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= 0.354 K(o=0.35,f=-4.4!) USER MOD Single : A 26 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.81) USER MOD Single : A 27 HIS : no HE2:sc= -0.0954 K(o=-0.095,f=-1.7!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0336 USER MOD Single : A 44 HIS : no HE2:sc= -1.11 K(o=-1.1,f=-7!) USER MOD Single : A 52 CYS SG : rot -52:sc= -0.385 USER MOD Single : A 55 TYR OH : rot 180:sc=-0.00387 USER MOD Single : A 59 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -2.093 3.551 -23.225 1.00 33.31 N ATOM 206 CA PHE A 17 -0.980 4.505 -23.336 1.00 3.42 C ATOM 207 C PHE A 17 -0.055 4.373 -22.115 1.00 71.15 C ATOM 208 O PHE A 17 -0.114 3.374 -21.402 1.00 4.05 O ATOM 209 CB PHE A 17 -1.608 5.915 -23.414 1.00 25.25 C ATOM 210 CG PHE A 17 -0.670 7.057 -23.727 1.00 23.11 C ATOM 211 CD1 PHE A 17 0.078 7.068 -24.893 1.00 74.21 C ATOM 212 CD2 PHE A 17 -0.554 8.134 -22.852 1.00 3.25 C ATOM 213 CE1 PHE A 17 0.921 8.125 -25.181 1.00 70.22 C ATOM 214 CE2 PHE A 17 0.285 9.192 -23.138 1.00 25.21 C ATOM 215 CZ PHE A 17 1.023 9.189 -24.303 1.00 45.40 C ATOM 0 HA PHE A 17 -0.373 4.313 -24.221 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -2.390 5.898 -24.174 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.094 6.125 -22.461 1.00 25.25 H new ATOM 0 HD1 PHE A 17 0.002 6.242 -25.584 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -1.128 8.142 -21.937 1.00 3.25 H new ATOM 0 HE1 PHE A 17 1.501 8.120 -26.092 1.00 70.22 H new ATOM 0 HE2 PHE A 17 0.363 10.021 -22.450 1.00 25.21 H new ATOM 0 HZ PHE A 17 1.680 10.016 -24.529 1.00 45.40 H new ATOM 225 N PHE A 18 0.783 5.367 -21.843 1.00 10.51 N ATOM 226 CA PHE A 18 1.780 5.235 -20.792 1.00 50.04 C ATOM 227 C PHE A 18 1.639 6.361 -19.796 1.00 10.14 C ATOM 228 O PHE A 18 1.481 7.526 -20.167 1.00 64.22 O ATOM 229 CB PHE A 18 3.208 5.201 -21.361 1.00 0.03 C ATOM 230 CG PHE A 18 3.610 6.375 -22.220 1.00 53.34 C ATOM 231 CD1 PHE A 18 4.022 7.571 -21.649 1.00 52.42 C ATOM 232 CD2 PHE A 18 3.602 6.267 -23.604 1.00 61.11 C ATOM 233 CE1 PHE A 18 4.411 8.633 -22.440 1.00 42.02 C ATOM 234 CE2 PHE A 18 3.995 7.326 -24.398 1.00 74.44 C ATOM 235 CZ PHE A 18 4.398 8.510 -23.815 1.00 11.54 C ATOM 0 H PHE A 18 0.791 6.263 -22.331 1.00 10.51 H new ATOM 0 HA PHE A 18 1.605 4.285 -20.287 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.907 5.130 -20.528 1.00 0.03 H new ATOM 0 HB3 PHE A 18 3.321 4.291 -21.950 1.00 0.03 H new ATOM 0 HD1 PHE A 18 4.038 7.672 -20.574 1.00 52.42 H new ATOM 0 HD2 PHE A 18 3.285 5.343 -24.065 1.00 61.11 H new ATOM 0 HE1 PHE A 18 4.725 9.560 -21.983 1.00 42.02 H new ATOM 0 HE2 PHE A 18 3.987 7.228 -25.474 1.00 74.44 H new ATOM 0 HZ PHE A 18 4.703 9.340 -24.434 1.00 11.54 H new ATOM 245 N VAL A 19 1.682 5.996 -18.525 1.00 64.01 N ATOM 246 CA VAL A 19 1.370 6.929 -17.450 1.00 61.04 C ATOM 247 C VAL A 19 2.114 6.564 -16.167 1.00 43.40 C ATOM 248 O VAL A 19 2.091 5.409 -15.706 1.00 52.44 O ATOM 249 CB VAL A 19 -0.170 7.011 -17.193 1.00 53.32 C ATOM 250 CG1 VAL A 19 -0.805 8.127 -18.029 1.00 65.33 C ATOM 251 CG2 VAL A 19 -0.851 5.676 -17.511 1.00 2.33 C ATOM 0 H VAL A 19 1.930 5.058 -18.210 1.00 64.01 H new ATOM 0 HA VAL A 19 1.708 7.915 -17.768 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.315 7.236 -16.136 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -1.877 8.164 -17.833 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.354 9.083 -17.762 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.637 7.929 -19.088 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -1.922 5.760 -17.324 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -0.684 5.423 -18.558 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.432 4.894 -16.878 1.00 2.33 H new ATOM 261 N LEU A 20 2.788 7.569 -15.612 1.00 71.33 N ATOM 262 CA LEU A 20 3.611 7.415 -14.424 1.00 52.24 C ATOM 263 C LEU A 20 2.938 8.092 -13.233 1.00 2.41 C ATOM 264 O LEU A 20 2.391 9.198 -13.360 1.00 61.32 O ATOM 265 CB LEU A 20 4.995 8.037 -14.676 1.00 34.34 C ATOM 266 CG LEU A 20 6.035 7.837 -13.565 1.00 23.03 C ATOM 267 CD1 LEU A 20 6.325 6.356 -13.356 1.00 45.00 C ATOM 268 CD2 LEU A 20 7.319 8.596 -13.892 1.00 31.20 C ATOM 0 H LEU A 20 2.775 8.520 -15.981 1.00 71.33 H new ATOM 0 HA LEU A 20 3.730 6.355 -14.201 1.00 52.24 H new ATOM 0 HB2 LEU A 20 5.395 7.621 -15.600 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.866 9.107 -14.838 1.00 34.34 H new ATOM 0 HG LEU A 20 5.625 8.236 -12.637 1.00 23.03 H new ATOM 0 HD11 LEU A 20 7.065 6.238 -12.564 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.406 5.842 -13.074 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.712 5.927 -14.280 1.00 45.00 H new ATOM 0 HD21 LEU A 20 8.045 8.443 -13.094 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.730 8.228 -14.832 1.00 31.20 H new ATOM 0 HD23 LEU A 20 7.099 9.660 -13.984 1.00 31.20 H new ATOM 280 N VAL A 21 2.969 7.425 -12.085 1.00 52.14 N ATOM 281 CA VAL A 21 2.378 7.955 -10.864 1.00 71.23 C ATOM 282 C VAL A 21 3.421 7.984 -9.748 1.00 12.22 C ATOM 283 O VAL A 21 4.063 6.978 -9.460 1.00 72.33 O ATOM 284 CB VAL A 21 1.161 7.107 -10.408 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.539 7.684 -9.136 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.121 7.010 -11.522 1.00 14.24 C ATOM 0 H VAL A 21 3.402 6.508 -11.975 1.00 52.14 H new ATOM 0 HA VAL A 21 2.033 8.967 -11.075 1.00 71.23 H new ATOM 0 HB VAL A 21 1.516 6.101 -10.184 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -0.312 7.072 -8.837 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.281 7.688 -8.338 1.00 73.44 H new ATOM 0 HG13 VAL A 21 0.204 8.704 -9.325 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.723 6.411 -11.180 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.226 8.010 -11.784 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.569 6.540 -12.398 1.00 14.24 H new ATOM 296 N ASN A 22 3.597 9.145 -9.137 1.00 5.53 N ATOM 297 CA ASN A 22 4.513 9.296 -8.012 1.00 74.14 C ATOM 298 C ASN A 22 3.791 8.970 -6.707 1.00 13.30 C ATOM 299 O ASN A 22 2.560 9.022 -6.643 1.00 42.42 O ATOM 300 CB ASN A 22 5.078 10.722 -7.975 1.00 33.32 C ATOM 301 CG ASN A 22 5.980 10.973 -6.777 1.00 72.42 C ATOM 302 OD1 ASN A 22 5.524 11.427 -5.729 1.00 41.10 O ATOM 303 ND2 ASN A 22 7.260 10.665 -6.920 1.00 14.32 N ATOM 0 H ASN A 22 3.115 10.004 -9.402 1.00 5.53 H new ATOM 0 HA ASN A 22 5.344 8.601 -8.134 1.00 74.14 H new ATOM 0 HB2 ASN A 22 5.639 10.908 -8.891 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.253 11.434 -7.957 1.00 33.32 H new ATOM 0 HD21 ASN A 22 7.907 10.802 -6.144 1.00 14.32 H new ATOM 0 HD22 ASN A 22 7.599 10.291 -7.806 1.00 14.32 H new ATOM 310 N ASP A 23 4.564 8.639 -5.674 1.00 70.14 N ATOM 311 CA ASP A 23 4.019 8.277 -4.363 1.00 12.10 C ATOM 312 C ASP A 23 3.002 9.308 -3.859 1.00 71.41 C ATOM 313 O ASP A 23 2.028 8.956 -3.192 1.00 71.12 O ATOM 314 CB ASP A 23 5.160 8.130 -3.349 1.00 34.54 C ATOM 315 CG ASP A 23 4.671 7.749 -1.960 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.070 6.660 -1.814 1.00 24.14 O ATOM 317 OD2 ASP A 23 4.892 8.529 -1.004 1.00 1.54 O ATOM 0 H ASP A 23 5.583 8.614 -5.720 1.00 70.14 H new ATOM 0 HA ASP A 23 3.497 7.327 -4.473 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.859 7.372 -3.703 1.00 34.54 H new ATOM 0 HB3 ASP A 23 5.710 9.069 -3.290 1.00 34.54 H new ATOM 322 N GLU A 24 3.222 10.577 -4.201 1.00 62.34 N ATOM 323 CA GLU A 24 2.348 11.672 -3.761 1.00 11.53 C ATOM 324 C GLU A 24 1.158 11.855 -4.724 1.00 61.53 C ATOM 325 O GLU A 24 0.656 12.967 -4.917 1.00 72.22 O ATOM 326 CB GLU A 24 3.165 12.973 -3.640 1.00 73.32 C ATOM 327 CG GLU A 24 2.425 14.110 -2.938 1.00 13.22 C ATOM 328 CD GLU A 24 3.291 15.339 -2.723 1.00 2.14 C ATOM 329 OE1 GLU A 24 4.027 15.385 -1.714 1.00 51.24 O ATOM 330 OE2 GLU A 24 3.236 16.270 -3.556 1.00 11.22 O ATOM 0 H GLU A 24 4.003 10.877 -4.785 1.00 62.34 H new ATOM 0 HA GLU A 24 1.939 11.421 -2.782 1.00 11.53 H new ATOM 0 HB2 GLU A 24 4.086 12.762 -3.096 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.453 13.303 -4.638 1.00 73.32 H new ATOM 0 HG2 GLU A 24 1.552 14.387 -3.529 1.00 13.22 H new ATOM 0 HG3 GLU A 24 2.059 13.757 -1.974 1.00 13.22 H new ATOM 337 N GLU A 25 0.728 10.754 -5.344 1.00 62.13 N ATOM 338 CA GLU A 25 -0.463 10.733 -6.209 1.00 0.22 C ATOM 339 C GLU A 25 -0.261 11.551 -7.491 1.00 61.13 C ATOM 340 O GLU A 25 -1.200 11.732 -8.273 1.00 70.13 O ATOM 341 CB GLU A 25 -1.712 11.236 -5.461 1.00 4.34 C ATOM 342 CG GLU A 25 -2.088 10.414 -4.228 1.00 45.50 C ATOM 343 CD GLU A 25 -3.389 10.885 -3.591 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.380 11.922 -2.892 1.00 32.12 O ATOM 345 OE2 GLU A 25 -4.433 10.228 -3.793 1.00 62.44 O ATOM 0 H GLU A 25 1.193 9.850 -5.263 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.618 9.692 -6.492 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.546 12.269 -5.156 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.556 11.239 -6.151 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.183 9.365 -4.509 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.284 10.476 -3.494 1.00 45.50 H new ATOM 352 N GLN A 26 0.957 12.037 -7.714 1.00 10.22 N ATOM 353 CA GLN A 26 1.270 12.778 -8.935 1.00 54.01 C ATOM 354 C GLN A 26 1.099 11.865 -10.144 1.00 30.13 C ATOM 355 O GLN A 26 1.790 10.862 -10.263 1.00 21.03 O ATOM 356 CB GLN A 26 2.702 13.330 -8.889 1.00 31.13 C ATOM 357 CG GLN A 26 2.904 14.457 -7.882 1.00 12.34 C ATOM 358 CD GLN A 26 2.102 15.705 -8.227 1.00 24.51 C ATOM 359 OE1 GLN A 26 1.830 15.982 -9.396 1.00 3.34 O ATOM 360 NE2 GLN A 26 1.732 16.473 -7.217 1.00 4.44 N ATOM 0 H GLN A 26 1.741 11.933 -7.070 1.00 10.22 H new ATOM 0 HA GLN A 26 0.584 13.621 -9.016 1.00 54.01 H new ATOM 0 HB2 GLN A 26 3.386 12.516 -8.649 1.00 31.13 H new ATOM 0 HB3 GLN A 26 2.972 13.691 -9.881 1.00 31.13 H new ATOM 0 HG2 GLN A 26 2.617 14.108 -6.890 1.00 12.34 H new ATOM 0 HG3 GLN A 26 3.963 14.712 -7.836 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.975 16.211 -6.262 1.00 4.44 H new ATOM 0 HE22 GLN A 26 1.203 17.327 -7.393 1.00 4.44 H new ATOM 369 N HIS A 27 0.179 12.216 -11.027 1.00 62.23 N ATOM 370 CA HIS A 27 -0.151 11.377 -12.177 1.00 32.31 C ATOM 371 C HIS A 27 0.072 12.146 -13.475 1.00 32.43 C ATOM 372 O HIS A 27 -0.642 13.104 -13.772 1.00 70.43 O ATOM 373 CB HIS A 27 -1.606 10.888 -12.073 1.00 4.31 C ATOM 374 CG HIS A 27 -2.602 11.987 -11.839 1.00 71.13 C ATOM 375 ND1 HIS A 27 -2.962 12.423 -10.583 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.310 12.745 -12.712 1.00 74.11 C ATOM 377 CE1 HIS A 27 -3.842 13.400 -10.693 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.069 13.617 -11.976 1.00 72.25 N ATOM 0 H HIS A 27 -0.358 13.081 -10.972 1.00 62.23 H new ATOM 0 HA HIS A 27 0.505 10.507 -12.181 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -1.869 10.362 -12.991 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -1.679 10.166 -11.260 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -2.604 12.049 -9.704 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -3.281 12.675 -13.789 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -4.300 13.932 -9.872 1.00 60.13 H new ATOM 387 N SER A 28 1.075 11.736 -14.235 1.00 43.31 N ATOM 388 CA SER A 28 1.418 12.408 -15.485 1.00 70.43 C ATOM 389 C SER A 28 2.096 11.429 -16.440 1.00 3.04 C ATOM 390 O SER A 28 2.646 10.412 -16.011 1.00 45.11 O ATOM 391 CB SER A 28 2.351 13.600 -15.210 1.00 24.32 C ATOM 392 OG SER A 28 1.761 14.537 -14.318 1.00 33.21 O ATOM 0 H SER A 28 1.670 10.938 -14.010 1.00 43.31 H new ATOM 0 HA SER A 28 0.501 12.776 -15.945 1.00 70.43 H new ATOM 0 HB2 SER A 28 3.289 13.238 -14.789 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.594 14.096 -16.150 1.00 24.32 H new ATOM 0 HG SER A 28 2.382 15.279 -14.165 1.00 33.21 H new ATOM 398 N LEU A 29 2.023 11.720 -17.737 1.00 3.41 N ATOM 399 CA LEU A 29 2.774 10.956 -18.728 1.00 62.52 C ATOM 400 C LEU A 29 4.273 11.173 -18.513 1.00 23.32 C ATOM 401 O LEU A 29 4.687 12.201 -17.964 1.00 31.35 O ATOM 402 CB LEU A 29 2.338 11.287 -20.190 1.00 32.03 C ATOM 403 CG LEU A 29 2.439 12.754 -20.704 1.00 23.25 C ATOM 404 CD1 LEU A 29 1.629 13.726 -19.849 1.00 5.44 C ATOM 405 CD2 LEU A 29 3.892 13.217 -20.834 1.00 25.14 C ATOM 0 H LEU A 29 1.455 12.474 -18.123 1.00 3.41 H new ATOM 0 HA LEU A 29 2.550 9.899 -18.587 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.934 10.665 -20.858 1.00 32.03 H new ATOM 0 HB3 LEU A 29 1.300 10.972 -20.301 1.00 32.03 H new ATOM 0 HG LEU A 29 2.000 12.757 -21.702 1.00 23.25 H new ATOM 0 HD11 LEU A 29 1.732 14.735 -20.248 1.00 5.44 H new ATOM 0 HD12 LEU A 29 0.579 13.435 -19.864 1.00 5.44 H new ATOM 0 HD13 LEU A 29 1.997 13.702 -18.823 1.00 5.44 H new ATOM 0 HD21 LEU A 29 3.915 14.245 -21.195 1.00 25.14 H new ATOM 0 HD22 LEU A 29 4.379 13.163 -19.861 1.00 25.14 H new ATOM 0 HD23 LEU A 29 4.417 12.573 -21.539 1.00 25.14 H new ATOM 417 N TRP A 30 5.079 10.210 -18.931 1.00 23.42 N ATOM 418 CA TRP A 30 6.517 10.249 -18.685 1.00 41.14 C ATOM 419 C TRP A 30 7.290 10.089 -19.994 1.00 34.24 C ATOM 420 O TRP A 30 6.811 9.436 -20.921 1.00 3.43 O ATOM 421 CB TRP A 30 6.909 9.143 -17.688 1.00 13.11 C ATOM 422 CG TRP A 30 6.562 7.756 -18.149 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.322 7.182 -18.171 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.470 6.763 -18.640 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.402 5.902 -18.658 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.709 5.622 -18.951 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.851 6.733 -18.851 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.283 4.463 -19.463 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.420 5.580 -19.357 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.637 4.460 -19.658 1.00 73.31 C ATOM 0 H TRP A 30 4.763 9.387 -19.445 1.00 23.42 H new ATOM 0 HA TRP A 30 6.773 11.217 -18.255 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.982 9.196 -17.505 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.413 9.333 -16.736 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.411 7.666 -17.851 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.616 5.264 -18.781 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.462 7.594 -18.623 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.682 3.597 -19.698 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.487 5.543 -19.523 1.00 55.34 H new ATOM 0 HH2 TRP A 30 9.112 3.574 -20.053 1.00 73.31 H new ATOM 441 N PRO A 31 8.486 10.702 -20.099 1.00 52.54 N ATOM 442 CA PRO A 31 9.339 10.554 -21.281 1.00 35.33 C ATOM 443 C PRO A 31 9.682 9.083 -21.533 1.00 43.41 C ATOM 444 O PRO A 31 10.538 8.509 -20.857 1.00 35.31 O ATOM 445 CB PRO A 31 10.599 11.374 -20.936 1.00 30.22 C ATOM 446 CG PRO A 31 10.558 11.545 -19.454 1.00 33.12 C ATOM 447 CD PRO A 31 9.101 11.578 -19.084 1.00 24.30 C ATOM 0 HA PRO A 31 8.855 10.900 -22.194 1.00 35.33 H new ATOM 0 HB2 PRO A 31 11.505 10.855 -21.248 1.00 30.22 H new ATOM 0 HB3 PRO A 31 10.593 12.338 -21.444 1.00 30.22 H new ATOM 0 HG2 PRO A 31 11.070 10.724 -18.952 1.00 33.12 H new ATOM 0 HG3 PRO A 31 11.059 12.465 -19.153 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.932 11.207 -18.073 1.00 24.30 H new ATOM 0 HD3 PRO A 31 8.696 12.589 -19.124 1.00 24.30 H new ATOM 455 N ALA A 32 9.001 8.487 -22.511 1.00 64.13 N ATOM 456 CA ALA A 32 9.143 7.064 -22.824 1.00 5.22 C ATOM 457 C ALA A 32 10.592 6.693 -23.144 1.00 54.03 C ATOM 458 O ALA A 32 10.967 5.522 -23.099 1.00 51.42 O ATOM 459 CB ALA A 32 8.234 6.703 -23.994 1.00 31.45 C ATOM 0 H ALA A 32 8.335 8.976 -23.109 1.00 64.13 H new ATOM 0 HA ALA A 32 8.849 6.494 -21.942 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.342 5.643 -24.225 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.198 6.913 -23.728 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.512 7.294 -24.866 1.00 31.45 H new ATOM 465 N PHE A 33 11.401 7.700 -23.457 1.00 65.24 N ATOM 466 CA PHE A 33 12.790 7.487 -23.854 1.00 41.30 C ATOM 467 C PHE A 33 13.749 7.799 -22.703 1.00 64.43 C ATOM 468 O PHE A 33 14.922 8.104 -22.926 1.00 54.03 O ATOM 469 CB PHE A 33 13.116 8.365 -25.066 1.00 70.23 C ATOM 470 CG PHE A 33 12.142 8.197 -26.207 1.00 14.54 C ATOM 471 CD1 PHE A 33 12.205 7.086 -27.035 1.00 21.21 C ATOM 472 CD2 PHE A 33 11.160 9.149 -26.447 1.00 34.35 C ATOM 473 CE1 PHE A 33 11.309 6.929 -28.078 1.00 25.54 C ATOM 474 CE2 PHE A 33 10.264 8.997 -27.488 1.00 3.51 C ATOM 475 CZ PHE A 33 10.339 7.885 -28.304 1.00 72.43 C ATOM 0 H PHE A 33 11.116 8.679 -23.443 1.00 65.24 H new ATOM 0 HA PHE A 33 12.917 6.437 -24.119 1.00 41.30 H new ATOM 0 HB2 PHE A 33 13.125 9.410 -24.756 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.120 8.128 -25.417 1.00 70.23 H new ATOM 0 HD1 PHE A 33 12.962 6.335 -26.864 1.00 21.21 H new ATOM 0 HD2 PHE A 33 11.096 10.020 -25.812 1.00 34.35 H new ATOM 0 HE1 PHE A 33 11.369 6.059 -28.715 1.00 25.54 H new ATOM 0 HE2 PHE A 33 9.506 9.746 -27.663 1.00 3.51 H new ATOM 0 HZ PHE A 33 9.640 7.764 -29.118 1.00 72.43 H new ATOM 485 N ALA A 34 13.248 7.706 -21.475 1.00 11.31 N ATOM 486 CA ALA A 34 14.052 7.984 -20.285 1.00 4.15 C ATOM 487 C ALA A 34 13.865 6.896 -19.230 1.00 15.35 C ATOM 488 O ALA A 34 13.023 6.005 -19.383 1.00 1.33 O ATOM 489 CB ALA A 34 13.690 9.350 -19.716 1.00 42.14 C ATOM 0 H ALA A 34 12.284 7.439 -21.275 1.00 11.31 H new ATOM 0 HA ALA A 34 15.103 7.991 -20.575 1.00 4.15 H new ATOM 0 HB1 ALA A 34 14.294 9.547 -18.830 1.00 42.14 H new ATOM 0 HB2 ALA A 34 13.882 10.119 -20.465 1.00 42.14 H new ATOM 0 HB3 ALA A 34 12.634 9.363 -19.445 1.00 42.14 H new ATOM 495 N ASP A 35 14.667 6.968 -18.170 1.00 65.10 N ATOM 496 CA ASP A 35 14.612 6.001 -17.070 1.00 21.44 C ATOM 497 C ASP A 35 13.737 6.546 -15.943 1.00 35.34 C ATOM 498 O ASP A 35 13.803 7.739 -15.627 1.00 10.32 O ATOM 499 CB ASP A 35 16.020 5.716 -16.518 1.00 10.33 C ATOM 500 CG ASP A 35 17.015 5.298 -17.590 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.622 6.192 -18.222 1.00 62.15 O ATOM 502 OD2 ASP A 35 17.219 4.081 -17.789 1.00 74.13 O ATOM 0 H ASP A 35 15.372 7.695 -18.047 1.00 65.10 H new ATOM 0 HA ASP A 35 14.189 5.074 -17.456 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.393 6.608 -16.015 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.955 4.930 -15.766 1.00 10.33 H new ATOM 507 N VAL A 36 12.930 5.683 -15.336 1.00 51.02 N ATOM 508 CA VAL A 36 12.079 6.082 -14.217 1.00 14.20 C ATOM 509 C VAL A 36 12.824 5.917 -12.887 1.00 74.22 C ATOM 510 O VAL A 36 13.235 4.809 -12.537 1.00 4.35 O ATOM 511 CB VAL A 36 10.771 5.252 -14.169 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.915 5.658 -12.968 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.989 5.403 -15.474 1.00 3.12 C ATOM 0 H VAL A 36 12.846 4.701 -15.599 1.00 51.02 H new ATOM 0 HA VAL A 36 11.822 7.130 -14.369 1.00 14.20 H new ATOM 0 HB VAL A 36 11.036 4.201 -14.053 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.002 5.063 -12.954 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.474 5.486 -12.048 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.658 6.715 -13.045 1.00 54.14 H new ATOM 0 HG21 VAL A 36 9.074 4.813 -15.420 1.00 3.12 H new ATOM 0 HG22 VAL A 36 9.736 6.452 -15.627 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.599 5.052 -16.306 1.00 3.12 H new ATOM 523 N PRO A 37 13.026 7.018 -12.136 1.00 42.20 N ATOM 524 CA PRO A 37 13.691 6.976 -10.826 1.00 21.34 C ATOM 525 C PRO A 37 12.810 6.337 -9.749 1.00 1.14 C ATOM 526 O PRO A 37 11.585 6.261 -9.896 1.00 71.23 O ATOM 527 CB PRO A 37 13.959 8.461 -10.498 1.00 33.33 C ATOM 528 CG PRO A 37 13.664 9.209 -11.760 1.00 74.14 C ATOM 529 CD PRO A 37 12.644 8.390 -12.497 1.00 3.15 C ATOM 0 HA PRO A 37 14.596 6.369 -10.852 1.00 21.34 H new ATOM 0 HB2 PRO A 37 13.323 8.803 -9.681 1.00 33.33 H new ATOM 0 HB3 PRO A 37 14.992 8.613 -10.184 1.00 33.33 H new ATOM 0 HG2 PRO A 37 13.281 10.206 -11.542 1.00 74.14 H new ATOM 0 HG3 PRO A 37 14.567 9.338 -12.357 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.628 8.626 -12.181 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.690 8.555 -13.573 1.00 3.15 H new ATOM 537 N ALA A 38 13.439 5.881 -8.667 1.00 5.25 N ATOM 538 CA ALA A 38 12.716 5.295 -7.543 1.00 34.34 C ATOM 539 C ALA A 38 11.748 6.311 -6.937 1.00 32.33 C ATOM 540 O ALA A 38 12.044 7.508 -6.892 1.00 13.31 O ATOM 541 CB ALA A 38 13.695 4.794 -6.489 1.00 11.05 C ATOM 0 H ALA A 38 14.452 5.907 -8.546 1.00 5.25 H new ATOM 0 HA ALA A 38 12.136 4.448 -7.909 1.00 34.34 H new ATOM 0 HB1 ALA A 38 13.142 4.359 -5.656 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.345 4.037 -6.927 1.00 11.05 H new ATOM 0 HB3 ALA A 38 14.299 5.627 -6.128 1.00 11.05 H new ATOM 547 N GLY A 39 10.598 5.824 -6.478 1.00 34.21 N ATOM 548 CA GLY A 39 9.566 6.691 -5.927 1.00 13.01 C ATOM 549 C GLY A 39 8.430 6.898 -6.909 1.00 60.32 C ATOM 550 O GLY A 39 7.325 7.299 -6.530 1.00 53.32 O ATOM 0 H GLY A 39 10.359 4.832 -6.478 1.00 34.21 H new ATOM 0 HA2 GLY A 39 9.177 6.256 -5.006 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.002 7.655 -5.665 1.00 13.01 H new ATOM 554 N TRP A 40 8.706 6.617 -8.179 1.00 51.51 N ATOM 555 CA TRP A 40 7.716 6.741 -9.243 1.00 73.43 C ATOM 556 C TRP A 40 7.276 5.356 -9.708 1.00 13.52 C ATOM 557 O TRP A 40 8.094 4.568 -10.189 1.00 74.51 O ATOM 558 CB TRP A 40 8.304 7.511 -10.431 1.00 45.14 C ATOM 559 CG TRP A 40 8.899 8.840 -10.076 1.00 44.13 C ATOM 560 CD1 TRP A 40 10.105 9.058 -9.475 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.333 10.132 -10.324 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.318 10.402 -9.325 1.00 74.20 N ATOM 563 CE2 TRP A 40 9.245 11.086 -9.837 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.141 10.576 -10.907 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.005 12.454 -9.913 1.00 14.53 C ATOM 566 CZ3 TRP A 40 6.904 11.935 -10.984 1.00 71.15 C ATOM 567 CH2 TRP A 40 7.831 12.862 -10.489 1.00 62.31 C ATOM 0 H TRP A 40 9.620 6.298 -8.499 1.00 51.51 H new ATOM 0 HA TRP A 40 6.856 7.286 -8.854 1.00 73.43 H new ATOM 0 HB2 TRP A 40 9.072 6.897 -10.902 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.520 7.664 -11.172 1.00 45.14 H new ATOM 0 HD1 TRP A 40 10.791 8.284 -9.164 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.143 10.827 -8.901 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.419 9.869 -11.290 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.719 13.169 -9.531 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 5.988 12.289 -11.434 1.00 71.15 H new ATOM 0 HH2 TRP A 40 7.616 13.918 -10.563 1.00 62.31 H new ATOM 578 N ARG A 41 5.993 5.061 -9.563 1.00 24.31 N ATOM 579 CA ARG A 41 5.434 3.787 -10.003 1.00 20.05 C ATOM 580 C ARG A 41 4.667 3.985 -11.308 1.00 55.23 C ATOM 581 O ARG A 41 3.787 4.842 -11.399 1.00 13.03 O ATOM 582 CB ARG A 41 4.512 3.213 -8.916 1.00 53.34 C ATOM 583 CG ARG A 41 3.355 4.135 -8.533 1.00 52.42 C ATOM 584 CD ARG A 41 2.561 3.609 -7.347 1.00 12.34 C ATOM 585 NE ARG A 41 1.915 2.323 -7.626 1.00 63.22 N ATOM 586 CZ ARG A 41 0.947 1.799 -6.871 1.00 44.45 C ATOM 587 NH1 ARG A 41 0.483 2.466 -5.822 1.00 42.12 N ATOM 588 NH2 ARG A 41 0.434 0.608 -7.172 1.00 31.14 N ATOM 0 H ARG A 41 5.312 5.692 -9.140 1.00 24.31 H new ATOM 0 HA ARG A 41 6.244 3.079 -10.177 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.106 2.262 -9.263 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.104 3.001 -8.026 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.746 5.124 -8.295 1.00 52.42 H new ATOM 0 HG3 ARG A 41 2.690 4.253 -9.388 1.00 52.42 H new ATOM 0 HD2 ARG A 41 3.225 3.499 -6.490 1.00 12.34 H new ATOM 0 HD3 ARG A 41 1.802 4.340 -7.070 1.00 12.34 H new ATOM 0 HE ARG A 41 2.223 1.798 -8.445 1.00 63.22 H new ATOM 0 HH11 ARG A 41 0.866 3.382 -5.590 1.00 42.12 H new ATOM 0 HH12 ARG A 41 -0.257 2.062 -5.247 1.00 42.12 H new ATOM 0 HH21 ARG A 41 0.781 0.093 -7.981 1.00 31.14 H new ATOM 0 HH22 ARG A 41 -0.306 0.210 -6.593 1.00 31.14 H new ATOM 602 N VAL A 42 5.010 3.205 -12.320 1.00 41.41 N ATOM 603 CA VAL A 42 4.358 3.314 -13.621 1.00 54.33 C ATOM 604 C VAL A 42 3.159 2.363 -13.689 1.00 41.04 C ATOM 605 O VAL A 42 3.259 1.203 -13.277 1.00 60.22 O ATOM 606 CB VAL A 42 5.359 3.036 -14.783 1.00 3.04 C ATOM 607 CG1 VAL A 42 5.863 1.595 -14.759 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.739 3.378 -16.134 1.00 13.44 C ATOM 0 H VAL A 42 5.735 2.489 -12.269 1.00 41.41 H new ATOM 0 HA VAL A 42 4.000 4.337 -13.740 1.00 54.33 H new ATOM 0 HB VAL A 42 6.221 3.686 -14.634 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.558 1.439 -15.584 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.372 1.403 -13.814 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.019 0.913 -14.862 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.459 3.175 -16.927 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.847 2.771 -16.289 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.467 4.433 -16.153 1.00 13.44 H new ATOM 618 N VAL A 43 2.018 2.856 -14.183 1.00 12.04 N ATOM 619 CA VAL A 43 0.805 2.030 -14.273 1.00 4.12 C ATOM 620 C VAL A 43 0.616 1.495 -15.691 1.00 0.32 C ATOM 621 O VAL A 43 -0.306 0.718 -15.961 1.00 14.03 O ATOM 622 CB VAL A 43 -0.466 2.793 -13.806 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.371 3.128 -12.320 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.689 4.059 -14.626 1.00 73.33 C ATOM 0 H VAL A 43 1.907 3.811 -14.523 1.00 12.04 H new ATOM 0 HA VAL A 43 0.945 1.189 -13.594 1.00 4.12 H new ATOM 0 HB VAL A 43 -1.324 2.140 -13.964 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.269 3.662 -12.009 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -0.279 2.207 -11.745 1.00 51.05 H new ATOM 0 HG13 VAL A 43 0.503 3.755 -12.143 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.586 4.568 -14.273 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.171 4.720 -14.516 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.811 3.795 -15.677 1.00 73.33 H new ATOM 634 N HIS A 44 1.491 1.947 -16.589 1.00 64.55 N ATOM 635 CA HIS A 44 1.638 1.367 -17.922 1.00 44.42 C ATOM 636 C HIS A 44 2.789 2.054 -18.651 1.00 73.35 C ATOM 637 O HIS A 44 2.866 3.297 -18.673 1.00 2.12 O ATOM 638 CB HIS A 44 0.354 1.476 -18.762 1.00 33.41 C ATOM 639 CG HIS A 44 0.426 0.675 -20.034 1.00 64.22 C ATOM 640 ND1 HIS A 44 1.081 1.107 -21.165 1.00 63.31 N ATOM 641 CD2 HIS A 44 -0.050 -0.556 -20.334 1.00 24.33 C ATOM 642 CE1 HIS A 44 1.008 0.180 -22.099 1.00 61.35 C ATOM 643 NE2 HIS A 44 0.326 -0.841 -21.622 1.00 12.24 N ATOM 0 H HIS A 44 2.120 2.730 -16.411 1.00 64.55 H new ATOM 0 HA HIS A 44 1.847 0.305 -17.793 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.494 1.134 -18.169 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.171 2.523 -19.006 1.00 33.41 H new ATOM 0 HD1 HIS A 44 1.551 2.007 -21.265 1.00 63.31 H new ATOM 0 HD2 HIS A 44 -0.621 -1.197 -19.679 1.00 24.33 H new ATOM 0 HE1 HIS A 44 1.435 0.246 -23.089 1.00 61.35 H new ATOM 652 N GLY A 45 3.683 1.240 -19.224 1.00 42.11 N ATOM 653 CA GLY A 45 4.847 1.744 -19.938 1.00 12.53 C ATOM 654 C GLY A 45 4.517 2.222 -21.339 1.00 61.03 C ATOM 655 O GLY A 45 3.342 2.298 -21.706 1.00 13.13 O ATOM 0 H GLY A 45 3.615 0.222 -19.203 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.286 2.566 -19.373 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.600 0.958 -19.995 1.00 12.53 H new ATOM 659 N GLU A 46 5.558 2.534 -22.120 1.00 70.20 N ATOM 660 CA GLU A 46 5.402 3.148 -23.447 1.00 12.32 C ATOM 661 C GLU A 46 4.404 2.390 -24.331 1.00 41.42 C ATOM 662 O GLU A 46 4.221 1.180 -24.185 1.00 12.04 O ATOM 663 CB GLU A 46 6.769 3.302 -24.147 1.00 10.22 C ATOM 664 CG GLU A 46 7.750 2.149 -23.928 1.00 43.31 C ATOM 665 CD GLU A 46 7.285 0.828 -24.517 1.00 74.34 C ATOM 666 OE1 GLU A 46 7.128 0.743 -25.757 1.00 5.12 O ATOM 667 OE2 GLU A 46 7.093 -0.137 -23.750 1.00 62.12 O ATOM 0 H GLU A 46 6.529 2.370 -21.853 1.00 70.20 H new ATOM 0 HA GLU A 46 4.984 4.143 -23.291 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.600 3.414 -25.218 1.00 10.22 H new ATOM 0 HB3 GLU A 46 7.235 4.224 -23.799 1.00 10.22 H new ATOM 0 HG2 GLU A 46 8.711 2.414 -24.368 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.913 2.022 -22.858 1.00 43.31 H new ATOM 674 N ALA A 47 3.759 3.119 -25.249 1.00 23.10 N ATOM 675 CA ALA A 47 2.689 2.554 -26.066 1.00 63.51 C ATOM 676 C ALA A 47 2.414 3.391 -27.324 1.00 73.41 C ATOM 677 O ALA A 47 3.033 4.436 -27.536 1.00 62.32 O ATOM 678 CB ALA A 47 1.429 2.423 -25.229 1.00 61.02 C ATOM 0 H ALA A 47 3.962 4.100 -25.442 1.00 23.10 H new ATOM 0 HA ALA A 47 3.010 1.569 -26.406 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.630 2.001 -25.838 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.623 1.767 -24.380 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.129 3.406 -24.867 1.00 61.02 H new ATOM 684 N ASP A 48 1.455 2.923 -28.131 1.00 43.44 N ATOM 685 CA ASP A 48 1.170 3.482 -29.464 1.00 51.31 C ATOM 686 C ASP A 48 -0.006 4.468 -29.443 1.00 41.22 C ATOM 687 O ASP A 48 -0.631 4.696 -28.401 1.00 41.42 O ATOM 688 CB ASP A 48 0.830 2.340 -30.434 1.00 34.15 C ATOM 689 CG ASP A 48 1.873 1.233 -30.448 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.941 0.466 -29.465 1.00 44.10 O ATOM 691 OD2 ASP A 48 2.623 1.117 -31.439 1.00 61.52 O ATOM 0 H ASP A 48 0.850 2.142 -27.879 1.00 43.44 H new ATOM 0 HA ASP A 48 2.061 4.021 -29.786 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.136 1.916 -30.161 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.727 2.746 -31.440 1.00 34.15 H new ATOM 696 N ARG A 49 -0.317 5.028 -30.622 1.00 53.53 N ATOM 697 CA ARG A 49 -1.463 5.931 -30.799 1.00 35.31 C ATOM 698 C ARG A 49 -2.755 5.242 -30.368 1.00 63.41 C ATOM 699 O ARG A 49 -3.539 5.783 -29.577 1.00 64.05 O ATOM 700 CB ARG A 49 -1.585 6.350 -32.270 1.00 64.50 C ATOM 701 CG ARG A 49 -2.750 7.296 -32.560 1.00 25.32 C ATOM 702 CD ARG A 49 -2.470 8.711 -32.072 1.00 61.13 C ATOM 703 NE ARG A 49 -1.331 9.301 -32.778 1.00 44.12 N ATOM 704 CZ ARG A 49 -0.960 10.574 -32.684 1.00 64.24 C ATOM 705 NH1 ARG A 49 -1.625 11.417 -31.899 1.00 24.55 N ATOM 706 NH2 ARG A 49 0.086 11.000 -33.379 1.00 74.33 N ATOM 0 H ARG A 49 0.217 4.868 -31.476 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.300 6.813 -30.180 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.656 6.831 -32.577 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.698 5.455 -32.882 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.944 7.314 -33.632 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -3.652 6.918 -32.079 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.354 9.331 -32.221 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -2.268 8.695 -31.001 1.00 61.13 H new ATOM 0 HE ARG A 49 -0.783 8.692 -33.385 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.428 11.089 -31.362 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -1.332 12.392 -31.834 1.00 24.55 H new ATOM 0 HH21 ARG A 49 0.598 10.353 -33.979 1.00 74.33 H new ATOM 0 HH22 ARG A 49 0.379 11.975 -33.314 1.00 74.33 H new ATOM 720 N ALA A 50 -2.967 4.040 -30.901 1.00 72.03 N ATOM 721 CA ALA A 50 -4.139 3.237 -30.564 1.00 51.03 C ATOM 722 C ALA A 50 -4.250 3.077 -29.052 1.00 12.03 C ATOM 723 O ALA A 50 -5.342 3.053 -28.488 1.00 12.24 O ATOM 724 CB ALA A 50 -4.052 1.873 -31.241 1.00 12.12 C ATOM 0 H ALA A 50 -2.338 3.599 -31.572 1.00 72.03 H new ATOM 0 HA ALA A 50 -5.032 3.747 -30.924 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.931 1.282 -30.983 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.008 2.005 -32.322 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.155 1.355 -30.902 1.00 12.12 H new ATOM 730 N ALA A 51 -3.095 3.001 -28.404 1.00 52.32 N ATOM 731 CA ALA A 51 -3.013 2.846 -26.959 1.00 4.44 C ATOM 732 C ALA A 51 -3.326 4.167 -26.243 1.00 42.22 C ATOM 733 O ALA A 51 -3.853 4.174 -25.116 1.00 11.11 O ATOM 734 CB ALA A 51 -1.639 2.321 -26.582 1.00 13.05 C ATOM 0 H ALA A 51 -2.187 3.045 -28.867 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.762 2.124 -26.636 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.578 2.205 -25.500 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.475 1.355 -27.060 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.876 3.025 -26.915 1.00 13.05 H new ATOM 740 N CYS A 52 -2.979 5.283 -26.890 1.00 32.44 N ATOM 741 CA CYS A 52 -3.372 6.606 -26.403 1.00 51.42 C ATOM 742 C CYS A 52 -4.892 6.674 -26.329 1.00 23.32 C ATOM 743 O CYS A 52 -5.473 7.061 -25.306 1.00 3.22 O ATOM 744 CB CYS A 52 -2.845 7.708 -27.334 1.00 61.32 C ATOM 745 SG CYS A 52 -1.064 7.648 -27.650 1.00 33.32 S ATOM 0 H CYS A 52 -2.429 5.296 -27.749 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.943 6.764 -25.414 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -3.371 7.642 -28.286 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -3.090 8.678 -26.901 1.00 61.32 H new ATOM 0 HG CYS A 52 -0.424 7.608 -26.519 1.00 33.32 H new ATOM 751 N LEU A 53 -5.526 6.257 -27.419 1.00 43.35 N ATOM 752 CA LEU A 53 -6.981 6.221 -27.503 1.00 74.32 C ATOM 753 C LEU A 53 -7.548 5.180 -26.539 1.00 2.01 C ATOM 754 O LEU A 53 -8.601 5.381 -25.938 1.00 41.12 O ATOM 755 CB LEU A 53 -7.420 5.920 -28.939 1.00 44.01 C ATOM 756 CG LEU A 53 -6.927 6.927 -29.993 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.395 6.525 -31.387 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.398 8.340 -29.651 1.00 15.11 C ATOM 0 H LEU A 53 -5.051 5.937 -28.263 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.371 7.198 -27.218 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -7.063 4.927 -29.212 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.509 5.887 -28.971 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.837 6.919 -29.986 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -7.035 7.251 -32.115 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -7.001 5.539 -31.633 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.484 6.497 -31.411 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -7.039 9.037 -30.409 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.487 8.364 -29.624 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -7.004 8.629 -28.677 1.00 15.11 H new ATOM 770 N GLU A 54 -6.833 4.072 -26.392 1.00 54.41 N ATOM 771 CA GLU A 54 -7.240 3.002 -25.487 1.00 14.33 C ATOM 772 C GLU A 54 -7.277 3.506 -24.039 1.00 52.22 C ATOM 773 O GLU A 54 -8.206 3.204 -23.293 1.00 22.30 O ATOM 774 CB GLU A 54 -6.270 1.822 -25.618 1.00 0.25 C ATOM 775 CG GLU A 54 -6.724 0.544 -24.920 1.00 41.53 C ATOM 776 CD GLU A 54 -7.942 -0.091 -25.570 1.00 73.12 C ATOM 777 OE1 GLU A 54 -7.833 -0.531 -26.736 1.00 55.44 O ATOM 778 OE2 GLU A 54 -9.004 -0.186 -24.912 1.00 65.32 O ATOM 0 H GLU A 54 -5.962 3.889 -26.891 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.243 2.672 -25.757 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.120 1.608 -26.676 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -5.303 2.118 -25.212 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -5.904 -0.174 -24.920 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -6.951 0.768 -23.878 1.00 41.53 H new ATOM 785 N TYR A 55 -6.267 4.291 -23.660 1.00 63.34 N ATOM 786 CA TYR A 55 -6.156 4.819 -22.297 1.00 53.30 C ATOM 787 C TYR A 55 -7.312 5.770 -21.976 1.00 12.43 C ATOM 788 O TYR A 55 -7.981 5.625 -20.950 1.00 25.40 O ATOM 789 CB TYR A 55 -4.805 5.531 -22.106 1.00 54.33 C ATOM 790 CG TYR A 55 -4.682 6.298 -20.801 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.596 5.631 -19.583 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.648 7.688 -20.789 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.481 6.327 -18.396 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.533 8.390 -19.604 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.451 7.704 -18.412 1.00 71.24 C ATOM 796 OH TYR A 55 -4.329 8.399 -17.228 1.00 1.32 O ATOM 0 H TYR A 55 -5.510 4.577 -24.281 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.211 3.979 -21.605 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.007 4.790 -22.155 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.651 6.221 -22.935 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.620 4.551 -19.566 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.713 8.228 -21.722 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.415 5.794 -17.459 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -4.508 9.470 -19.612 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.322 9.361 -17.413 1.00 1.32 H new ATOM 806 N ILE A 56 -7.554 6.738 -22.858 1.00 72.14 N ATOM 807 CA ILE A 56 -8.629 7.705 -22.641 1.00 54.34 C ATOM 808 C ILE A 56 -9.987 7.002 -22.649 1.00 35.30 C ATOM 809 O ILE A 56 -10.875 7.334 -21.858 1.00 14.25 O ATOM 810 CB ILE A 56 -8.613 8.854 -23.692 1.00 50.34 C ATOM 811 CG1 ILE A 56 -9.854 9.753 -23.536 1.00 13.53 C ATOM 812 CG2 ILE A 56 -8.528 8.300 -25.108 1.00 54.41 C ATOM 813 CD1 ILE A 56 -9.878 10.944 -24.473 1.00 32.34 C ATOM 0 H ILE A 56 -7.027 6.873 -23.721 1.00 72.14 H new ATOM 0 HA ILE A 56 -8.461 8.157 -21.664 1.00 54.34 H new ATOM 0 HB ILE A 56 -7.725 9.459 -23.512 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -10.748 9.153 -23.706 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -9.902 10.112 -22.508 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -8.519 9.124 -25.821 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.614 7.716 -25.216 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -9.391 7.663 -25.302 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -10.784 11.525 -24.299 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -9.004 11.569 -24.289 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -9.863 10.595 -25.506 1.00 32.34 H new ATOM 825 N GLU A 57 -10.127 6.007 -23.518 1.00 31.32 N ATOM 826 CA GLU A 57 -11.368 5.252 -23.629 1.00 13.01 C ATOM 827 C GLU A 57 -11.533 4.320 -22.428 1.00 51.21 C ATOM 828 O GLU A 57 -12.654 3.980 -22.040 1.00 71.31 O ATOM 829 CB GLU A 57 -11.376 4.445 -24.931 1.00 52.35 C ATOM 830 CG GLU A 57 -12.754 3.933 -25.328 1.00 14.33 C ATOM 831 CD GLU A 57 -13.672 5.046 -25.801 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.596 5.413 -26.994 1.00 53.13 O ATOM 833 OE2 GLU A 57 -14.458 5.573 -24.984 1.00 43.21 O ATOM 0 H GLU A 57 -9.393 5.704 -24.158 1.00 31.32 H new ATOM 0 HA GLU A 57 -12.204 5.951 -23.642 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.984 5.067 -25.736 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.700 3.597 -24.826 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.649 3.192 -26.120 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.210 3.427 -24.477 1.00 14.33 H new ATOM 840 N GLU A 58 -10.404 3.898 -21.858 1.00 12.22 N ATOM 841 CA GLU A 58 -10.397 3.066 -20.654 1.00 60.15 C ATOM 842 C GLU A 58 -11.065 3.825 -19.504 1.00 33.10 C ATOM 843 O GLU A 58 -11.841 3.253 -18.732 1.00 31.32 O ATOM 844 CB GLU A 58 -8.952 2.670 -20.297 1.00 74.11 C ATOM 845 CG GLU A 58 -8.827 1.770 -19.074 1.00 63.14 C ATOM 846 CD GLU A 58 -7.399 1.301 -18.831 1.00 0.13 C ATOM 847 OE1 GLU A 58 -6.502 2.154 -18.692 1.00 74.42 O ATOM 848 OE2 GLU A 58 -7.168 0.074 -18.762 1.00 52.44 O ATOM 0 H GLU A 58 -9.475 4.121 -22.215 1.00 12.22 H new ATOM 0 HA GLU A 58 -10.961 2.151 -20.836 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.506 2.163 -21.153 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.372 3.577 -20.126 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -9.183 2.307 -18.195 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -9.474 0.902 -19.200 1.00 63.14 H new ATOM 855 N HIS A 59 -10.751 5.121 -19.413 1.00 11.51 N ATOM 856 CA HIS A 59 -11.443 6.045 -18.507 1.00 45.14 C ATOM 857 C HIS A 59 -11.246 5.649 -17.037 1.00 52.43 C ATOM 858 O HIS A 59 -12.003 6.079 -16.164 1.00 13.30 O ATOM 859 CB HIS A 59 -12.940 6.094 -18.873 1.00 40.10 C ATOM 860 CG HIS A 59 -13.722 7.182 -18.197 1.00 63.15 C ATOM 861 ND1 HIS A 59 -14.897 6.950 -17.517 1.00 32.20 N ATOM 862 CD2 HIS A 59 -13.513 8.519 -18.132 1.00 71.52 C ATOM 863 CE1 HIS A 59 -15.375 8.092 -17.066 1.00 40.20 C ATOM 864 NE2 HIS A 59 -14.556 9.060 -17.423 1.00 25.42 N ATOM 0 H HIS A 59 -10.012 5.559 -19.963 1.00 11.51 H new ATOM 0 HA HIS A 59 -11.012 7.039 -18.626 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -13.031 6.218 -19.952 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -13.391 5.134 -18.623 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -12.680 9.059 -18.559 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -16.286 8.214 -16.499 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -14.677 10.050 -17.208 1.00 25.42 H new