 -4.176 -10.903 1.00 0.00 H new ATOM 611 N ILE A 42 0.103 0.016 -5.961 1.00 0.00 N ATOM 612 CA ILE A 42 0.765 0.522 -4.765 1.00 0.00 C ATOM 613 C ILE A 42 0.646 -0.469 -3.611 1.00 0.00 C ATOM 614 O ILE A 42 -0.458 -0.822 -3.195 1.00 0.00 O ATOM 615 CB ILE A 42 0.180 1.877 -4.327 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.089 2.827 -5.522 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.028 2.487 -3.221 1.00 0.00 C ATOM 618 CD1 ILE A 42 -1.046 3.823 -5.417 1.00 0.00 C ATOM 0 H ILE A 42 -0.901 0.193 -5.994 1.00 0.00 H new ATOM 0 HA ILE A 42 1.816 0.656 -5.019 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.825 1.714 -3.939 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.030 3.369 -5.617 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.035 2.241 -6.433 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.602 3.445 -2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.046 1.814 -2.364 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.044 2.640 -3.584 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.050 4.464 -6.298 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.994 3.289 -5.352 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.912 4.434 -4.524 1.00 0.00 H new ATOM 630 N CYS A 43 1.788 -0.910 -3.097 1.00 0.00 N ATOM 631 CA CYS A 43 1.812 -1.858 -1.990 1.00 0.00 C ATOM 632 C CYS A 43 1.664 -1.139 -0.653 1.00 0.00 C ATOM 633 O CYS A 43 2.524 -0.348 -0.263 1.00 0.00 O ATOM 634 CB CYS A 43 3.113 -2.663 -2.007 1.00 0.00 C ATOM 635 SG CYS A 43 2.974 -4.308 -1.270 1.00 0.00 S ATOM 0 H CYS A 43 2.710 -0.626 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 43 0.970 -2.539 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.450 -2.766 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.881 -2.102 -1.475 1.00 0.00 H new ATOM 0 HG CYS A 43 4.124 -4.911 -1.334 1.00 0.00 H new ATOM 641 N LEU A 44 0.567 -1.415 0.044 1.00 0.00 N ATOM 642 CA LEU A 44 0.304 -0.792 1.336 1.00 0.00 C ATOM 643 C LEU A 44 1.271 -1.311 2.397 1.00 0.00 C ATOM 644 O LEU A 44 1.157 -2.450 2.850 1.00 0.00 O ATOM 645 CB LEU A 44 -1.138 -1.060 1.769 1.00 0.00 C ATOM 646 CG LEU A 44 -2.228 -0.539 0.832 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.586 -1.093 1.234 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.249 0.982 0.829 1.00 0.00 C ATOM 0 H LEU A 44 -0.155 -2.066 -0.264 1.00 0.00 H new ATOM 0 HA LEU A 44 0.451 0.283 1.231 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.268 -2.136 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.289 -0.615 2.753 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.004 -0.880 -0.179 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.350 -0.712 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.565 -2.182 1.181 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.818 -0.783 2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.031 1.334 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.447 1.345 1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.284 1.359 0.491 1.00 0.00 H new ATOM 660 N ILE A 45 2.220 -0.466 2.788 1.00 0.00 N ATOM 661 CA ILE A 45 3.203 -0.839 3.798 1.00 0.00 C ATOM 662 C ILE A 45 2.571 -0.899 5.184 1.00 0.00 C ATOM 663 O ILE A 45 2.542 -1.954 5.819 1.00 0.00 O ATOM 664 CB ILE A 45 4.382 0.151 3.827 1.00 0.00 C ATOM 665 CG1 ILE A 45 5.058 0.213 2.455 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.384 -0.250 4.899 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.969 1.408 2.283 1.00 0.00 C ATOM 0 H ILE A 45 2.329 0.480 2.421 1.00 0.00 H new ATOM 0 HA ILE A 45 3.575 -1.827 3.527 1.00 0.00 H new ATOM 0 HB ILE A 45 3.999 1.143 4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.636 -0.699 2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.290 0.237 1.682 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.212 0.459 4.907 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.895 -0.248 5.873 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.765 -1.249 4.686 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.413 1.387 1.288 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.393 2.325 2.403 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.759 1.375 3.034 1.00 0.00 H new ATOM 679 N ARG A 46 2.065 0.238 5.648 1.00 0.00 N ATOM 680 CA ARG A 46 1.432 0.314 6.959 1.00 0.00 C ATOM 681 C ARG A 46 0.506 1.524 7.047 1.00 0.00 C ATOM 682 O ARG A 46 0.959 2.669 7.037 1.00 0.00 O ATOM 683 CB ARG A 46 2.494 0.391 8.057 1.00 0.00 C ATOM 684 CG ARG A 46 3.553 1.452 7.807 1.00 0.00 C ATOM 685 CD ARG A 46 4.624 1.436 8.887 1.00 0.00 C ATOM 686 NE ARG A 46 5.727 0.540 8.550 1.00 0.00 N ATOM 687 CZ ARG A 46 6.705 0.860 7.710 1.00 0.00 C ATOM 688 NH1 ARG A 46 6.715 2.050 7.124 1.00 0.00 N ATOM 689 NH2 ARG A 46 7.673 -0.009 7.455 1.00 0.00 N ATOM 0 H ARG A 46 2.081 1.120 5.136 1.00 0.00 H new ATOM 0 HA ARG A 46 0.837 -0.588 7.100 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.005 0.595 9.010 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.980 -0.580 8.150 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.014 1.285 6.833 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.084 2.435 7.773 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.008 2.446 9.032 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.180 1.125 9.833 1.00 0.00 H new ATOM 0 HE ARG A 46 5.747 -0.383 8.984 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.971 2.720 7.318 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.467 2.295 6.479 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.668 -0.925 7.904 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.423 0.238 6.810 1.00 0.00 H new ATOM 703 N LYS A 47 -0.794 1.262 7.134 1.00 0.00 N ATOM 704 CA LYS A 47 -1.786 2.328 7.224 1.00 0.00 C ATOM 705 C LYS A 47 -1.278 3.470 8.097 1.00 0.00 C ATOM 706 O LYS A 47 -0.948 3.273 9.266 1.00 0.00 O ATOM 707 CB LYS A 47 -3.099 1.784 7.790 1.00 0.00 C ATOM 708 CG LYS A 47 -4.318 2.594 7.385 1.00 0.00 C ATOM 709 CD LYS A 47 -5.604 1.817 7.611 1.00 0.00 C ATOM 710 CE LYS A 47 -6.789 2.749 7.819 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.051 3.589 6.619 1.00 0.00 N ATOM 0 H LYS A 47 -1.186 0.320 7.144 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.963 2.713 6.219 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.230 0.755 7.456 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.034 1.760 8.878 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.347 3.521 7.958 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.239 2.871 6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.795 1.170 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.491 1.170 8.481 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.677 2.161 8.052 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.599 3.392 8.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.026 3.949 6.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.387 4.389 6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.923 3.017 5.760 1.00 0.00 H new ATOM 725 N VAL A 48 -1.219 4.668 7.521 1.00 0.00 N ATOM 726 CA VAL A 48 -0.754 5.843 8.247 1.00 0.00 C ATOM 727 C VAL A 48 -1.863 6.428 9.115 1.00 0.00 C ATOM 728 O VAL A 48 -1.649 6.739 10.286 1.00 0.00 O ATOM 729 CB VAL A 48 -0.242 6.932 7.286 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.366 7.417 6.382 1.00 0.00 C ATOM 731 CG2 VAL A 48 0.364 8.089 8.065 1.00 0.00 C ATOM 0 H VAL A 48 -1.488 4.849 6.554 1.00 0.00 H new ATOM 0 HA VAL A 48 0.068 5.515 8.884 1.00 0.00 H new ATOM 0 HB VAL A 48 0.537 6.501 6.658 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.986 8.186 5.710 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.749 6.581 5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.169 7.832 6.991 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.720 8.849 7.369 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.392 8.522 8.720 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.199 7.726 8.665 1.00 0.00 H new ATOM 741 N ASN A 49 -3.048 6.573 8.532 1.00 0.00 N ATOM 742 CA ASN A 49 -4.192 7.119 9.253 1.00 0.00 C ATOM 743 C ASN A 49 -5.479 6.404 8.853 1.00 0.00 C ATOM 744 O ASN A 49 -5.502 5.638 7.891 1.00 0.00 O ATOM 745 CB ASN A 49 -4.324 8.619 8.979 1.00 0.00 C ATOM 746 CG ASN A 49 -3.194 9.420 9.594 1.00 0.00 C ATOM 747 OD1 ASN A 49 -2.959 9.359 10.801 1.00 0.00 O ATOM 748 ND2 ASN A 49 -2.486 10.180 8.764 1.00 0.00 N ATOM 0 H ASN A 49 -3.241 6.320 7.563 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.026 6.963 10.319 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.342 8.789 7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.275 8.975 9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -1.714 10.742 9.121 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -2.715 10.201 7.770 1.00 0.00 H new ATOM 755 N GLU A 50 -6.548 6.660 9.601 1.00 0.00 N ATOM 756 CA GLU A 50 -7.839 6.039 9.324 1.00 0.00 C ATOM 757 C GLU A 50 -8.351 6.440 7.944 1.00 0.00 C ATOM 758 O GLU A 50 -9.247 5.802 7.393 1.00 0.00 O ATOM 759 CB GLU A 50 -8.859 6.435 10.394 1.00 0.00 C ATOM 760 CG GLU A 50 -9.168 7.922 10.420 1.00 0.00 C ATOM 761 CD GLU A 50 -10.050 8.315 11.589 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.643 8.075 12.745 1.00 0.00 O ATOM 763 OE2 GLU A 50 -11.147 8.860 11.349 1.00 0.00 O ATOM 0 H GLU A 50 -6.546 7.292 10.402 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.705 4.957 9.342 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.784 5.883 10.224 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.483 6.134 11.372 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.234 8.482 10.470 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.659 8.203 9.489 1.00 0.00 H new ATOM 770 N ASN A 51 -7.776 7.503 7.392 1.00 0.00 N ATOM 771 CA ASN A 51 -8.175 7.991 6.076 1.00 0.00 C ATOM 772 C ASN A 51 -7.010 7.918 5.094 1.00 0.00 C ATOM 773 O ASN A 51 -7.189 7.562 3.929 1.00 0.00 O ATOM 774 CB ASN A 51 -8.684 9.431 6.176 1.00 0.00 C ATOM 775 CG ASN A 51 -9.697 9.609 7.290 1.00 0.00 C ATOM 776 OD1 ASN A 51 -9.563 10.502 8.128 1.00 0.00 O ATOM 777 ND2 ASN A 51 -10.717 8.759 7.305 1.00 0.00 N ATOM 0 H ASN A 51 -7.033 8.043 7.835 1.00 0.00 H new ATOM 0 HA ASN A 51 -8.979 7.354 5.707 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.841 10.101 6.345 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -9.136 9.721 5.227 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -11.430 8.831 8.031 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -10.788 8.035 6.590 1.00 0.00 H new ATOM 784 N TRP A 52 -5.818 8.258 5.571 1.00 0.00 N ATOM 785 CA TRP A 52 -4.624 8.231 4.735 1.00 0.00 C ATOM 786 C TRP A 52 -3.911 6.887 4.847 1.00 0.00 C ATOM 787 O TRP A 52 -4.092 6.157 5.821 1.00 0.00 O ATOM 788 CB TRP A 52 -3.673 9.361 5.132 1.00 0.00 C ATOM 789 CG TRP A 52 -4.256 10.726 4.931 1.00 0.00 C ATOM 790 CD1 TRP A 52 -5.345 11.255 5.565 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.784 11.737 4.033 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.577 12.532 5.115 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.632 12.852 4.176 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.723 11.809 3.124 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.454 14.021 3.443 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.549 12.971 2.397 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.408 14.065 2.560 1.00 0.00 C ATOM 0 H TRP A 52 -5.653 8.556 6.533 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.933 8.372 3.699 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.397 9.242 6.180 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.756 9.276 4.549 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.936 10.744 6.310 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.331 13.143 5.429 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.053 10.972 2.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -5.117 14.864 3.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.735 13.037 1.690 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.243 14.960 1.979 1.00 0.00 H new ATOM 808 N TYR A 53 -3.101 6.566 3.844 1.00 0.00 N ATOM 809 CA TYR A 53 -2.363 5.310 3.829 1.00 0.00 C ATOM 810 C TYR A 53 -0.884 5.550 3.543 1.00 0.00 C ATOM 811 O TYR A 53 -0.453 6.688 3.361 1.00 0.00 O ATOM 812 CB TYR A 53 -2.950 4.362 2.782 1.00 0.00 C ATOM 813 CG TYR A 53 -4.138 3.569 3.279 1.00 0.00 C ATOM 814 CD1 TYR A 53 -3.961 2.396 4.002 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.436 3.994 3.027 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.044 1.668 4.458 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.524 3.274 3.479 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.323 2.112 4.195 1.00 0.00 C ATOM 819 OH TYR A 53 -7.404 1.391 4.648 1.00 0.00 O ATOM 0 H TYR A 53 -2.939 7.159 3.030 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.454 4.853 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.250 4.941 1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.174 3.670 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.961 2.047 4.211 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.597 4.904 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.890 0.757 5.017 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.527 3.619 3.273 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.233 1.840 4.379 1.00 0.00 H new ATOM 829 N GLU A 54 -0.113 4.468 3.504 1.00 0.00 N ATOM 830 CA GLU A 54 1.319 4.559 3.241 1.00 0.00 C ATOM 831 C GLU A 54 1.797 3.370 2.412 1.00 0.00 C ATOM 832 O GLU A 54 1.840 2.240 2.897 1.00 0.00 O ATOM 833 CB GLU A 54 2.099 4.627 4.555 1.00 0.00 C ATOM 834 CG GLU A 54 3.606 4.674 4.367 1.00 0.00 C ATOM 835 CD GLU A 54 4.355 4.773 5.680 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.253 5.826 6.344 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.045 3.798 6.045 1.00 0.00 O ATOM 0 H GLU A 54 -0.455 3.519 3.651 1.00 0.00 H new ATOM 0 HA GLU A 54 1.500 5.471 2.673 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.783 5.510 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.844 3.760 5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.930 3.780 3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.864 5.528 3.741 1.00 0.00 H new ATOM 844 N GLY A 55 2.155 3.634 1.159 1.00 0.00 N ATOM 845 CA GLY A 55 2.625 2.577 0.283 1.00 0.00 C ATOM 846 C GLY A 55 3.893 2.956 -0.456 1.00 0.00 C ATOM 847 O GLY A 55 4.600 3.880 -0.055 1.00 0.00 O ATOM 0 H GLY A 55 2.128 4.561 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.806 1.677 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.846 2.335 -0.440 1.00 0.00 H new ATOM 851 N ARG A 56 4.180 2.242 -1.539 1.00 0.00 N ATOM 852 CA ARG A 56 5.372 2.507 -2.336 1.00 0.00 C ATOM 853 C ARG A 56 5.139 2.151 -3.800 1.00 0.00 C ATOM 854 O ARG A 56 4.251 1.361 -4.123 1.00 0.00 O ATOM 855 CB ARG A 56 6.562 1.716 -1.790 1.00 0.00 C ATOM 856 CG ARG A 56 6.415 0.211 -1.946 1.00 0.00 C ATOM 857 CD ARG A 56 7.770 -0.472 -2.062 1.00 0.00 C ATOM 858 NE ARG A 56 7.694 -1.895 -1.746 1.00 0.00 N ATOM 859 CZ ARG A 56 7.596 -2.370 -0.509 1.00 0.00 C ATOM 860 NH1 ARG A 56 7.562 -1.538 0.523 1.00 0.00 N ATOM 861 NH2 ARG A 56 7.532 -3.679 -0.302 1.00 0.00 N ATOM 0 H ARG A 56 3.603 1.475 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 56 5.592 3.573 -2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.468 2.039 -2.302 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.691 1.953 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 56 5.874 -0.194 -1.090 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.819 -0.008 -2.832 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.154 -0.345 -3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.478 0.011 -1.389 1.00 0.00 H new ATOM 0 HE ARG A 56 7.717 -2.562 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.611 -0.531 0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.487 -1.905 1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.558 -4.322 -1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.457 -4.042 0.648 1.00 0.00 H new ATOM 875 N ILE A 57 5.941 2.737 -4.682 1.00 0.00 N ATOM 876 CA ILE A 57 5.822 2.480 -6.112 1.00 0.00 C ATOM 877 C ILE A 57 6.929 1.550 -6.598 1.00 0.00 C ATOM 878 O ILE A 57 8.013 1.999 -6.969 1.00 0.00 O ATOM 879 CB ILE A 57 5.870 3.787 -6.925 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.820 4.773 -6.410 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.655 3.500 -8.403 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.397 4.297 -6.603 1.00 0.00 C ATOM 0 H ILE A 57 6.681 3.393 -4.432 1.00 0.00 H new ATOM 0 HA ILE A 57 4.855 2.001 -6.267 1.00 0.00 H new ATOM 0 HB ILE A 57 6.855 4.237 -6.802 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.993 4.954 -5.349 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.948 5.727 -6.921 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.692 4.434 -8.964 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.437 2.830 -8.761 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.682 3.030 -8.545 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.707 5.046 -6.215 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.206 4.143 -7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.252 3.358 -6.068 1.00 0.00 H new ATOM 894 N THR A 58 6.647 0.251 -6.595 1.00 0.00 N ATOM 895 CA THR A 58 7.618 -0.743 -7.036 1.00 0.00 C ATOM 896 C THR A 58 8.139 -0.420 -8.430 1.00 0.00 C ATOM 897 O THR A 58 7.366 -0.126 -9.341 1.00 0.00 O ATOM 898 CB THR A 58 7.011 -2.158 -7.041 1.00 0.00 C ATOM 899 OG1 THR A 58 7.919 -3.079 -7.657 1.00 0.00 O ATOM 900 CG2 THR A 58 5.683 -2.174 -7.784 1.00 0.00 C ATOM 0 H THR A 58 5.754 -0.137 -6.292 1.00 0.00 H new ATOM 0 HA THR A 58 8.445 -0.714 -6.326 1.00 0.00 H new ATOM 0 HB THR A 58 6.836 -2.458 -6.008 1.00 0.00 H new ATOM 0 HG1 THR A 58 7.526 -3.977 -7.655 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.273 -3.184 -7.775 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.985 -1.494 -7.296 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.839 -1.855 -8.815 1.00 0.00 H new ATOM 908 N GLY A 59 9.459 -0.478 -8.593 1.00 0.00 N ATOM 909 CA GLY A 59 10.060 -0.189 -9.881 1.00 0.00 C ATOM 910 C GLY A 59 10.828 1.118 -9.883 1.00 0.00 C ATOM 911 O GLY A 59 11.955 1.186 -10.373 1.00 0.00 O ATOM 0 H GLY A 59 10.121 -0.720 -7.856 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.732 -1.002 -10.155 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.280 -0.150 -10.642 1.00 0.00 H new ATOM 915 N THR A 60 10.214 2.163 -9.336 1.00 0.00 N ATOM 916 CA THR A 60 10.844 3.476 -9.279 1.00 0.00 C ATOM 917 C THR A 60 11.525 3.702 -7.934 1.00 0.00 C ATOM 918 O THR A 60 12.691 4.090 -7.874 1.00 0.00 O ATOM 919 CB THR A 60 9.820 4.602 -9.519 1.00 0.00 C ATOM 920 OG1 THR A 60 8.902 4.671 -8.422 1.00 0.00 O ATOM 921 CG2 THR A 60 9.055 4.370 -10.813 1.00 0.00 C ATOM 0 H THR A 60 9.281 2.125 -8.926 1.00 0.00 H new ATOM 0 HA THR A 60 11.593 3.501 -10.071 1.00 0.00 H new ATOM 0 HB THR A 60 10.361 5.545 -9.599 1.00 0.00 H new ATOM 0 HG1 THR A 60 7.999 4.841 -8.762 1.00 0.00 H new ATOM 0 HG21 THR A 60 8.338 5.177 -10.961 1.00 0.00 H new ATOM 0 HG22 THR A 60 9.754 4.347 -11.649 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.525 3.419 -10.757 1.00 0.00 H new ATOM 929 N GLY A 61 10.788 3.455 -6.855 1.00 0.00 N ATOM 930 CA GLY A 61 11.337 3.637 -5.524 1.00 0.00 C ATOM 931 C GLY A 61 10.493 4.560 -4.669 1.00 0.00 C ATOM 932 O GLY A 61 10.450 4.418 -3.447 1.00 0.00 O ATOM 0 H GLY A 61 9.821 3.132 -6.879 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.420 2.667 -5.033 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.346 4.042 -5.603 1.00 0.00 H new ATOM 936 N ARG A 62 9.822 5.510 -5.311 1.00 0.00 N ATOM 937 CA ARG A 62 8.977 6.462 -4.601 1.00 0.00 C ATOM 938 C ARG A 62 8.243 5.784 -3.448 1.00 0.00 C ATOM 939 O ARG A 62 7.837 4.626 -3.554 1.00 0.00 O ATOM 940 CB ARG A 62 7.967 7.095 -5.560 1.00 0.00 C ATOM 941 CG ARG A 62 8.611 7.869 -6.699 1.00 0.00 C ATOM 942 CD ARG A 62 7.691 7.951 -7.907 1.00 0.00 C ATOM 943 NE ARG A 62 8.001 9.100 -8.753 1.00 0.00 N ATOM 944 CZ ARG A 62 7.168 9.584 -9.668 1.00 0.00 C ATOM 945 NH1 ARG A 62 5.981 9.023 -9.853 1.00 0.00 N ATOM 946 NH2 ARG A 62 7.521 10.634 -10.400 1.00 0.00 N ATOM 0 H ARG A 62 9.847 5.641 -6.322 1.00 0.00 H new ATOM 0 HA ARG A 62 9.618 7.243 -4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.334 6.312 -5.977 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.316 7.765 -4.998 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.861 8.875 -6.361 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.546 7.387 -6.985 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.779 7.036 -8.492 1.00 0.00 H new ATOM 0 HD3 ARG A 62 6.656 8.017 -7.571 1.00 0.00 H new ATOM 0 HE ARG A 62 8.906 9.556 -8.635 1.00 0.00 H new ATOM 0 HH11 ARG A 62 5.705 8.217 -9.292 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.344 9.397 -10.556 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.433 11.070 -10.260 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.881 11.005 -11.102 1.00 0.00 H new ATOM 960 N GLN A 63 8.076 6.513 -2.348 1.00 0.00 N ATOM 961 CA GLN A 63 7.392 5.980 -1.176 1.00 0.00 C ATOM 962 C GLN A 63 6.825 7.105 -0.319 1.00 0.00 C ATOM 963 O GLN A 63 7.483 8.121 -0.095 1.00 0.00 O ATOM 964 CB GLN A 63 8.351 5.123 -0.346 1.00 0.00 C ATOM 965 CG GLN A 63 7.678 4.409 0.815 1.00 0.00 C ATOM 966 CD GLN A 63 8.619 3.476 1.551 1.00 0.00 C ATOM 967 OE1 GLN A 63 9.541 2.913 0.959 1.00 0.00 O ATOM 968 NE2 GLN A 63 8.391 3.306 2.847 1.00 0.00 N ATOM 0 H GLN A 63 8.405 7.473 -2.245 1.00 0.00 H new ATOM 0 HA GLN A 63 6.565 5.358 -1.520 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.818 4.383 -0.995 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.149 5.757 0.041 1.00 0.00 H new ATOM 0 HG2 GLN A 63 7.286 5.149 1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 63 6.826 3.840 0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 63 7.615 3.793 3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.991 2.689 3.394 1.00 0.00 H new ATOM 977 N GLY A 64 5.598 6.919 0.160 1.00 0.00 N ATOM 978 CA GLY A 64 4.963 7.927 0.987 1.00 0.00 C ATOM 979 C GLY A 64 3.530 7.575 1.334 1.00 0.00 C ATOM 980 O GLY A 64 3.177 6.397 1.414 1.00 0.00 O ATOM 0 H GLY A 64 5.033 6.087 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.536 8.052 1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.983 8.884 0.467 1.00 0.00 H new ATOM 984 N ILE A 65 2.705 8.594 1.542 1.00 0.00 N ATOM 985 CA ILE A 65 1.304 8.385 1.884 1.00 0.00 C ATOM 986 C ILE A 65 0.385 8.954 0.807 1.00 0.00 C ATOM 987 O ILE A 65 0.830 9.675 -0.086 1.00 0.00 O ATOM 988 CB ILE A 65 0.952 9.030 3.236 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.232 10.535 3.198 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.736 8.369 4.360 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.340 11.340 4.115 1.00 0.00 C ATOM 0 H ILE A 65 2.982 9.574 1.480 1.00 0.00 H new ATOM 0 HA ILE A 65 1.154 7.308 1.955 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.111 8.882 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.272 10.709 3.472 1.00 0.00 H new ATOM 0 HG13 ILE A 65 1.107 10.894 2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.475 8.837 5.309 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.491 7.308 4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.804 8.488 4.178 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.595 12.397 4.035 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.702 11.196 3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.482 11.009 5.144 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.899 8.626 0.900 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.882 9.104 -0.066 1.00 0.00 C ATOM 1005 C PHE A 66 -3.302 8.873 0.442 1.00 0.00 C ATOM 1006 O PHE A 66 -3.554 8.006 1.281 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.689 8.403 -1.412 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.446 6.926 -1.289 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.506 6.045 -1.155 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.156 6.420 -1.308 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.286 4.686 -1.041 1.00 0.00 C ATOM 1012 CE2 PHE A 66 0.070 5.060 -1.196 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.996 4.192 -1.061 1.00 0.00 C ATOM 0 H PHE A 66 -1.284 8.031 1.634 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.733 10.176 -0.198 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.573 8.568 -2.028 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.847 8.859 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.517 6.425 -1.139 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.681 7.094 -1.411 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -3.122 4.010 -0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.080 4.677 -1.214 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.821 3.130 -0.971 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.252 9.665 -0.075 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.663 9.565 0.311 1.00 0.00 C ATOM 1025 C PRO A 67 -6.314 8.284 -0.199 1.00 0.00 C ATOM 1026 O PRO A 67 -6.141 7.907 -1.358 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.299 10.790 -0.351 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.412 11.097 -1.509 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.023 10.718 -1.078 1.00 0.00 C ATOM 0 HA PRO A 67 -5.789 9.535 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.318 10.580 -0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.353 11.631 0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.714 10.534 -2.392 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.465 12.154 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.428 10.353 -1.915 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.488 11.568 -0.654 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.064 7.619 0.673 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.743 6.382 0.310 1.00 0.00 C ATOM 1039 C ALA A 68 -8.798 6.630 -0.764 1.00 0.00 C ATOM 1040 O ALA A 68 -8.781 5.999 -1.821 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.378 5.748 1.539 1.00 0.00 C ATOM 0 H ALA A 68 -7.217 7.917 1.637 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.001 5.695 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.882 4.825 1.253 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.605 5.527 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.103 6.438 1.971 1.00 0.00 H new ATOM 1047 N SER A 69 -9.715 7.551 -0.484 1.00 0.00 N ATOM 1048 CA SER A 69 -10.781 7.878 -1.425 1.00 0.00 C ATOM 1049 C SER A 69 -10.250 7.914 -2.856 1.00 0.00 C ATOM 1050 O SER A 69 -10.998 7.706 -3.812 1.00 0.00 O ATOM 1051 CB SER A 69 -11.407 9.227 -1.068 1.00 0.00 C ATOM 1052 OG SER A 69 -12.259 9.112 0.058 1.00 0.00 O ATOM 0 H SER A 69 -9.741 8.083 0.386 1.00 0.00 H new ATOM 0 HA SER A 69 -11.543 7.102 -1.358 1.00 0.00 H new ATOM 0 HB2 SER A 69 -10.621 9.953 -0.860 1.00 0.00 H new ATOM 0 HB3 SER A 69 -11.973 9.605 -1.919 1.00 0.00 H new ATOM 0 HG SER A 69 -12.645 9.988 0.267 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.955 8.178 -2.994 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.324 8.243 -4.306 1.00 0.00 C ATOM 1060 C TYR A 70 -8.010 6.845 -4.830 1.00 0.00 C ATOM 1061 O TYR A 70 -8.225 6.546 -6.004 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.042 9.074 -4.238 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.289 10.564 -4.179 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.136 11.112 -3.224 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.672 11.426 -5.079 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.364 12.472 -3.167 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -6.895 12.789 -5.029 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.742 13.307 -4.071 1.00 0.00 C ATOM 1069 OH TYR A 70 -7.966 14.663 -4.018 1.00 0.00 O ATOM 0 H TYR A 70 -8.322 8.350 -2.213 1.00 0.00 H new ATOM 0 HA TYR A 70 -9.023 8.720 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.471 8.774 -3.360 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.427 8.850 -5.110 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.625 10.462 -2.513 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.008 11.024 -5.829 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -9.026 12.880 -2.418 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.409 13.445 -5.736 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.451 15.107 -4.724 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.501 5.991 -3.948 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.159 4.622 -4.319 1.00 0.00 C ATOM 1081 C VAL A 71 -8.247 3.647 -3.887 1.00 0.00 C ATOM 1082 O VAL A 71 -9.115 3.988 -3.084 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.819 4.190 -3.695 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.697 5.111 -4.147 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.923 4.167 -2.177 1.00 0.00 C ATOM 0 H VAL A 71 -7.316 6.222 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.069 4.602 -5.405 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.587 3.181 -4.037 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.758 4.790 -3.696 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.610 5.072 -5.233 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.918 6.132 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.968 3.860 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.178 5.163 -1.815 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.698 3.462 -1.876 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.193 2.432 -4.424 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.176 1.407 -4.093 1.00 0.00 C ATOM 1097 C GLN A 72 -8.579 0.364 -3.154 1.00 0.00 C ATOM 1098 O GLN A 72 -7.554 -0.246 -3.458 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.686 0.730 -5.366 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.627 -0.435 -5.101 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.896 -0.010 -4.390 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -12.196 1.180 -4.286 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.651 -0.984 -3.893 1.00 0.00 N ATOM 0 H GLN A 72 -7.480 2.134 -5.089 1.00 0.00 H new ATOM 0 HA GLN A 72 -10.011 1.890 -3.587 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.201 1.469 -5.980 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.834 0.373 -5.944 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.887 -0.910 -6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -10.112 -1.184 -4.500 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.365 -1.957 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.517 -0.759 -3.403 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.226 0.165 -2.010 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.760 -0.804 -1.026 1.00 0.00 C ATOM 1114 C VAL A 73 -9.413 -2.165 -1.242 1.00 0.00 C ATOM 1115 O VAL A 73 -10.635 -2.296 -1.176 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.050 -0.330 0.411 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.594 -1.373 1.420 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.380 1.010 0.675 1.00 0.00 C ATOM 0 H VAL A 73 -10.075 0.663 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.682 -0.896 -1.159 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.126 -0.200 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.807 -1.020 2.429 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -9.126 -2.308 1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.522 -1.539 1.312 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.595 1.330 1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.302 0.910 0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.762 1.752 -0.026 1.00 0.00 H new ATOM 1128 N SER A 74 -8.590 -3.176 -1.501 1.00 0.00 N ATOM 1129 CA SER A 74 -9.087 -4.527 -1.731 1.00 0.00 C ATOM 1130 C SER A 74 -8.651 -5.465 -0.610 1.00 0.00 C ATOM 1131 O SER A 74 -9.412 -6.331 -0.179 1.00 0.00 O ATOM 1132 CB SER A 74 -8.588 -5.055 -3.077 1.00 0.00 C ATOM 1133 OG SER A 74 -9.394 -6.127 -3.535 1.00 0.00 O ATOM 0 H SER A 74 -7.576 -3.085 -1.557 1.00 0.00 H new ATOM 0 HA SER A 74 -10.176 -4.489 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.596 -4.250 -3.812 1.00 0.00 H new ATOM 0 HB3 SER A 74 -7.555 -5.388 -2.980 1.00 0.00 H new ATOM 0 HG SER A 74 -9.055 -6.446 -4.398 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.420 -5.285 -0.143 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.880 -6.115 0.927 1.00 0.00 C ATOM 1141 C ARG A 75 -6.235 -5.255 2.010 1.00 0.00 C ATOM 1142 O ARG A 75 -5.025 -5.031 2.000 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.855 -7.103 0.368 1.00 0.00 C ATOM 1144 CG ARG A 75 -5.384 -8.133 1.382 1.00 0.00 C ATOM 1145 CD ARG A 75 -4.642 -9.277 0.710 1.00 0.00 C ATOM 1146 NE ARG A 75 -5.546 -10.345 0.291 1.00 0.00 N ATOM 1147 CZ ARG A 75 -6.082 -11.225 1.130 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -5.806 -11.164 2.425 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -6.895 -12.168 0.671 1.00 0.00 N ATOM 0 H ARG A 75 -6.778 -4.572 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.705 -6.671 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -6.291 -7.620 -0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -4.992 -6.548 -0.001 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -4.732 -7.654 2.113 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.241 -8.525 1.929 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.102 -8.898 -0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.899 -9.680 1.398 1.00 0.00 H new ATOM 0 HE ARG A 75 -5.778 -10.419 -0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -5.181 -10.440 2.780 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -6.219 -11.841 3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.108 -12.217 -0.325 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -7.307 -12.844 1.314 1.00 0.00 H new ATOM 1163 N GLU A 76 -7.052 -4.774 2.942 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.561 -3.937 4.031 1.00 0.00 C ATOM 1165 C GLU A 76 -5.302 -4.537 4.652 1.00 0.00 C ATOM 1166 O GLU A 76 -5.154 -5.753 4.766 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.641 -3.768 5.101 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.888 -3.059 4.601 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.843 -3.995 3.886 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.565 -4.747 4.574 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -9.868 -3.974 2.637 1.00 0.00 O ATOM 0 H GLU A 76 -8.057 -4.949 2.965 1.00 0.00 H new ATOM 0 HA GLU A 76 -6.312 -2.959 3.620 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.920 -4.750 5.482 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -7.226 -3.208 5.939 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -9.401 -2.596 5.444 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.598 -2.255 3.924 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.372 -3.662 5.062 1.00 0.00 N ATOM 1179 CA PRO A 77 -3.109 -4.080 5.679 1.00 0.00 C ATOM 1180 C PRO A 77 -3.311 -4.669 7.070 1.00 0.00 C ATOM 1181 O PRO A 77 -4.215 -4.264 7.802 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.306 -2.780 5.760 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.333 -1.701 5.793 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.481 -2.197 4.957 1.00 0.00 C ATOM 0 HA PRO A 77 -2.616 -4.866 5.107 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.679 -2.757 6.651 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.644 -2.670 4.901 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.653 -1.498 6.815 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.933 -0.769 5.393 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.438 -1.837 5.335 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -4.400 -1.861 3.923 1.00 0.00 H new