USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=5 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= 0.991 K(o=0.99,f=0.15) USER MOD Single : A 26 GLN : amide:sc= -0.0021 X(o=-0.0021,f=-0.042) USER MOD Single : A 27 HIS : no HE2:sc= -0.0972 X(o=-0.097,f=-0.29) USER MOD Single : A 28 SER OG : rot 180:sc= 0.375 USER MOD Single : A 44 HIS : no HE2:sc= -0.616! C(o=-0.62!,f=-5.4!) 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= -0.459 X(o=-0.46,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.120 3.228 -23.274 1.00 33.31 N ATOM 206 CA PHE A 17 -1.005 4.194 -23.212 1.00 3.42 C ATOM 207 C PHE A 17 -0.254 4.080 -21.876 1.00 71.15 C ATOM 208 O PHE A 17 -0.401 3.089 -21.168 1.00 4.05 O ATOM 209 CB PHE A 17 -1.577 5.611 -23.372 1.00 25.25 C ATOM 210 CG PHE A 17 -0.607 6.642 -23.904 1.00 23.11 C ATOM 211 CD1 PHE A 17 0.128 6.394 -25.057 1.00 74.21 C ATOM 212 CD2 PHE A 17 -0.451 7.866 -23.267 1.00 3.25 C ATOM 213 CE1 PHE A 17 0.999 7.344 -25.557 1.00 70.22 C ATOM 214 CE2 PHE A 17 0.415 8.820 -23.768 1.00 25.21 C ATOM 215 CZ PHE A 17 1.141 8.559 -24.915 1.00 45.40 C ATOM 0 HA PHE A 17 -0.298 3.979 -24.013 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.436 5.565 -24.041 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.945 5.948 -22.403 1.00 25.25 H new ATOM 0 HD1 PHE A 17 0.018 5.449 -25.568 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -1.013 8.075 -22.369 1.00 3.25 H new ATOM 0 HE1 PHE A 17 1.569 7.136 -26.450 1.00 70.22 H new ATOM 0 HE2 PHE A 17 0.524 9.769 -23.264 1.00 25.21 H new ATOM 0 HZ PHE A 17 1.818 9.303 -25.308 1.00 45.40 H new ATOM 225 N PHE A 18 0.513 5.108 -21.502 1.00 10.51 N ATOM 226 CA PHE A 18 1.389 5.008 -20.340 1.00 50.04 C ATOM 227 C PHE A 18 1.121 6.120 -19.351 1.00 10.14 C ATOM 228 O PHE A 18 0.813 7.252 -19.732 1.00 64.22 O ATOM 229 CB PHE A 18 2.869 5.031 -20.752 1.00 0.03 C ATOM 230 CG PHE A 18 3.346 6.281 -21.458 1.00 53.34 C ATOM 231 CD1 PHE A 18 3.791 7.381 -20.736 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.379 6.343 -22.845 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.254 8.511 -21.382 1.00 42.02 C ATOM 234 CE2 PHE A 18 3.844 7.470 -23.492 1.00 74.44 C ATOM 235 CZ PHE A 18 4.279 8.556 -22.760 1.00 11.54 C ATOM 0 H PHE A 18 0.543 6.007 -21.983 1.00 10.51 H new ATOM 0 HA PHE A 18 1.173 4.053 -19.861 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.476 4.890 -19.858 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.057 4.177 -21.403 1.00 0.03 H new ATOM 0 HD1 PHE A 18 3.775 7.353 -19.656 1.00 52.42 H new ATOM 0 HD2 PHE A 18 3.036 5.499 -23.425 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.596 9.359 -20.808 1.00 42.02 H new ATOM 0 HE2 PHE A 18 3.867 7.502 -24.571 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.639 9.440 -23.266 1.00 11.54 H new ATOM 245 N VAL A 19 1.233 5.775 -18.070 1.00 64.01 N ATOM 246 CA VAL A 19 0.916 6.701 -16.988 1.00 61.04 C ATOM 247 C VAL A 19 1.835 6.450 -15.785 1.00 43.40 C ATOM 248 O VAL A 19 2.045 5.299 -15.368 1.00 52.44 O ATOM 249 CB VAL A 19 -0.570 6.581 -16.534 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.893 7.611 -15.447 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.535 6.721 -17.718 1.00 2.33 C ATOM 0 H VAL A 19 1.543 4.855 -17.756 1.00 64.01 H new ATOM 0 HA VAL A 19 1.074 7.709 -17.372 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.705 5.584 -16.115 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.936 7.508 -15.146 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.248 7.444 -14.584 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.725 8.615 -15.836 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.562 6.632 -17.363 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.396 7.695 -18.187 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.334 5.936 -18.446 1.00 2.33 H new ATOM 261 N LEU A 20 2.387 7.532 -15.246 1.00 71.33 N ATOM 262 CA LEU A 20 3.263 7.476 -14.081 1.00 52.24 C ATOM 263 C LEU A 20 2.551 8.067 -12.869 1.00 2.41 C ATOM 264 O LEU A 20 1.931 9.131 -12.964 1.00 61.32 O ATOM 265 CB LEU A 20 4.560 8.256 -14.355 1.00 34.34 C ATOM 266 CG LEU A 20 5.597 8.249 -13.217 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.118 6.836 -12.963 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.753 9.197 -13.530 1.00 31.20 C ATOM 0 H LEU A 20 2.239 8.475 -15.606 1.00 71.33 H new ATOM 0 HA LEU A 20 3.513 6.435 -13.878 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.027 7.845 -15.250 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.300 9.291 -14.578 1.00 34.34 H new ATOM 0 HG LEU A 20 5.102 8.599 -12.311 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.849 6.858 -12.155 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.288 6.187 -12.684 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.589 6.454 -13.868 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.473 9.175 -12.712 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.242 8.883 -14.452 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.370 10.211 -13.650 1.00 31.20 H new ATOM 280 N VAL A 21 2.629 7.373 -11.737 1.00 52.14 N ATOM 281 CA VAL A 21 2.025 7.851 -10.503 1.00 71.23 C ATOM 282 C VAL A 21 3.085 8.016 -9.416 1.00 12.22 C ATOM 283 O VAL A 21 3.871 7.100 -9.127 1.00 72.33 O ATOM 284 CB VAL A 21 0.880 6.919 -10.005 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.289 6.926 -10.992 1.00 73.44 C ATOM 286 CG2 VAL A 21 1.382 5.495 -9.773 1.00 14.24 C ATOM 0 H VAL A 21 3.106 6.476 -11.652 1.00 52.14 H new ATOM 0 HA VAL A 21 1.581 8.822 -10.720 1.00 71.23 H new ATOM 0 HB VAL A 21 0.528 7.306 -9.049 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.078 6.269 -10.626 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -0.677 7.940 -11.089 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.054 6.574 -11.965 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.558 4.871 -9.426 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.775 5.091 -10.706 1.00 14.24 H new ATOM 0 HG23 VAL A 21 2.171 5.505 -9.021 1.00 14.24 H new ATOM 296 N ASN A 22 3.122 9.208 -8.846 1.00 5.53 N ATOM 297 CA ASN A 22 4.037 9.530 -7.761 1.00 74.14 C ATOM 298 C ASN A 22 3.340 9.287 -6.428 1.00 13.30 C ATOM 299 O ASN A 22 2.111 9.358 -6.348 1.00 42.42 O ATOM 300 CB ASN A 22 4.481 11.000 -7.856 1.00 33.32 C ATOM 301 CG ASN A 22 5.068 11.360 -9.215 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.347 11.733 -10.137 1.00 41.10 O ATOM 303 ND2 ASN A 22 6.382 11.267 -9.345 1.00 14.32 N ATOM 0 H ASN A 22 2.518 9.982 -9.122 1.00 5.53 H new ATOM 0 HA ASN A 22 4.919 8.894 -7.836 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.626 11.645 -7.654 1.00 33.32 H new ATOM 0 HB3 ASN A 22 5.222 11.200 -7.082 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.825 11.509 -10.231 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.951 10.954 -8.559 1.00 14.32 H new ATOM 310 N ASP A 23 4.120 9.011 -5.384 1.00 70.14 N ATOM 311 CA ASP A 23 3.572 8.784 -4.043 1.00 12.10 C ATOM 312 C ASP A 23 2.739 9.978 -3.580 1.00 71.41 C ATOM 313 O ASP A 23 1.836 9.840 -2.755 1.00 71.12 O ATOM 314 CB ASP A 23 4.702 8.519 -3.039 1.00 34.54 C ATOM 315 CG ASP A 23 5.416 7.209 -3.301 1.00 42.35 C ATOM 316 OD1 ASP A 23 6.339 7.186 -4.141 1.00 1.54 O ATOM 317 OD2 ASP A 23 5.043 6.189 -2.681 1.00 24.14 O ATOM 0 H ASP A 23 5.136 8.939 -5.439 1.00 70.14 H new ATOM 0 HA ASP A 23 2.925 7.909 -4.092 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.422 9.336 -3.083 1.00 34.54 H new ATOM 0 HB3 ASP A 23 4.292 8.510 -2.029 1.00 34.54 H new ATOM 322 N GLU A 24 3.030 11.144 -4.145 1.00 62.34 N ATOM 323 CA GLU A 24 2.345 12.384 -3.783 1.00 11.53 C ATOM 324 C GLU A 24 1.005 12.512 -4.520 1.00 61.53 C ATOM 325 O GLU A 24 0.424 13.597 -4.576 1.00 72.22 O ATOM 326 CB GLU A 24 3.256 13.576 -4.116 1.00 73.32 C ATOM 327 CG GLU A 24 4.645 13.463 -3.494 1.00 13.22 C ATOM 328 CD GLU A 24 5.550 14.642 -3.819 1.00 2.14 C ATOM 329 OE1 GLU A 24 6.253 14.601 -4.853 1.00 11.22 O ATOM 330 OE2 GLU A 24 5.575 15.611 -3.032 1.00 51.24 O ATOM 0 H GLU A 24 3.744 11.259 -4.864 1.00 62.34 H new ATOM 0 HA GLU A 24 2.132 12.372 -2.714 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.355 13.658 -5.198 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.783 14.495 -3.769 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.545 13.379 -2.412 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.118 12.545 -3.843 1.00 13.22 H new ATOM 337 N GLU A 25 0.528 11.394 -5.083 1.00 62.13 N ATOM 338 CA GLU A 25 -0.731 11.347 -5.843 1.00 0.22 C ATOM 339 C GLU A 25 -0.626 12.135 -7.150 1.00 61.13 C ATOM 340 O GLU A 25 -1.616 12.308 -7.869 1.00 70.13 O ATOM 341 CB GLU A 25 -1.917 11.848 -5.003 1.00 4.34 C ATOM 342 CG GLU A 25 -2.254 10.948 -3.821 1.00 45.50 C ATOM 343 CD GLU A 25 -3.530 11.368 -3.109 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.606 11.343 -3.749 1.00 32.12 O ATOM 345 OE2 GLU A 25 -3.473 11.709 -1.906 1.00 62.44 O ATOM 0 H GLU A 25 1.004 10.494 -5.025 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.914 10.302 -6.093 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.692 12.849 -4.634 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.794 11.934 -5.644 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.359 9.921 -4.170 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.426 10.961 -3.112 1.00 45.50 H new ATOM 352 N GLN A 26 0.582 12.599 -7.453 1.00 10.22 N ATOM 353 CA GLN A 26 0.859 13.274 -8.711 1.00 54.01 C ATOM 354 C GLN A 26 0.717 12.280 -9.858 1.00 30.13 C ATOM 355 O GLN A 26 1.407 11.261 -9.894 1.00 21.03 O ATOM 356 CB GLN A 26 2.276 13.869 -8.690 1.00 31.13 C ATOM 357 CG GLN A 26 2.449 15.014 -7.694 1.00 12.34 C ATOM 358 CD GLN A 26 1.749 16.288 -8.139 1.00 24.51 C ATOM 359 OE1 GLN A 26 0.571 16.509 -7.845 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.474 17.142 -8.844 1.00 4.44 N ATOM 0 H GLN A 26 1.390 12.517 -6.836 1.00 10.22 H new ATOM 0 HA GLN A 26 0.147 14.087 -8.852 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.988 13.080 -8.449 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.524 14.228 -9.689 1.00 31.13 H new ATOM 0 HG2 GLN A 26 2.057 14.709 -6.724 1.00 12.34 H new ATOM 0 HG3 GLN A 26 3.512 15.216 -7.559 1.00 12.34 H new ATOM 0 HE21 GLN A 26 3.445 16.924 -9.067 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.062 18.018 -9.164 1.00 4.44 H new ATOM 369 N HIS A 27 -0.200 12.565 -10.772 1.00 62.23 N ATOM 370 CA HIS A 27 -0.444 11.696 -11.918 1.00 32.31 C ATOM 371 C HIS A 27 0.018 12.394 -13.188 1.00 32.43 C ATOM 372 O HIS A 27 -0.549 13.410 -13.588 1.00 70.43 O ATOM 373 CB HIS A 27 -1.933 11.308 -12.002 1.00 4.31 C ATOM 374 CG HIS A 27 -2.880 12.466 -11.872 1.00 71.13 C ATOM 375 ND1 HIS A 27 -3.318 12.948 -10.653 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.474 13.241 -12.813 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.137 13.964 -10.854 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.249 14.163 -12.153 1.00 72.25 N ATOM 0 H HIS A 27 -0.791 13.396 -10.743 1.00 62.23 H new ATOM 0 HA HIS A 27 0.125 10.774 -11.799 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.114 10.811 -12.955 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.153 10.584 -11.218 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -3.051 12.577 -9.741 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -3.359 13.150 -13.883 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -4.632 14.536 -10.084 1.00 60.13 H new ATOM 387 N SER A 28 1.058 11.854 -13.806 1.00 43.31 N ATOM 388 CA SER A 28 1.686 12.492 -14.953 1.00 70.43 C ATOM 389 C SER A 28 2.292 11.431 -15.875 1.00 3.04 C ATOM 390 O SER A 28 1.940 10.250 -15.792 1.00 45.11 O ATOM 391 CB SER A 28 2.766 13.475 -14.461 1.00 24.32 C ATOM 392 OG SER A 28 3.303 14.242 -15.528 1.00 33.21 O ATOM 0 H SER A 28 1.487 10.970 -13.530 1.00 43.31 H new ATOM 0 HA SER A 28 0.939 13.047 -15.521 1.00 70.43 H new ATOM 0 HB2 SER A 28 2.337 14.142 -13.713 1.00 24.32 H new ATOM 0 HB3 SER A 28 3.567 12.921 -13.972 1.00 24.32 H new ATOM 0 HG SER A 28 3.983 14.856 -15.180 1.00 33.21 H new ATOM 398 N LEU A 29 3.195 11.851 -16.751 1.00 3.41 N ATOM 399 CA LEU A 29 3.861 10.949 -17.680 1.00 62.52 C ATOM 400 C LEU A 29 5.371 11.133 -17.579 1.00 23.32 C ATOM 401 O LEU A 29 5.850 12.049 -16.905 1.00 31.35 O ATOM 402 CB LEU A 29 3.386 11.191 -19.128 1.00 32.03 C ATOM 403 CG LEU A 29 3.781 12.541 -19.768 1.00 23.25 C ATOM 404 CD1 LEU A 29 3.465 12.541 -21.263 1.00 5.44 C ATOM 405 CD2 LEU A 29 3.071 13.709 -19.079 1.00 25.14 C ATOM 0 H LEU A 29 3.486 12.825 -16.837 1.00 3.41 H new ATOM 0 HA LEU A 29 3.604 9.924 -17.412 1.00 62.52 H new ATOM 0 HB2 LEU A 29 3.778 10.389 -19.754 1.00 32.03 H new ATOM 0 HB3 LEU A 29 2.299 11.109 -19.149 1.00 32.03 H new ATOM 0 HG LEU A 29 4.855 12.669 -19.636 1.00 23.25 H new ATOM 0 HD11 LEU A 29 3.750 13.500 -21.695 1.00 5.44 H new ATOM 0 HD12 LEU A 29 4.022 11.742 -21.753 1.00 5.44 H new ATOM 0 HD13 LEU A 29 2.397 12.381 -21.409 1.00 5.44 H new ATOM 0 HD21 LEU A 29 3.369 14.645 -19.551 1.00 25.14 H new ATOM 0 HD22 LEU A 29 1.992 13.584 -19.170 1.00 25.14 H new ATOM 0 HD23 LEU A 29 3.346 13.731 -18.024 1.00 25.14 H new ATOM 417 N TRP A 30 6.119 10.267 -18.250 1.00 23.42 N ATOM 418 CA TRP A 30 7.575 10.340 -18.242 1.00 41.14 C ATOM 419 C TRP A 30 8.100 10.144 -19.660 1.00 34.24 C ATOM 420 O TRP A 30 7.396 9.588 -20.508 1.00 3.43 O ATOM 421 CB TRP A 30 8.168 9.270 -17.303 1.00 13.11 C ATOM 422 CG TRP A 30 8.109 7.866 -17.852 1.00 12.31 C ATOM 423 CD1 TRP A 30 9.136 7.163 -18.424 1.00 71.00 C ATOM 424 CD2 TRP A 30 6.971 6.995 -17.882 1.00 3.12 C ATOM 425 NE1 TRP A 30 8.704 5.916 -18.801 1.00 33.35 N ATOM 426 CE2 TRP A 30 7.383 5.790 -18.482 1.00 25.44 C ATOM 427 CE3 TRP A 30 5.646 7.116 -17.462 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.519 4.717 -18.669 1.00 51.20 C ATOM 429 CZ3 TRP A 30 4.788 6.050 -17.649 1.00 55.34 C ATOM 430 CH2 TRP A 30 5.229 4.866 -18.248 1.00 73.31 C ATOM 0 H TRP A 30 5.740 9.503 -18.809 1.00 23.42 H new ATOM 0 HA TRP A 30 7.878 11.320 -17.875 1.00 41.14 H new ATOM 0 HB2 TRP A 30 9.207 9.523 -17.093 1.00 13.11 H new ATOM 0 HB3 TRP A 30 7.634 9.300 -16.353 1.00 13.11 H new ATOM 0 HD1 TRP A 30 10.141 7.536 -18.559 1.00 71.00 H new ATOM 0 HE1 TRP A 30 9.277 5.200 -19.247 1.00 33.35 H new ATOM 0 HE3 TRP A 30 5.297 8.027 -16.999 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.856 3.800 -19.130 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 3.760 6.132 -17.328 1.00 55.34 H new ATOM 0 HH2 TRP A 30 4.533 4.051 -18.381 1.00 73.31 H new ATOM 441 N PRO A 31 9.328 10.614 -19.951 1.00 52.54 N ATOM 442 CA PRO A 31 9.991 10.315 -21.221 1.00 35.33 C ATOM 443 C PRO A 31 10.118 8.805 -21.407 1.00 43.41 C ATOM 444 O PRO A 31 10.994 8.172 -20.817 1.00 35.31 O ATOM 445 CB PRO A 31 11.371 10.978 -21.084 1.00 30.22 C ATOM 446 CG PRO A 31 11.188 12.022 -20.033 1.00 33.12 C ATOM 447 CD PRO A 31 10.158 11.473 -19.083 1.00 24.30 C ATOM 0 HA PRO A 31 9.443 10.682 -22.088 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.131 10.253 -20.794 1.00 30.22 H new ATOM 0 HB3 PRO A 31 11.694 11.418 -22.027 1.00 30.22 H new ATOM 0 HG2 PRO A 31 12.126 12.226 -19.517 1.00 33.12 H new ATOM 0 HG3 PRO A 31 10.854 12.963 -20.471 1.00 33.12 H new ATOM 0 HD2 PRO A 31 10.618 10.905 -18.274 1.00 24.30 H new ATOM 0 HD3 PRO A 31 9.571 12.267 -18.621 1.00 24.30 H new ATOM 455 N ALA A 32 9.222 8.239 -22.207 1.00 64.13 N ATOM 456 CA ALA A 32 9.097 6.788 -22.357 1.00 5.22 C ATOM 457 C ALA A 32 10.370 6.141 -22.905 1.00 54.03 C ATOM 458 O ALA A 32 10.519 4.918 -22.867 1.00 51.42 O ATOM 459 CB ALA A 32 7.914 6.464 -23.257 1.00 31.45 C ATOM 0 H ALA A 32 8.560 8.771 -22.772 1.00 64.13 H new ATOM 0 HA ALA A 32 8.933 6.372 -21.363 1.00 5.22 H new ATOM 0 HB1 ALA A 32 7.825 5.383 -23.366 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.000 6.861 -22.814 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.068 6.916 -24.237 1.00 31.45 H new ATOM 465 N PHE A 33 11.277 6.959 -23.422 1.00 65.24 N ATOM 466 CA PHE A 33 12.527 6.465 -23.996 1.00 41.30 C ATOM 467 C PHE A 33 13.692 6.695 -23.029 1.00 64.43 C ATOM 468 O PHE A 33 14.842 6.371 -23.336 1.00 54.03 O ATOM 469 CB PHE A 33 12.803 7.174 -25.330 1.00 70.23 C ATOM 470 CG PHE A 33 11.643 7.118 -26.296 1.00 14.54 C ATOM 471 CD1 PHE A 33 11.263 5.915 -26.873 1.00 34.35 C ATOM 472 CD2 PHE A 33 10.925 8.264 -26.616 1.00 21.21 C ATOM 473 CE1 PHE A 33 10.196 5.858 -27.750 1.00 3.51 C ATOM 474 CE2 PHE A 33 9.857 8.211 -27.491 1.00 25.54 C ATOM 475 CZ PHE A 33 9.492 7.005 -28.059 1.00 72.43 C ATOM 0 H PHE A 33 11.172 7.973 -23.457 1.00 65.24 H new ATOM 0 HA PHE A 33 12.431 5.394 -24.171 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.051 8.217 -25.133 1.00 70.23 H new ATOM 0 HB3 PHE A 33 13.677 6.722 -25.798 1.00 70.23 H new ATOM 0 HD1 PHE A 33 11.807 5.013 -26.634 1.00 34.35 H new ATOM 0 HD2 PHE A 33 11.206 9.209 -26.175 1.00 21.21 H new ATOM 0 HE1 PHE A 33 9.913 4.915 -28.194 1.00 3.51 H new ATOM 0 HE2 PHE A 33 9.309 9.110 -27.731 1.00 25.54 H new ATOM 0 HZ PHE A 33 8.658 6.960 -28.743 1.00 72.43 H new ATOM 485 N ALA A 34 13.379 7.230 -21.853 1.00 11.31 N ATOM 486 CA ALA A 34 14.392 7.628 -20.876 1.00 4.15 C ATOM 487 C ALA A 34 14.199 6.900 -19.549 1.00 15.35 C ATOM 488 O ALA A 34 13.342 6.016 -19.427 1.00 1.33 O ATOM 489 CB ALA A 34 14.357 9.136 -20.662 1.00 42.14 C ATOM 0 H ALA A 34 12.420 7.400 -21.549 1.00 11.31 H new ATOM 0 HA ALA A 34 15.368 7.349 -21.273 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.116 9.418 -19.932 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.556 9.642 -21.607 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.374 9.428 -20.294 1.00 42.14 H new ATOM 495 N ASP A 35 15.023 7.262 -18.570 1.00 65.10 N ATOM 496 CA ASP A 35 14.976 6.654 -17.244 1.00 21.44 C ATOM 497 C ASP A 35 13.879 7.297 -16.402 1.00 35.34 C ATOM 498 O ASP A 35 13.702 8.516 -16.424 1.00 10.32 O ATOM 499 CB ASP A 35 16.322 6.815 -16.525 1.00 10.33 C ATOM 500 CG ASP A 35 17.496 6.306 -17.339 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.720 5.080 -17.368 1.00 62.15 O ATOM 502 OD2 ASP A 35 18.205 7.134 -17.952 1.00 74.13 O ATOM 0 H ASP A 35 15.739 7.981 -18.672 1.00 65.10 H new ATOM 0 HA ASP A 35 14.762 5.593 -17.370 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.479 7.868 -16.292 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.286 6.280 -15.576 1.00 10.33 H new ATOM 507 N VAL A 36 13.146 6.467 -15.673 1.00 51.02 N ATOM 508 CA VAL A 36 12.124 6.940 -14.743 1.00 14.20 C ATOM 509 C VAL A 36 12.770 7.346 -13.417 1.00 74.22 C ATOM 510 O VAL A 36 13.602 6.604 -12.882 1.00 4.35 O ATOM 511 CB VAL A 36 11.056 5.847 -14.459 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.967 6.376 -13.520 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.448 5.324 -15.759 1.00 3.12 C ATOM 0 H VAL A 36 13.240 5.452 -15.707 1.00 51.02 H new ATOM 0 HA VAL A 36 11.635 7.796 -15.207 1.00 14.20 H new ATOM 0 HB VAL A 36 11.554 5.014 -13.962 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.232 5.592 -13.337 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.417 6.679 -12.575 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.476 7.234 -13.979 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.704 4.561 -15.531 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.973 6.146 -16.295 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.233 4.892 -16.380 1.00 3.12 H new ATOM 523 N PRO A 37 12.412 8.533 -12.875 1.00 42.20 N ATOM 524 CA PRO A 37 12.870 8.960 -11.549 1.00 21.34 C ATOM 525 C PRO A 37 12.568 7.896 -10.486 1.00 1.14 C ATOM 526 O PRO A 37 11.455 7.362 -10.424 1.00 71.23 O ATOM 527 CB PRO A 37 12.088 10.265 -11.284 1.00 33.33 C ATOM 528 CG PRO A 37 11.017 10.306 -12.329 1.00 74.14 C ATOM 529 CD PRO A 37 11.561 9.552 -13.509 1.00 3.15 C ATOM 0 HA PRO A 37 13.949 9.108 -11.507 1.00 21.34 H new ATOM 0 HB2 PRO A 37 11.659 10.270 -10.282 1.00 33.33 H new ATOM 0 HB3 PRO A 37 12.740 11.135 -11.356 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.098 9.848 -11.964 1.00 74.14 H new ATOM 0 HG3 PRO A 37 10.776 11.334 -12.600 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.766 9.103 -14.104 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.132 10.199 -14.175 1.00 3.15 H new ATOM 537 N ALA A 38 13.566 7.590 -9.664 1.00 5.25 N ATOM 538 CA ALA A 38 13.472 6.499 -8.696 1.00 34.34 C ATOM 539 C ALA A 38 12.430 6.781 -7.612 1.00 32.33 C ATOM 540 O ALA A 38 12.128 7.938 -7.298 1.00 13.31 O ATOM 541 CB ALA A 38 14.837 6.233 -8.064 1.00 11.05 C ATOM 0 H ALA A 38 14.457 8.086 -9.648 1.00 5.25 H new ATOM 0 HA ALA A 38 13.147 5.610 -9.236 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.752 5.418 -7.345 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.551 5.959 -8.841 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.183 7.132 -7.554 1.00 11.05 H new ATOM 547 N GLY A 39 11.867 5.709 -7.064 1.00 34.21 N ATOM 548 CA GLY A 39 10.957 5.814 -5.936 1.00 13.01 C ATOM 549 C GLY A 39 9.495 5.755 -6.332 1.00 60.32 C ATOM 550 O GLY A 39 8.680 5.175 -5.610 1.00 53.32 O ATOM 0 H GLY A 39 12.028 4.755 -7.387 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.168 5.008 -5.233 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.146 6.751 -5.413 1.00 13.01 H new ATOM 554 N TRP A 40 9.163 6.326 -7.487 1.00 51.51 N ATOM 555 CA TRP A 40 7.769 6.440 -7.920 1.00 73.43 C ATOM 556 C TRP A 40 7.294 5.137 -8.558 1.00 13.52 C ATOM 557 O TRP A 40 8.079 4.200 -8.741 1.00 74.51 O ATOM 558 CB TRP A 40 7.612 7.600 -8.911 1.00 45.14 C ATOM 559 CG TRP A 40 8.393 8.820 -8.515 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.415 9.388 -9.212 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.234 9.604 -7.323 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.892 10.484 -8.541 1.00 74.20 N ATOM 563 CE2 TRP A 40 9.186 10.639 -7.379 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.378 9.538 -6.221 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.305 11.596 -6.374 1.00 14.53 C ATOM 566 CZ3 TRP A 40 7.496 10.487 -5.224 1.00 71.15 C ATOM 567 CH2 TRP A 40 8.453 11.506 -5.308 1.00 62.31 C ATOM 0 H TRP A 40 9.840 6.718 -8.142 1.00 51.51 H new ATOM 0 HA TRP A 40 7.154 6.640 -7.043 1.00 73.43 H new ATOM 0 HB2 TRP A 40 7.936 7.273 -9.899 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.557 7.861 -8.992 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.795 9.027 -10.157 1.00 34.43 H new ATOM 0 HE1 TRP A 40 10.651 11.087 -8.857 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.635 8.757 -6.150 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 10.044 12.381 -6.434 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 6.840 10.442 -4.367 1.00 71.15 H new ATOM 0 HH2 TRP A 40 8.520 12.236 -4.515 1.00 62.31 H new ATOM 578 N ARG A 41 6.016 5.082 -8.920 1.00 24.31 N ATOM 579 CA ARG A 41 5.430 3.867 -9.473 1.00 20.05 C ATOM 580 C ARG A 41 4.847 4.124 -10.858 1.00 55.23 C ATOM 581 O ARG A 41 4.050 5.038 -11.049 1.00 13.03 O ATOM 582 CB ARG A 41 4.339 3.333 -8.532 1.00 53.34 C ATOM 583 CG ARG A 41 3.617 2.087 -9.048 1.00 52.42 C ATOM 584 CD ARG A 41 4.570 0.910 -9.245 1.00 12.34 C ATOM 585 NE ARG A 41 5.248 0.542 -8.002 1.00 63.22 N ATOM 586 CZ ARG A 41 5.941 -0.585 -7.824 1.00 44.45 C ATOM 587 NH1 ARG A 41 6.029 -1.489 -8.793 1.00 42.12 N ATOM 588 NH2 ARG A 41 6.551 -0.805 -6.667 1.00 31.14 N ATOM 0 H ARG A 41 5.367 5.865 -8.840 1.00 24.31 H new ATOM 0 HA ARG A 41 6.218 3.120 -9.568 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.789 3.104 -7.566 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.604 4.120 -8.363 1.00 53.34 H new ATOM 0 HG2 ARG A 41 2.834 1.805 -8.344 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.127 2.318 -9.994 1.00 52.42 H new ATOM 0 HD2 ARG A 41 4.014 0.052 -9.623 1.00 12.34 H new ATOM 0 HD3 ARG A 41 5.312 1.167 -10.001 1.00 12.34 H new ATOM 0 HE ARG A 41 5.187 1.191 -7.218 1.00 63.22 H new ATOM 0 HH11 ARG A 41 5.564 -1.326 -9.686 1.00 42.12 H new ATOM 0 HH12 ARG A 41 6.562 -2.346 -8.644 1.00 42.12 H new ATOM 0 HH21 ARG A 41 6.489 -0.115 -5.919 1.00 31.14 H new ATOM 0 HH22 ARG A 41 7.082 -1.664 -6.526 1.00 31.14 H new ATOM 602 N VAL A 42 5.260 3.320 -11.824 1.00 41.41 N ATOM 603 CA VAL A 42 4.641 3.330 -13.139 1.00 54.33 C ATOM 604 C VAL A 42 3.380 2.468 -13.093 1.00 41.04 C ATOM 605 O VAL A 42 3.427 1.318 -12.651 1.00 60.22 O ATOM 606 CB VAL A 42 5.621 2.823 -14.236 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.155 1.426 -13.905 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.953 2.844 -15.613 1.00 13.44 C ATOM 0 H VAL A 42 6.023 2.651 -11.722 1.00 41.41 H new ATOM 0 HA VAL A 42 4.378 4.355 -13.402 1.00 54.33 H new ATOM 0 HB VAL A 42 6.473 3.503 -14.262 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.837 1.101 -14.691 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.686 1.455 -12.954 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.323 0.726 -13.834 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.657 2.486 -16.364 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.075 2.199 -15.601 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.651 3.863 -15.855 1.00 13.44 H new ATOM 618 N VAL A 43 2.242 3.026 -13.506 1.00 12.04 N ATOM 619 CA VAL A 43 0.977 2.304 -13.402 1.00 4.12 C ATOM 620 C VAL A 43 0.652 1.610 -14.722 1.00 0.32 C ATOM 621 O VAL A 43 -0.088 0.625 -14.752 1.00 14.03 O ATOM 622 CB VAL A 43 -0.189 3.229 -12.962 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.466 4.304 -14.000 1.00 51.05 C ATOM 624 CG2 VAL A 43 -1.451 2.421 -12.665 1.00 73.33 C ATOM 0 H VAL A 43 2.171 3.960 -13.909 1.00 12.04 H new ATOM 0 HA VAL A 43 1.093 1.548 -12.626 1.00 4.12 H new ATOM 0 HB VAL A 43 0.117 3.727 -12.042 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.288 4.934 -13.661 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.426 4.915 -14.138 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.735 3.835 -14.946 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -2.251 3.095 -12.359 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -1.755 1.879 -13.561 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -1.248 1.711 -11.863 1.00 73.33 H new ATOM 634 N HIS A 44 1.223 2.120 -15.814 1.00 64.55 N ATOM 635 CA HIS A 44 1.093 1.470 -17.113 1.00 44.42 C ATOM 636 C HIS A 44 2.221 1.906 -18.043 1.00 73.35 C ATOM 637 O HIS A 44 2.515 3.105 -18.150 1.00 2.12 O ATOM 638 CB HIS A 44 -0.264 1.775 -17.757 1.00 33.41 C ATOM 639 CG HIS A 44 -0.631 0.789 -18.824 1.00 64.22 C ATOM 640 ND1 HIS A 44 -0.137 0.844 -20.108 1.00 63.31 N ATOM 641 CD2 HIS A 44 -1.426 -0.305 -18.779 1.00 24.33 C ATOM 642 CE1 HIS A 44 -0.609 -0.170 -20.803 1.00 61.35 C ATOM 643 NE2 HIS A 44 -1.390 -0.881 -20.018 1.00 12.24 N ATOM 0 H HIS A 44 1.777 2.977 -15.823 1.00 64.55 H new ATOM 0 HA HIS A 44 1.159 0.394 -16.952 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -1.035 1.775 -16.987 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.241 2.777 -18.186 1.00 33.41 H new ATOM 0 HD1 HIS A 44 0.496 1.559 -20.465 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -1.984 -0.657 -17.924 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -0.392 -0.382 -21.840 1.00 61.35 H new ATOM 652 N GLY A 45 2.832 0.921 -18.710 1.00 42.11 N ATOM 653 CA GLY A 45 3.965 1.164 -19.591 1.00 12.53 C ATOM 654 C GLY A 45 3.578 1.811 -20.907 1.00 61.03 C ATOM 655 O GLY A 45 2.392 2.007 -21.187 1.00 13.13 O ATOM 0 H GLY A 45 2.553 -0.058 -18.651 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.684 1.803 -19.078 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.467 0.218 -19.794 1.00 12.53 H new ATOM 659 N GLU A 46 4.588 2.115 -21.725 1.00 70.20 N ATOM 660 CA GLU A 46 4.415 2.931 -22.934 1.00 12.32 C ATOM 661 C GLU A 46 3.824 2.146 -24.105 1.00 41.42 C ATOM 662 O GLU A 46 3.934 0.923 -24.164 1.00 12.04 O ATOM 663 CB GLU A 46 5.740 3.617 -23.331 1.00 10.22 C ATOM 664 CG GLU A 46 7.011 2.804 -23.063 1.00 43.31 C ATOM 665 CD GLU A 46 7.122 1.545 -23.905 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.334 1.663 -25.128 1.00 5.12 O ATOM 667 OE2 GLU A 46 7.029 0.433 -23.344 1.00 62.12 O ATOM 0 H GLU A 46 5.547 1.805 -21.571 1.00 70.20 H new ATOM 0 HA GLU A 46 3.687 3.703 -22.687 1.00 12.32 H new ATOM 0 HB2 GLU A 46 5.700 3.857 -24.394 1.00 10.22 H new ATOM 0 HB3 GLU A 46 5.814 4.562 -22.794 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.880 3.434 -23.251 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.039 2.529 -22.009 1.00 43.31 H new ATOM 674 N ALA A 47 3.166 2.870 -25.019 1.00 23.10 N ATOM 675 CA ALA A 47 2.522 2.267 -26.182 1.00 63.51 C ATOM 676 C ALA A 47 2.212 3.325 -27.252 1.00 73.41 C ATOM 677 O ALA A 47 2.526 4.506 -27.077 1.00 62.32 O ATOM 678 CB ALA A 47 1.257 1.539 -25.756 1.00 61.02 C ATOM 0 H ALA A 47 3.068 3.884 -24.970 1.00 23.10 H new ATOM 0 HA ALA A 47 3.209 1.545 -26.623 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.783 1.092 -26.630 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.511 0.757 -25.041 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.569 2.246 -25.292 1.00 61.02 H new ATOM 684 N ASP A 48 1.585 2.888 -28.346 1.00 43.44 N ATOM 685 CA ASP A 48 1.339 3.737 -29.524 1.00 51.31 C ATOM 686 C ASP A 48 0.126 4.663 -29.347 1.00 41.22 C ATOM 687 O ASP A 48 -0.639 4.533 -28.388 1.00 41.42 O ATOM 688 CB ASP A 48 1.137 2.836 -30.757 1.00 34.15 C ATOM 689 CG ASP A 48 0.799 3.613 -32.024 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.690 4.311 -32.554 1.00 44.10 O ATOM 691 OD2 ASP A 48 -0.365 3.552 -32.476 1.00 61.52 O ATOM 0 H ASP A 48 1.232 1.936 -28.445 1.00 43.44 H new ATOM 0 HA ASP A 48 2.208 4.381 -29.656 1.00 51.31 H new ATOM 0 HB2 ASP A 48 2.044 2.256 -30.926 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.337 2.125 -30.551 1.00 34.15 H new ATOM 696 N ARG A 49 -0.030 5.601 -30.291 1.00 53.53 N ATOM 697 CA ARG A 49 -1.171 6.520 -30.340 1.00 35.31 C ATOM 698 C ARG A 49 -2.492 5.789 -30.118 1.00 63.41 C ATOM 699 O ARG A 49 -3.349 6.250 -29.362 1.00 64.05 O ATOM 700 CB ARG A 49 -1.221 7.228 -31.701 1.00 64.50 C ATOM 701 CG ARG A 49 -2.362 8.239 -31.832 1.00 25.32 C ATOM 702 CD ARG A 49 -2.614 8.622 -33.286 1.00 61.13 C ATOM 703 NE ARG A 49 -1.409 9.137 -33.943 1.00 44.12 N ATOM 704 CZ ARG A 49 -1.082 8.884 -35.213 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.838 8.081 -35.952 1.00 24.55 N ATOM 706 NH2 ARG A 49 0.009 9.425 -35.738 1.00 74.33 N ATOM 0 H ARG A 49 0.639 5.743 -31.048 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.036 7.248 -29.540 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.274 7.740 -31.868 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.321 6.478 -32.486 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -3.272 7.818 -31.404 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.123 9.133 -31.257 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.978 7.751 -33.831 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -3.399 9.376 -33.330 1.00 61.13 H new ATOM 0 HE ARG A 49 -0.781 9.726 -33.396 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.673 7.654 -35.550 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.584 7.891 -36.921 1.00 24.55 H new ATOM 0 HH21 ARG A 49 0.599 10.035 -35.172 1.00 74.33 H new ATOM 0 HH22 ARG A 49 0.258 9.231 -36.708 1.00 74.33 H new ATOM 720 N ALA A 50 -2.662 4.655 -30.795 1.00 72.03 N ATOM 721 CA ALA A 50 -3.874 3.854 -30.643 1.00 51.03 C ATOM 722 C ALA A 50 -4.112 3.543 -29.166 1.00 12.03 C ATOM 723 O ALA A 50 -5.217 3.697 -28.650 1.00 12.24 O ATOM 724 CB ALA A 50 -3.769 2.565 -31.452 1.00 12.12 C ATOM 0 H ALA A 50 -1.980 4.272 -31.450 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.722 4.425 -31.022 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.681 1.981 -31.326 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.635 2.807 -32.506 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.916 1.984 -31.102 1.00 12.12 H new ATOM 730 N ALA A 51 -3.039 3.151 -28.492 1.00 52.32 N ATOM 731 CA ALA A 51 -3.072 2.824 -27.072 1.00 4.44 C ATOM 732 C ALA A 51 -3.358 4.067 -26.227 1.00 42.22 C ATOM 733 O ALA A 51 -3.933 3.978 -25.126 1.00 11.11 O ATOM 734 CB ALA A 51 -1.759 2.185 -26.669 1.00 13.05 C ATOM 0 H ALA A 51 -2.117 3.050 -28.916 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.881 2.116 -26.892 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.784 1.941 -25.607 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.605 1.274 -27.247 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.942 2.880 -26.862 1.00 13.05 H new ATOM 740 N CYS A 52 -2.909 5.219 -26.724 1.00 32.44 N ATOM 741 CA CYS A 52 -3.261 6.504 -26.128 1.00 51.42 C ATOM 742 C CYS A 52 -4.774 6.669 -26.119 1.00 23.32 C ATOM 743 O CYS A 52 -5.363 7.020 -25.096 1.00 3.22 O ATOM 744 CB CYS A 52 -2.600 7.665 -26.886 1.00 61.32 C ATOM 745 SG CYS A 52 -2.904 9.291 -26.158 1.00 33.32 S ATOM 0 H CYS A 52 -2.300 5.287 -27.539 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.892 6.522 -25.103 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.525 7.492 -26.927 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.962 7.666 -27.914 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.305 10.202 -26.866 1.00 33.32 H new ATOM 751 N LEU A 53 -5.395 6.386 -27.259 1.00 43.35 N ATOM 752 CA LEU A 53 -6.849 6.440 -27.381 1.00 74.32 C ATOM 753 C LEU A 53 -7.493 5.417 -26.447 1.00 2.01 C ATOM 754 O LEU A 53 -8.508 5.699 -25.810 1.00 41.12 O ATOM 755 CB LEU A 53 -7.270 6.179 -28.836 1.00 44.01 C ATOM 756 CG LEU A 53 -6.686 7.153 -29.872 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.147 6.788 -31.282 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.067 8.592 -29.530 1.00 15.11 C ATOM 0 H LEU A 53 -4.912 6.116 -28.116 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.190 7.435 -27.095 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.974 5.166 -29.107 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.358 6.220 -28.895 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.599 7.072 -29.843 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.721 7.491 -31.998 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.815 5.778 -31.524 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.235 6.834 -31.332 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.645 9.267 -30.274 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.153 8.690 -29.526 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.676 8.848 -28.545 1.00 15.11 H new ATOM 770 N GLU A 54 -6.879 4.237 -26.356 1.00 54.41 N ATOM 771 CA GLU A 54 -7.363 3.179 -25.472 1.00 14.33 C ATOM 772 C GLU A 54 -7.383 3.655 -24.017 1.00 52.22 C ATOM 773 O GLU A 54 -8.307 3.340 -23.270 1.00 22.30 O ATOM 774 CB GLU A 54 -6.488 1.923 -25.603 1.00 0.25 C ATOM 775 CG GLU A 54 -6.379 1.385 -27.027 1.00 41.53 C ATOM 776 CD GLU A 54 -7.720 0.990 -27.619 1.00 73.12 C ATOM 777 OE1 GLU A 54 -8.152 -0.160 -27.398 1.00 55.44 O ATOM 778 OE2 GLU A 54 -8.345 1.815 -28.315 1.00 65.32 O ATOM 0 H GLU A 54 -6.043 3.990 -26.886 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.381 2.930 -25.770 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.488 2.150 -25.234 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.894 1.142 -24.961 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -5.918 2.142 -27.661 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -5.717 0.519 -27.032 1.00 41.53 H new ATOM 785 N TYR A 55 -6.359 4.418 -23.619 1.00 63.34 N ATOM 786 CA TYR A 55 -6.298 4.979 -22.263 1.00 53.30 C ATOM 787 C TYR A 55 -7.520 5.860 -21.987 1.00 12.43 C ATOM 788 O TYR A 55 -8.178 5.721 -20.952 1.00 25.40 O ATOM 789 CB TYR A 55 -4.996 5.782 -22.059 1.00 54.33 C ATOM 790 CG TYR A 55 -5.008 6.677 -20.830 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.953 6.139 -19.550 1.00 42.04 C ATOM 792 CD2 TYR A 55 -5.077 8.060 -20.956 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.970 6.953 -18.432 1.00 5.14 C ATOM 794 CE2 TYR A 55 -5.093 8.881 -19.841 1.00 14.43 C ATOM 795 CZ TYR A 55 -5.038 8.323 -18.583 1.00 71.24 C ATOM 796 OH TYR A 55 -5.056 9.140 -17.470 1.00 1.32 O ATOM 0 H TYR A 55 -5.565 4.661 -24.212 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.303 4.151 -21.554 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.161 5.086 -21.981 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.818 6.396 -22.942 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.896 5.068 -19.426 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -5.119 8.502 -21.941 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.930 6.518 -17.444 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -5.148 9.953 -19.957 1.00 14.43 H new ATOM 0 HH TYR A 55 -5.105 10.077 -17.753 1.00 1.32 H new ATOM 806 N ILE A 56 -7.829 6.752 -22.928 1.00 72.14 N ATOM 807 CA ILE A 56 -8.960 7.676 -22.777 1.00 54.34 C ATOM 808 C ILE A 56 -10.260 6.889 -22.734 1.00 35.30 C ATOM 809 O ILE A 56 -11.102 7.074 -21.849 1.00 14.25 O ATOM 810 CB ILE A 56 -9.058 8.702 -23.951 1.00 50.34 C ATOM 811 CG1 ILE A 56 -7.724 8.817 -24.699 1.00 13.53 C ATOM 812 CG2 ILE A 56 -9.507 10.070 -23.443 1.00 54.41 C ATOM 813 CD1 ILE A 56 -7.711 9.864 -25.794 1.00 32.34 C ATOM 0 H ILE A 56 -7.315 6.857 -23.803 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.795 8.226 -21.851 1.00 54.34 H new ATOM 0 HB ILE A 56 -9.807 8.333 -24.651 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -6.937 9.049 -23.981 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -7.481 7.848 -25.136 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -9.568 10.767 -24.279 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -10.487 9.980 -22.974 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.788 10.441 -22.713 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -6.731 9.879 -26.271 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -8.472 9.624 -26.536 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -7.920 10.843 -25.364 1.00 32.34 H new ATOM 825 N GLU A 57 -10.387 5.991 -23.699 1.00 31.32 N ATOM 826 CA GLU A 57 -11.602 5.226 -23.916 1.00 13.01 C ATOM 827 C GLU A 57 -11.835 4.231 -22.780 1.00 51.21 C ATOM 828 O GLU A 57 -12.973 3.855 -22.493 1.00 71.31 O ATOM 829 CB GLU A 57 -11.501 4.513 -25.268 1.00 52.35 C ATOM 830 CG GLU A 57 -12.812 3.897 -25.744 1.00 14.33 C ATOM 831 CD GLU A 57 -12.782 3.518 -27.215 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.203 2.467 -27.558 1.00 43.21 O ATOM 833 OE2 GLU A 57 -13.342 4.272 -28.038 1.00 53.13 O ATOM 0 H GLU A 57 -9.641 5.772 -24.359 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.459 5.900 -23.928 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -11.153 5.224 -26.017 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.747 3.729 -25.198 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.029 3.010 -25.149 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.624 4.603 -25.571 1.00 14.33 H new ATOM 840 N GLU A 58 -10.750 3.813 -22.133 1.00 12.22 N ATOM 841 CA GLU A 58 -10.836 2.940 -20.965 1.00 60.15 C ATOM 842 C GLU A 58 -11.510 3.681 -19.813 1.00 33.10 C ATOM 843 O GLU A 58 -12.319 3.107 -19.082 1.00 31.32 O ATOM 844 CB GLU A 58 -9.440 2.462 -20.542 1.00 74.11 C ATOM 845 CG GLU A 58 -9.448 1.477 -19.377 1.00 63.14 C ATOM 846 CD GLU A 58 -10.218 0.199 -19.685 1.00 0.13 C ATOM 847 OE1 GLU A 58 -9.681 -0.663 -20.410 1.00 74.42 O ATOM 848 OE2 GLU A 58 -11.360 0.045 -19.196 1.00 52.44 O ATOM 0 H GLU A 58 -9.798 4.066 -22.399 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.433 2.066 -21.226 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.953 1.993 -21.397 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.838 3.328 -20.268 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.421 1.222 -19.117 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -9.888 1.959 -18.504 1.00 63.14 H new ATOM 855 N HIS A 59 -11.173 4.964 -19.673 1.00 11.51 N ATOM 856 CA HIS A 59 -11.775 5.834 -18.658 1.00 45.14 C ATOM 857 C HIS A 59 -11.368 5.394 -17.243 1.00 52.43 C ATOM 858 O HIS A 59 -12.041 5.714 -16.263 1.00 13.30 O ATOM 859 CB HIS A 59 -13.308 5.855 -18.821 1.00 40.10 C ATOM 860 CG HIS A 59 -14.015 6.854 -17.951 1.00 63.15 C ATOM 861 ND1 HIS A 59 -15.110 6.539 -17.177 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.794 8.179 -17.761 1.00 71.52 C ATOM 863 CE1 HIS A 59 -15.531 7.620 -16.551 1.00 40.20 C ATOM 864 NE2 HIS A 59 -14.750 8.628 -16.888 1.00 25.42 N ATOM 0 H HIS A 59 -10.478 5.429 -20.257 1.00 11.51 H new ATOM 0 HA HIS A 59 -11.402 6.848 -18.802 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -13.547 6.067 -19.863 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -13.697 4.861 -18.601 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -13.011 8.770 -18.213 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -16.373 7.672 -15.876 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -14.843 9.587 -16.553 1.00 25.42 H new