USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 311 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 19 MET CE :methyl 161:sc= -0.0909 (180deg=-0.55) USER MOD Single : A 25 ASN : amide:sc= 0.339 K(o=0.34,f=-3.5!) USER MOD Single : A 29 GLN : amide:sc= -0.0358 X(o=-0.036,f=-0.53) USER MOD Single : A 30 HIS : no HD1:sc= -0.212 X(o=-0.21,f=-0.45) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -91:sc= 0.189 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot -120:sc= 0.517 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 7.978 -24.249 -21.545 1.00 22.32 N ATOM 240 CA GLY A 18 9.046 -23.530 -20.880 1.00 55.12 C ATOM 241 C GLY A 18 9.799 -24.416 -19.905 1.00 21.01 C ATOM 242 O GLY A 18 9.258 -25.413 -19.418 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.739 -23.138 -21.624 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.632 -22.674 -20.348 1.00 55.12 H new ATOM 246 N MET A 19 11.046 -24.058 -19.618 1.00 71.05 N ATOM 247 CA MET A 19 11.881 -24.838 -18.711 1.00 33.54 C ATOM 248 C MET A 19 11.841 -24.222 -17.316 1.00 63.41 C ATOM 249 O MET A 19 12.072 -23.021 -17.154 1.00 61.02 O ATOM 250 CB MET A 19 13.330 -24.902 -19.220 1.00 64.03 C ATOM 251 CG MET A 19 13.458 -25.440 -20.641 1.00 15.00 C ATOM 252 SD MET A 19 15.171 -25.609 -21.184 1.00 45.42 S ATOM 253 CE MET A 19 15.769 -26.883 -20.071 1.00 24.42 C ATOM 0 H MET A 19 11.502 -23.230 -20.002 1.00 71.05 H new ATOM 0 HA MET A 19 11.491 -25.855 -18.667 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.765 -23.903 -19.179 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.914 -25.532 -18.549 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.967 -26.411 -20.701 1.00 15.00 H new ATOM 0 HG3 MET A 19 12.931 -24.774 -21.324 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.673 -27.331 -20.483 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.993 -26.442 -19.100 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.005 -27.651 -19.953 1.00 24.42 H new ATOM 263 N PHE A 20 11.535 -25.044 -16.318 1.00 61.25 N ATOM 264 CA PHE A 20 11.441 -24.588 -14.934 1.00 32.04 C ATOM 265 C PHE A 20 12.263 -25.515 -14.036 1.00 71.52 C ATOM 266 O PHE A 20 12.551 -26.651 -14.417 1.00 70.12 O ATOM 267 CB PHE A 20 9.973 -24.578 -14.461 1.00 3.13 C ATOM 268 CG PHE A 20 8.963 -24.195 -15.524 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.027 -22.969 -16.174 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.944 -25.071 -15.869 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.098 -22.631 -17.144 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.014 -24.736 -16.834 1.00 71.41 C ATOM 273 CZ PHE A 20 7.089 -23.515 -17.472 1.00 15.24 C ATOM 0 H PHE A 20 11.346 -26.039 -16.443 1.00 61.25 H new ATOM 0 HA PHE A 20 11.831 -23.572 -14.874 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.722 -25.569 -14.082 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.880 -23.884 -13.626 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.811 -22.271 -15.920 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.877 -26.029 -15.376 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.163 -21.676 -17.644 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.227 -25.431 -17.089 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.361 -23.251 -18.225 1.00 15.24 H new ATOM 283 N PHE A 21 12.638 -25.040 -12.852 1.00 10.12 N ATOM 284 CA PHE A 21 13.405 -25.850 -11.899 1.00 12.01 C ATOM 285 C PHE A 21 12.538 -26.241 -10.703 1.00 31.14 C ATOM 286 O PHE A 21 11.628 -25.500 -10.323 1.00 62.34 O ATOM 287 CB PHE A 21 14.685 -25.118 -11.428 1.00 11.41 C ATOM 288 CG PHE A 21 14.698 -23.625 -11.660 1.00 11.11 C ATOM 289 CD1 PHE A 21 15.113 -23.105 -12.878 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.310 -22.746 -10.660 1.00 14.31 C ATOM 291 CE1 PHE A 21 15.137 -21.742 -13.093 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.333 -21.379 -10.869 1.00 22.23 C ATOM 293 CZ PHE A 21 14.747 -20.876 -12.088 1.00 73.54 C ATOM 0 H PHE A 21 12.425 -24.098 -12.525 1.00 10.12 H new ATOM 0 HA PHE A 21 13.716 -26.758 -12.415 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.819 -25.305 -10.362 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.543 -25.556 -11.939 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.421 -23.775 -13.667 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.986 -23.134 -9.706 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.461 -21.352 -14.047 1.00 70.43 H new ATOM 0 HE2 PHE A 21 14.028 -20.706 -10.081 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.766 -19.809 -12.255 1.00 73.54 H new ATOM 303 N VAL A 22 12.822 -27.403 -10.107 1.00 32.43 N ATOM 304 CA VAL A 22 12.032 -27.908 -8.987 1.00 52.22 C ATOM 305 C VAL A 22 12.746 -27.605 -7.675 1.00 31.51 C ATOM 306 O VAL A 22 13.921 -27.958 -7.502 1.00 75.34 O ATOM 307 CB VAL A 22 11.764 -29.435 -9.095 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.931 -29.929 -7.910 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.076 -29.769 -10.416 1.00 1.01 C ATOM 0 H VAL A 22 13.594 -28.010 -10.384 1.00 32.43 H new ATOM 0 HA VAL A 22 11.067 -27.403 -9.015 1.00 52.22 H new ATOM 0 HB VAL A 22 12.724 -29.950 -9.070 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.757 -31.000 -8.009 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.467 -29.733 -6.981 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.975 -29.406 -7.894 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.897 -30.843 -10.472 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.125 -29.239 -10.475 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.714 -29.464 -11.246 1.00 1.01 H new ATOM 319 N LEU A 23 12.026 -26.940 -6.770 1.00 13.42 N ATOM 320 CA LEU A 23 12.564 -26.500 -5.482 1.00 60.42 C ATOM 321 C LEU A 23 11.950 -27.310 -4.342 1.00 65.53 C ATOM 322 O LEU A 23 10.987 -28.058 -4.546 1.00 63.14 O ATOM 323 CB LEU A 23 12.272 -25.004 -5.247 1.00 73.02 C ATOM 324 CG LEU A 23 13.000 -24.008 -6.168 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.606 -24.205 -7.621 1.00 65.11 C ATOM 326 CD2 LEU A 23 12.722 -22.573 -5.727 1.00 32.23 C ATOM 0 H LEU A 23 11.047 -26.690 -6.911 1.00 13.42 H new ATOM 0 HA LEU A 23 13.643 -26.656 -5.503 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.199 -24.845 -5.354 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.529 -24.764 -4.215 1.00 73.02 H new ATOM 0 HG LEU A 23 14.070 -24.199 -6.086 1.00 31.12 H new ATOM 0 HD11 LEU A 23 13.138 -23.486 -8.243 1.00 65.11 H new ATOM 0 HD12 LEU A 23 12.864 -25.217 -7.934 1.00 65.11 H new ATOM 0 HD13 LEU A 23 11.532 -24.054 -7.730 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.244 -21.882 -6.388 1.00 32.23 H new ATOM 0 HD22 LEU A 23 11.650 -22.380 -5.772 1.00 32.23 H new ATOM 0 HD23 LEU A 23 13.073 -22.432 -4.705 1.00 32.23 H new ATOM 338 N ILE A 24 12.496 -27.136 -3.142 1.00 4.03 N ATOM 339 CA ILE A 24 11.992 -27.815 -1.955 1.00 14.44 C ATOM 340 C ILE A 24 12.311 -27.005 -0.695 1.00 20.22 C ATOM 341 O ILE A 24 13.258 -26.207 -0.677 1.00 63.42 O ATOM 342 CB ILE A 24 12.606 -29.232 -1.815 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.842 -30.072 -0.777 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.080 -29.141 -1.429 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.461 -31.432 -0.519 1.00 72.04 C ATOM 0 H ILE A 24 13.294 -26.525 -2.967 1.00 4.03 H new ATOM 0 HA ILE A 24 10.912 -27.907 -2.067 1.00 14.44 H new ATOM 0 HB ILE A 24 12.522 -29.726 -2.783 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.796 -29.520 0.162 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.816 -30.208 -1.117 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.494 -30.145 -1.335 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.625 -28.594 -2.199 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.175 -28.619 -0.477 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.868 -31.967 0.223 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.482 -32.004 -1.447 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.478 -31.304 -0.148 1.00 72.04 H new ATOM 357 N ASN A 25 11.506 -27.206 0.345 1.00 75.55 N ATOM 358 CA ASN A 25 11.784 -26.661 1.673 1.00 14.42 C ATOM 359 C ASN A 25 11.724 -27.798 2.694 1.00 33.01 C ATOM 360 O ASN A 25 11.046 -28.801 2.454 1.00 70.04 O ATOM 361 CB ASN A 25 10.792 -25.538 2.025 1.00 41.24 C ATOM 362 CG ASN A 25 11.136 -24.814 3.322 1.00 20.01 C ATOM 363 OD1 ASN A 25 12.283 -24.824 3.780 1.00 54.42 O ATOM 364 ND2 ASN A 25 10.149 -24.160 3.915 1.00 44.54 N ATOM 0 H ASN A 25 10.645 -27.750 0.292 1.00 75.55 H new ATOM 0 HA ASN A 25 12.781 -26.220 1.687 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.767 -24.815 1.209 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.790 -25.960 2.107 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.325 -23.644 4.777 1.00 44.54 H new ATOM 0 HD22 ASN A 25 9.213 -24.172 3.510 1.00 44.54 H new ATOM 371 N ASP A 26 12.406 -27.617 3.830 1.00 0.51 N ATOM 372 CA ASP A 26 12.699 -28.704 4.788 1.00 41.45 C ATOM 373 C ASP A 26 11.491 -29.598 5.087 1.00 23.42 C ATOM 374 O ASP A 26 11.652 -30.781 5.396 1.00 60.33 O ATOM 375 CB ASP A 26 13.249 -28.129 6.099 1.00 15.32 C ATOM 376 CG ASP A 26 13.729 -29.214 7.061 1.00 11.14 C ATOM 377 OD1 ASP A 26 12.911 -29.733 7.849 1.00 61.30 O ATOM 378 OD2 ASP A 26 14.935 -29.539 7.046 1.00 61.45 O ATOM 0 H ASP A 26 12.775 -26.711 4.118 1.00 0.51 H new ATOM 0 HA ASP A 26 13.449 -29.333 4.308 1.00 41.45 H new ATOM 0 HB2 ASP A 26 14.076 -27.454 5.877 1.00 15.32 H new ATOM 0 HB3 ASP A 26 12.474 -27.535 6.584 1.00 15.32 H new ATOM 383 N GLU A 27 10.287 -29.050 4.985 1.00 22.54 N ATOM 384 CA GLU A 27 9.066 -29.827 5.217 1.00 61.02 C ATOM 385 C GLU A 27 8.739 -30.699 3.997 1.00 61.13 C ATOM 386 O GLU A 27 7.580 -31.052 3.777 1.00 71.33 O ATOM 387 CB GLU A 27 7.877 -28.897 5.518 1.00 25.02 C ATOM 388 CG GLU A 27 8.049 -28.018 6.758 1.00 4.32 C ATOM 389 CD GLU A 27 9.125 -26.958 6.590 1.00 34.53 C ATOM 390 OE1 GLU A 27 9.068 -26.204 5.601 1.00 73.21 O ATOM 391 OE2 GLU A 27 10.033 -26.870 7.442 1.00 24.01 O ATOM 0 H GLU A 27 10.125 -28.072 4.744 1.00 22.54 H new ATOM 0 HA GLU A 27 9.240 -30.471 6.079 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.709 -28.254 4.654 1.00 25.02 H new ATOM 0 HB3 GLU A 27 6.981 -29.505 5.642 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.100 -27.532 6.986 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.298 -28.648 7.612 1.00 4.32 H new ATOM 398 N GLU A 28 9.779 -31.079 3.243 1.00 74.33 N ATOM 399 CA GLU A 28 9.624 -31.723 1.941 1.00 5.20 C ATOM 400 C GLU A 28 8.624 -30.960 1.082 1.00 42.14 C ATOM 401 O GLU A 28 7.976 -31.523 0.191 1.00 30.30 O ATOM 402 CB GLU A 28 9.223 -33.188 2.109 1.00 11.13 C ATOM 403 CG GLU A 28 10.259 -33.998 2.876 1.00 44.12 C ATOM 404 CD GLU A 28 11.649 -33.921 2.262 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.874 -34.548 1.203 1.00 15.51 O ATOM 406 OE2 GLU A 28 12.525 -33.235 2.834 1.00 33.23 O ATOM 0 H GLU A 28 10.751 -30.946 3.523 1.00 74.33 H new ATOM 0 HA GLU A 28 10.584 -31.703 1.425 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.268 -33.241 2.631 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.074 -33.634 1.126 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.302 -33.641 3.905 1.00 44.12 H new ATOM 0 HG3 GLU A 28 9.942 -35.040 2.914 1.00 44.12 H new ATOM 413 N GLN A 29 8.539 -29.658 1.333 1.00 64.21 N ATOM 414 CA GLN A 29 7.621 -28.804 0.628 1.00 51.25 C ATOM 415 C GLN A 29 8.103 -28.650 -0.807 1.00 33.51 C ATOM 416 O GLN A 29 9.167 -28.085 -1.048 1.00 74.21 O ATOM 417 CB GLN A 29 7.560 -27.449 1.339 1.00 71.23 C ATOM 418 CG GLN A 29 6.615 -26.454 0.700 1.00 15.21 C ATOM 419 CD GLN A 29 5.151 -26.862 0.777 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.721 -27.524 1.719 1.00 50.34 O ATOM 421 NE2 GLN A 29 4.375 -26.472 -0.221 1.00 41.25 N ATOM 0 H GLN A 29 9.107 -29.177 2.030 1.00 64.21 H new ATOM 0 HA GLN A 29 6.619 -29.233 0.616 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.257 -27.608 2.374 1.00 71.23 H new ATOM 0 HB3 GLN A 29 8.561 -27.019 1.363 1.00 71.23 H new ATOM 0 HG2 GLN A 29 6.739 -25.486 1.185 1.00 15.21 H new ATOM 0 HG3 GLN A 29 6.892 -26.324 -0.346 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.766 -25.923 -0.987 1.00 41.25 H new ATOM 0 HE22 GLN A 29 3.386 -26.720 -0.225 1.00 41.25 H new ATOM 430 N HIS A 30 7.315 -29.139 -1.750 1.00 71.42 N ATOM 431 CA HIS A 30 7.727 -29.182 -3.148 1.00 42.33 C ATOM 432 C HIS A 30 7.151 -28.004 -3.919 1.00 72.03 C ATOM 433 O HIS A 30 5.970 -27.686 -3.787 1.00 21.01 O ATOM 434 CB HIS A 30 7.317 -30.521 -3.787 1.00 50.11 C ATOM 435 CG HIS A 30 5.908 -30.948 -3.484 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.578 -31.746 -2.403 1.00 62.20 N ATOM 437 CD2 HIS A 30 4.745 -30.705 -4.136 1.00 60.32 C ATOM 438 CE1 HIS A 30 4.276 -31.973 -2.408 1.00 74.33 C ATOM 439 NE2 HIS A 30 3.748 -31.354 -3.448 1.00 40.22 N ATOM 0 H HIS A 30 6.383 -29.514 -1.574 1.00 71.42 H new ATOM 0 HA HIS A 30 8.813 -29.105 -3.191 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.436 -30.445 -4.868 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.001 -31.298 -3.444 1.00 50.11 H new ATOM 0 HD2 HIS A 30 4.624 -30.112 -5.030 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.735 -32.565 -1.684 1.00 74.33 H new ATOM 0 HE2 HIS A 30 2.760 -31.357 -3.700 1.00 40.22 H new ATOM 448 N SER A 31 7.997 -27.360 -4.709 1.00 35.33 N ATOM 449 CA SER A 31 7.611 -26.179 -5.466 1.00 44.32 C ATOM 450 C SER A 31 8.266 -26.223 -6.840 1.00 41.34 C ATOM 451 O SER A 31 9.208 -26.988 -7.064 1.00 42.53 O ATOM 452 CB SER A 31 8.022 -24.909 -4.703 1.00 53.22 C ATOM 453 OG SER A 31 7.555 -23.731 -5.344 1.00 51.33 O ATOM 0 H SER A 31 8.968 -27.641 -4.843 1.00 35.33 H new ATOM 0 HA SER A 31 6.529 -26.163 -5.594 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.626 -24.951 -3.688 1.00 53.22 H new ATOM 0 HB3 SER A 31 9.108 -24.871 -4.620 1.00 53.22 H new ATOM 0 HG SER A 31 7.834 -22.946 -4.829 1.00 51.33 H new ATOM 459 N LEU A 32 7.765 -25.410 -7.752 1.00 3.13 N ATOM 460 CA LEU A 32 8.268 -25.369 -9.118 1.00 2.12 C ATOM 461 C LEU A 32 8.414 -23.915 -9.558 1.00 23.13 C ATOM 462 O LEU A 32 7.418 -23.191 -9.655 1.00 0.03 O ATOM 463 CB LEU A 32 7.307 -26.137 -10.050 1.00 20.23 C ATOM 464 CG LEU A 32 7.953 -27.230 -10.916 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.894 -27.958 -11.741 1.00 31.30 C ATOM 466 CD2 LEU A 32 9.028 -26.635 -11.817 1.00 54.31 C ATOM 0 H LEU A 32 7.000 -24.760 -7.570 1.00 3.13 H new ATOM 0 HA LEU A 32 9.246 -25.848 -9.169 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.527 -26.595 -9.441 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.817 -25.419 -10.708 1.00 20.23 H new ATOM 0 HG LEU A 32 8.427 -27.956 -10.256 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.371 -28.728 -12.347 1.00 31.30 H new ATOM 0 HD12 LEU A 32 6.167 -28.421 -11.073 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.387 -27.246 -12.392 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.473 -27.425 -12.422 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.581 -25.885 -12.470 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.799 -26.169 -11.204 1.00 54.31 H new ATOM 478 N TRP A 33 9.645 -23.483 -9.815 1.00 3.12 N ATOM 479 CA TRP A 33 9.909 -22.083 -10.132 1.00 32.24 C ATOM 480 C TRP A 33 10.394 -21.937 -11.578 1.00 54.31 C ATOM 481 O TRP A 33 11.260 -22.693 -12.021 1.00 25.10 O ATOM 482 CB TRP A 33 10.948 -21.517 -9.156 1.00 63.34 C ATOM 483 CG TRP A 33 10.750 -20.064 -8.851 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.526 -19.019 -9.262 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.694 -19.496 -8.068 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.018 -17.840 -8.775 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.896 -18.106 -8.040 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.596 -20.031 -7.384 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.042 -17.243 -7.359 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.751 -19.172 -6.708 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.977 -17.792 -6.700 1.00 1.12 C ATOM 0 H TRP A 33 10.473 -24.079 -9.810 1.00 3.12 H new ATOM 0 HA TRP A 33 8.982 -21.519 -10.029 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.908 -22.084 -8.226 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.944 -21.660 -9.575 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.408 -19.107 -9.879 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.414 -16.914 -8.936 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.413 -21.095 -7.385 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.215 -16.177 -7.351 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.901 -19.573 -6.176 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.297 -17.147 -6.163 1.00 1.12 H new ATOM 502 N PRO A 34 9.841 -20.966 -12.334 1.00 25.13 N ATOM 503 CA PRO A 34 10.198 -20.752 -13.740 1.00 42.25 C ATOM 504 C PRO A 34 11.512 -19.982 -13.908 1.00 14.23 C ATOM 505 O PRO A 34 11.916 -19.220 -13.030 1.00 50.31 O ATOM 506 CB PRO A 34 9.018 -19.927 -14.266 1.00 31.40 C ATOM 507 CG PRO A 34 8.582 -19.123 -13.087 1.00 22.21 C ATOM 508 CD PRO A 34 8.815 -19.999 -11.880 1.00 51.42 C ATOM 0 HA PRO A 34 10.361 -21.690 -14.271 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.317 -19.287 -15.096 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.215 -20.567 -14.631 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.152 -18.197 -13.013 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.531 -18.845 -13.171 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.164 -19.418 -11.026 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.900 -20.504 -11.570 1.00 51.42 H new ATOM 516 N THR A 35 12.156 -20.174 -15.054 1.00 20.31 N ATOM 517 CA THR A 35 13.417 -19.505 -15.370 1.00 14.53 C ATOM 518 C THR A 35 13.249 -17.983 -15.412 1.00 24.53 C ATOM 519 O THR A 35 14.203 -17.232 -15.193 1.00 70.21 O ATOM 520 CB THR A 35 13.964 -20.002 -16.727 1.00 2.34 C ATOM 521 OG1 THR A 35 12.892 -20.060 -17.680 1.00 13.41 O ATOM 522 CG2 THR A 35 14.610 -21.379 -16.596 1.00 20.12 C ATOM 0 H THR A 35 11.821 -20.796 -15.790 1.00 20.31 H new ATOM 0 HA THR A 35 14.126 -19.751 -14.579 1.00 14.53 H new ATOM 0 HB THR A 35 14.728 -19.302 -17.065 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.489 -20.953 -17.665 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.984 -21.699 -17.568 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.437 -21.327 -15.888 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.870 -22.095 -16.238 1.00 20.12 H new ATOM 530 N PHE A 36 12.025 -17.544 -15.675 1.00 54.32 N ATOM 531 CA PHE A 36 11.711 -16.122 -15.812 1.00 23.33 C ATOM 532 C PHE A 36 11.597 -15.428 -14.449 1.00 20.31 C ATOM 533 O PHE A 36 11.255 -14.244 -14.374 1.00 11.01 O ATOM 534 CB PHE A 36 10.405 -15.966 -16.602 1.00 71.31 C ATOM 535 CG PHE A 36 10.405 -16.732 -17.902 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.209 -16.328 -18.953 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.616 -17.864 -18.064 1.00 72.31 C ATOM 538 CE1 PHE A 36 11.226 -17.028 -20.141 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.630 -18.572 -19.251 1.00 4.13 C ATOM 540 CZ PHE A 36 10.436 -18.154 -20.290 1.00 61.34 C ATOM 0 H PHE A 36 11.221 -18.160 -15.800 1.00 54.32 H new ATOM 0 HA PHE A 36 12.528 -15.641 -16.349 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.572 -16.306 -15.987 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.237 -14.909 -16.810 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.832 -15.453 -18.841 1.00 21.12 H new ATOM 0 HD2 PHE A 36 8.984 -18.195 -17.253 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.855 -16.698 -20.954 1.00 35.02 H new ATOM 0 HE2 PHE A 36 9.012 -19.450 -19.365 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.450 -18.705 -21.219 1.00 61.34 H new ATOM 550 N ALA A 37 11.883 -16.164 -13.378 1.00 31.31 N ATOM 551 CA ALA A 37 11.848 -15.616 -12.025 1.00 2.32 C ATOM 552 C ALA A 37 13.018 -16.159 -11.208 1.00 65.11 C ATOM 553 O ALA A 37 13.532 -17.241 -11.498 1.00 71.31 O ATOM 554 CB ALA A 37 10.521 -15.945 -11.353 1.00 32.12 C ATOM 0 H ALA A 37 12.144 -17.149 -13.422 1.00 31.31 H new ATOM 0 HA ALA A 37 11.941 -14.531 -12.082 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.511 -15.530 -10.345 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.704 -15.514 -11.931 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.398 -17.027 -11.301 1.00 32.12 H new ATOM 560 N ASP A 38 13.447 -15.401 -10.204 1.00 62.40 N ATOM 561 CA ASP A 38 14.575 -15.801 -9.358 1.00 71.51 C ATOM 562 C ASP A 38 14.106 -16.610 -8.153 1.00 32.04 C ATOM 563 O ASP A 38 12.977 -16.446 -7.679 1.00 55.21 O ATOM 564 CB ASP A 38 15.381 -14.576 -8.901 1.00 73.44 C ATOM 565 CG ASP A 38 16.302 -14.055 -9.990 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.458 -14.528 -10.077 1.00 12.15 O ATOM 567 OD2 ASP A 38 15.882 -13.173 -10.768 1.00 71.03 O ATOM 0 H ASP A 38 13.032 -14.504 -9.953 1.00 62.40 H new ATOM 0 HA ASP A 38 15.225 -16.437 -9.959 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.695 -13.785 -8.598 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.972 -14.839 -8.023 1.00 73.44 H new ATOM 572 N VAL A 39 14.998 -17.472 -7.664 1.00 54.22 N ATOM 573 CA VAL A 39 14.694 -18.405 -6.581 1.00 43.22 C ATOM 574 C VAL A 39 14.280 -17.671 -5.300 1.00 15.13 C ATOM 575 O VAL A 39 15.015 -16.811 -4.809 1.00 15.20 O ATOM 576 CB VAL A 39 15.912 -19.317 -6.278 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.605 -20.290 -5.138 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.339 -20.073 -7.536 1.00 12.12 C ATOM 0 H VAL A 39 15.955 -17.542 -8.010 1.00 54.22 H new ATOM 0 HA VAL A 39 13.857 -19.018 -6.916 1.00 43.22 H new ATOM 0 HB VAL A 39 16.738 -18.682 -5.958 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.477 -20.916 -4.949 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.359 -19.729 -4.237 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.760 -20.920 -5.415 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.195 -20.708 -7.306 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.513 -20.691 -7.887 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.615 -19.360 -8.313 1.00 12.12 H new ATOM 588 N PRO A 40 13.092 -18.000 -4.749 1.00 15.15 N ATOM 589 CA PRO A 40 12.612 -17.410 -3.496 1.00 14.42 C ATOM 590 C PRO A 40 13.462 -17.847 -2.300 1.00 75.04 C ATOM 591 O PRO A 40 13.634 -19.050 -2.040 1.00 54.23 O ATOM 592 CB PRO A 40 11.168 -17.924 -3.373 1.00 2.52 C ATOM 593 CG PRO A 40 11.129 -19.167 -4.197 1.00 3.34 C ATOM 594 CD PRO A 40 12.125 -18.964 -5.310 1.00 13.40 C ATOM 0 HA PRO A 40 12.672 -16.322 -3.503 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.910 -18.131 -2.334 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.454 -17.186 -3.738 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.387 -20.040 -3.598 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.129 -19.339 -4.596 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.609 -19.900 -5.588 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.647 -18.573 -6.208 1.00 13.40 H new ATOM 602 N ALA A 41 13.993 -16.856 -1.586 1.00 33.41 N ATOM 603 CA ALA A 41 14.874 -17.092 -0.448 1.00 52.11 C ATOM 604 C ALA A 41 14.251 -18.074 0.542 1.00 43.14 C ATOM 605 O ALA A 41 13.108 -17.900 0.972 1.00 23.12 O ATOM 606 CB ALA A 41 15.204 -15.773 0.245 1.00 52.40 C ATOM 0 H ALA A 41 13.824 -15.869 -1.781 1.00 33.41 H new ATOM 0 HA ALA A 41 15.797 -17.536 -0.821 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.862 -15.962 1.093 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.702 -15.107 -0.459 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.284 -15.307 0.597 1.00 52.40 H new ATOM 612 N GLY A 42 15.011 -19.101 0.890 1.00 10.21 N ATOM 613 CA GLY A 42 14.540 -20.121 1.807 1.00 25.41 C ATOM 614 C GLY A 42 14.279 -21.433 1.098 1.00 61.12 C ATOM 615 O GLY A 42 14.412 -22.505 1.694 1.00 34.40 O ATOM 0 H GLY A 42 15.961 -19.248 0.548 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.279 -20.273 2.593 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.625 -19.781 2.291 1.00 25.41 H new ATOM 619 N TRP A 43 13.942 -21.356 -0.189 1.00 42.44 N ATOM 620 CA TRP A 43 13.667 -22.553 -0.985 1.00 35.33 C ATOM 621 C TRP A 43 14.930 -22.984 -1.726 1.00 5.14 C ATOM 622 O TRP A 43 15.590 -22.158 -2.361 1.00 44.43 O ATOM 623 CB TRP A 43 12.539 -22.279 -1.987 1.00 0.31 C ATOM 624 CG TRP A 43 11.268 -21.796 -1.347 1.00 11.10 C ATOM 625 CD1 TRP A 43 11.027 -20.553 -0.832 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.059 -22.545 -1.161 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.750 -20.485 -0.340 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.134 -21.692 -0.533 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.668 -23.853 -1.469 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.844 -22.102 -0.205 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.388 -24.258 -1.142 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.488 -23.383 -0.520 1.00 1.41 C ATOM 0 H TRP A 43 13.853 -20.479 -0.702 1.00 42.44 H new ATOM 0 HA TRP A 43 13.353 -23.355 -0.317 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.878 -21.535 -2.708 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.331 -23.192 -2.545 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.740 -19.742 -0.815 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.327 -19.667 0.099 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.354 -24.533 -1.953 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.150 -21.432 0.281 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.076 -25.267 -1.370 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.492 -23.728 -0.285 1.00 1.41 H new ATOM 643 N ARG A 44 15.273 -24.269 -1.645 1.00 11.32 N ATOM 644 CA ARG A 44 16.482 -24.773 -2.291 1.00 5.43 C ATOM 645 C ARG A 44 16.116 -25.546 -3.561 1.00 3.31 C ATOM 646 O ARG A 44 15.153 -26.315 -3.573 1.00 13.14 O ATOM 647 CB ARG A 44 17.297 -25.646 -1.315 1.00 25.21 C ATOM 648 CG ARG A 44 16.704 -27.028 -1.036 1.00 12.21 C ATOM 649 CD ARG A 44 17.473 -27.766 0.060 1.00 42.25 C ATOM 650 NE ARG A 44 17.166 -29.200 0.085 1.00 33.10 N ATOM 651 CZ ARG A 44 16.339 -29.790 0.957 1.00 75.23 C ATOM 652 NH1 ARG A 44 15.723 -29.078 1.894 1.00 51.22 N ATOM 653 NH2 ARG A 44 16.132 -31.099 0.892 1.00 70.20 N ATOM 0 H ARG A 44 14.735 -24.975 -1.142 1.00 11.32 H new ATOM 0 HA ARG A 44 17.109 -23.928 -2.577 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.302 -25.773 -1.717 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.397 -25.112 -0.370 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.660 -26.922 -0.739 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.717 -27.620 -1.951 1.00 12.21 H new ATOM 0 HD2 ARG A 44 18.543 -27.628 -0.094 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.232 -27.328 1.028 1.00 42.25 H new ATOM 0 HE ARG A 44 17.616 -29.792 -0.614 1.00 33.10 H new ATOM 0 HH11 ARG A 44 15.878 -28.072 1.954 1.00 51.22 H new ATOM 0 HH12 ARG A 44 15.095 -29.538 2.553 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.603 -31.655 0.178 1.00 70.20 H new ATOM 0 HH22 ARG A 44 15.502 -31.549 1.556 1.00 70.20 H new ATOM 667 N VAL A 45 16.869 -25.310 -4.633 1.00 33.52 N ATOM 668 CA VAL A 45 16.612 -25.957 -5.918 1.00 3.11 C ATOM 669 C VAL A 45 17.162 -27.382 -5.916 1.00 0.20 C ATOM 670 O VAL A 45 18.343 -27.600 -5.623 1.00 14.01 O ATOM 671 CB VAL A 45 17.249 -25.165 -7.089 1.00 42.52 C ATOM 672 CG1 VAL A 45 16.954 -25.841 -8.429 1.00 31.31 C ATOM 673 CG2 VAL A 45 16.760 -23.718 -7.093 1.00 40.23 C ATOM 0 H VAL A 45 17.665 -24.673 -4.637 1.00 33.52 H new ATOM 0 HA VAL A 45 15.532 -25.980 -6.061 1.00 3.11 H new ATOM 0 HB VAL A 45 18.329 -25.159 -6.945 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.411 -25.267 -9.235 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.364 -26.851 -8.425 1.00 31.31 H new ATOM 0 HG13 VAL A 45 15.876 -25.888 -8.583 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.220 -23.181 -7.923 1.00 40.23 H new ATOM 0 HG22 VAL A 45 15.676 -23.701 -7.205 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.035 -23.238 -6.154 1.00 40.23 H new ATOM 683 N VAL A 46 16.303 -28.348 -6.223 1.00 33.24 N ATOM 684 CA VAL A 46 16.697 -29.757 -6.270 1.00 13.35 C ATOM 685 C VAL A 46 16.933 -30.198 -7.709 1.00 21.32 C ATOM 686 O VAL A 46 17.836 -30.990 -7.997 1.00 22.43 O ATOM 687 CB VAL A 46 15.618 -30.666 -5.627 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.091 -30.028 -4.359 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.467 -30.962 -6.590 1.00 11.10 C ATOM 0 H VAL A 46 15.321 -28.182 -6.445 1.00 33.24 H new ATOM 0 HA VAL A 46 17.622 -29.856 -5.702 1.00 13.35 H new ATOM 0 HB VAL A 46 16.091 -31.618 -5.385 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.334 -30.674 -3.914 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.910 -29.890 -3.653 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.649 -29.060 -4.595 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.735 -31.602 -6.097 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.991 -30.027 -6.886 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.854 -31.468 -7.475 1.00 11.10 H new ATOM 699 N PHE A 47 16.112 -29.676 -8.609 1.00 63.21 N ATOM 700 CA PHE A 47 16.181 -30.043 -10.016 1.00 72.55 C ATOM 701 C PHE A 47 16.382 -28.780 -10.838 1.00 11.21 C ATOM 702 O PHE A 47 15.579 -27.857 -10.739 1.00 10.30 O ATOM 703 CB PHE A 47 14.886 -30.765 -10.440 1.00 21.25 C ATOM 704 CG PHE A 47 15.038 -31.691 -11.627 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.518 -31.229 -12.846 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.695 -33.033 -11.519 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.652 -32.082 -13.925 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.826 -33.889 -12.595 1.00 61.52 C ATOM 709 CZ PHE A 47 15.304 -33.413 -13.801 1.00 51.14 C ATOM 0 H PHE A 47 15.387 -28.994 -8.388 1.00 63.21 H new ATOM 0 HA PHE A 47 17.016 -30.723 -10.183 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.513 -31.341 -9.593 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.129 -30.017 -10.675 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.790 -30.189 -12.952 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.320 -33.412 -10.580 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.029 -31.708 -14.865 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.555 -34.930 -12.494 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.405 -34.080 -14.644 1.00 51.14 H new ATOM 719 N GLY A 48 17.463 -28.732 -11.613 1.00 65.51 N ATOM 720 CA GLY A 48 17.733 -27.576 -12.453 1.00 3.32 C ATOM 721 C GLY A 48 16.667 -27.369 -13.512 1.00 73.14 C ATOM 722 O GLY A 48 15.722 -28.154 -13.611 1.00 32.53 O ATOM 0 H GLY A 48 18.159 -29.475 -11.674 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.799 -26.685 -11.829 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.702 -27.700 -12.936 1.00 3.32 H new ATOM 726 N GLU A 49 16.821 -26.315 -14.307 1.00 43.12 N ATOM 727 CA GLU A 49 15.852 -25.991 -15.344 1.00 43.14 C ATOM 728 C GLU A 49 15.641 -27.181 -16.284 1.00 60.45 C ATOM 729 O GLU A 49 16.581 -27.689 -16.906 1.00 2.22 O ATOM 730 CB GLU A 49 16.271 -24.729 -16.126 1.00 51.44 C ATOM 731 CG GLU A 49 17.608 -24.824 -16.864 1.00 44.04 C ATOM 732 CD GLU A 49 18.803 -25.054 -15.947 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.914 -24.360 -14.920 1.00 63.23 O ATOM 734 OE2 GLU A 49 19.637 -25.941 -16.241 1.00 54.24 O ATOM 0 H GLU A 49 17.610 -25.671 -14.251 1.00 43.12 H new ATOM 0 HA GLU A 49 14.901 -25.775 -14.858 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.491 -24.497 -16.851 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.319 -23.891 -15.430 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.556 -25.637 -17.588 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.767 -23.905 -17.428 1.00 44.04 H new ATOM 741 N ALA A 50 14.402 -27.643 -16.340 1.00 15.04 N ATOM 742 CA ALA A 50 14.019 -28.783 -17.158 1.00 15.21 C ATOM 743 C ALA A 50 12.641 -28.544 -17.760 1.00 3.12 C ATOM 744 O ALA A 50 11.936 -27.620 -17.353 1.00 24.11 O ATOM 745 CB ALA A 50 14.019 -30.054 -16.319 1.00 15.15 C ATOM 0 H ALA A 50 13.628 -27.235 -15.815 1.00 15.04 H new ATOM 0 HA ALA A 50 14.741 -28.902 -17.966 1.00 15.21 H new ATOM 0 HB1 ALA A 50 13.731 -30.901 -16.942 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.017 -30.223 -15.915 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.309 -29.948 -15.499 1.00 15.15 H new ATOM 751 N SER A 51 12.270 -29.354 -18.740 1.00 24.24 N ATOM 752 CA SER A 51 10.946 -29.257 -19.338 1.00 52.43 C ATOM 753 C SER A 51 9.885 -29.551 -18.277 1.00 62.51 C ATOM 754 O SER A 51 10.071 -30.439 -17.440 1.00 55.12 O ATOM 755 CB SER A 51 10.815 -30.224 -20.519 1.00 22.31 C ATOM 756 OG SER A 51 9.590 -30.029 -21.206 1.00 22.35 O ATOM 0 H SER A 51 12.863 -30.083 -19.137 1.00 24.24 H new ATOM 0 HA SER A 51 10.798 -28.246 -19.717 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.648 -30.078 -21.207 1.00 22.31 H new ATOM 0 HB3 SER A 51 10.874 -31.251 -20.160 1.00 22.31 H new ATOM 0 HG SER A 51 9.532 -30.657 -21.956 1.00 22.35 H new ATOM 762 N ARG A 52 8.781 -28.806 -18.324 1.00 22.34 N ATOM 763 CA ARG A 52 7.726 -28.883 -17.308 1.00 33.32 C ATOM 764 C ARG A 52 7.340 -30.335 -17.016 1.00 54.14 C ATOM 765 O ARG A 52 7.117 -30.704 -15.865 1.00 52.31 O ATOM 766 CB ARG A 52 6.504 -28.069 -17.780 1.00 3.52 C ATOM 767 CG ARG A 52 5.456 -27.759 -16.705 1.00 42.23 C ATOM 768 CD ARG A 52 4.481 -28.904 -16.479 1.00 23.53 C ATOM 769 NE ARG A 52 3.389 -28.514 -15.580 1.00 22.00 N ATOM 770 CZ ARG A 52 2.287 -29.236 -15.368 1.00 21.21 C ATOM 771 NH1 ARG A 52 2.116 -30.411 -15.963 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.351 -28.782 -14.546 1.00 1.50 N ATOM 0 H ARG A 52 8.591 -28.132 -19.066 1.00 22.34 H new ATOM 0 HA ARG A 52 8.101 -28.458 -16.377 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.858 -27.127 -18.199 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.018 -28.614 -18.589 1.00 3.52 H new ATOM 0 HG2 ARG A 52 5.962 -27.529 -15.767 1.00 42.23 H new ATOM 0 HG3 ARG A 52 4.900 -26.867 -16.994 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.068 -29.226 -17.435 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.012 -29.757 -16.058 1.00 23.53 H new ATOM 0 HE ARG A 52 3.479 -27.628 -15.082 1.00 22.00 H new ATOM 0 HH11 ARG A 52 2.833 -30.773 -16.592 1.00 61.40 H new ATOM 0 HH12 ARG A 52 1.268 -30.951 -15.791 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.475 -27.884 -14.078 1.00 1.50 H new ATOM 0 HH22 ARG A 52 0.507 -29.331 -14.381 1.00 1.50 H new ATOM 786 N ALA A 53 7.289 -31.157 -18.061 1.00 30.50 N ATOM 787 CA ALA A 53 6.909 -32.562 -17.920 1.00 22.15 C ATOM 788 C ALA A 53 7.939 -33.338 -17.097 1.00 62.54 C ATOM 789 O ALA A 53 7.577 -34.187 -16.282 1.00 54.12 O ATOM 790 CB ALA A 53 6.726 -33.204 -19.291 1.00 32.44 C ATOM 0 H ALA A 53 7.506 -30.875 -19.017 1.00 30.50 H new ATOM 0 HA ALA A 53 5.960 -32.600 -17.386 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.443 -34.250 -19.168 1.00 32.44 H new ATOM 0 HB2 ALA A 53 5.943 -32.678 -19.837 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.661 -33.144 -19.849 1.00 32.44 H new ATOM 796 N SER A 54 9.219 -33.034 -17.303 1.00 73.43 N ATOM 797 CA SER A 54 10.298 -33.685 -16.559 1.00 14.52 C ATOM 798 C SER A 54 10.263 -33.221 -15.104 1.00 44.42 C ATOM 799 O SER A 54 10.447 -34.012 -14.163 1.00 24.13 O ATOM 800 CB SER A 54 11.655 -33.357 -17.204 1.00 35.32 C ATOM 801 OG SER A 54 12.720 -34.052 -16.570 1.00 32.13 O ATOM 0 H SER A 54 9.536 -32.340 -17.980 1.00 73.43 H new ATOM 0 HA SER A 54 10.161 -34.766 -16.587 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.628 -33.619 -18.262 1.00 35.32 H new ATOM 0 HB3 SER A 54 11.835 -32.284 -17.146 1.00 35.32 H new ATOM 0 HG SER A 54 13.567 -33.821 -17.006 1.00 32.13 H new ATOM 807 N CYS A 55 10.005 -31.930 -14.930 1.00 64.42 N ATOM 808 CA CYS A 55 9.868 -31.337 -13.611 1.00 0.12 C ATOM 809 C CYS A 55 8.762 -32.045 -12.832 1.00 61.34 C ATOM 810 O CYS A 55 8.971 -32.490 -11.704 1.00 2.11 O ATOM 811 CB CYS A 55 9.556 -29.844 -13.744 1.00 24.25 C ATOM 812 SG CYS A 55 10.715 -28.947 -14.803 1.00 34.22 S ATOM 0 H CYS A 55 9.886 -31.269 -15.698 1.00 64.42 H new ATOM 0 HA CYS A 55 10.805 -31.453 -13.066 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.549 -29.727 -14.143 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.560 -29.392 -12.752 1.00 24.25 H new ATOM 0 HG CYS A 55 11.297 -28.011 -14.114 1.00 34.22 H new ATOM 818 N VAL A 56 7.591 -32.164 -13.462 1.00 30.54 N ATOM 819 CA VAL A 56 6.456 -32.854 -12.861 1.00 40.14 C ATOM 820 C VAL A 56 6.783 -34.328 -12.647 1.00 14.44 C ATOM 821 O VAL A 56 6.350 -34.930 -11.668 1.00 25.45 O ATOM 822 CB VAL A 56 5.180 -32.717 -13.729 1.00 40.34 C ATOM 823 CG1 VAL A 56 4.024 -33.529 -13.144 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.785 -31.248 -13.864 1.00 22.04 C ATOM 0 H VAL A 56 7.407 -31.788 -14.392 1.00 30.54 H new ATOM 0 HA VAL A 56 6.260 -32.385 -11.897 1.00 40.14 H new ATOM 0 HB VAL A 56 5.402 -33.114 -14.720 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.142 -33.413 -13.774 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.304 -34.582 -13.101 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.801 -33.172 -12.139 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.887 -31.168 -14.476 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.589 -30.832 -12.876 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.597 -30.695 -14.336 1.00 22.04 H new ATOM 834 N GLU A 57 7.564 -34.894 -13.564 1.00 20.53 N ATOM 835 CA GLU A 57 7.991 -36.285 -13.461 1.00 63.13 C ATOM 836 C GLU A 57 8.729 -36.503 -12.141 1.00 50.11 C ATOM 837 O GLU A 57 8.495 -37.492 -11.440 1.00 23.30 O ATOM 838 CB GLU A 57 8.897 -36.649 -14.644 1.00 41.24 C ATOM 839 CG GLU A 57 9.183 -38.140 -14.771 1.00 22.23 C ATOM 840 CD GLU A 57 7.930 -38.967 -15.019 1.00 72.21 C ATOM 841 OE1 GLU A 57 7.154 -38.618 -15.935 1.00 2.33 O ATOM 842 OE2 GLU A 57 7.725 -39.979 -14.313 1.00 62.23 O ATOM 0 H GLU A 57 7.915 -34.408 -14.389 1.00 20.53 H new ATOM 0 HA GLU A 57 7.113 -36.930 -13.486 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.432 -36.299 -15.566 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.842 -36.116 -14.542 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.886 -38.301 -15.589 1.00 22.23 H new ATOM 0 HG3 GLU A 57 9.668 -38.490 -13.860 1.00 22.23 H new ATOM 849 N TYR A 58 9.620 -35.569 -11.801 1.00 31.40 N ATOM 850 CA TYR A 58 10.323 -35.622 -10.520 1.00 21.01 C ATOM 851 C TYR A 58 9.360 -35.362 -9.356 1.00 34.14 C ATOM 852 O TYR A 58 9.275 -36.163 -8.421 1.00 14.54 O ATOM 853 CB TYR A 58 11.476 -34.607 -10.464 1.00 21.12 C ATOM 854 CG TYR A 58 12.152 -34.578 -9.102 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.083 -35.548 -8.738 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.824 -33.603 -8.166 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.672 -35.538 -7.487 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.401 -33.594 -6.913 1.00 50.22 C ATOM 859 CZ TYR A 58 13.325 -34.562 -6.577 1.00 32.20 C ATOM 860 OH TYR A 58 13.892 -34.557 -5.322 1.00 3.54 O ATOM 0 H TYR A 58 9.869 -34.774 -12.390 1.00 31.40 H new ATOM 0 HA TYR A 58 10.739 -36.625 -10.427 1.00 21.01 H new ATOM 0 HB2 TYR A 58 12.213 -34.855 -11.228 1.00 21.12 H new ATOM 0 HB3 TYR A 58 11.095 -33.613 -10.699 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.349 -36.320 -9.444 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.105 -32.840 -8.425 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.400 -36.291 -7.224 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.130 -32.832 -6.197 1.00 50.22 H new ATOM 0 HH TYR A 58 13.539 -33.802 -4.807 1.00 3.54 H new ATOM 870 N VAL A 59 8.650 -34.234 -9.420 1.00 73.44 N ATOM 871 CA VAL A 59 7.733 -33.823 -8.352 1.00 43.10 C ATOM 872 C VAL A 59 6.735 -34.928 -8.002 1.00 65.21 C ATOM 873 O VAL A 59 6.415 -35.124 -6.831 1.00 73.20 O ATOM 874 CB VAL A 59 6.952 -32.535 -8.731 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.964 -32.147 -7.628 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.910 -31.383 -9.019 1.00 61.22 C ATOM 0 H VAL A 59 8.692 -33.584 -10.205 1.00 73.44 H new ATOM 0 HA VAL A 59 8.355 -33.620 -7.480 1.00 43.10 H new ATOM 0 HB VAL A 59 6.385 -32.745 -9.638 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.431 -31.242 -7.919 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.250 -32.957 -7.478 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.507 -31.966 -6.700 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.339 -30.492 -9.282 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.512 -31.180 -8.133 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.564 -31.653 -9.848 1.00 61.22 H new