USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 317 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 22 ASN : amide:sc= 0.00648 K(o=0.0065,f=-4.9!) USER MOD Single : A 26 GLN : amide:sc=-0.00281 K(o=-0.0028,f=-0.67) USER MOD Single : A 27 HIS : no HE2:sc= 1.16 K(o=1.2,f=-3.6!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.215 USER MOD Single : A 44 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.61) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.973 3.374 -23.696 1.00 33.31 N ATOM 206 CA PHE A 17 -0.797 4.257 -23.704 1.00 3.42 C ATOM 207 C PHE A 17 -0.031 4.149 -22.382 1.00 71.15 C ATOM 208 O PHE A 17 -0.212 3.186 -21.644 1.00 4.05 O ATOM 209 CB PHE A 17 -1.280 5.699 -23.916 1.00 25.25 C ATOM 210 CG PHE A 17 -0.274 6.628 -24.554 1.00 23.11 C ATOM 211 CD1 PHE A 17 0.364 6.275 -25.733 1.00 3.25 C ATOM 212 CD2 PHE A 17 0.001 7.869 -23.992 1.00 74.21 C ATOM 213 CE1 PHE A 17 1.256 7.136 -26.338 1.00 25.21 C ATOM 214 CE2 PHE A 17 0.898 8.730 -24.592 1.00 70.22 C ATOM 215 CZ PHE A 17 1.523 8.365 -25.767 1.00 45.40 C ATOM 0 HA PHE A 17 -0.122 3.962 -24.507 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.175 5.677 -24.537 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.572 6.113 -22.951 1.00 25.25 H new ATOM 0 HD1 PHE A 17 0.160 5.315 -26.183 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -0.492 8.163 -23.077 1.00 74.21 H new ATOM 0 HE1 PHE A 17 1.745 6.849 -27.257 1.00 25.21 H new ATOM 0 HE2 PHE A 17 1.110 9.689 -24.142 1.00 70.22 H new ATOM 0 HZ PHE A 17 2.221 9.040 -26.240 1.00 45.40 H new ATOM 225 N PHE A 18 0.792 5.148 -22.059 1.00 10.51 N ATOM 226 CA PHE A 18 1.680 5.054 -20.904 1.00 50.04 C ATOM 227 C PHE A 18 1.458 6.217 -19.958 1.00 10.14 C ATOM 228 O PHE A 18 1.212 7.348 -20.381 1.00 64.22 O ATOM 229 CB PHE A 18 3.156 5.007 -21.337 1.00 0.03 C ATOM 230 CG PHE A 18 3.635 6.194 -22.145 1.00 53.34 C ATOM 231 CD1 PHE A 18 4.042 7.367 -21.520 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.692 6.130 -23.530 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.491 8.444 -22.259 1.00 42.02 C ATOM 234 CE2 PHE A 18 4.146 7.206 -24.270 1.00 74.44 C ATOM 235 CZ PHE A 18 4.541 8.364 -23.634 1.00 11.54 C ATOM 0 H PHE A 18 0.861 6.024 -22.577 1.00 10.51 H new ATOM 0 HA PHE A 18 1.443 4.125 -20.385 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.776 4.923 -20.445 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.316 4.102 -21.923 1.00 0.03 H new ATOM 0 HD1 PHE A 18 4.007 7.437 -20.443 1.00 52.42 H new ATOM 0 HD2 PHE A 18 3.378 5.229 -24.036 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.803 9.349 -21.759 1.00 42.02 H new ATOM 0 HE2 PHE A 18 4.191 7.140 -25.347 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.889 9.207 -24.212 1.00 11.54 H new ATOM 245 N VAL A 19 1.535 5.913 -18.665 1.00 64.01 N ATOM 246 CA VAL A 19 1.190 6.860 -17.614 1.00 61.04 C ATOM 247 C VAL A 19 1.834 6.456 -16.282 1.00 43.40 C ATOM 248 O VAL A 19 1.928 5.261 -15.944 1.00 52.44 O ATOM 249 CB VAL A 19 -0.358 7.005 -17.450 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.899 8.142 -18.317 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.071 5.700 -17.810 1.00 2.33 C ATOM 0 H VAL A 19 1.838 5.003 -18.319 1.00 64.01 H new ATOM 0 HA VAL A 19 1.584 7.832 -17.912 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.554 7.238 -16.403 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.978 8.220 -18.183 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.428 9.080 -18.022 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.677 7.938 -19.365 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.147 5.827 -17.688 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -0.852 5.439 -18.845 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.723 4.902 -17.154 1.00 2.33 H new ATOM 261 N LEU A 20 2.270 7.468 -15.532 1.00 71.33 N ATOM 262 CA LEU A 20 3.060 7.276 -14.319 1.00 52.24 C ATOM 263 C LEU A 20 2.357 7.870 -13.100 1.00 2.41 C ATOM 264 O LEU A 20 1.689 8.909 -13.197 1.00 61.32 O ATOM 265 CB LEU A 20 4.426 7.954 -14.495 1.00 34.34 C ATOM 266 CG LEU A 20 5.390 7.840 -13.302 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.880 6.407 -13.138 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.565 8.802 -13.461 1.00 31.20 C ATOM 0 H LEU A 20 2.084 8.447 -15.751 1.00 71.33 H new ATOM 0 HA LEU A 20 3.184 6.206 -14.155 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.912 7.527 -15.372 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.261 9.011 -14.705 1.00 34.34 H new ATOM 0 HG LEU A 20 4.847 8.117 -12.399 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.560 6.350 -12.288 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.028 5.749 -12.966 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.402 6.095 -14.043 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.234 8.704 -12.606 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.108 8.565 -14.376 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.193 9.825 -13.515 1.00 31.20 H new ATOM 280 N VAL A 21 2.511 7.205 -11.955 1.00 52.14 N ATOM 281 CA VAL A 21 2.026 7.726 -10.681 1.00 71.23 C ATOM 282 C VAL A 21 3.122 7.608 -9.617 1.00 12.22 C ATOM 283 O VAL A 21 3.878 6.638 -9.591 1.00 72.33 O ATOM 284 CB VAL A 21 0.733 7.008 -10.202 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.419 7.248 -11.176 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.968 5.512 -10.012 1.00 14.24 C ATOM 0 H VAL A 21 2.972 6.298 -11.886 1.00 52.14 H new ATOM 0 HA VAL A 21 1.773 8.775 -10.833 1.00 71.23 H new ATOM 0 HB VAL A 21 0.461 7.433 -9.236 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.311 6.735 -10.818 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -0.619 8.317 -11.247 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.150 6.863 -12.160 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.045 5.038 -9.677 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.280 5.070 -10.958 1.00 14.24 H new ATOM 0 HG23 VAL A 21 1.747 5.358 -9.265 1.00 14.24 H new ATOM 296 N ASN A 22 3.215 8.610 -8.759 1.00 5.53 N ATOM 297 CA ASN A 22 4.248 8.675 -7.733 1.00 74.14 C ATOM 298 C ASN A 22 3.617 8.468 -6.362 1.00 13.30 C ATOM 299 O ASN A 22 2.426 8.732 -6.179 1.00 42.42 O ATOM 300 CB ASN A 22 4.962 10.035 -7.801 1.00 33.32 C ATOM 301 CG ASN A 22 6.123 10.152 -6.828 1.00 72.42 C ATOM 302 OD1 ASN A 22 5.939 10.515 -5.665 1.00 41.10 O ATOM 303 ND2 ASN A 22 7.323 9.863 -7.302 1.00 14.32 N ATOM 0 H ASN A 22 2.576 9.405 -8.752 1.00 5.53 H new ATOM 0 HA ASN A 22 4.984 7.889 -7.902 1.00 74.14 H new ATOM 0 HB2 ASN A 22 5.329 10.195 -8.815 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.242 10.827 -7.594 1.00 33.32 H new ATOM 0 HD21 ASN A 22 8.141 9.937 -6.698 1.00 14.32 H new ATOM 0 HD22 ASN A 22 7.430 9.566 -8.272 1.00 14.32 H new ATOM 310 N ASP A 23 4.414 8.012 -5.400 1.00 70.14 N ATOM 311 CA ASP A 23 3.911 7.703 -4.059 1.00 12.10 C ATOM 312 C ASP A 23 3.346 8.949 -3.382 1.00 71.41 C ATOM 313 O ASP A 23 2.459 8.860 -2.533 1.00 71.12 O ATOM 314 CB ASP A 23 5.019 7.093 -3.194 1.00 34.54 C ATOM 315 CG ASP A 23 4.506 6.648 -1.832 1.00 42.35 C ATOM 316 OD1 ASP A 23 3.802 5.616 -1.767 1.00 24.14 O ATOM 317 OD2 ASP A 23 4.816 7.313 -0.820 1.00 1.54 O ATOM 0 H ASP A 23 5.413 7.847 -5.521 1.00 70.14 H new ATOM 0 HA ASP A 23 3.106 6.976 -4.166 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.454 6.239 -3.713 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.816 7.824 -3.059 1.00 34.54 H new ATOM 322 N GLU A 24 3.851 10.112 -3.780 1.00 62.34 N ATOM 323 CA GLU A 24 3.390 11.387 -3.232 1.00 11.53 C ATOM 324 C GLU A 24 2.162 11.895 -4.008 1.00 61.53 C ATOM 325 O GLU A 24 1.861 13.092 -4.019 1.00 72.22 O ATOM 326 CB GLU A 24 4.539 12.408 -3.265 1.00 73.32 C ATOM 327 CG GLU A 24 4.314 13.638 -2.386 1.00 13.22 C ATOM 328 CD GLU A 24 5.552 14.514 -2.284 1.00 2.14 C ATOM 329 OE1 GLU A 24 6.386 14.269 -1.385 1.00 51.24 O ATOM 330 OE2 GLU A 24 5.700 15.451 -3.101 1.00 11.22 O ATOM 0 H GLU A 24 4.584 10.200 -4.484 1.00 62.34 H new ATOM 0 HA GLU A 24 3.085 11.246 -2.195 1.00 11.53 H new ATOM 0 HB2 GLU A 24 5.458 11.914 -2.949 1.00 73.32 H new ATOM 0 HB3 GLU A 24 4.690 12.734 -4.294 1.00 73.32 H new ATOM 0 HG2 GLU A 24 3.490 14.225 -2.792 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.016 13.318 -1.388 1.00 13.22 H new ATOM 337 N GLU A 25 1.464 10.956 -4.656 1.00 62.13 N ATOM 338 CA GLU A 25 0.190 11.215 -5.346 1.00 0.22 C ATOM 339 C GLU A 25 0.380 11.999 -6.646 1.00 61.13 C ATOM 340 O GLU A 25 -0.599 12.380 -7.291 1.00 70.13 O ATOM 341 CB GLU A 25 -0.799 11.949 -4.425 1.00 4.34 C ATOM 342 CG GLU A 25 -1.204 11.154 -3.189 1.00 45.50 C ATOM 343 CD GLU A 25 -2.127 11.941 -2.274 1.00 73.30 C ATOM 344 OE1 GLU A 25 -1.624 12.779 -1.497 1.00 62.44 O ATOM 345 OE2 GLU A 25 -3.359 11.741 -2.333 1.00 32.12 O ATOM 0 H GLU A 25 1.768 9.984 -4.718 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.225 10.241 -5.607 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -0.353 12.892 -4.108 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -1.695 12.196 -4.995 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.700 10.234 -3.498 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -0.310 10.864 -2.637 1.00 45.50 H new ATOM 352 N GLN A 26 1.627 12.215 -7.043 1.00 10.22 N ATOM 353 CA GLN A 26 1.925 12.911 -8.295 1.00 54.01 C ATOM 354 C GLN A 26 1.585 11.997 -9.471 1.00 30.13 C ATOM 355 O GLN A 26 2.167 10.931 -9.608 1.00 21.03 O ATOM 356 CB GLN A 26 3.411 13.304 -8.337 1.00 31.13 C ATOM 357 CG GLN A 26 3.850 14.174 -7.163 1.00 12.34 C ATOM 358 CD GLN A 26 3.216 15.554 -7.177 1.00 24.51 C ATOM 359 OE1 GLN A 26 2.927 16.111 -8.237 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.993 16.113 -5.998 1.00 4.44 N ATOM 0 H GLN A 26 2.451 11.920 -6.519 1.00 10.22 H new ATOM 0 HA GLN A 26 1.326 13.819 -8.360 1.00 54.01 H new ATOM 0 HB2 GLN A 26 4.017 12.398 -8.352 1.00 31.13 H new ATOM 0 HB3 GLN A 26 3.610 13.837 -9.267 1.00 31.13 H new ATOM 0 HG2 GLN A 26 3.594 13.672 -6.230 1.00 12.34 H new ATOM 0 HG3 GLN A 26 4.935 14.278 -7.181 1.00 12.34 H new ATOM 0 HE21 GLN A 26 3.247 15.618 -5.143 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.567 17.038 -5.945 1.00 4.44 H new ATOM 369 N HIS A 27 0.642 12.400 -10.311 1.00 62.23 N ATOM 370 CA HIS A 27 0.166 11.535 -11.390 1.00 32.31 C ATOM 371 C HIS A 27 0.140 12.281 -12.718 1.00 32.43 C ATOM 372 O HIS A 27 -0.436 13.366 -12.817 1.00 70.43 O ATOM 373 CB HIS A 27 -1.230 10.984 -11.053 1.00 4.31 C ATOM 374 CG HIS A 27 -2.238 12.041 -10.697 1.00 71.13 C ATOM 375 ND1 HIS A 27 -2.370 12.556 -9.423 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.168 12.674 -11.452 1.00 74.11 C ATOM 377 CE1 HIS A 27 -3.332 13.457 -9.414 1.00 60.13 C ATOM 378 NE2 HIS A 27 -3.829 13.548 -10.628 1.00 72.25 N ATOM 0 H HIS A 27 0.191 13.314 -10.270 1.00 62.23 H new ATOM 0 HA HIS A 27 0.859 10.699 -11.488 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.601 10.417 -11.907 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.142 10.286 -10.220 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -1.811 12.282 -8.615 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -3.354 12.519 -12.505 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -3.657 14.025 -8.555 1.00 60.13 H new ATOM 387 N SER A 28 0.769 11.694 -13.732 1.00 43.31 N ATOM 388 CA SER A 28 0.832 12.298 -15.058 1.00 70.43 C ATOM 389 C SER A 28 1.473 11.335 -16.048 1.00 3.04 C ATOM 390 O SER A 28 2.107 10.353 -15.654 1.00 45.11 O ATOM 391 CB SER A 28 1.641 13.607 -15.010 1.00 24.32 C ATOM 392 OG SER A 28 1.759 14.203 -16.297 1.00 33.21 O ATOM 0 H SER A 28 1.245 10.795 -13.659 1.00 43.31 H new ATOM 0 HA SER A 28 -0.184 12.519 -15.384 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.159 14.307 -14.328 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.635 13.406 -14.610 1.00 24.32 H new ATOM 0 HG SER A 28 2.277 15.032 -16.227 1.00 33.21 H new ATOM 398 N LEU A 29 1.282 11.606 -17.333 1.00 3.41 N ATOM 399 CA LEU A 29 2.018 10.906 -18.376 1.00 62.52 C ATOM 400 C LEU A 29 3.463 11.399 -18.352 1.00 23.32 C ATOM 401 O LEU A 29 3.711 12.608 -18.301 1.00 31.35 O ATOM 402 CB LEU A 29 1.381 11.113 -19.771 1.00 32.03 C ATOM 403 CG LEU A 29 1.442 12.542 -20.356 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.013 12.536 -21.819 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.569 13.511 -19.559 1.00 25.14 C ATOM 0 H LEU A 29 0.624 12.305 -17.677 1.00 3.41 H new ATOM 0 HA LEU A 29 1.985 9.834 -18.182 1.00 62.52 H new ATOM 0 HB2 LEU A 29 1.870 10.437 -20.472 1.00 32.03 H new ATOM 0 HB3 LEU A 29 0.335 10.812 -19.715 1.00 32.03 H new ATOM 0 HG LEU A 29 2.475 12.883 -20.287 1.00 23.25 H new ATOM 0 HD11 LEU A 29 1.061 13.550 -22.217 1.00 5.44 H new ATOM 0 HD12 LEU A 29 1.679 11.890 -22.391 1.00 5.44 H new ATOM 0 HD13 LEU A 29 -0.009 12.164 -21.897 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.636 14.506 -19.998 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -0.467 13.172 -19.584 1.00 25.14 H new ATOM 0 HD23 LEU A 29 0.915 13.546 -18.526 1.00 25.14 H new ATOM 417 N TRP A 30 4.404 10.470 -18.347 1.00 23.42 N ATOM 418 CA TRP A 30 5.816 10.803 -18.186 1.00 41.14 C ATOM 419 C TRP A 30 6.509 10.911 -19.543 1.00 34.24 C ATOM 420 O TRP A 30 6.205 10.148 -20.461 1.00 3.43 O ATOM 421 CB TRP A 30 6.508 9.750 -17.304 1.00 13.11 C ATOM 422 CG TRP A 30 6.448 8.350 -17.851 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.377 7.500 -17.825 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.512 7.632 -18.487 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.710 6.303 -18.408 1.00 33.35 N ATOM 426 CE2 TRP A 30 7.015 6.360 -18.822 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.834 7.945 -18.809 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.801 5.399 -19.458 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.611 6.991 -19.439 1.00 55.34 C ATOM 430 CH2 TRP A 30 9.092 5.732 -19.759 1.00 73.31 C ATOM 0 H TRP A 30 4.218 9.473 -18.453 1.00 23.42 H new ATOM 0 HA TRP A 30 5.890 11.774 -17.696 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.553 10.032 -17.173 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.048 9.762 -16.316 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.410 7.736 -17.407 1.00 71.00 H new ATOM 0 HE1 TRP A 30 5.088 5.502 -18.516 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.243 8.916 -18.570 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 7.403 4.426 -19.704 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.636 7.222 -19.688 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.724 5.009 -20.254 1.00 73.31 H new ATOM 441 N PRO A 31 7.434 11.874 -19.699 1.00 52.54 N ATOM 442 CA PRO A 31 8.202 12.039 -20.937 1.00 35.33 C ATOM 443 C PRO A 31 9.111 10.833 -21.192 1.00 43.41 C ATOM 444 O PRO A 31 10.140 10.665 -20.532 1.00 35.31 O ATOM 445 CB PRO A 31 9.029 13.315 -20.695 1.00 30.22 C ATOM 446 CG PRO A 31 8.377 13.988 -19.532 1.00 33.12 C ATOM 447 CD PRO A 31 7.804 12.882 -18.692 1.00 24.30 C ATOM 0 HA PRO A 31 7.563 12.114 -21.817 1.00 35.33 H new ATOM 0 HB2 PRO A 31 10.070 13.075 -20.478 1.00 30.22 H new ATOM 0 HB3 PRO A 31 9.027 13.959 -21.575 1.00 30.22 H new ATOM 0 HG2 PRO A 31 9.098 14.577 -18.965 1.00 33.12 H new ATOM 0 HG3 PRO A 31 7.596 14.673 -19.863 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.532 12.495 -17.979 1.00 24.30 H new ATOM 0 HD3 PRO A 31 6.941 13.216 -18.116 1.00 24.30 H new ATOM 455 N ALA A 32 8.715 9.997 -22.148 1.00 64.13 N ATOM 456 CA ALA A 32 9.434 8.761 -22.457 1.00 5.22 C ATOM 457 C ALA A 32 10.886 9.036 -22.851 1.00 54.03 C ATOM 458 O ALA A 32 11.764 8.192 -22.659 1.00 51.42 O ATOM 459 CB ALA A 32 8.717 8.001 -23.567 1.00 31.45 C ATOM 0 H ALA A 32 7.891 10.154 -22.729 1.00 64.13 H new ATOM 0 HA ALA A 32 9.449 8.149 -21.555 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.261 7.083 -23.789 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.705 7.755 -23.245 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.672 8.621 -24.462 1.00 31.45 H new ATOM 465 N PHE A 33 11.131 10.228 -23.386 1.00 65.24 N ATOM 466 CA PHE A 33 12.461 10.613 -23.856 1.00 41.30 C ATOM 467 C PHE A 33 13.187 11.461 -22.810 1.00 64.43 C ATOM 468 O PHE A 33 14.106 12.222 -23.132 1.00 54.03 O ATOM 469 CB PHE A 33 12.340 11.369 -25.187 1.00 70.23 C ATOM 470 CG PHE A 33 11.629 10.574 -26.257 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.328 9.692 -27.068 1.00 21.21 C ATOM 472 CD2 PHE A 33 10.259 10.702 -26.443 1.00 34.35 C ATOM 473 CE1 PHE A 33 11.677 8.955 -28.040 1.00 25.54 C ATOM 474 CE2 PHE A 33 9.605 9.970 -27.414 1.00 3.51 C ATOM 475 CZ PHE A 33 10.314 9.095 -28.213 1.00 72.43 C ATOM 0 H PHE A 33 10.421 10.950 -23.506 1.00 65.24 H new ATOM 0 HA PHE A 33 13.052 9.711 -24.015 1.00 41.30 H new ATOM 0 HB2 PHE A 33 11.804 12.303 -25.020 1.00 70.23 H new ATOM 0 HB3 PHE A 33 13.337 11.632 -25.540 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.394 9.580 -26.939 1.00 21.21 H new ATOM 0 HD2 PHE A 33 9.698 11.383 -25.820 1.00 34.35 H new ATOM 0 HE1 PHE A 33 12.234 8.271 -28.663 1.00 25.54 H new ATOM 0 HE2 PHE A 33 8.539 10.082 -27.549 1.00 3.51 H new ATOM 0 HZ PHE A 33 9.803 8.521 -28.972 1.00 72.43 H new ATOM 485 N ALA A 34 12.782 11.309 -21.553 1.00 11.31 N ATOM 486 CA ALA A 34 13.405 12.027 -20.444 1.00 4.15 C ATOM 487 C ALA A 34 13.705 11.081 -19.289 1.00 15.35 C ATOM 488 O ALA A 34 13.220 9.946 -19.259 1.00 1.33 O ATOM 489 CB ALA A 34 12.508 13.163 -19.969 1.00 42.14 C ATOM 0 H ALA A 34 12.020 10.691 -21.275 1.00 11.31 H new ATOM 0 HA ALA A 34 14.345 12.448 -20.801 1.00 4.15 H new ATOM 0 HB1 ALA A 34 12.990 13.686 -19.143 1.00 42.14 H new ATOM 0 HB2 ALA A 34 12.338 13.860 -20.790 1.00 42.14 H new ATOM 0 HB3 ALA A 34 11.553 12.757 -19.634 1.00 42.14 H new ATOM 495 N ASP A 35 14.512 11.553 -18.346 1.00 65.10 N ATOM 496 CA ASP A 35 14.842 10.776 -17.155 1.00 21.44 C ATOM 497 C ASP A 35 13.687 10.806 -16.163 1.00 35.34 C ATOM 498 O ASP A 35 13.037 11.839 -15.980 1.00 10.32 O ATOM 499 CB ASP A 35 16.123 11.298 -16.484 1.00 10.33 C ATOM 500 CG ASP A 35 15.982 12.704 -15.910 1.00 71.31 C ATOM 501 OD1 ASP A 35 16.255 13.680 -16.642 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.618 12.838 -14.723 1.00 62.15 O ATOM 0 H ASP A 35 14.952 12.473 -18.383 1.00 65.10 H new ATOM 0 HA ASP A 35 15.017 9.747 -17.469 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.408 10.615 -15.684 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.933 11.292 -17.213 1.00 10.33 H new ATOM 507 N VAL A 36 13.422 9.665 -15.543 1.00 51.02 N ATOM 508 CA VAL A 36 12.346 9.551 -14.566 1.00 14.20 C ATOM 509 C VAL A 36 12.938 9.318 -13.166 1.00 74.22 C ATOM 510 O VAL A 36 13.421 8.221 -12.872 1.00 4.35 O ATOM 511 CB VAL A 36 11.374 8.394 -14.925 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.047 8.553 -14.190 1.00 54.14 C ATOM 513 CG2 VAL A 36 11.150 8.310 -16.435 1.00 3.12 C ATOM 0 H VAL A 36 13.940 8.800 -15.700 1.00 51.02 H new ATOM 0 HA VAL A 36 11.780 10.482 -14.576 1.00 14.20 H new ATOM 0 HB VAL A 36 11.834 7.460 -14.602 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.382 7.731 -14.457 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.223 8.542 -13.114 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.586 9.499 -14.473 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.465 7.491 -16.656 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.722 9.247 -16.792 1.00 3.12 H new ATOM 0 HG23 VAL A 36 12.102 8.132 -16.935 1.00 3.12 H new ATOM 523 N PRO A 37 12.914 10.348 -12.290 1.00 42.20 N ATOM 524 CA PRO A 37 13.545 10.288 -10.957 1.00 21.34 C ATOM 525 C PRO A 37 12.889 9.255 -10.035 1.00 1.14 C ATOM 526 O PRO A 37 11.728 9.402 -9.673 1.00 71.23 O ATOM 527 CB PRO A 37 13.350 11.703 -10.397 1.00 33.33 C ATOM 528 CG PRO A 37 12.199 12.273 -11.158 1.00 74.14 C ATOM 529 CD PRO A 37 12.254 11.648 -12.525 1.00 3.15 C ATOM 0 HA PRO A 37 14.589 9.981 -11.025 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.140 11.677 -9.328 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.248 12.306 -10.531 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.254 12.047 -10.664 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.273 13.359 -11.222 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.257 11.520 -12.947 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.820 12.264 -13.224 1.00 3.15 H new ATOM 537 N ALA A 38 13.663 8.235 -9.653 1.00 5.25 N ATOM 538 CA ALA A 38 13.171 7.093 -8.864 1.00 34.34 C ATOM 539 C ALA A 38 12.297 7.514 -7.675 1.00 32.33 C ATOM 540 O ALA A 38 12.471 8.595 -7.111 1.00 13.31 O ATOM 541 CB ALA A 38 14.345 6.256 -8.375 1.00 11.05 C ATOM 0 H ALA A 38 14.655 8.174 -9.882 1.00 5.25 H new ATOM 0 HA ALA A 38 12.538 6.502 -9.526 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.973 5.413 -7.792 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.909 5.885 -9.231 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.995 6.870 -7.751 1.00 11.05 H new ATOM 547 N GLY A 39 11.383 6.624 -7.281 1.00 34.21 N ATOM 548 CA GLY A 39 10.432 6.919 -6.215 1.00 13.01 C ATOM 549 C GLY A 39 9.003 6.975 -6.732 1.00 60.32 C ATOM 550 O GLY A 39 8.113 7.532 -6.088 1.00 53.32 O ATOM 0 H GLY A 39 11.284 5.693 -7.687 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.508 6.157 -5.439 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.689 7.872 -5.752 1.00 13.01 H new ATOM 554 N TRP A 40 8.795 6.390 -7.909 1.00 51.51 N ATOM 555 CA TRP A 40 7.487 6.363 -8.563 1.00 73.43 C ATOM 556 C TRP A 40 7.039 4.932 -8.832 1.00 13.52 C ATOM 557 O TRP A 40 7.689 3.971 -8.414 1.00 74.51 O ATOM 558 CB TRP A 40 7.552 7.140 -9.886 1.00 45.14 C ATOM 559 CG TRP A 40 8.823 6.898 -10.649 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.882 7.743 -10.724 1.00 34.43 C ATOM 561 CD2 TRP A 40 9.174 5.746 -11.435 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.878 7.200 -11.489 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.468 5.974 -11.944 1.00 71.13 C ATOM 564 CE3 TRP A 40 8.529 4.547 -11.756 1.00 32.41 C ATOM 565 CZ2 TRP A 40 11.125 5.051 -12.754 1.00 14.53 C ATOM 566 CZ3 TRP A 40 9.181 3.633 -12.564 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.468 3.889 -13.053 1.00 62.31 C ATOM 0 H TRP A 40 9.530 5.920 -8.438 1.00 51.51 H new ATOM 0 HA TRP A 40 6.762 6.831 -7.897 1.00 73.43 H new ATOM 0 HB2 TRP A 40 6.702 6.858 -10.508 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.456 8.206 -9.680 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.932 8.710 -10.246 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.778 7.636 -11.688 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.539 4.338 -11.379 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 12.118 5.246 -13.132 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 8.689 2.707 -12.822 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.952 3.154 -13.679 1.00 62.31 H new ATOM 578 N ARG A 41 5.929 4.805 -9.547 1.00 24.31 N ATOM 579 CA ARG A 41 5.422 3.518 -9.995 1.00 20.05 C ATOM 580 C ARG A 41 4.572 3.737 -11.250 1.00 55.23 C ATOM 581 O ARG A 41 3.669 4.578 -11.273 1.00 13.03 O ATOM 582 CB ARG A 41 4.622 2.827 -8.875 1.00 53.34 C ATOM 583 CG ARG A 41 3.412 3.620 -8.389 1.00 52.42 C ATOM 584 CD ARG A 41 2.904 3.126 -7.038 1.00 12.34 C ATOM 585 NE ARG A 41 3.875 3.387 -5.970 1.00 63.22 N ATOM 586 CZ ARG A 41 3.549 3.748 -4.729 1.00 44.45 C ATOM 587 NH1 ARG A 41 2.274 3.858 -4.372 1.00 42.12 N ATOM 588 NH2 ARG A 41 4.501 3.996 -3.843 1.00 31.14 N ATOM 0 H ARG A 41 5.353 5.597 -9.833 1.00 24.31 H new ATOM 0 HA ARG A 41 6.252 2.856 -10.242 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.285 1.854 -9.232 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.286 2.644 -8.030 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.678 4.674 -8.312 1.00 52.42 H new ATOM 0 HG3 ARG A 41 2.612 3.546 -9.125 1.00 52.42 H new ATOM 0 HD2 ARG A 41 1.960 3.617 -6.801 1.00 12.34 H new ATOM 0 HD3 ARG A 41 2.701 2.056 -7.093 1.00 12.34 H new ATOM 0 HE ARG A 41 4.865 3.286 -6.192 1.00 63.22 H new ATOM 0 HH11 ARG A 41 1.536 3.666 -5.050 1.00 42.12 H new ATOM 0 HH12 ARG A 41 2.033 4.135 -3.420 1.00 42.12 H new ATOM 0 HH21 ARG A 41 5.482 3.911 -4.111 1.00 31.14 H new ATOM 0 HH22 ARG A 41 4.254 4.272 -2.893 1.00 31.14 H new ATOM 602 N VAL A 42 4.893 3.009 -12.308 1.00 41.41 N ATOM 603 CA VAL A 42 4.235 3.194 -13.599 1.00 54.33 C ATOM 604 C VAL A 42 3.012 2.287 -13.715 1.00 41.04 C ATOM 605 O VAL A 42 3.051 1.128 -13.296 1.00 60.22 O ATOM 606 CB VAL A 42 5.219 2.922 -14.770 1.00 3.04 C ATOM 607 CG1 VAL A 42 5.702 1.471 -14.769 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.586 3.289 -16.109 1.00 13.44 C ATOM 0 H VAL A 42 5.607 2.281 -12.301 1.00 41.41 H new ATOM 0 HA VAL A 42 3.907 4.232 -13.662 1.00 54.33 H new ATOM 0 HB VAL A 42 6.092 3.558 -14.623 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.389 1.316 -15.601 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.215 1.259 -13.831 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.847 0.803 -14.874 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.294 3.090 -16.913 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.686 2.693 -16.262 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.324 4.347 -16.110 1.00 13.44 H new ATOM 618 N VAL A 43 1.917 2.813 -14.272 1.00 12.04 N ATOM 619 CA VAL A 43 0.689 2.027 -14.404 1.00 4.12 C ATOM 620 C VAL A 43 0.540 1.494 -15.827 1.00 0.32 C ATOM 621 O VAL A 43 -0.152 0.503 -16.062 1.00 14.03 O ATOM 622 CB VAL A 43 -0.576 2.828 -13.998 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.530 3.190 -12.516 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.738 4.083 -14.849 1.00 73.33 C ATOM 0 H VAL A 43 1.856 3.765 -14.633 1.00 12.04 H new ATOM 0 HA VAL A 43 0.777 1.189 -13.713 1.00 4.12 H new ATOM 0 HB VAL A 43 -1.442 2.191 -14.175 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.426 3.751 -12.251 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -0.483 2.279 -11.920 1.00 51.05 H new ATOM 0 HG13 VAL A 43 0.352 3.799 -12.317 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.634 4.620 -14.538 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.133 4.725 -14.720 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.829 3.802 -15.898 1.00 73.33 H new ATOM 634 N HIS A 44 1.198 2.162 -16.770 1.00 64.55 N ATOM 635 CA HIS A 44 1.225 1.728 -18.168 1.00 44.42 C ATOM 636 C HIS A 44 2.534 2.169 -18.819 1.00 73.35 C ATOM 637 O HIS A 44 2.936 3.329 -18.673 1.00 2.12 O ATOM 638 CB HIS A 44 0.029 2.300 -18.946 1.00 33.41 C ATOM 639 CG HIS A 44 -1.296 1.719 -18.558 1.00 64.22 C ATOM 640 ND1 HIS A 44 -2.305 2.455 -17.973 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.776 0.459 -18.676 1.00 24.33 C ATOM 642 CE1 HIS A 44 -3.343 1.672 -17.747 1.00 61.35 C ATOM 643 NE2 HIS A 44 -3.049 0.454 -18.163 1.00 12.24 N ATOM 0 H HIS A 44 1.726 3.016 -16.590 1.00 64.55 H new ATOM 0 HA HIS A 44 1.156 0.640 -18.193 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.003 3.379 -18.797 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.189 2.130 -20.011 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -1.253 -0.387 -19.097 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -4.276 1.977 -17.297 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -3.666 -0.357 -18.112 1.00 12.24 H new ATOM 652 N GLY A 45 3.184 1.242 -19.527 1.00 42.11 N ATOM 653 CA GLY A 45 4.494 1.496 -20.119 1.00 12.53 C ATOM 654 C GLY A 45 4.405 2.013 -21.546 1.00 61.03 C ATOM 655 O GLY A 45 3.312 2.091 -22.105 1.00 13.13 O ATOM 0 H GLY A 45 2.820 0.306 -19.703 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.030 2.222 -19.507 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.078 0.576 -20.106 1.00 12.53 H new ATOM 659 N GLU A 46 5.567 2.345 -22.127 1.00 70.20 N ATOM 660 CA GLU A 46 5.657 2.979 -23.452 1.00 12.32 C ATOM 661 C GLU A 46 4.751 2.271 -24.470 1.00 41.42 C ATOM 662 O GLU A 46 4.796 1.045 -24.604 1.00 12.04 O ATOM 663 CB GLU A 46 7.124 2.966 -23.937 1.00 10.22 C ATOM 664 CG GLU A 46 7.551 4.209 -24.723 1.00 43.31 C ATOM 665 CD GLU A 46 6.767 4.414 -26.010 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.198 3.909 -27.068 1.00 62.12 O ATOM 667 OE2 GLU A 46 5.731 5.107 -25.977 1.00 5.12 O ATOM 0 H GLU A 46 6.474 2.181 -21.690 1.00 70.20 H new ATOM 0 HA GLU A 46 5.315 4.010 -23.364 1.00 12.32 H new ATOM 0 HB2 GLU A 46 7.777 2.859 -23.071 1.00 10.22 H new ATOM 0 HB3 GLU A 46 7.277 2.087 -24.563 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.431 5.088 -24.090 1.00 43.31 H new ATOM 0 HG3 GLU A 46 8.612 4.131 -24.962 1.00 43.31 H new ATOM 674 N ALA A 47 3.956 3.053 -25.199 1.00 23.10 N ATOM 675 CA ALA A 47 2.954 2.506 -26.111 1.00 63.51 C ATOM 676 C ALA A 47 2.753 3.407 -27.332 1.00 73.41 C ATOM 677 O ALA A 47 3.354 4.478 -27.442 1.00 62.32 O ATOM 678 CB ALA A 47 1.641 2.297 -25.372 1.00 61.02 C ATOM 0 H ALA A 47 3.987 4.072 -25.175 1.00 23.10 H new ATOM 0 HA ALA A 47 3.314 1.544 -26.475 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.898 1.889 -26.058 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.794 1.601 -24.547 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.288 3.251 -24.981 1.00 61.02 H new ATOM 684 N ASP A 48 1.884 2.970 -28.237 1.00 43.44 N ATOM 685 CA ASP A 48 1.711 3.622 -29.535 1.00 51.31 C ATOM 686 C ASP A 48 0.512 4.571 -29.539 1.00 41.22 C ATOM 687 O ASP A 48 -0.218 4.685 -28.548 1.00 41.42 O ATOM 688 CB ASP A 48 1.543 2.555 -30.625 1.00 34.15 C ATOM 689 CG ASP A 48 2.724 1.595 -30.679 1.00 34.52 C ATOM 690 OD1 ASP A 48 3.701 1.880 -31.401 1.00 44.10 O ATOM 691 OD2 ASP A 48 2.688 0.558 -29.980 1.00 61.52 O ATOM 0 H ASP A 48 1.282 2.159 -28.095 1.00 43.44 H new ATOM 0 HA ASP A 48 2.601 4.219 -29.735 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.628 1.992 -30.442 1.00 34.15 H new ATOM 0 HB3 ASP A 48 1.429 3.042 -31.593 1.00 34.15 H new ATOM 696 N ARG A 49 0.308 5.239 -30.673 1.00 53.53 N ATOM 697 CA ARG A 49 -0.768 6.220 -30.826 1.00 35.31 C ATOM 698 C ARG A 49 -2.136 5.551 -30.636 1.00 63.41 C ATOM 699 O ARG A 49 -3.011 6.078 -29.939 1.00 64.05 O ATOM 700 CB ARG A 49 -0.657 6.893 -32.210 1.00 64.50 C ATOM 701 CG ARG A 49 -1.516 8.149 -32.395 1.00 25.32 C ATOM 702 CD ARG A 49 -2.969 7.833 -32.744 1.00 61.13 C ATOM 703 NE ARG A 49 -3.757 9.052 -32.933 1.00 44.12 N ATOM 704 CZ ARG A 49 -4.787 9.159 -33.771 1.00 64.24 C ATOM 705 NH1 ARG A 49 -5.165 8.115 -34.499 1.00 24.55 N ATOM 706 NH2 ARG A 49 -5.442 10.306 -33.877 1.00 74.33 N ATOM 0 H ARG A 49 0.880 5.117 -31.509 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.671 6.988 -30.059 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.386 7.156 -32.386 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.935 6.166 -32.973 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -1.488 8.739 -31.479 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -1.084 8.765 -33.184 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.003 7.233 -33.653 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -3.412 7.233 -31.949 1.00 61.13 H new ATOM 0 HE ARG A 49 -3.500 9.874 -32.387 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -4.666 7.229 -34.417 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -5.954 8.199 -35.140 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -5.158 11.109 -33.316 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -6.230 10.386 -34.519 1.00 74.33 H new ATOM 720 N ALA A 50 -2.309 4.386 -31.252 1.00 72.03 N ATOM 721 CA ALA A 50 -3.518 3.585 -31.064 1.00 51.03 C ATOM 722 C ALA A 50 -3.761 3.347 -29.577 1.00 12.03 C ATOM 723 O ALA A 50 -4.883 3.464 -29.082 1.00 12.24 O ATOM 724 CB ALA A 50 -3.389 2.256 -31.805 1.00 12.12 C ATOM 0 H ALA A 50 -1.627 3.973 -31.888 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.370 4.127 -31.473 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.295 1.668 -31.658 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.248 2.445 -32.869 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.532 1.705 -31.418 1.00 12.12 H new ATOM 730 N ALA A 51 -2.677 3.046 -28.872 1.00 52.32 N ATOM 731 CA ALA A 51 -2.717 2.799 -27.438 1.00 4.44 C ATOM 732 C ALA A 51 -3.100 4.070 -26.674 1.00 42.22 C ATOM 733 O ALA A 51 -3.737 4.013 -25.613 1.00 11.11 O ATOM 734 CB ALA A 51 -1.367 2.271 -26.979 1.00 13.05 C ATOM 0 H ALA A 51 -1.745 2.967 -29.280 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.480 2.050 -27.226 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.395 2.085 -25.905 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.143 1.341 -27.502 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.594 3.007 -27.200 1.00 13.05 H new ATOM 740 N CYS A 52 -2.688 5.221 -27.208 1.00 32.44 N ATOM 741 CA CYS A 52 -3.103 6.514 -26.665 1.00 51.42 C ATOM 742 C CYS A 52 -4.620 6.642 -26.731 1.00 23.32 C ATOM 743 O CYS A 52 -5.277 6.934 -25.726 1.00 3.22 O ATOM 744 CB CYS A 52 -2.433 7.665 -27.427 1.00 61.32 C ATOM 745 SG CYS A 52 -2.895 9.316 -26.846 1.00 33.32 S ATOM 0 H CYS A 52 -2.068 5.283 -28.015 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.788 6.571 -25.623 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.351 7.555 -27.349 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.686 7.581 -28.484 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.275 10.214 -27.552 1.00 33.32 H new ATOM 751 N LEU A 53 -5.166 6.383 -27.916 1.00 43.35 N ATOM 752 CA LEU A 53 -6.609 6.448 -28.135 1.00 74.32 C ATOM 753 C LEU A 53 -7.344 5.495 -27.194 1.00 2.01 C ATOM 754 O LEU A 53 -8.407 5.820 -26.662 1.00 41.12 O ATOM 755 CB LEU A 53 -6.939 6.095 -29.592 1.00 44.01 C ATOM 756 CG LEU A 53 -6.277 6.986 -30.656 1.00 62.22 C ATOM 757 CD1 LEU A 53 -6.586 6.467 -32.056 1.00 70.12 C ATOM 758 CD2 LEU A 53 -6.728 8.439 -30.507 1.00 15.11 C ATOM 0 H LEU A 53 -4.628 6.125 -28.743 1.00 43.35 H new ATOM 0 HA LEU A 53 -6.939 7.466 -27.927 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.643 5.062 -29.773 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.020 6.144 -29.723 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.198 6.950 -30.506 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.109 7.110 -32.796 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.206 5.451 -32.160 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -7.664 6.469 -32.215 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.246 9.050 -31.271 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -7.810 8.498 -30.624 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.450 8.807 -29.519 1.00 15.11 H new ATOM 770 N GLU A 54 -6.775 4.314 -27.000 1.00 54.41 N ATOM 771 CA GLU A 54 -7.403 3.288 -26.180 1.00 14.33 C ATOM 772 C GLU A 54 -7.252 3.572 -24.678 1.00 52.22 C ATOM 773 O GLU A 54 -8.124 3.203 -23.892 1.00 22.30 O ATOM 774 CB GLU A 54 -6.864 1.903 -26.568 1.00 0.25 C ATOM 775 CG GLU A 54 -7.207 1.536 -28.013 1.00 41.53 C ATOM 776 CD GLU A 54 -6.745 0.146 -28.429 1.00 73.12 C ATOM 777 OE1 GLU A 54 -5.583 -0.001 -28.865 1.00 55.44 O ATOM 778 OE2 GLU A 54 -7.561 -0.800 -28.364 1.00 65.32 O ATOM 0 H GLU A 54 -5.877 4.042 -27.400 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.475 3.303 -26.377 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.782 1.886 -26.437 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.278 1.152 -25.896 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.287 1.603 -28.147 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.757 2.271 -28.680 1.00 41.53 H new ATOM 785 N TYR A 55 -6.175 4.258 -24.273 1.00 63.34 N ATOM 786 CA TYR A 55 -5.993 4.599 -22.854 1.00 53.30 C ATOM 787 C TYR A 55 -7.077 5.567 -22.386 1.00 12.43 C ATOM 788 O TYR A 55 -7.740 5.327 -21.373 1.00 25.40 O ATOM 789 CB TYR A 55 -4.605 5.206 -22.562 1.00 54.33 C ATOM 790 CG TYR A 55 -4.489 5.768 -21.156 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.497 4.925 -20.048 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.391 7.139 -20.936 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.417 5.431 -18.767 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.306 7.650 -19.656 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.320 6.794 -18.576 1.00 71.24 C ATOM 796 OH TYR A 55 -4.240 7.296 -17.301 1.00 1.32 O ATOM 0 H TYR A 55 -5.431 4.582 -24.891 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.071 3.662 -22.302 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.842 4.441 -22.706 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.402 5.998 -23.282 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.567 3.857 -20.194 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.381 7.813 -21.779 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.430 4.764 -17.918 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -4.229 8.716 -19.502 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.176 8.273 -17.338 1.00 1.32 H new ATOM 806 N ILE A 56 -7.243 6.669 -23.119 1.00 72.14 N ATOM 807 CA ILE A 56 -8.243 7.678 -22.770 1.00 54.34 C ATOM 808 C ILE A 56 -9.644 7.064 -22.756 1.00 35.30 C ATOM 809 O ILE A 56 -10.474 7.397 -21.910 1.00 14.25 O ATOM 810 CB ILE A 56 -8.204 8.896 -23.742 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.377 9.852 -23.463 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.217 8.438 -25.199 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.351 11.115 -24.301 1.00 32.34 C ATOM 0 H ILE A 56 -6.700 6.885 -23.955 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.000 8.041 -21.771 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.272 9.434 -23.568 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.314 9.325 -23.646 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -9.366 10.127 -22.408 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.189 9.309 -25.854 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.346 7.811 -25.391 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.125 7.867 -25.393 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -10.209 11.738 -24.047 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.432 11.665 -24.101 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.394 10.851 -25.358 1.00 32.34 H new ATOM 825 N GLU A 57 -9.874 6.130 -23.671 1.00 31.32 N ATOM 826 CA GLU A 57 -11.179 5.498 -23.824 1.00 13.01 C ATOM 827 C GLU A 57 -11.483 4.563 -22.650 1.00 51.21 C ATOM 828 O GLU A 57 -12.612 4.538 -22.149 1.00 71.31 O ATOM 829 CB GLU A 57 -11.231 4.748 -25.156 1.00 52.35 C ATOM 830 CG GLU A 57 -12.589 4.136 -25.469 1.00 14.33 C ATOM 831 CD GLU A 57 -12.668 3.580 -26.879 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.764 4.384 -27.830 1.00 53.13 O ATOM 833 OE2 GLU A 57 -12.646 2.346 -27.042 1.00 43.21 O ATOM 0 H GLU A 57 -9.167 5.791 -24.323 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.947 6.272 -23.825 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.959 5.434 -25.958 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.481 3.957 -25.145 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.797 3.338 -24.756 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.363 4.892 -25.337 1.00 14.33 H new ATOM 840 N GLU A 58 -10.483 3.792 -22.218 1.00 12.22 N ATOM 841 CA GLU A 58 -10.619 2.956 -21.021 1.00 60.15 C ATOM 842 C GLU A 58 -10.950 3.824 -19.802 1.00 33.10 C ATOM 843 O GLU A 58 -11.619 3.372 -18.870 1.00 31.32 O ATOM 844 CB GLU A 58 -9.326 2.161 -20.770 1.00 74.11 C ATOM 845 CG GLU A 58 -9.165 0.918 -21.648 1.00 63.14 C ATOM 846 CD GLU A 58 -10.071 -0.233 -21.219 1.00 0.13 C ATOM 847 OE1 GLU A 58 -11.225 -0.306 -21.695 1.00 74.42 O ATOM 848 OE2 GLU A 58 -9.633 -1.068 -20.396 1.00 52.44 O ATOM 0 H GLU A 58 -9.574 3.728 -22.676 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.435 2.251 -21.183 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.472 2.819 -20.933 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -9.299 1.857 -19.724 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -9.384 1.180 -22.683 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -8.127 0.588 -21.615 1.00 63.14 H new ATOM 855 N HIS A 59 -10.464 5.068 -19.827 1.00 11.51 N ATOM 856 CA HIS A 59 -10.754 6.059 -18.786 1.00 45.14 C ATOM 857 C HIS A 59 -10.410 5.522 -17.392 1.00 52.43 C ATOM 858 O HIS A 59 -11.299 5.279 -16.569 1.00 13.30 O ATOM 859 CB HIS A 59 -12.228 6.493 -18.857 1.00 40.10 C ATOM 860 CG HIS A 59 -12.581 7.620 -17.932 1.00 63.15 C ATOM 861 ND1 HIS A 59 -13.188 7.433 -16.707 1.00 32.20 N ATOM 862 CD2 HIS A 59 -12.413 8.957 -18.063 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.374 8.604 -16.129 1.00 40.20 C ATOM 864 NE2 HIS A 59 -12.912 9.544 -16.929 1.00 25.42 N ATOM 0 H HIS A 59 -9.858 5.417 -20.570 1.00 11.51 H new ATOM 0 HA HIS A 59 -10.126 6.931 -18.966 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.459 6.791 -19.880 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.859 5.635 -18.625 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.968 9.467 -18.905 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -13.828 8.765 -15.163 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -12.924 10.545 -16.736 1.00 25.42 H new