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 Set 1.1: A 22 ASN : amide:sc= 1.78 K(o=3,f=-0.15) USER MOD Set 1.2: A 28 SER OG : rot 111:sc= 1.25 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS :FLIP no HE2:sc= 0.0683 F(o=-1.6,f=0.068) USER MOD Single : A 52 CYS SG : rot 180:sc= -6.19! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.105 6.474 -24.116 1.00 33.31 N ATOM 206 CA PHE A 17 -1.327 6.329 -22.691 1.00 3.42 C ATOM 207 C PHE A 17 -0.035 5.884 -22.031 1.00 71.15 C ATOM 208 O PHE A 17 0.363 4.724 -22.120 1.00 4.05 O ATOM 209 CB PHE A 17 -2.441 5.296 -22.418 1.00 25.25 C ATOM 210 CG PHE A 17 -2.884 5.191 -20.974 1.00 23.11 C ATOM 211 CD1 PHE A 17 -3.266 6.320 -20.263 1.00 74.21 C ATOM 212 CD2 PHE A 17 -2.941 3.958 -20.338 1.00 3.25 C ATOM 213 CE1 PHE A 17 -3.689 6.223 -18.951 1.00 70.22 C ATOM 214 CE2 PHE A 17 -3.365 3.855 -19.027 1.00 25.21 C ATOM 215 CZ PHE A 17 -3.740 4.989 -18.333 1.00 45.40 C ATOM 0 HA PHE A 17 -1.641 7.288 -22.278 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.307 5.550 -23.029 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.094 4.316 -22.747 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -3.232 7.288 -20.742 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -2.650 3.067 -20.875 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -3.979 7.111 -18.410 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -3.403 2.889 -18.545 1.00 25.21 H new ATOM 0 HZ PHE A 17 -4.073 4.911 -17.308 1.00 45.40 H new ATOM 225 N PHE A 18 0.620 6.834 -21.394 1.00 10.51 N ATOM 226 CA PHE A 18 1.728 6.556 -20.511 1.00 50.04 C ATOM 227 C PHE A 18 1.605 7.510 -19.346 1.00 10.14 C ATOM 228 O PHE A 18 1.418 8.713 -19.536 1.00 64.22 O ATOM 229 CB PHE A 18 3.084 6.704 -21.230 1.00 0.03 C ATOM 230 CG PHE A 18 3.411 8.101 -21.708 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.938 8.564 -22.927 1.00 61.11 C ATOM 232 CD2 PHE A 18 4.202 8.947 -20.940 1.00 52.42 C ATOM 233 CE1 PHE A 18 3.245 9.836 -23.368 1.00 74.44 C ATOM 234 CE2 PHE A 18 4.509 10.220 -21.375 1.00 42.02 C ATOM 235 CZ PHE A 18 4.031 10.666 -22.591 1.00 11.54 C ATOM 0 H PHE A 18 0.395 7.825 -21.477 1.00 10.51 H new ATOM 0 HA PHE A 18 1.694 5.522 -20.166 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.873 6.375 -20.554 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.098 6.031 -22.088 1.00 0.03 H new ATOM 0 HD1 PHE A 18 2.322 7.922 -23.539 1.00 61.11 H new ATOM 0 HD2 PHE A 18 4.582 8.603 -19.989 1.00 52.42 H new ATOM 0 HE1 PHE A 18 2.871 10.182 -24.320 1.00 74.44 H new ATOM 0 HE2 PHE A 18 5.122 10.867 -20.765 1.00 42.02 H new ATOM 0 HZ PHE A 18 4.271 11.661 -22.934 1.00 11.54 H new ATOM 245 N VAL A 19 1.700 6.980 -18.144 1.00 64.01 N ATOM 246 CA VAL A 19 1.332 7.730 -16.956 1.00 61.04 C ATOM 247 C VAL A 19 2.049 7.170 -15.724 1.00 43.40 C ATOM 248 O VAL A 19 2.135 5.947 -15.522 1.00 52.44 O ATOM 249 CB VAL A 19 -0.217 7.719 -16.744 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.924 8.726 -17.663 1.00 65.33 C ATOM 251 CG2 VAL A 19 -0.782 6.324 -17.000 1.00 2.33 C ATOM 0 H VAL A 19 2.029 6.032 -17.962 1.00 64.01 H new ATOM 0 HA VAL A 19 1.645 8.764 -17.098 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.401 8.007 -15.709 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.999 8.688 -17.486 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.557 9.731 -17.453 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.719 8.475 -18.704 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -1.861 6.335 -16.848 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -0.563 6.025 -18.025 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.326 5.614 -16.310 1.00 2.33 H new ATOM 261 N LEU A 20 2.574 8.075 -14.913 1.00 71.33 N ATOM 262 CA LEU A 20 3.359 7.718 -13.742 1.00 52.24 C ATOM 263 C LEU A 20 2.663 8.210 -12.476 1.00 2.41 C ATOM 264 O LEU A 20 2.234 9.362 -12.399 1.00 61.32 O ATOM 265 CB LEU A 20 4.774 8.321 -13.875 1.00 34.34 C ATOM 266 CG LEU A 20 5.748 8.086 -12.694 1.00 23.03 C ATOM 267 CD1 LEU A 20 7.196 8.143 -13.175 1.00 45.00 C ATOM 268 CD2 LEU A 20 5.535 9.118 -11.585 1.00 31.20 C ATOM 0 H LEU A 20 2.467 9.080 -15.049 1.00 71.33 H new ATOM 0 HA LEU A 20 3.449 6.634 -13.672 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.232 7.917 -14.778 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.672 9.396 -14.023 1.00 34.34 H new ATOM 0 HG LEU A 20 5.541 7.095 -12.289 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.866 7.976 -12.332 1.00 45.00 H new ATOM 0 HD12 LEU A 20 7.360 7.372 -13.928 1.00 45.00 H new ATOM 0 HD13 LEU A 20 7.397 9.122 -13.609 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.233 8.926 -10.770 1.00 31.20 H new ATOM 0 HD22 LEU A 20 5.706 10.119 -11.982 1.00 31.20 H new ATOM 0 HD23 LEU A 20 4.514 9.045 -11.212 1.00 31.20 H new ATOM 280 N VAL A 21 2.540 7.326 -11.495 1.00 52.14 N ATOM 281 CA VAL A 21 1.990 7.684 -10.198 1.00 71.23 C ATOM 282 C VAL A 21 3.123 7.802 -9.182 1.00 12.22 C ATOM 283 O VAL A 21 3.932 6.884 -9.024 1.00 72.33 O ATOM 284 CB VAL A 21 0.959 6.635 -9.708 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.399 7.013 -8.339 1.00 73.44 C ATOM 286 CG2 VAL A 21 -0.167 6.472 -10.725 1.00 14.24 C ATOM 0 H VAL A 21 2.817 6.348 -11.576 1.00 52.14 H new ATOM 0 HA VAL A 21 1.475 8.639 -10.299 1.00 71.23 H new ATOM 0 HB VAL A 21 1.473 5.679 -9.608 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -0.321 6.260 -8.020 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.212 7.067 -7.615 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.094 7.983 -8.403 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.880 5.732 -10.363 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.674 7.427 -10.863 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.248 6.141 -11.677 1.00 14.24 H new ATOM 296 N ASN A 22 3.187 8.942 -8.513 1.00 5.53 N ATOM 297 CA ASN A 22 4.203 9.186 -7.500 1.00 74.14 C ATOM 298 C ASN A 22 3.801 8.512 -6.191 1.00 13.30 C ATOM 299 O ASN A 22 2.669 8.044 -6.049 1.00 42.42 O ATOM 300 CB ASN A 22 4.405 10.692 -7.293 1.00 33.32 C ATOM 301 CG ASN A 22 4.776 11.422 -8.578 1.00 72.42 C ATOM 302 OD1 ASN A 22 3.905 11.871 -9.321 1.00 41.10 O ATOM 303 ND2 ASN A 22 6.067 11.540 -8.849 1.00 14.32 N ATOM 0 H ASN A 22 2.542 9.719 -8.655 1.00 5.53 H new ATOM 0 HA ASN A 22 5.148 8.761 -7.838 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.490 11.124 -6.887 1.00 33.32 H new ATOM 0 HB3 ASN A 22 5.189 10.850 -6.552 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.368 12.017 -9.699 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.760 11.154 -8.208 1.00 14.32 H new ATOM 310 N ASP A 23 4.726 8.485 -5.236 1.00 70.14 N ATOM 311 CA ASP A 23 4.528 7.780 -3.964 1.00 12.10 C ATOM 312 C ASP A 23 3.217 8.191 -3.295 1.00 71.41 C ATOM 313 O ASP A 23 2.469 7.352 -2.792 1.00 71.12 O ATOM 314 CB ASP A 23 5.705 8.068 -3.020 1.00 34.54 C ATOM 315 CG ASP A 23 5.643 7.255 -1.734 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.966 7.682 -0.777 1.00 24.14 O ATOM 317 OD2 ASP A 23 6.287 6.186 -1.673 1.00 1.54 O ATOM 0 H ASP A 23 5.632 8.948 -5.317 1.00 70.14 H new ATOM 0 HA ASP A 23 4.479 6.712 -4.176 1.00 12.10 H new ATOM 0 HB2 ASP A 23 6.640 7.852 -3.536 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.715 9.130 -2.773 1.00 34.54 H new ATOM 322 N GLU A 24 2.933 9.482 -3.327 1.00 62.34 N ATOM 323 CA GLU A 24 1.767 10.043 -2.649 1.00 11.53 C ATOM 324 C GLU A 24 0.527 10.036 -3.554 1.00 61.53 C ATOM 325 O GLU A 24 -0.367 10.872 -3.396 1.00 72.22 O ATOM 326 CB GLU A 24 2.100 11.469 -2.195 1.00 73.32 C ATOM 327 CG GLU A 24 3.331 11.544 -1.294 1.00 13.22 C ATOM 328 CD GLU A 24 3.773 12.970 -1.022 1.00 2.14 C ATOM 329 OE1 GLU A 24 4.476 13.555 -1.878 1.00 11.22 O ATOM 330 OE2 GLU A 24 3.419 13.520 0.043 1.00 51.24 O ATOM 0 H GLU A 24 3.499 10.172 -3.821 1.00 62.34 H new ATOM 0 HA GLU A 24 1.530 9.424 -1.784 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.262 12.094 -3.073 1.00 73.32 H new ATOM 0 HB3 GLU A 24 1.243 11.883 -1.663 1.00 73.32 H new ATOM 0 HG2 GLU A 24 3.114 11.049 -0.348 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.151 10.997 -1.760 1.00 13.22 H new ATOM 337 N GLU A 25 0.480 9.079 -4.492 1.00 62.13 N ATOM 338 CA GLU A 25 -0.650 8.918 -5.420 1.00 0.22 C ATOM 339 C GLU A 25 -0.777 10.111 -6.371 1.00 61.13 C ATOM 340 O GLU A 25 -1.809 10.292 -7.030 1.00 70.13 O ATOM 341 CB GLU A 25 -1.972 8.709 -4.662 1.00 4.34 C ATOM 342 CG GLU A 25 -2.025 7.422 -3.845 1.00 45.50 C ATOM 343 CD GLU A 25 -3.345 7.256 -3.110 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.487 7.818 -2.003 1.00 62.44 O ATOM 345 OE2 GLU A 25 -4.258 6.585 -3.643 1.00 32.12 O ATOM 0 H GLU A 25 1.224 8.395 -4.629 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.444 8.028 -6.014 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -2.134 9.556 -3.996 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.793 8.705 -5.379 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.870 6.569 -4.506 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.208 7.419 -3.124 1.00 45.50 H new ATOM 352 N GLN A 26 0.278 10.914 -6.448 1.00 10.22 N ATOM 353 CA GLN A 26 0.315 12.069 -7.341 1.00 54.01 C ATOM 354 C GLN A 26 0.356 11.605 -8.798 1.00 30.13 C ATOM 355 O GLN A 26 1.146 10.732 -9.152 1.00 21.03 O ATOM 356 CB GLN A 26 1.536 12.942 -7.016 1.00 31.13 C ATOM 357 CG GLN A 26 1.740 14.121 -7.963 1.00 12.34 C ATOM 358 CD GLN A 26 3.010 14.905 -7.663 1.00 24.51 C ATOM 359 OE1 GLN A 26 3.989 14.358 -7.153 1.00 3.34 O ATOM 360 NE2 GLN A 26 3.007 16.185 -7.990 1.00 4.44 N ATOM 0 H GLN A 26 1.127 10.785 -5.898 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.586 12.664 -7.195 1.00 54.01 H new ATOM 0 HB2 GLN A 26 1.435 13.322 -5.999 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.429 12.317 -7.036 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.778 13.755 -8.989 1.00 12.34 H new ATOM 0 HG3 GLN A 26 0.881 14.789 -7.895 1.00 12.34 H new ATOM 0 HE21 GLN A 26 2.177 16.602 -8.411 1.00 4.44 H new ATOM 0 HE22 GLN A 26 3.835 16.756 -7.822 1.00 4.44 H new ATOM 369 N HIS A 27 -0.507 12.172 -9.636 1.00 62.23 N ATOM 370 CA HIS A 27 -0.563 11.801 -11.051 1.00 32.31 C ATOM 371 C HIS A 27 0.367 12.686 -11.877 1.00 32.43 C ATOM 372 O HIS A 27 0.192 13.905 -11.929 1.00 70.43 O ATOM 373 CB HIS A 27 -1.999 11.899 -11.583 1.00 4.31 C ATOM 374 CG HIS A 27 -2.953 10.944 -10.925 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.313 11.155 -10.867 1.00 63.43 N ATOM 376 CD2 HIS A 27 -2.735 9.761 -10.298 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.888 10.147 -10.235 1.00 60.13 C ATOM 378 NE2 HIS A 27 -3.953 9.288 -9.879 1.00 72.25 N ATOM 0 H HIS A 27 -1.178 12.890 -9.362 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.231 10.767 -11.142 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.361 12.917 -11.440 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.993 11.711 -12.657 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -1.779 9.280 -10.155 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.946 10.044 -10.042 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -4.109 8.415 -9.375 1.00 72.25 H new ATOM 387 N SER A 28 1.354 12.065 -12.513 1.00 43.31 N ATOM 388 CA SER A 28 2.335 12.777 -13.330 1.00 70.43 C ATOM 389 C SER A 28 2.729 11.926 -14.544 1.00 3.04 C ATOM 390 O SER A 28 2.165 10.852 -14.767 1.00 45.11 O ATOM 391 CB SER A 28 3.581 13.098 -12.489 1.00 24.32 C ATOM 392 OG SER A 28 3.229 13.686 -11.242 1.00 33.21 O ATOM 0 H SER A 28 1.498 11.056 -12.478 1.00 43.31 H new ATOM 0 HA SER A 28 1.892 13.709 -13.682 1.00 70.43 H new ATOM 0 HB2 SER A 28 4.149 12.184 -12.315 1.00 24.32 H new ATOM 0 HB3 SER A 28 4.230 13.776 -13.042 1.00 24.32 H new ATOM 0 HG SER A 28 3.423 13.056 -10.517 1.00 33.21 H new ATOM 398 N LEU A 29 3.687 12.411 -15.330 1.00 3.41 N ATOM 399 CA LEU A 29 4.255 11.636 -16.432 1.00 62.52 C ATOM 400 C LEU A 29 5.754 11.911 -16.527 1.00 23.32 C ATOM 401 O LEU A 29 6.189 13.060 -16.423 1.00 31.35 O ATOM 402 CB LEU A 29 3.558 11.942 -17.775 1.00 32.03 C ATOM 403 CG LEU A 29 3.618 13.403 -18.271 1.00 23.25 C ATOM 404 CD1 LEU A 29 3.212 13.487 -19.742 1.00 5.44 C ATOM 405 CD2 LEU A 29 2.726 14.313 -17.426 1.00 25.14 C ATOM 0 H LEU A 29 4.089 13.343 -15.224 1.00 3.41 H new ATOM 0 HA LEU A 29 4.090 10.579 -16.224 1.00 62.52 H new ATOM 0 HB2 LEU A 29 4.000 11.304 -18.541 1.00 32.03 H new ATOM 0 HB3 LEU A 29 2.510 11.655 -17.687 1.00 32.03 H new ATOM 0 HG LEU A 29 4.647 13.746 -18.168 1.00 23.25 H new ATOM 0 HD11 LEU A 29 3.260 14.524 -20.074 1.00 5.44 H new ATOM 0 HD12 LEU A 29 3.891 12.882 -20.342 1.00 5.44 H new ATOM 0 HD13 LEU A 29 2.194 13.115 -19.860 1.00 5.44 H new ATOM 0 HD21 LEU A 29 2.790 15.335 -17.800 1.00 25.14 H new ATOM 0 HD22 LEU A 29 1.694 13.968 -17.486 1.00 25.14 H new ATOM 0 HD23 LEU A 29 3.058 14.285 -16.388 1.00 25.14 H new ATOM 417 N TRP A 30 6.537 10.852 -16.700 1.00 23.42 N ATOM 418 CA TRP A 30 7.992 10.961 -16.737 1.00 41.14 C ATOM 419 C TRP A 30 8.457 11.310 -18.150 1.00 34.24 C ATOM 420 O TRP A 30 7.779 10.982 -19.129 1.00 3.43 O ATOM 421 CB TRP A 30 8.637 9.633 -16.286 1.00 13.11 C ATOM 422 CG TRP A 30 8.673 8.572 -17.357 1.00 12.31 C ATOM 423 CD1 TRP A 30 9.772 8.159 -18.058 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.569 7.802 -17.857 1.00 3.12 C ATOM 425 NE1 TRP A 30 9.420 7.187 -18.962 1.00 33.35 N ATOM 426 CE2 TRP A 30 8.075 6.949 -18.860 1.00 25.44 C ATOM 427 CE3 TRP A 30 6.204 7.753 -17.557 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.263 6.060 -19.561 1.00 51.20 C ATOM 429 CZ3 TRP A 30 5.402 6.869 -18.252 1.00 55.34 C ATOM 430 CH2 TRP A 30 5.933 6.035 -19.244 1.00 73.31 C ATOM 0 H TRP A 30 6.186 9.902 -16.818 1.00 23.42 H new ATOM 0 HA TRP A 30 8.300 11.754 -16.056 1.00 41.14 H new ATOM 0 HB2 TRP A 30 9.655 9.831 -15.951 1.00 13.11 H new ATOM 0 HB3 TRP A 30 8.088 9.248 -15.426 1.00 13.11 H new ATOM 0 HD1 TRP A 30 10.772 8.542 -17.921 1.00 71.00 H new ATOM 0 HE1 TRP A 30 10.057 6.718 -19.606 1.00 33.35 H new ATOM 0 HE3 TRP A 30 5.785 8.394 -16.796 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 7.669 5.415 -20.326 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 4.347 6.820 -18.027 1.00 55.34 H new ATOM 0 HH2 TRP A 30 5.277 5.357 -19.770 1.00 73.31 H new ATOM 441 N PRO A 31 9.608 11.992 -18.282 1.00 52.54 N ATOM 442 CA PRO A 31 10.234 12.208 -19.585 1.00 35.33 C ATOM 443 C PRO A 31 10.636 10.868 -20.206 1.00 43.41 C ATOM 444 O PRO A 31 11.605 10.243 -19.775 1.00 35.31 O ATOM 445 CB PRO A 31 11.469 13.072 -19.269 1.00 30.22 C ATOM 446 CG PRO A 31 11.205 13.643 -17.912 1.00 33.12 C ATOM 447 CD PRO A 31 10.375 12.616 -17.190 1.00 24.30 C ATOM 0 HA PRO A 31 9.571 12.689 -20.304 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.381 12.475 -19.275 1.00 30.22 H new ATOM 0 HB3 PRO A 31 11.599 13.860 -20.010 1.00 30.22 H new ATOM 0 HG2 PRO A 31 12.137 13.836 -17.381 1.00 33.12 H new ATOM 0 HG3 PRO A 31 10.676 14.593 -17.984 1.00 33.12 H new ATOM 0 HD2 PRO A 31 10.996 11.890 -16.665 1.00 24.30 H new ATOM 0 HD3 PRO A 31 9.722 13.073 -16.447 1.00 24.30 H new ATOM 455 N ALA A 32 9.867 10.422 -21.197 1.00 64.13 N ATOM 456 CA ALA A 32 10.070 9.110 -21.821 1.00 5.22 C ATOM 457 C ALA A 32 11.481 8.960 -22.403 1.00 54.03 C ATOM 458 O ALA A 32 11.925 7.850 -22.702 1.00 51.42 O ATOM 459 CB ALA A 32 9.020 8.877 -22.902 1.00 31.45 C ATOM 0 H ALA A 32 9.090 10.953 -21.590 1.00 64.13 H new ATOM 0 HA ALA A 32 9.961 8.354 -21.043 1.00 5.22 H new ATOM 0 HB1 ALA A 32 9.179 7.900 -23.359 1.00 31.45 H new ATOM 0 HB2 ALA A 32 8.026 8.912 -22.457 1.00 31.45 H new ATOM 0 HB3 ALA A 32 9.104 9.652 -23.664 1.00 31.45 H new ATOM 465 N PHE A 33 12.178 10.081 -22.553 1.00 65.24 N ATOM 466 CA PHE A 33 13.531 10.086 -23.104 1.00 41.30 C ATOM 467 C PHE A 33 14.577 9.982 -21.992 1.00 64.43 C ATOM 468 O PHE A 33 15.778 10.085 -22.250 1.00 54.03 O ATOM 469 CB PHE A 33 13.756 11.366 -23.919 1.00 70.23 C ATOM 470 CG PHE A 33 12.746 11.561 -25.022 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.966 11.035 -26.285 1.00 21.21 C ATOM 472 CD2 PHE A 33 11.572 12.265 -24.787 1.00 34.35 C ATOM 473 CE1 PHE A 33 12.038 11.205 -27.292 1.00 25.54 C ATOM 474 CE2 PHE A 33 10.641 12.438 -25.792 1.00 3.51 C ATOM 475 CZ PHE A 33 10.875 11.907 -27.046 1.00 72.43 C ATOM 0 H PHE A 33 11.827 11.004 -22.299 1.00 65.24 H new ATOM 0 HA PHE A 33 13.640 9.219 -23.755 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.721 12.225 -23.249 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.756 11.340 -24.353 1.00 70.23 H new ATOM 0 HD1 PHE A 33 13.874 10.486 -26.484 1.00 21.21 H new ATOM 0 HD2 PHE A 33 11.385 12.681 -23.808 1.00 34.35 H new ATOM 0 HE1 PHE A 33 12.221 10.789 -28.272 1.00 25.54 H new ATOM 0 HE2 PHE A 33 9.732 12.987 -25.598 1.00 3.51 H new ATOM 0 HZ PHE A 33 10.148 12.041 -27.834 1.00 72.43 H new ATOM 485 N ALA A 34 14.118 9.766 -20.762 1.00 11.31 N ATOM 486 CA ALA A 34 15.003 9.711 -19.596 1.00 4.15 C ATOM 487 C ALA A 34 14.638 8.541 -18.682 1.00 15.35 C ATOM 488 O ALA A 34 13.693 7.792 -18.956 1.00 1.33 O ATOM 489 CB ALA A 34 14.937 11.027 -18.824 1.00 42.14 C ATOM 0 H ALA A 34 13.132 9.625 -20.544 1.00 11.31 H new ATOM 0 HA ALA A 34 16.022 9.557 -19.950 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.599 10.975 -17.959 1.00 42.14 H new ATOM 0 HB2 ALA A 34 15.251 11.845 -19.472 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.915 11.201 -18.489 1.00 42.14 H new ATOM 495 N ASP A 35 15.394 8.400 -17.597 1.00 65.10 N ATOM 496 CA ASP A 35 15.175 7.338 -16.620 1.00 21.44 C ATOM 497 C ASP A 35 14.154 7.784 -15.581 1.00 35.34 C ATOM 498 O ASP A 35 14.158 8.939 -15.148 1.00 10.32 O ATOM 499 CB ASP A 35 16.489 6.954 -15.921 1.00 10.33 C ATOM 500 CG ASP A 35 17.526 6.365 -16.868 1.00 71.31 C ATOM 501 OD1 ASP A 35 18.113 7.128 -17.668 1.00 74.13 O ATOM 502 OD2 ASP A 35 17.773 5.139 -16.808 1.00 62.15 O ATOM 0 H ASP A 35 16.174 9.017 -17.371 1.00 65.10 H new ATOM 0 HA ASP A 35 14.796 6.464 -17.150 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.908 7.838 -15.439 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.276 6.232 -15.133 1.00 10.33 H new ATOM 507 N VAL A 36 13.274 6.869 -15.197 1.00 51.02 N ATOM 508 CA VAL A 36 12.265 7.133 -14.173 1.00 14.20 C ATOM 509 C VAL A 36 12.923 7.401 -12.812 1.00 74.22 C ATOM 510 O VAL A 36 13.788 6.633 -12.376 1.00 4.35 O ATOM 511 CB VAL A 36 11.282 5.938 -14.043 1.00 52.15 C ATOM 512 CG1 VAL A 36 10.232 6.202 -12.963 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.617 5.637 -15.390 1.00 3.12 C ATOM 0 H VAL A 36 13.237 5.926 -15.583 1.00 51.02 H new ATOM 0 HA VAL A 36 11.710 8.019 -14.481 1.00 14.20 H new ATOM 0 HB VAL A 36 11.855 5.061 -13.741 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.558 5.348 -12.895 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.727 6.351 -12.003 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.662 7.095 -13.220 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.932 4.797 -15.278 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.064 6.514 -15.727 1.00 3.12 H new ATOM 0 HG23 VAL A 36 11.382 5.386 -16.125 1.00 3.12 H new ATOM 523 N PRO A 37 12.544 8.511 -12.138 1.00 42.20 N ATOM 524 CA PRO A 37 13.033 8.826 -10.788 1.00 21.34 C ATOM 525 C PRO A 37 12.646 7.743 -9.774 1.00 1.14 C ATOM 526 O PRO A 37 11.535 7.204 -9.816 1.00 71.23 O ATOM 527 CB PRO A 37 12.353 10.168 -10.450 1.00 33.33 C ATOM 528 CG PRO A 37 11.954 10.738 -11.771 1.00 74.14 C ATOM 529 CD PRO A 37 11.629 9.555 -12.641 1.00 3.15 C ATOM 0 HA PRO A 37 14.121 8.879 -10.748 1.00 21.34 H new ATOM 0 HB2 PRO A 37 11.487 10.021 -9.805 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.035 10.834 -9.921 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.092 11.398 -11.669 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.761 11.331 -12.202 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.585 9.257 -12.544 1.00 3.15 H new ATOM 0 HD3 PRO A 37 11.802 9.770 -13.695 1.00 3.15 H new ATOM 537 N ALA A 38 13.565 7.443 -8.862 1.00 5.25 N ATOM 538 CA ALA A 38 13.378 6.363 -7.900 1.00 34.34 C ATOM 539 C ALA A 38 12.269 6.688 -6.899 1.00 32.33 C ATOM 540 O ALA A 38 12.044 7.851 -6.550 1.00 13.31 O ATOM 541 CB ALA A 38 14.686 6.071 -7.173 1.00 11.05 C ATOM 0 H ALA A 38 14.453 7.937 -8.769 1.00 5.25 H new ATOM 0 HA ALA A 38 13.073 5.473 -8.451 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.532 5.263 -6.458 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.446 5.776 -7.896 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.016 6.965 -6.644 1.00 11.05 H new ATOM 547 N GLY A 39 11.567 5.650 -6.458 1.00 34.21 N ATOM 548 CA GLY A 39 10.540 5.806 -5.446 1.00 13.01 C ATOM 549 C GLY A 39 9.143 5.885 -6.028 1.00 60.32 C ATOM 550 O GLY A 39 8.167 5.546 -5.356 1.00 53.32 O ATOM 0 H GLY A 39 11.694 4.693 -6.788 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.592 4.967 -4.752 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.739 6.710 -4.870 1.00 13.01 H new ATOM 554 N TRP A 40 9.041 6.332 -7.277 1.00 51.51 N ATOM 555 CA TRP A 40 7.746 6.454 -7.941 1.00 73.43 C ATOM 556 C TRP A 40 7.324 5.107 -8.519 1.00 13.52 C ATOM 557 O TRP A 40 8.017 4.099 -8.346 1.00 74.51 O ATOM 558 CB TRP A 40 7.803 7.498 -9.066 1.00 45.14 C ATOM 559 CG TRP A 40 8.353 8.849 -8.671 1.00 44.13 C ATOM 560 CD1 TRP A 40 8.966 9.735 -9.508 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.347 9.475 -7.368 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.333 10.866 -8.822 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.973 10.731 -7.512 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.883 9.105 -6.099 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.138 11.612 -6.447 1.00 14.53 C ATOM 566 CZ3 TRP A 40 8.051 9.981 -5.043 1.00 71.15 C ATOM 567 CH2 TRP A 40 8.673 11.221 -5.222 1.00 62.31 C ATOM 0 H TRP A 40 9.837 6.615 -7.848 1.00 51.51 H new ATOM 0 HA TRP A 40 7.015 6.778 -7.200 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.412 7.100 -9.877 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.797 7.636 -9.462 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.138 9.570 -10.561 1.00 34.43 H new ATOM 0 HE1 TRP A 40 9.800 11.678 -9.226 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.401 8.150 -5.948 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.616 12.571 -6.583 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 7.696 9.703 -4.062 1.00 71.15 H new ATOM 0 HH2 TRP A 40 8.788 11.883 -4.376 1.00 62.31 H new ATOM 578 N ARG A 41 6.185 5.089 -9.198 1.00 24.31 N ATOM 579 CA ARG A 41 5.741 3.905 -9.917 1.00 20.05 C ATOM 580 C ARG A 41 5.009 4.312 -11.190 1.00 55.23 C ATOM 581 O ARG A 41 4.065 5.098 -11.150 1.00 13.03 O ATOM 582 CB ARG A 41 4.812 3.045 -9.047 1.00 53.34 C ATOM 583 CG ARG A 41 4.331 1.778 -9.750 1.00 52.42 C ATOM 584 CD ARG A 41 3.241 1.057 -8.970 1.00 12.34 C ATOM 585 NE ARG A 41 2.792 -0.142 -9.681 1.00 63.22 N ATOM 586 CZ ARG A 41 1.607 -0.271 -10.277 1.00 44.45 C ATOM 587 NH1 ARG A 41 0.674 0.666 -10.144 1.00 42.12 N ATOM 588 NH2 ARG A 41 1.343 -1.360 -10.988 1.00 31.14 N ATOM 0 H ARG A 41 5.550 5.885 -9.265 1.00 24.31 H new ATOM 0 HA ARG A 41 6.622 3.316 -10.172 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.335 2.768 -8.132 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.947 3.640 -8.752 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.955 2.036 -10.740 1.00 52.42 H new ATOM 0 HG3 ARG A 41 5.175 1.104 -9.896 1.00 52.42 H new ATOM 0 HD2 ARG A 41 3.616 0.781 -7.985 1.00 12.34 H new ATOM 0 HD3 ARG A 41 2.397 1.728 -8.813 1.00 12.34 H new ATOM 0 HE ARG A 41 3.432 -0.935 -9.723 1.00 63.22 H new ATOM 0 HH11 ARG A 41 0.861 1.496 -9.581 1.00 42.12 H new ATOM 0 HH12 ARG A 41 -0.229 0.556 -10.605 1.00 42.12 H new ATOM 0 HH21 ARG A 41 2.046 -2.094 -11.077 1.00 31.14 H new ATOM 0 HH22 ARG A 41 0.437 -1.463 -11.446 1.00 31.14 H new ATOM 602 N VAL A 42 5.443 3.773 -12.317 1.00 41.41 N ATOM 603 CA VAL A 42 4.755 3.991 -13.584 1.00 54.33 C ATOM 604 C VAL A 42 3.550 3.055 -13.671 1.00 41.04 C ATOM 605 O VAL A 42 3.701 1.839 -13.553 1.00 60.22 O ATOM 606 CB VAL A 42 5.702 3.746 -14.787 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.990 4.025 -16.104 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.965 4.600 -14.665 1.00 13.44 C ATOM 0 H VAL A 42 6.270 3.180 -12.383 1.00 41.41 H new ATOM 0 HA VAL A 42 4.423 5.028 -13.625 1.00 54.33 H new ATOM 0 HB VAL A 42 5.997 2.697 -14.776 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.675 3.846 -16.933 1.00 41.04 H new ATOM 0 HG12 VAL A 42 4.127 3.366 -16.198 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.658 5.063 -16.125 1.00 41.04 H new ATOM 0 HG21 VAL A 42 7.615 4.412 -15.519 1.00 13.44 H new ATOM 0 HG22 VAL A 42 6.690 5.655 -14.643 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.491 4.343 -13.746 1.00 13.44 H new ATOM 618 N VAL A 43 2.357 3.614 -13.866 1.00 12.04 N ATOM 619 CA VAL A 43 1.137 2.804 -13.872 1.00 4.12 C ATOM 620 C VAL A 43 0.854 2.289 -15.286 1.00 0.32 C ATOM 621 O VAL A 43 0.125 1.316 -15.476 1.00 14.03 O ATOM 622 CB VAL A 43 -0.081 3.582 -13.293 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.355 4.857 -14.075 1.00 51.05 C ATOM 624 CG2 VAL A 43 -1.329 2.698 -13.226 1.00 73.33 C ATOM 0 H VAL A 43 2.208 4.611 -14.020 1.00 12.04 H new ATOM 0 HA VAL A 43 1.297 1.947 -13.217 1.00 4.12 H new ATOM 0 HB VAL A 43 0.177 3.871 -12.274 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.212 5.373 -13.641 1.00 51.05 H new ATOM 0 HG12 VAL A 43 0.520 5.506 -14.031 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -0.569 4.607 -15.114 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -2.160 3.272 -12.817 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -1.584 2.353 -14.228 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -1.132 1.839 -12.585 1.00 73.33 H new ATOM 634 N HIS A 44 1.463 2.944 -16.274 1.00 64.55 N ATOM 635 CA HIS A 44 1.442 2.472 -17.656 1.00 44.42 C ATOM 636 C HIS A 44 2.628 3.071 -18.404 1.00 73.35 C ATOM 637 O HIS A 44 2.768 4.295 -18.469 1.00 2.12 O ATOM 638 CB HIS A 44 0.124 2.837 -18.355 1.00 33.41 C ATOM 639 CG HIS A 44 -0.096 2.096 -19.645 1.00 64.22 C ATOM 640 ND1 HIS A 44 0.516 2.199 -20.848 1.00 63.31 N flip ATOM 641 CD2 HIS A 44 -1.052 1.113 -19.792 1.00 24.33 C flip ATOM 642 CE1 HIS A 44 -0.074 1.288 -21.687 1.00 61.35 C flip ATOM 643 NE2 HIS A 44 -1.015 0.646 -21.025 1.00 12.24 N flip ATOM 0 H HIS A 44 1.982 3.812 -16.139 1.00 64.55 H new ATOM 0 HA HIS A 44 1.517 1.385 -17.657 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.706 2.629 -17.680 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.112 3.909 -18.554 1.00 33.41 H new ATOM 0 HD1 HIS A 44 1.276 2.836 -21.087 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -1.726 0.778 -19.018 1.00 24.33 H new ATOM 0 HE1 HIS A 44 0.190 1.124 -22.721 1.00 61.35 H new ATOM 652 N GLY A 45 3.479 2.210 -18.956 1.00 42.11 N ATOM 653 CA GLY A 45 4.708 2.663 -19.589 1.00 12.53 C ATOM 654 C GLY A 45 4.493 3.178 -20.998 1.00 61.03 C ATOM 655 O GLY A 45 3.362 3.201 -21.488 1.00 13.13 O ATOM 0 H GLY A 45 3.339 1.200 -18.976 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.153 3.453 -18.983 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.422 1.840 -19.614 1.00 12.53 H new ATOM 659 N GLU A 46 5.583 3.597 -21.642 1.00 70.20 N ATOM 660 CA GLU A 46 5.547 4.077 -23.024 1.00 12.32 C ATOM 661 C GLU A 46 4.885 3.029 -23.920 1.00 41.42 C ATOM 662 O GLU A 46 5.156 1.831 -23.780 1.00 12.04 O ATOM 663 CB GLU A 46 6.972 4.384 -23.504 1.00 10.22 C ATOM 664 CG GLU A 46 7.061 4.831 -24.957 1.00 43.31 C ATOM 665 CD GLU A 46 6.342 6.147 -25.231 1.00 74.34 C ATOM 666 OE1 GLU A 46 5.106 6.128 -25.430 1.00 62.12 O ATOM 667 OE2 GLU A 46 7.016 7.199 -25.269 1.00 5.12 O ATOM 0 H GLU A 46 6.512 3.613 -21.222 1.00 70.20 H new ATOM 0 HA GLU A 46 4.960 4.994 -23.076 1.00 12.32 H new ATOM 0 HB2 GLU A 46 7.397 5.162 -22.870 1.00 10.22 H new ATOM 0 HB3 GLU A 46 7.587 3.494 -23.372 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.110 4.934 -25.234 1.00 43.31 H new ATOM 0 HG3 GLU A 46 6.638 4.055 -25.595 1.00 43.31 H new ATOM 674 N ALA A 47 4.040 3.467 -24.851 1.00 23.10 N ATOM 675 CA ALA A 47 3.167 2.539 -25.564 1.00 63.51 C ATOM 676 C ALA A 47 2.829 2.979 -26.994 1.00 73.41 C ATOM 677 O ALA A 47 3.304 4.008 -27.486 1.00 62.32 O ATOM 678 CB ALA A 47 1.897 2.346 -24.756 1.00 61.02 C ATOM 0 H ALA A 47 3.942 4.444 -25.126 1.00 23.10 H new ATOM 0 HA ALA A 47 3.710 1.599 -25.669 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.235 1.654 -25.278 1.00 61.02 H new ATOM 0 HB2 ALA A 47 2.147 1.939 -23.776 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.395 3.306 -24.633 1.00 61.02 H new ATOM 684 N ASP A 48 1.997 2.160 -27.644 1.00 43.44 N ATOM 685 CA ASP A 48 1.599 2.332 -29.049 1.00 51.31 C ATOM 686 C ASP A 48 0.317 3.177 -29.174 1.00 41.22 C ATOM 687 O ASP A 48 -0.298 3.549 -28.164 1.00 41.42 O ATOM 688 CB ASP A 48 1.402 0.931 -29.671 1.00 34.15 C ATOM 689 CG ASP A 48 0.742 0.947 -31.043 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.349 1.471 -31.997 1.00 61.52 O ATOM 691 OD2 ASP A 48 -0.395 0.439 -31.167 1.00 44.10 O ATOM 0 H ASP A 48 1.572 1.344 -27.203 1.00 43.44 H new ATOM 0 HA ASP A 48 2.381 2.871 -29.584 1.00 51.31 H new ATOM 0 HB2 ASP A 48 2.373 0.442 -29.752 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.796 0.327 -28.995 1.00 34.15 H new ATOM 696 N ARG A 49 -0.087 3.487 -30.414 1.00 53.53 N ATOM 697 CA ARG A 49 -1.305 4.257 -30.649 1.00 35.31 C ATOM 698 C ARG A 49 -2.518 3.563 -30.039 1.00 63.41 C ATOM 699 O ARG A 49 -3.493 4.217 -29.700 1.00 64.05 O ATOM 700 CB ARG A 49 -1.571 4.529 -32.135 1.00 64.50 C ATOM 701 CG ARG A 49 -2.748 5.489 -32.341 1.00 25.32 C ATOM 702 CD ARG A 49 -3.070 5.730 -33.805 1.00 61.13 C ATOM 703 NE ARG A 49 -4.110 6.749 -33.967 1.00 44.12 N ATOM 704 CZ ARG A 49 -4.953 6.806 -34.997 1.00 64.24 C ATOM 705 NH1 ARG A 49 -4.909 5.879 -35.946 1.00 24.55 N ATOM 706 NH2 ARG A 49 -5.840 7.793 -35.076 1.00 74.33 N ATOM 0 H ARG A 49 0.412 3.216 -31.261 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.144 5.219 -30.162 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.676 4.950 -32.593 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.777 3.588 -32.645 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -3.630 5.086 -31.843 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.520 6.442 -31.864 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -2.168 6.043 -34.330 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -3.398 4.798 -34.264 1.00 61.13 H new ATOM 0 HE ARG A 49 -4.194 7.462 -33.243 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -4.229 5.121 -35.887 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -5.555 5.925 -36.734 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -5.875 8.507 -34.348 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -6.485 7.837 -35.865 1.00 74.33 H new ATOM 720 N ALA A 50 -2.471 2.241 -29.927 1.00 72.03 N ATOM 721 CA ALA A 50 -3.528 1.510 -29.230 1.00 51.03 C ATOM 722 C ALA A 50 -3.708 2.096 -27.830 1.00 12.03 C ATOM 723 O ALA A 50 -4.830 2.289 -27.357 1.00 12.24 O ATOM 724 CB ALA A 50 -3.206 0.021 -29.164 1.00 12.12 C ATOM 0 H ALA A 50 -1.724 1.657 -30.303 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.462 1.616 -29.782 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.007 -0.502 -28.641 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.113 -0.376 -30.175 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.268 -0.125 -28.629 1.00 12.12 H new ATOM 730 N ALA A 51 -2.582 2.403 -27.192 1.00 52.32 N ATOM 731 CA ALA A 51 -2.575 3.056 -25.890 1.00 4.44 C ATOM 732 C ALA A 51 -2.907 4.539 -26.020 1.00 42.22 C ATOM 733 O ALA A 51 -3.433 5.147 -25.094 1.00 11.11 O ATOM 734 CB ALA A 51 -1.235 2.872 -25.204 1.00 13.05 C ATOM 0 H ALA A 51 -1.652 2.206 -27.563 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.345 2.587 -25.277 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.252 3.368 -24.233 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.040 1.809 -25.065 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.448 3.307 -25.820 1.00 13.05 H new ATOM 740 N CYS A 52 -2.533 5.145 -27.141 1.00 32.44 N ATOM 741 CA CYS A 52 -2.962 6.520 -27.427 1.00 51.42 C ATOM 742 C CYS A 52 -4.488 6.625 -27.355 1.00 23.32 C ATOM 743 O CYS A 52 -5.045 7.424 -26.599 1.00 3.22 O ATOM 744 CB CYS A 52 -2.466 6.968 -28.806 1.00 61.32 C ATOM 745 SG CYS A 52 -0.672 6.846 -29.025 1.00 33.32 S ATOM 0 H CYS A 52 -1.945 4.721 -27.858 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.527 7.178 -26.675 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -2.956 6.364 -29.570 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -2.772 8.001 -28.972 1.00 61.32 H new ATOM 0 HG CYS A 52 -0.353 7.244 -30.221 1.00 33.32 H new ATOM 751 N LEU A 53 -5.144 5.777 -28.131 1.00 43.35 N ATOM 752 CA LEU A 53 -6.596 5.700 -28.177 1.00 74.32 C ATOM 753 C LEU A 53 -7.154 5.237 -26.825 1.00 2.01 C ATOM 754 O LEU A 53 -8.324 5.464 -26.509 1.00 41.12 O ATOM 755 CB LEU A 53 -7.026 4.749 -29.307 1.00 44.01 C ATOM 756 CG LEU A 53 -6.567 5.155 -30.728 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.036 4.128 -31.757 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.085 6.546 -31.084 1.00 15.11 C ATOM 0 H LEU A 53 -4.679 5.116 -28.753 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.002 6.691 -28.381 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.638 3.754 -29.089 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.113 4.675 -29.302 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.477 5.182 -30.741 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -6.704 4.430 -32.750 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -6.615 3.152 -31.515 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.124 4.068 -31.741 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -6.751 6.813 -32.087 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.175 6.548 -31.052 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -6.699 7.272 -30.368 1.00 15.11 H new ATOM 770 N GLU A 54 -6.317 4.551 -26.051 1.00 54.41 N ATOM 771 CA GLU A 54 -6.690 4.084 -24.715 1.00 14.33 C ATOM 772 C GLU A 54 -6.780 5.253 -23.721 1.00 52.22 C ATOM 773 O GLU A 54 -7.785 5.397 -23.030 1.00 22.30 O ATOM 774 CB GLU A 54 -5.679 3.034 -24.228 1.00 0.25 C ATOM 775 CG GLU A 54 -5.923 2.526 -22.811 1.00 41.53 C ATOM 776 CD GLU A 54 -4.959 1.417 -22.415 1.00 73.12 C ATOM 777 OE1 GLU A 54 -3.731 1.630 -22.484 1.00 65.32 O ATOM 778 OE2 GLU A 54 -5.425 0.314 -22.048 1.00 55.44 O ATOM 0 H GLU A 54 -5.367 4.304 -26.328 1.00 54.41 H new ATOM 0 HA GLU A 54 -7.677 3.626 -24.774 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.698 2.186 -24.912 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -4.678 3.462 -24.279 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -5.826 3.355 -22.110 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.946 2.159 -22.731 1.00 41.53 H new ATOM 785 N TYR A 55 -5.745 6.097 -23.679 1.00 63.34 N ATOM 786 CA TYR A 55 -5.670 7.208 -22.709 1.00 53.30 C ATOM 787 C TYR A 55 -6.929 8.083 -22.740 1.00 12.43 C ATOM 788 O TYR A 55 -7.436 8.494 -21.692 1.00 25.40 O ATOM 789 CB TYR A 55 -4.385 8.038 -22.954 1.00 54.33 C ATOM 790 CG TYR A 55 -4.493 9.537 -22.717 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.359 10.074 -21.440 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.691 10.419 -23.780 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.422 11.439 -21.230 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.761 11.784 -23.572 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.624 12.288 -22.297 1.00 71.24 C ATOM 796 OH TYR A 55 -4.679 13.650 -22.085 1.00 1.32 O ATOM 0 H TYR A 55 -4.942 6.037 -24.305 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.619 6.783 -21.707 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.597 7.646 -22.311 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.065 7.877 -23.984 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.203 9.414 -20.600 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.791 10.029 -24.782 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.313 11.839 -20.233 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -4.922 12.452 -24.405 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.826 14.108 -22.939 1.00 1.32 H new ATOM 806 N ILE A 56 -7.440 8.355 -23.937 1.00 72.14 N ATOM 807 CA ILE A 56 -8.669 9.134 -24.080 1.00 54.34 C ATOM 808 C ILE A 56 -9.881 8.338 -23.585 1.00 35.30 C ATOM 809 O ILE A 56 -10.774 8.885 -22.928 1.00 14.25 O ATOM 810 CB ILE A 56 -8.900 9.588 -25.550 1.00 50.34 C ATOM 811 CG1 ILE A 56 -10.273 10.271 -25.700 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.770 8.414 -26.518 1.00 54.41 C ATOM 813 CD1 ILE A 56 -10.607 10.671 -27.123 1.00 32.34 C ATOM 0 H ILE A 56 -7.026 8.050 -24.818 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.553 10.026 -23.465 1.00 54.34 H new ATOM 0 HB ILE A 56 -8.127 10.314 -25.801 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -11.046 9.596 -25.332 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -10.297 11.159 -25.068 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.937 8.763 -27.537 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.770 7.987 -26.440 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.510 7.654 -26.269 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -11.588 11.145 -27.147 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -9.857 11.371 -27.490 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -10.617 9.785 -27.757 1.00 32.34 H new ATOM 825 N GLU A 57 -9.888 7.040 -23.874 1.00 31.32 N ATOM 826 CA GLU A 57 -11.020 6.173 -23.548 1.00 13.01 C ATOM 827 C GLU A 57 -11.104 5.929 -22.040 1.00 51.21 C ATOM 828 O GLU A 57 -12.193 5.821 -21.479 1.00 71.31 O ATOM 829 CB GLU A 57 -10.887 4.841 -24.302 1.00 52.35 C ATOM 830 CG GLU A 57 -12.106 3.931 -24.180 1.00 14.33 C ATOM 831 CD GLU A 57 -11.936 2.614 -24.926 1.00 72.01 C ATOM 832 OE1 GLU A 57 -11.882 2.637 -26.174 1.00 43.21 O ATOM 833 OE2 GLU A 57 -11.865 1.552 -24.270 1.00 53.13 O ATOM 0 H GLU A 57 -9.116 6.561 -24.337 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.940 6.668 -23.859 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.707 5.049 -25.357 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.012 4.310 -23.928 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.296 3.725 -23.127 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.982 4.452 -24.566 1.00 14.33 H new ATOM 840 N GLU A 58 -9.942 5.868 -21.397 1.00 12.22 N ATOM 841 CA GLU A 58 -9.847 5.618 -19.959 1.00 60.15 C ATOM 842 C GLU A 58 -10.420 6.777 -19.147 1.00 33.10 C ATOM 843 O GLU A 58 -10.647 6.642 -17.941 1.00 31.32 O ATOM 844 CB GLU A 58 -8.389 5.344 -19.556 1.00 74.11 C ATOM 845 CG GLU A 58 -7.816 4.069 -20.170 1.00 63.14 C ATOM 846 CD GLU A 58 -8.619 2.826 -19.807 1.00 0.13 C ATOM 847 OE1 GLU A 58 -9.671 2.578 -20.437 1.00 74.42 O ATOM 848 OE2 GLU A 58 -8.204 2.087 -18.889 1.00 52.44 O ATOM 0 H GLU A 58 -9.039 5.990 -21.856 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.445 4.734 -19.737 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -7.772 6.191 -19.856 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.328 5.274 -18.470 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -7.788 4.174 -21.255 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -6.786 3.941 -19.836 1.00 63.14 H new ATOM 855 N HIS A 59 -10.634 7.910 -19.818 1.00 11.51 N ATOM 856 CA HIS A 59 -11.118 9.136 -19.180 1.00 45.14 C ATOM 857 C HIS A 59 -9.991 9.786 -18.387 1.00 52.43 C ATOM 858 O HIS A 59 -9.965 9.752 -17.156 1.00 13.30 O ATOM 859 CB HIS A 59 -12.359 8.875 -18.294 1.00 40.10 C ATOM 860 CG HIS A 59 -12.795 10.057 -17.468 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.806 10.047 -16.088 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.238 11.287 -17.831 1.00 71.52 C ATOM 863 CE1 HIS A 59 -13.232 11.213 -15.643 1.00 40.20 C ATOM 864 NE2 HIS A 59 -13.501 11.985 -16.678 1.00 25.42 N ATOM 0 H HIS A 59 -10.476 8.004 -20.821 1.00 11.51 H new ATOM 0 HA HIS A 59 -11.437 9.825 -19.962 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -13.188 8.568 -18.932 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.145 8.040 -17.627 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -13.361 11.650 -18.841 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -13.342 11.489 -14.605 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -13.847 12.943 -16.630 1.00 25.42 H new