USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 441 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 18 ASN : amide:sc= -4.57! C(o=-4.5!,f=-6!) USER MOD Set 1.2: A 90 THR OG1 : rot 180:sc= 0.0781 USER MOD Single : A 16 MET CE :methyl 178:sc= -0.167 (180deg=-0.17) USER MOD Single : A 34 SER OG : rot -130:sc= 0.727 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= -0.861 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 1.25 K(o=1.3,f=-7.2!) USER MOD Single : A 69 TYR OH : rot 30:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.184 K(o=-0.18,f=-1.5!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 77 ASN : amide:sc= -0.294 K(o=-0.29,f=-2.2!) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0.00375 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 142:sc= -4.4! (180deg=-8.8!) USER MOD Single : A 94 HIS : no HD1:sc= -0.835 X(o=-0.84,f=-1) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.646 -9.820 -0.509 1.00 0.00 N ATOM 123 CA VAL A 12 -12.273 -10.156 -0.846 1.00 0.00 C ATOM 124 C VAL A 12 -11.988 -11.599 -0.424 1.00 0.00 C ATOM 125 O VAL A 12 -12.380 -12.021 0.662 1.00 0.00 O ATOM 126 CB VAL A 12 -11.316 -9.147 -0.209 1.00 0.00 C ATOM 127 CG1 VAL A 12 -9.860 -9.494 -0.528 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.649 -7.721 -0.651 1.00 0.00 C ATOM 0 HA VAL A 12 -12.118 -10.095 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.444 -9.201 0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.201 -8.761 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.629 -10.486 -0.141 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.711 -9.482 -1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.954 -7.024 -0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.564 -7.647 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.667 -7.475 -0.349 1.00 0.00 H new ATOM 138 N PRO A 13 -11.289 -12.335 -1.330 1.00 0.00 N ATOM 139 CA PRO A 13 -10.946 -13.722 -1.063 1.00 0.00 C ATOM 140 C PRO A 13 -9.804 -13.819 -0.050 1.00 0.00 C ATOM 141 O PRO A 13 -9.353 -12.806 0.482 1.00 0.00 O ATOM 142 CB PRO A 13 -10.589 -14.307 -2.419 1.00 0.00 C ATOM 143 CG PRO A 13 -10.295 -13.119 -3.321 1.00 0.00 C ATOM 144 CD PRO A 13 -10.808 -11.868 -2.627 1.00 0.00 C ATOM 0 HA PRO A 13 -11.766 -14.278 -0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.723 -14.965 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.410 -14.904 -2.815 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.224 -13.039 -3.510 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.781 -13.245 -4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.018 -11.126 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.607 -11.397 -3.200 1.00 0.00 H new ATOM 152 N ALA A 14 -9.368 -15.048 0.186 1.00 0.00 N ATOM 153 CA ALA A 14 -8.287 -15.291 1.126 1.00 0.00 C ATOM 154 C ALA A 14 -6.999 -15.578 0.352 1.00 0.00 C ATOM 155 O ALA A 14 -5.974 -15.908 0.946 1.00 0.00 O ATOM 156 CB ALA A 14 -8.672 -16.438 2.062 1.00 0.00 C ATOM 0 H ALA A 14 -9.744 -15.886 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.111 -14.411 1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.861 -16.620 2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.576 -16.173 2.610 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -8.854 -17.340 1.477 1.00 0.00 H new ATOM 162 N ASP A 15 -7.094 -15.442 -0.963 1.00 0.00 N ATOM 163 CA ASP A 15 -5.949 -15.683 -1.825 1.00 0.00 C ATOM 164 C ASP A 15 -5.403 -14.345 -2.326 1.00 0.00 C ATOM 165 O ASP A 15 -4.241 -14.252 -2.719 1.00 0.00 O ATOM 166 CB ASP A 15 -6.344 -16.519 -3.044 1.00 0.00 C ATOM 167 CG ASP A 15 -5.267 -17.486 -3.540 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.400 -17.022 -4.312 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.335 -18.667 -3.137 1.00 0.00 O ATOM 0 H ASP A 15 -7.946 -15.168 -1.452 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.198 -16.221 -1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.240 -17.090 -2.800 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.609 -15.845 -3.858 1.00 0.00 H new ATOM 174 N MET A 16 -6.268 -13.341 -2.297 1.00 0.00 N ATOM 175 CA MET A 16 -5.887 -12.012 -2.744 1.00 0.00 C ATOM 176 C MET A 16 -5.766 -11.049 -1.561 1.00 0.00 C ATOM 177 O MET A 16 -6.291 -11.318 -0.481 1.00 0.00 O ATOM 178 CB MET A 16 -6.933 -11.484 -3.727 1.00 0.00 C ATOM 179 CG MET A 16 -6.968 -12.334 -4.999 1.00 0.00 C ATOM 180 SD MET A 16 -7.340 -11.306 -6.410 1.00 0.00 S ATOM 181 CE MET A 16 -5.727 -10.608 -6.719 1.00 0.00 C ATOM 0 H MET A 16 -7.231 -13.422 -1.971 1.00 0.00 H new ATOM 0 HA MET A 16 -4.916 -12.079 -3.235 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.916 -11.488 -3.255 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.707 -10.449 -3.983 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.007 -12.829 -5.142 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.719 -13.118 -4.902 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.772 -9.963 -7.597 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.412 -10.023 -5.855 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.011 -11.411 -6.894 1.00 0.00 H new ATOM 191 N ILE A 17 -5.073 -9.947 -1.804 1.00 0.00 N ATOM 192 CA ILE A 17 -4.877 -8.943 -0.772 1.00 0.00 C ATOM 193 C ILE A 17 -5.502 -7.622 -1.226 1.00 0.00 C ATOM 194 O ILE A 17 -5.084 -7.047 -2.230 1.00 0.00 O ATOM 195 CB ILE A 17 -3.395 -8.829 -0.410 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.822 -10.190 -0.008 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.175 -7.772 0.675 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.381 -10.344 -0.498 1.00 0.00 C ATOM 0 H ILE A 17 -4.640 -9.727 -2.701 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.384 -9.237 0.147 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.852 -8.500 -1.296 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.855 -10.296 1.076 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.439 -10.986 -0.425 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.113 -7.711 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.522 -6.803 0.315 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.733 -8.048 1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.997 -11.320 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.355 -10.261 -1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.762 -9.561 -0.060 1.00 0.00 H new ATOM 210 N ASN A 18 -6.493 -7.181 -0.465 1.00 0.00 N ATOM 211 CA ASN A 18 -7.180 -5.939 -0.777 1.00 0.00 C ATOM 212 C ASN A 18 -6.306 -4.757 -0.352 1.00 0.00 C ATOM 213 O ASN A 18 -5.870 -4.685 0.796 1.00 0.00 O ATOM 214 CB ASN A 18 -8.508 -5.840 -0.024 1.00 0.00 C ATOM 215 CG ASN A 18 -9.594 -5.222 -0.907 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.685 -5.480 -2.096 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.409 -4.393 -0.261 1.00 0.00 N ATOM 0 H ASN A 18 -6.837 -7.661 0.367 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.372 -5.920 -1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.820 -6.832 0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.377 -5.236 0.874 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.166 -3.929 -0.762 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.277 -4.221 0.736 1.00 0.00 H new ATOM 224 N LEU A 19 -6.076 -3.861 -1.300 1.00 0.00 N ATOM 225 CA LEU A 19 -5.262 -2.686 -1.038 1.00 0.00 C ATOM 226 C LEU A 19 -6.101 -1.428 -1.270 1.00 0.00 C ATOM 227 O LEU A 19 -6.899 -1.373 -2.204 1.00 0.00 O ATOM 228 CB LEU A 19 -3.976 -2.729 -1.865 1.00 0.00 C ATOM 229 CG LEU A 19 -2.802 -3.487 -1.241 1.00 0.00 C ATOM 230 CD1 LEU A 19 -1.957 -2.561 -0.364 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.289 -4.717 -0.473 1.00 0.00 C ATOM 0 H LEU A 19 -6.439 -3.925 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.942 -2.669 0.004 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.203 -3.182 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.659 -1.705 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.159 -3.844 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.129 -3.124 0.068 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.564 -1.745 -0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.575 -2.154 0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.435 -5.237 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.965 -4.405 0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.814 -5.387 -1.154 1.00 0.00 H new ATOM 243 N ARG A 20 -5.890 -0.447 -0.404 1.00 0.00 N ATOM 244 CA ARG A 20 -6.617 0.807 -0.503 1.00 0.00 C ATOM 245 C ARG A 20 -5.701 1.910 -1.038 1.00 0.00 C ATOM 246 O ARG A 20 -4.813 2.382 -0.329 1.00 0.00 O ATOM 247 CB ARG A 20 -7.174 1.230 0.857 1.00 0.00 C ATOM 248 CG ARG A 20 -7.969 2.532 0.744 1.00 0.00 C ATOM 249 CD ARG A 20 -8.261 3.120 2.126 1.00 0.00 C ATOM 250 NE ARG A 20 -8.975 2.125 2.958 1.00 0.00 N ATOM 251 CZ ARG A 20 -9.711 2.436 4.034 1.00 0.00 C ATOM 252 NH1 ARG A 20 -9.833 3.714 4.416 1.00 0.00 N ATOM 253 NH2 ARG A 20 -10.324 1.468 4.728 1.00 0.00 N ATOM 0 H ARG A 20 -5.226 -0.496 0.369 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.449 0.655 -1.191 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.815 0.442 1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.355 1.360 1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.409 3.253 0.149 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.906 2.345 0.219 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.329 3.411 2.611 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.864 4.023 2.026 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.902 1.142 2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.366 4.451 3.888 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.393 3.950 5.235 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.230 0.495 4.437 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.884 1.704 5.547 1.00 0.00 H new ATOM 267 N LEU A 21 -5.950 2.291 -2.282 1.00 0.00 N ATOM 268 CA LEU A 21 -5.159 3.329 -2.919 1.00 0.00 C ATOM 269 C LEU A 21 -5.788 4.694 -2.630 1.00 0.00 C ATOM 270 O LEU A 21 -6.929 4.948 -3.011 1.00 0.00 O ATOM 271 CB LEU A 21 -4.989 3.035 -4.411 1.00 0.00 C ATOM 272 CG LEU A 21 -4.037 1.890 -4.765 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.596 2.391 -4.879 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.166 0.741 -3.764 1.00 0.00 C ATOM 0 H LEU A 21 -6.689 1.899 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.151 3.347 -2.504 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.969 2.809 -4.830 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.634 3.941 -4.901 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.321 1.499 -5.742 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.940 1.558 -5.131 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.535 3.150 -5.659 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.285 2.823 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.479 -0.059 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.923 1.101 -2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.188 0.362 -3.775 1.00 0.00 H new ATOM 286 N ILE A 22 -5.016 5.535 -1.958 1.00 0.00 N ATOM 287 CA ILE A 22 -5.483 6.867 -1.613 1.00 0.00 C ATOM 288 C ILE A 22 -4.646 7.907 -2.360 1.00 0.00 C ATOM 289 O ILE A 22 -3.501 7.641 -2.725 1.00 0.00 O ATOM 290 CB ILE A 22 -5.488 7.057 -0.095 1.00 0.00 C ATOM 291 CG1 ILE A 22 -6.186 5.887 0.602 1.00 0.00 C ATOM 292 CG2 ILE A 22 -6.105 8.403 0.288 1.00 0.00 C ATOM 293 CD1 ILE A 22 -5.990 5.955 2.118 1.00 0.00 C ATOM 0 H ILE A 22 -4.070 5.320 -1.643 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.517 7.002 -1.931 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.454 7.067 0.251 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.251 5.903 0.368 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.790 4.945 0.223 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.096 8.512 1.372 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.527 9.210 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.133 8.448 -0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.496 5.112 2.588 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.926 5.914 2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.408 6.887 2.498 1.00 0.00 H new ATOM 416 N GLU A 30 -10.864 0.470 -3.476 1.00 0.00 N ATOM 417 CA GLU A 30 -10.379 -0.844 -3.091 1.00 0.00 C ATOM 418 C GLU A 30 -9.874 -1.604 -4.319 1.00 0.00 C ATOM 419 O GLU A 30 -10.527 -1.609 -5.362 1.00 0.00 O ATOM 420 CB GLU A 30 -11.465 -1.638 -2.362 1.00 0.00 C ATOM 421 CG GLU A 30 -11.773 -1.019 -0.997 1.00 0.00 C ATOM 422 CD GLU A 30 -12.736 -1.902 -0.201 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.943 -1.859 -0.523 1.00 0.00 O ATOM 424 OE2 GLU A 30 -12.244 -2.599 0.713 1.00 0.00 O ATOM 0 HA GLU A 30 -9.546 -0.714 -2.400 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -12.371 -1.662 -2.967 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -11.141 -2.671 -2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.848 -0.886 -0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.209 -0.029 -1.132 1.00 0.00 H new ATOM 431 N PHE A 31 -8.718 -2.229 -4.155 1.00 0.00 N ATOM 432 CA PHE A 31 -8.119 -2.991 -5.237 1.00 0.00 C ATOM 433 C PHE A 31 -7.733 -4.397 -4.770 1.00 0.00 C ATOM 434 O PHE A 31 -7.956 -4.754 -3.615 1.00 0.00 O ATOM 435 CB PHE A 31 -6.854 -2.244 -5.664 1.00 0.00 C ATOM 436 CG PHE A 31 -7.120 -1.024 -6.548 1.00 0.00 C ATOM 437 CD1 PHE A 31 -7.410 -1.190 -7.866 1.00 0.00 C ATOM 438 CD2 PHE A 31 -7.068 0.226 -6.015 1.00 0.00 C ATOM 439 CE1 PHE A 31 -7.658 -0.058 -8.687 1.00 0.00 C ATOM 440 CE2 PHE A 31 -7.315 1.359 -6.836 1.00 0.00 C ATOM 441 CZ PHE A 31 -7.605 1.193 -8.154 1.00 0.00 C ATOM 0 H PHE A 31 -8.180 -2.223 -3.289 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.829 -3.092 -6.058 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.315 -1.923 -4.772 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -6.201 -2.933 -6.200 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -7.452 -2.183 -8.289 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.839 0.357 -4.968 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.889 -0.190 -9.734 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.272 2.352 -6.413 1.00 0.00 H new ATOM 0 HZ PHE A 31 -7.793 2.054 -8.778 1.00 0.00 H new ATOM 451 N LEU A 32 -7.162 -5.156 -5.693 1.00 0.00 N ATOM 452 CA LEU A 32 -6.743 -6.514 -5.391 1.00 0.00 C ATOM 453 C LEU A 32 -5.348 -6.755 -5.972 1.00 0.00 C ATOM 454 O LEU A 32 -5.024 -6.253 -7.047 1.00 0.00 O ATOM 455 CB LEU A 32 -7.792 -7.518 -5.874 1.00 0.00 C ATOM 456 CG LEU A 32 -9.024 -7.683 -4.982 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.310 -7.641 -5.810 1.00 0.00 C ATOM 458 CD2 LEU A 32 -8.925 -8.956 -4.140 1.00 0.00 C ATOM 0 H LEU A 32 -6.980 -4.856 -6.651 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.669 -6.659 -4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.125 -7.216 -6.867 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.313 -8.491 -5.981 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.060 -6.842 -4.290 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.171 -7.761 -5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.379 -6.684 -6.327 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.298 -8.449 -6.542 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.813 -9.049 -3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.851 -9.822 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.040 -8.905 -3.506 1.00 0.00 H new ATOM 470 N PHE A 33 -4.559 -7.523 -5.234 1.00 0.00 N ATOM 471 CA PHE A 33 -3.207 -7.836 -5.662 1.00 0.00 C ATOM 472 C PHE A 33 -2.760 -9.195 -5.119 1.00 0.00 C ATOM 473 O PHE A 33 -3.332 -9.700 -4.154 1.00 0.00 O ATOM 474 CB PHE A 33 -2.294 -6.748 -5.093 1.00 0.00 C ATOM 475 CG PHE A 33 -2.612 -5.340 -5.601 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.517 -5.058 -6.928 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.989 -4.370 -4.725 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.813 -3.752 -7.400 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.285 -3.064 -5.197 1.00 0.00 C ATOM 480 CZ PHE A 33 -3.190 -2.782 -6.524 1.00 0.00 C ATOM 0 H PHE A 33 -4.831 -7.937 -4.342 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.162 -7.877 -6.750 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.370 -6.757 -4.006 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.260 -6.988 -5.342 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.216 -5.828 -7.623 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.063 -4.593 -3.671 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.739 -3.529 -8.454 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.586 -2.294 -4.502 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.414 -1.788 -6.882 1.00 0.00 H new ATOM 490 N SER A 34 -1.743 -9.748 -5.763 1.00 0.00 N ATOM 491 CA SER A 34 -1.214 -11.039 -5.357 1.00 0.00 C ATOM 492 C SER A 34 0.054 -10.845 -4.522 1.00 0.00 C ATOM 493 O SER A 34 0.680 -9.788 -4.573 1.00 0.00 O ATOM 494 CB SER A 34 -0.919 -11.920 -6.572 1.00 0.00 C ATOM 495 OG SER A 34 0.422 -12.403 -6.569 1.00 0.00 O ATOM 0 H SER A 34 -1.271 -9.326 -6.563 1.00 0.00 H new ATOM 0 HA SER A 34 -1.968 -11.543 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.608 -12.764 -6.583 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.097 -11.351 -7.484 1.00 0.00 H new ATOM 0 HG SER A 34 0.833 -12.232 -7.442 1.00 0.00 H new ATOM 501 N PRO A 35 0.402 -11.910 -3.751 1.00 0.00 N ATOM 502 CA PRO A 35 1.584 -11.868 -2.906 1.00 0.00 C ATOM 503 C PRO A 35 2.859 -12.008 -3.739 1.00 0.00 C ATOM 504 O PRO A 35 3.964 -11.873 -3.216 1.00 0.00 O ATOM 505 CB PRO A 35 1.396 -13.001 -1.911 1.00 0.00 C ATOM 506 CG PRO A 35 0.353 -13.923 -2.521 1.00 0.00 C ATOM 507 CD PRO A 35 -0.315 -13.179 -3.665 1.00 0.00 C ATOM 0 HA PRO A 35 1.698 -10.916 -2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.333 -13.530 -1.740 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.064 -12.621 -0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.819 -14.840 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.384 -14.213 -1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.242 -13.739 -4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.376 -13.022 -3.469 1.00 0.00 H new ATOM 515 N ASN A 36 2.664 -12.278 -5.022 1.00 0.00 N ATOM 516 CA ASN A 36 3.785 -12.438 -5.932 1.00 0.00 C ATOM 517 C ASN A 36 3.994 -11.138 -6.710 1.00 0.00 C ATOM 518 O ASN A 36 4.983 -10.992 -7.428 1.00 0.00 O ATOM 519 CB ASN A 36 3.519 -13.556 -6.942 1.00 0.00 C ATOM 520 CG ASN A 36 4.110 -14.883 -6.461 1.00 0.00 C ATOM 521 OD1 ASN A 36 5.306 -15.118 -6.523 1.00 0.00 O ATOM 522 ND2 ASN A 36 3.209 -15.733 -5.978 1.00 0.00 N ATOM 0 H ASN A 36 1.746 -12.390 -5.452 1.00 0.00 H new ATOM 0 HA ASN A 36 4.666 -12.688 -5.341 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.445 -13.666 -7.093 1.00 0.00 H new ATOM 0 HB3 ASN A 36 3.951 -13.290 -7.907 1.00 0.00 H new ATOM 0 HD21 ASN A 36 3.504 -16.645 -5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 36 2.223 -15.473 -5.955 1.00 0.00 H new ATOM 529 N ASP A 37 3.047 -10.226 -6.543 1.00 0.00 N ATOM 530 CA ASP A 37 3.115 -8.943 -7.221 1.00 0.00 C ATOM 531 C ASP A 37 3.959 -7.976 -6.388 1.00 0.00 C ATOM 532 O ASP A 37 3.933 -8.022 -5.159 1.00 0.00 O ATOM 533 CB ASP A 37 1.722 -8.333 -7.387 1.00 0.00 C ATOM 534 CG ASP A 37 0.831 -9.027 -8.418 1.00 0.00 C ATOM 535 OD1 ASP A 37 1.398 -9.761 -9.257 1.00 0.00 O ATOM 536 OD2 ASP A 37 -0.397 -8.808 -8.346 1.00 0.00 O ATOM 0 H ASP A 37 2.228 -10.351 -5.948 1.00 0.00 H new ATOM 0 HA ASP A 37 3.557 -9.104 -8.204 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.217 -8.351 -6.421 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.832 -7.286 -7.670 1.00 0.00 H new ATOM 541 N SER A 38 4.688 -7.121 -7.091 1.00 0.00 N ATOM 542 CA SER A 38 5.538 -6.144 -6.432 1.00 0.00 C ATOM 543 C SER A 38 4.917 -4.750 -6.543 1.00 0.00 C ATOM 544 O SER A 38 4.037 -4.523 -7.372 1.00 0.00 O ATOM 545 CB SER A 38 6.946 -6.146 -7.031 1.00 0.00 C ATOM 546 OG SER A 38 7.348 -7.449 -7.445 1.00 0.00 O ATOM 0 H SER A 38 4.707 -7.085 -8.110 1.00 0.00 H new ATOM 0 HA SER A 38 5.619 -6.416 -5.380 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.978 -5.469 -7.884 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.654 -5.765 -6.295 1.00 0.00 H new ATOM 0 HG SER A 38 8.251 -7.408 -7.823 1.00 0.00 H new ATOM 552 N ALA A 39 5.399 -3.853 -5.696 1.00 0.00 N ATOM 553 CA ALA A 39 4.902 -2.488 -5.689 1.00 0.00 C ATOM 554 C ALA A 39 4.727 -2.005 -7.130 1.00 0.00 C ATOM 555 O ALA A 39 3.807 -1.245 -7.427 1.00 0.00 O ATOM 556 CB ALA A 39 5.858 -1.601 -4.888 1.00 0.00 C ATOM 0 H ALA A 39 6.129 -4.045 -5.010 1.00 0.00 H new ATOM 0 HA ALA A 39 3.927 -2.437 -5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.485 -0.577 -4.883 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.924 -1.969 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.847 -1.625 -5.346 1.00 0.00 H new ATOM 562 N SER A 40 5.625 -2.467 -7.988 1.00 0.00 N ATOM 563 CA SER A 40 5.582 -2.092 -9.391 1.00 0.00 C ATOM 564 C SER A 40 4.217 -2.445 -9.985 1.00 0.00 C ATOM 565 O SER A 40 3.500 -1.568 -10.464 1.00 0.00 O ATOM 566 CB SER A 40 6.698 -2.780 -10.179 1.00 0.00 C ATOM 567 OG SER A 40 6.558 -2.585 -11.584 1.00 0.00 O ATOM 0 H SER A 40 6.387 -3.098 -7.738 1.00 0.00 H new ATOM 0 HA SER A 40 5.735 -1.015 -9.462 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.663 -2.393 -9.854 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.692 -3.848 -9.959 1.00 0.00 H new ATOM 0 HG SER A 40 7.290 -3.038 -12.052 1.00 0.00 H new ATOM 573 N ASP A 41 3.899 -3.730 -9.934 1.00 0.00 N ATOM 574 CA ASP A 41 2.633 -4.209 -10.461 1.00 0.00 C ATOM 575 C ASP A 41 1.498 -3.337 -9.921 1.00 0.00 C ATOM 576 O ASP A 41 0.612 -2.930 -10.671 1.00 0.00 O ATOM 577 CB ASP A 41 2.367 -5.652 -10.029 1.00 0.00 C ATOM 578 CG ASP A 41 2.619 -6.707 -11.108 1.00 0.00 C ATOM 579 OD1 ASP A 41 3.469 -6.433 -11.982 1.00 0.00 O ATOM 580 OD2 ASP A 41 1.956 -7.764 -11.034 1.00 0.00 O ATOM 0 H ASP A 41 4.497 -4.454 -9.536 1.00 0.00 H new ATOM 0 HA ASP A 41 2.681 -4.161 -11.549 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.994 -5.879 -9.167 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.331 -5.732 -9.699 1.00 0.00 H new ATOM 585 N ILE A 42 1.561 -3.077 -8.623 1.00 0.00 N ATOM 586 CA ILE A 42 0.549 -2.261 -7.974 1.00 0.00 C ATOM 587 C ILE A 42 0.581 -0.850 -8.566 1.00 0.00 C ATOM 588 O ILE A 42 -0.333 -0.456 -9.290 1.00 0.00 O ATOM 589 CB ILE A 42 0.728 -2.294 -6.455 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.570 -3.717 -5.915 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.223 -1.311 -5.769 1.00 0.00 C ATOM 592 CD1 ILE A 42 0.978 -3.793 -4.442 1.00 0.00 C ATOM 0 H ILE A 42 2.297 -3.417 -8.004 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.445 -2.665 -8.164 1.00 0.00 H new ATOM 0 HB ILE A 42 1.744 -1.973 -6.224 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.465 -4.039 -6.026 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.182 -4.402 -6.501 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.075 -1.355 -4.690 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.019 -0.300 -6.123 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.253 -1.577 -6.005 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.856 -4.815 -4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.021 -3.493 -4.337 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.348 -3.125 -3.855 1.00 0.00 H new ATOM 604 N ALA A 43 1.641 -0.128 -8.236 1.00 0.00 N ATOM 605 CA ALA A 43 1.804 1.230 -8.726 1.00 0.00 C ATOM 606 C ALA A 43 1.412 1.285 -10.204 1.00 0.00 C ATOM 607 O ALA A 43 0.716 2.204 -10.632 1.00 0.00 O ATOM 608 CB ALA A 43 3.243 1.691 -8.487 1.00 0.00 C ATOM 0 H ALA A 43 2.396 -0.458 -7.635 1.00 0.00 H new ATOM 0 HA ALA A 43 1.149 1.914 -8.185 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.365 2.710 -8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.462 1.662 -7.420 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.929 1.030 -9.016 1.00 0.00 H new ATOM 614 N LYS A 44 1.877 0.288 -10.943 1.00 0.00 N ATOM 615 CA LYS A 44 1.584 0.211 -12.364 1.00 0.00 C ATOM 616 C LYS A 44 0.072 0.092 -12.564 1.00 0.00 C ATOM 617 O LYS A 44 -0.533 0.911 -13.254 1.00 0.00 O ATOM 618 CB LYS A 44 2.381 -0.922 -13.015 1.00 0.00 C ATOM 619 CG LYS A 44 3.817 -0.484 -13.308 1.00 0.00 C ATOM 620 CD LYS A 44 3.923 0.160 -14.692 1.00 0.00 C ATOM 621 CE LYS A 44 4.758 1.441 -14.639 1.00 0.00 C ATOM 622 NZ LYS A 44 4.075 2.535 -15.364 1.00 0.00 N ATOM 0 H LYS A 44 2.454 -0.473 -10.584 1.00 0.00 H new ATOM 0 HA LYS A 44 1.901 1.124 -12.868 1.00 0.00 H new ATOM 0 HB2 LYS A 44 2.389 -1.791 -12.357 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.894 -1.228 -13.941 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.147 0.224 -12.548 1.00 0.00 H new ATOM 0 HG3 LYS A 44 4.482 -1.346 -13.252 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.375 -0.544 -15.391 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.926 0.387 -15.069 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.923 1.732 -13.602 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.739 1.261 -15.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.655 3.397 -15.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.940 2.261 -16.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.149 2.717 -14.926 1.00 0.00 H new ATOM 636 N HIS A 45 -0.495 -0.934 -11.946 1.00 0.00 N ATOM 637 CA HIS A 45 -1.925 -1.170 -12.047 1.00 0.00 C ATOM 638 C HIS A 45 -2.678 0.149 -11.863 1.00 0.00 C ATOM 639 O HIS A 45 -3.503 0.519 -12.697 1.00 0.00 O ATOM 640 CB HIS A 45 -2.369 -2.249 -11.057 1.00 0.00 C ATOM 641 CG HIS A 45 -3.865 -2.336 -10.873 1.00 0.00 C ATOM 642 ND1 HIS A 45 -4.660 -3.206 -11.599 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.702 -1.655 -10.038 1.00 0.00 C ATOM 644 CE1 HIS A 45 -5.917 -3.046 -11.212 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.941 -2.084 -10.245 1.00 0.00 N ATOM 0 H HIS A 45 0.010 -1.611 -11.374 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.165 -1.549 -13.040 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.999 -3.216 -11.399 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.905 -2.053 -10.090 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.407 -0.896 -9.329 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.772 -3.583 -11.595 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.774 -1.749 -9.761 1.00 0.00 H new ATOM 997 N LEU A 67 5.254 3.917 -3.248 1.00 0.00 N ATOM 998 CA LEU A 67 4.058 3.580 -2.496 1.00 0.00 C ATOM 999 C LEU A 67 4.340 3.734 -1.000 1.00 0.00 C ATOM 1000 O LEU A 67 5.356 3.250 -0.503 1.00 0.00 O ATOM 1001 CB LEU A 67 3.553 2.189 -2.887 1.00 0.00 C ATOM 1002 CG LEU A 67 3.207 1.252 -1.728 1.00 0.00 C ATOM 1003 CD1 LEU A 67 1.967 1.742 -0.978 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.048 -0.189 -2.218 1.00 0.00 C ATOM 0 HA LEU A 67 3.249 4.268 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.666 2.308 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.313 1.708 -3.503 1.00 0.00 H new ATOM 0 HG LEU A 67 4.036 1.263 -1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.743 1.058 -0.159 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.154 2.738 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.119 1.779 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 67 2.802 -0.835 -1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.248 -0.236 -2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.981 -0.524 -2.672 1.00 0.00 H new ATOM 1016 N ILE A 68 3.422 4.410 -0.324 1.00 0.00 N ATOM 1017 CA ILE A 68 3.559 4.633 1.105 1.00 0.00 C ATOM 1018 C ILE A 68 2.600 3.708 1.856 1.00 0.00 C ATOM 1019 O ILE A 68 1.464 3.506 1.429 1.00 0.00 O ATOM 1020 CB ILE A 68 3.370 6.115 1.436 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.491 6.960 0.830 1.00 0.00 C ATOM 1022 CG2 ILE A 68 3.244 6.328 2.946 1.00 0.00 C ATOM 1023 CD1 ILE A 68 4.061 7.564 -0.508 1.00 0.00 C ATOM 0 H ILE A 68 2.581 4.810 -0.740 1.00 0.00 H new ATOM 0 HA ILE A 68 4.567 4.382 1.435 1.00 0.00 H new ATOM 0 HB ILE A 68 2.436 6.449 0.985 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.765 7.757 1.521 1.00 0.00 H new ATOM 0 HG13 ILE A 68 5.379 6.344 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 68 3.111 7.390 3.154 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.384 5.774 3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.148 5.972 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.877 8.160 -0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.811 6.764 -1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.188 8.199 -0.357 1.00 0.00 H new ATOM 1035 N TYR A 69 3.093 3.170 2.962 1.00 0.00 N ATOM 1036 CA TYR A 69 2.293 2.270 3.777 1.00 0.00 C ATOM 1037 C TYR A 69 2.482 2.566 5.266 1.00 0.00 C ATOM 1038 O TYR A 69 3.599 2.512 5.777 1.00 0.00 O ATOM 1039 CB TYR A 69 2.810 0.861 3.480 1.00 0.00 C ATOM 1040 CG TYR A 69 2.148 -0.234 4.319 1.00 0.00 C ATOM 1041 CD1 TYR A 69 0.941 0.009 4.942 1.00 0.00 C ATOM 1042 CD2 TYR A 69 2.759 -1.464 4.454 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.318 -1.022 5.732 1.00 0.00 C ATOM 1044 CE2 TYR A 69 2.137 -2.495 5.244 1.00 0.00 C ATOM 1045 CZ TYR A 69 0.947 -2.223 5.844 1.00 0.00 C ATOM 1046 OH TYR A 69 0.359 -3.196 6.590 1.00 0.00 O ATOM 0 H TYR A 69 4.036 3.340 3.313 1.00 0.00 H new ATOM 0 HA TYR A 69 1.233 2.384 3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.651 0.642 2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.886 0.836 3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.463 0.972 4.837 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.704 -1.654 3.967 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.627 -0.845 6.224 1.00 0.00 H new ATOM 0 HE2 TYR A 69 2.605 -3.462 5.357 1.00 0.00 H new ATOM 0 HH TYR A 69 -0.615 -3.089 6.559 1.00 0.00 H new ATOM 1056 N GLN A 70 1.371 2.872 5.921 1.00 0.00 N ATOM 1057 CA GLN A 70 1.400 3.177 7.341 1.00 0.00 C ATOM 1058 C GLN A 70 2.269 4.408 7.603 1.00 0.00 C ATOM 1059 O GLN A 70 2.665 4.663 8.739 1.00 0.00 O ATOM 1060 CB GLN A 70 1.893 1.975 8.150 1.00 0.00 C ATOM 1061 CG GLN A 70 0.726 1.081 8.571 1.00 0.00 C ATOM 1062 CD GLN A 70 0.712 0.875 10.087 1.00 0.00 C ATOM 1063 OE1 GLN A 70 1.719 0.999 10.766 1.00 0.00 O ATOM 1064 NE2 GLN A 70 -0.481 0.553 10.579 1.00 0.00 N ATOM 0 H GLN A 70 0.446 2.915 5.494 1.00 0.00 H new ATOM 0 HA GLN A 70 0.383 3.399 7.665 1.00 0.00 H new ATOM 0 HB2 GLN A 70 2.601 1.398 7.556 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.427 2.322 9.034 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -0.214 1.531 8.253 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.803 0.116 8.070 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -1.283 0.465 9.955 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -0.594 0.394 11.580 1.00 0.00 H new ATOM 1073 N GLY A 71 2.541 5.139 6.532 1.00 0.00 N ATOM 1074 CA GLY A 71 3.356 6.338 6.631 1.00 0.00 C ATOM 1075 C GLY A 71 4.725 6.125 5.983 1.00 0.00 C ATOM 1076 O GLY A 71 5.293 7.051 5.405 1.00 0.00 O ATOM 0 H GLY A 71 2.211 4.924 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.846 7.170 6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.484 6.610 7.679 1.00 0.00 H new ATOM 1080 N ARG A 72 5.216 4.900 6.099 1.00 0.00 N ATOM 1081 CA ARG A 72 6.508 4.554 5.531 1.00 0.00 C ATOM 1082 C ARG A 72 6.375 4.298 4.029 1.00 0.00 C ATOM 1083 O ARG A 72 5.275 4.349 3.481 1.00 0.00 O ATOM 1084 CB ARG A 72 7.090 3.309 6.204 1.00 0.00 C ATOM 1085 CG ARG A 72 7.588 3.631 7.614 1.00 0.00 C ATOM 1086 CD ARG A 72 7.413 2.429 8.546 1.00 0.00 C ATOM 1087 NE ARG A 72 8.715 2.055 9.140 1.00 0.00 N ATOM 1088 CZ ARG A 72 9.342 2.769 10.085 1.00 0.00 C ATOM 1089 NH1 ARG A 72 8.790 3.898 10.549 1.00 0.00 N ATOM 1090 NH2 ARG A 72 10.522 2.353 10.567 1.00 0.00 N ATOM 0 H ARG A 72 4.742 4.134 6.578 1.00 0.00 H new ATOM 0 HA ARG A 72 7.181 5.394 5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 72 6.331 2.528 6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.912 2.918 5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.639 3.916 7.576 1.00 0.00 H new ATOM 0 HG3 ARG A 72 7.040 4.486 8.011 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.700 2.671 9.335 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.001 1.586 7.992 1.00 0.00 H new ATOM 0 HE ARG A 72 9.164 1.200 8.810 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.892 4.215 10.183 1.00 0.00 H new ATOM 0 HH12 ARG A 72 9.268 4.441 11.268 1.00 0.00 H new ATOM 0 HH21 ARG A 72 10.942 1.493 10.214 1.00 0.00 H new ATOM 0 HH22 ARG A 72 10.999 2.896 11.286 1.00 0.00 H new ATOM 1104 N PHE A 73 7.513 4.029 3.404 1.00 0.00 N ATOM 1105 CA PHE A 73 7.538 3.765 1.976 1.00 0.00 C ATOM 1106 C PHE A 73 8.015 2.339 1.690 1.00 0.00 C ATOM 1107 O PHE A 73 8.992 1.878 2.277 1.00 0.00 O ATOM 1108 CB PHE A 73 8.526 4.755 1.355 1.00 0.00 C ATOM 1109 CG PHE A 73 8.145 6.223 1.557 1.00 0.00 C ATOM 1110 CD1 PHE A 73 8.306 6.806 2.775 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.645 6.945 0.518 1.00 0.00 C ATOM 1112 CE1 PHE A 73 7.952 8.168 2.963 1.00 0.00 C ATOM 1113 CE2 PHE A 73 7.292 8.307 0.706 1.00 0.00 C ATOM 1114 CZ PHE A 73 7.453 8.890 1.924 1.00 0.00 C ATOM 0 H PHE A 73 8.424 3.988 3.861 1.00 0.00 H new ATOM 0 HA PHE A 73 6.537 3.875 1.560 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.514 4.584 1.784 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.603 4.554 0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 73 8.703 6.233 3.600 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.517 6.482 -0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 73 8.079 8.631 3.931 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.895 8.881 -0.119 1.00 0.00 H new ATOM 0 HZ PHE A 73 7.185 9.926 2.066 1.00 0.00 H new ATOM 1124 N LEU A 74 7.303 1.681 0.787 1.00 0.00 N ATOM 1125 CA LEU A 74 7.641 0.318 0.416 1.00 0.00 C ATOM 1126 C LEU A 74 8.573 0.341 -0.797 1.00 0.00 C ATOM 1127 O LEU A 74 8.454 1.209 -1.660 1.00 0.00 O ATOM 1128 CB LEU A 74 6.372 -0.509 0.200 1.00 0.00 C ATOM 1129 CG LEU A 74 5.487 -0.713 1.432 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.286 -1.602 1.103 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.300 -1.258 2.608 1.00 0.00 C ATOM 0 H LEU A 74 6.493 2.067 0.301 1.00 0.00 H new ATOM 0 HA LEU A 74 8.181 -0.174 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.776 -0.028 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.661 -1.488 -0.182 1.00 0.00 H new ATOM 0 HG LEU A 74 5.095 0.258 1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.674 -1.731 1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.691 -1.134 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.637 -2.575 0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.647 -1.394 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.741 -2.216 2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.092 -0.553 2.860 1.00 0.00 H new ATOM 1143 N HIS A 75 9.481 -0.625 -0.824 1.00 0.00 N ATOM 1144 CA HIS A 75 10.433 -0.726 -1.917 1.00 0.00 C ATOM 1145 C HIS A 75 9.710 -1.179 -3.187 1.00 0.00 C ATOM 1146 O HIS A 75 8.615 -1.734 -3.118 1.00 0.00 O ATOM 1147 CB HIS A 75 11.598 -1.644 -1.539 1.00 0.00 C ATOM 1148 CG HIS A 75 12.954 -1.106 -1.928 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.629 -1.523 -3.062 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.754 -0.181 -1.323 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.781 -0.873 -3.126 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.857 -0.042 -2.047 1.00 0.00 N ATOM 0 H HIS A 75 9.577 -1.344 -0.107 1.00 0.00 H new ATOM 0 HA HIS A 75 10.868 0.253 -2.117 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.580 -1.812 -0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.453 -2.614 -2.015 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.528 0.348 -0.409 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.529 -0.982 -3.897 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.634 0.583 -1.832 1.00 0.00 H new ATOM 1160 N GLY A 76 10.353 -0.924 -4.317 1.00 0.00 N ATOM 1161 CA GLY A 76 9.785 -1.298 -5.601 1.00 0.00 C ATOM 1162 C GLY A 76 9.931 -2.800 -5.849 1.00 0.00 C ATOM 1163 O GLY A 76 9.165 -3.384 -6.614 1.00 0.00 O ATOM 0 H GLY A 76 11.261 -0.463 -4.370 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.731 -1.022 -5.631 1.00 0.00 H new ATOM 0 HA3 GLY A 76 10.282 -0.744 -6.398 1.00 0.00 H new ATOM 1167 N ASN A 77 10.919 -3.383 -5.186 1.00 0.00 N ATOM 1168 CA ASN A 77 11.175 -4.807 -5.325 1.00 0.00 C ATOM 1169 C ASN A 77 10.319 -5.575 -4.316 1.00 0.00 C ATOM 1170 O ASN A 77 10.108 -6.778 -4.464 1.00 0.00 O ATOM 1171 CB ASN A 77 12.643 -5.132 -5.043 1.00 0.00 C ATOM 1172 CG ASN A 77 13.285 -5.847 -6.234 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.617 -6.392 -7.097 1.00 0.00 O ATOM 1174 ND2 ASN A 77 14.614 -5.816 -6.231 1.00 0.00 N ATOM 0 H ASN A 77 11.552 -2.896 -4.551 1.00 0.00 H new ATOM 0 HA ASN A 77 10.931 -5.096 -6.347 1.00 0.00 H new ATOM 0 HB2 ASN A 77 13.188 -4.213 -4.829 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.716 -5.760 -4.155 1.00 0.00 H new ATOM 0 HD21 ASN A 77 15.136 -6.266 -6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 77 15.111 -5.342 -5.477 1.00 0.00 H new ATOM 1181 N VAL A 78 9.848 -4.849 -3.313 1.00 0.00 N ATOM 1182 CA VAL A 78 9.019 -5.447 -2.280 1.00 0.00 C ATOM 1183 C VAL A 78 7.776 -6.064 -2.924 1.00 0.00 C ATOM 1184 O VAL A 78 7.295 -5.577 -3.946 1.00 0.00 O ATOM 1185 CB VAL A 78 8.684 -4.407 -1.210 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.439 -4.814 -0.419 1.00 0.00 C ATOM 1187 CG2 VAL A 78 9.875 -4.177 -0.277 1.00 0.00 C ATOM 0 H VAL A 78 10.025 -3.852 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 78 9.557 -6.250 -1.776 1.00 0.00 H new ATOM 0 HB VAL A 78 8.467 -3.466 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.223 -4.057 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.590 -4.903 -1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.615 -5.772 0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.610 -3.433 0.474 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.137 -5.113 0.216 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.727 -3.821 -0.856 1.00 0.00 H new ATOM 1197 N THR A 79 7.290 -7.127 -2.299 1.00 0.00 N ATOM 1198 CA THR A 79 6.112 -7.815 -2.798 1.00 0.00 C ATOM 1199 C THR A 79 5.200 -8.221 -1.639 1.00 0.00 C ATOM 1200 O THR A 79 5.677 -8.666 -0.596 1.00 0.00 O ATOM 1201 CB THR A 79 6.580 -9.000 -3.646 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.180 -9.885 -2.704 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.726 -8.628 -4.590 1.00 0.00 C ATOM 0 H THR A 79 7.691 -7.528 -1.451 1.00 0.00 H new ATOM 0 HA THR A 79 5.511 -7.161 -3.430 1.00 0.00 H new ATOM 0 HB THR A 79 5.742 -9.385 -4.227 1.00 0.00 H new ATOM 0 HG1 THR A 79 7.510 -10.682 -3.168 1.00 0.00 H new ATOM 0 HG21 THR A 79 8.020 -9.504 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 79 7.398 -7.839 -5.267 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.577 -8.275 -4.008 1.00 0.00 H new ATOM 1211 N LEU A 80 3.905 -8.052 -1.860 1.00 0.00 N ATOM 1212 CA LEU A 80 2.921 -8.394 -0.847 1.00 0.00 C ATOM 1213 C LEU A 80 3.332 -9.701 -0.165 1.00 0.00 C ATOM 1214 O LEU A 80 3.127 -9.871 1.036 1.00 0.00 O ATOM 1215 CB LEU A 80 1.517 -8.432 -1.453 1.00 0.00 C ATOM 1216 CG LEU A 80 0.871 -7.073 -1.732 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.453 -7.240 -2.481 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.702 -6.271 -0.441 1.00 0.00 C ATOM 0 H LEU A 80 3.514 -7.682 -2.726 1.00 0.00 H new ATOM 0 HA LEU A 80 2.888 -7.626 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.561 -8.990 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.867 -8.990 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 80 1.538 -6.503 -2.379 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.892 -6.260 -2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.273 -7.743 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.139 -7.836 -1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.241 -5.310 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.067 -6.824 0.251 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.678 -6.107 0.016 1.00 0.00 H new ATOM 1230 N GLY A 81 3.905 -10.592 -0.962 1.00 0.00 N ATOM 1231 CA GLY A 81 4.346 -11.879 -0.451 1.00 0.00 C ATOM 1232 C GLY A 81 5.382 -11.701 0.661 1.00 0.00 C ATOM 1233 O GLY A 81 5.273 -12.317 1.720 1.00 0.00 O ATOM 0 H GLY A 81 4.074 -10.448 -1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.490 -12.436 -0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.775 -12.469 -1.261 1.00 0.00 H new ATOM 1237 N ALA A 82 6.364 -10.856 0.381 1.00 0.00 N ATOM 1238 CA ALA A 82 7.419 -10.590 1.344 1.00 0.00 C ATOM 1239 C ALA A 82 6.836 -9.823 2.533 1.00 0.00 C ATOM 1240 O ALA A 82 7.407 -9.833 3.623 1.00 0.00 O ATOM 1241 CB ALA A 82 8.555 -9.828 0.659 1.00 0.00 C ATOM 0 H ALA A 82 6.451 -10.347 -0.499 1.00 0.00 H new ATOM 0 HA ALA A 82 7.835 -11.522 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.347 -9.628 1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 82 8.953 -10.427 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.176 -8.885 0.267 1.00 0.00 H new ATOM 1247 N LEU A 83 5.707 -9.176 2.284 1.00 0.00 N ATOM 1248 CA LEU A 83 5.041 -8.406 3.320 1.00 0.00 C ATOM 1249 C LEU A 83 4.175 -9.340 4.167 1.00 0.00 C ATOM 1250 O LEU A 83 3.510 -8.898 5.103 1.00 0.00 O ATOM 1251 CB LEU A 83 4.266 -7.238 2.705 1.00 0.00 C ATOM 1252 CG LEU A 83 5.098 -6.219 1.925 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.205 -5.141 1.306 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.196 -5.618 2.805 1.00 0.00 C ATOM 0 H LEU A 83 5.236 -9.169 1.379 1.00 0.00 H new ATOM 0 HA LEU A 83 5.773 -7.955 3.990 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.505 -7.644 2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.742 -6.714 3.505 1.00 0.00 H new ATOM 0 HG LEU A 83 5.592 -6.739 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 83 4.821 -4.429 0.757 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.493 -5.606 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.664 -4.619 2.095 1.00 0.00 H new ATOM 0 HD21 LEU A 83 6.773 -4.897 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 83 5.743 -5.117 3.661 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.856 -6.411 3.156 1.00 0.00 H new ATOM 1266 N LYS A 84 4.211 -10.615 3.809 1.00 0.00 N ATOM 1267 CA LYS A 84 3.438 -11.616 4.525 1.00 0.00 C ATOM 1268 C LYS A 84 2.149 -10.979 5.049 1.00 0.00 C ATOM 1269 O LYS A 84 1.773 -11.188 6.201 1.00 0.00 O ATOM 1270 CB LYS A 84 4.288 -12.271 5.615 1.00 0.00 C ATOM 1271 CG LYS A 84 4.960 -11.215 6.495 1.00 0.00 C ATOM 1272 CD LYS A 84 3.974 -10.645 7.517 1.00 0.00 C ATOM 1273 CE LYS A 84 4.714 -10.018 8.701 1.00 0.00 C ATOM 1274 NZ LYS A 84 3.760 -9.642 9.768 1.00 0.00 N ATOM 0 H LYS A 84 4.763 -10.978 3.032 1.00 0.00 H new ATOM 0 HA LYS A 84 3.145 -12.424 3.854 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.662 -12.917 6.230 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.047 -12.905 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.812 -11.656 7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.349 -10.410 5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.343 -9.896 7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.315 -11.437 7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.448 -10.722 9.093 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.263 -9.137 8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.278 -9.218 10.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.075 -8.954 9.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.255 -10.490 10.096 1.00 0.00 H new ATOM 1288 N LEU A 85 1.507 -10.216 4.177 1.00 0.00 N ATOM 1289 CA LEU A 85 0.268 -9.548 4.537 1.00 0.00 C ATOM 1290 C LEU A 85 -0.850 -10.585 4.658 1.00 0.00 C ATOM 1291 O LEU A 85 -0.830 -11.607 3.974 1.00 0.00 O ATOM 1292 CB LEU A 85 -0.042 -8.423 3.547 1.00 0.00 C ATOM 1293 CG LEU A 85 -0.097 -7.010 4.132 1.00 0.00 C ATOM 1294 CD1 LEU A 85 1.013 -6.801 5.165 1.00 0.00 C ATOM 1295 CD2 LEU A 85 -0.055 -5.956 3.024 1.00 0.00 C ATOM 0 H LEU A 85 1.822 -10.045 3.222 1.00 0.00 H new ATOM 0 HA LEU A 85 0.364 -9.067 5.511 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.713 -8.440 2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.000 -8.636 3.074 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.048 -6.892 4.652 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.952 -5.789 5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.895 -7.520 5.976 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.984 -6.945 4.690 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.095 -4.961 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.869 -6.063 2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.908 -6.092 2.360 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.824 -10.279 5.557 1.00 0.00 N ATOM 1308 CA PRO A 86 -2.948 -11.173 5.777 1.00 0.00 C ATOM 1309 C PRO A 86 -3.944 -11.096 4.618 1.00 0.00 C ATOM 1310 O PRO A 86 -4.296 -10.007 4.169 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.545 -10.736 7.104 1.00 0.00 C ATOM 1312 CG PRO A 86 -3.027 -9.328 7.351 1.00 0.00 C ATOM 1313 CD PRO A 86 -1.880 -9.078 6.385 1.00 0.00 C ATOM 0 HA PRO A 86 -2.651 -12.221 5.816 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.634 -10.750 7.066 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.245 -11.409 7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.821 -8.597 7.199 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.689 -9.221 8.382 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.058 -8.188 5.781 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -0.942 -8.920 6.917 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.371 -12.267 4.168 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.321 -12.346 3.071 1.00 0.00 C ATOM 1323 C PHE A 87 -6.723 -11.941 3.529 1.00 0.00 C ATOM 1324 O PHE A 87 -6.976 -11.813 4.726 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.349 -13.804 2.608 1.00 0.00 C ATOM 1326 CG PHE A 87 -4.048 -14.275 1.955 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.384 -13.458 1.094 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.555 -15.511 2.236 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -2.176 -13.895 0.489 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.347 -15.948 1.631 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.684 -15.131 0.770 1.00 0.00 C ATOM 0 H PHE A 87 -4.077 -13.169 4.543 1.00 0.00 H new ATOM 0 HA PHE A 87 -5.021 -11.670 2.270 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.565 -14.442 3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -6.167 -13.934 1.899 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.776 -12.477 0.870 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.082 -16.160 2.919 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.648 -13.246 -0.194 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -1.955 -16.929 1.855 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.766 -15.464 0.309 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.598 -11.751 2.552 1.00 0.00 N ATOM 1342 CA GLY A 88 -8.969 -11.364 2.840 1.00 0.00 C ATOM 1343 C GLY A 88 -9.013 -10.213 3.848 1.00 0.00 C ATOM 1344 O GLY A 88 -9.781 -10.254 4.808 1.00 0.00 O ATOM 0 H GLY A 88 -7.384 -11.858 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.467 -11.064 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.517 -12.219 3.235 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.179 -9.215 3.596 1.00 0.00 N ATOM 1349 CA LYS A 89 -8.113 -8.056 4.469 1.00 0.00 C ATOM 1350 C LYS A 89 -7.987 -6.790 3.620 1.00 0.00 C ATOM 1351 O LYS A 89 -7.923 -6.864 2.394 1.00 0.00 O ATOM 1352 CB LYS A 89 -6.992 -8.222 5.497 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.446 -9.094 6.669 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.581 -8.267 7.948 1.00 0.00 C ATOM 1355 CE LYS A 89 -7.789 -9.170 9.166 1.00 0.00 C ATOM 1356 NZ LYS A 89 -8.390 -8.405 10.282 1.00 0.00 N ATOM 0 H LYS A 89 -7.543 -9.185 2.799 1.00 0.00 H new ATOM 0 HA LYS A 89 -9.032 -7.962 5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.121 -8.672 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.684 -7.243 5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.402 -9.560 6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.729 -9.900 6.827 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -6.686 -7.660 8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.421 -7.579 7.853 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.436 -10.006 8.900 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -6.835 -9.593 9.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -8.524 -9.033 11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -7.758 -7.622 10.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -9.310 -8.022 9.985 1.00 0.00 H new ATOM 1370 N THR A 90 -7.954 -5.656 4.306 1.00 0.00 N ATOM 1371 CA THR A 90 -7.837 -4.376 3.630 1.00 0.00 C ATOM 1372 C THR A 90 -6.686 -3.562 4.225 1.00 0.00 C ATOM 1373 O THR A 90 -6.662 -3.300 5.427 1.00 0.00 O ATOM 1374 CB THR A 90 -9.190 -3.668 3.719 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.065 -4.496 2.957 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.202 -2.331 2.975 1.00 0.00 C ATOM 0 H THR A 90 -8.006 -5.598 5.323 1.00 0.00 H new ATOM 0 HA THR A 90 -7.591 -4.507 2.576 1.00 0.00 H new ATOM 0 HB THR A 90 -9.445 -3.503 4.766 1.00 0.00 H new ATOM 0 HG1 THR A 90 -10.966 -4.112 2.962 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.185 -1.871 3.070 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.449 -1.670 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 90 -8.980 -2.499 1.921 1.00 0.00 H new ATOM 1384 N THR A 91 -5.759 -3.185 3.357 1.00 0.00 N ATOM 1385 CA THR A 91 -4.608 -2.407 3.782 1.00 0.00 C ATOM 1386 C THR A 91 -4.739 -0.958 3.308 1.00 0.00 C ATOM 1387 O THR A 91 -5.335 -0.694 2.265 1.00 0.00 O ATOM 1388 CB THR A 91 -3.348 -3.103 3.263 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.189 -4.223 4.129 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.083 -2.273 3.491 1.00 0.00 C ATOM 0 H THR A 91 -5.782 -3.404 2.361 1.00 0.00 H new ATOM 0 HA THR A 91 -4.545 -2.357 4.869 1.00 0.00 H new ATOM 0 HB THR A 91 -3.460 -3.308 2.198 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.395 -4.732 3.863 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.219 -2.813 3.104 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.176 -1.318 2.973 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.952 -2.095 4.558 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.173 -0.057 4.098 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.220 1.358 3.773 1.00 0.00 C ATOM 1400 C VAL A 92 -2.832 1.820 3.324 1.00 0.00 C ATOM 1401 O VAL A 92 -1.850 1.632 4.040 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.758 2.152 4.965 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.596 3.657 4.740 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.218 1.794 5.249 1.00 0.00 C ATOM 0 H VAL A 92 -3.680 -0.280 4.962 1.00 0.00 H new ATOM 0 HA VAL A 92 -4.906 1.537 2.945 1.00 0.00 H new ATOM 0 HB VAL A 92 -4.170 1.879 5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -4.986 4.198 5.602 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.540 3.894 4.611 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.146 3.953 3.847 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.575 2.373 6.101 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.826 2.024 4.374 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.294 0.730 5.475 1.00 0.00 H new ATOM 1414 N MET A 93 -2.796 2.416 2.142 1.00 0.00 N ATOM 1415 CA MET A 93 -1.544 2.906 1.589 1.00 0.00 C ATOM 1416 C MET A 93 -1.762 4.201 0.804 1.00 0.00 C ATOM 1417 O MET A 93 -2.835 4.419 0.242 1.00 0.00 O ATOM 1418 CB MET A 93 -0.943 1.845 0.666 1.00 0.00 C ATOM 1419 CG MET A 93 -0.130 0.822 1.464 1.00 0.00 C ATOM 1420 SD MET A 93 0.292 -0.566 0.424 1.00 0.00 S ATOM 1421 CE MET A 93 0.746 -1.760 1.671 1.00 0.00 C ATOM 0 H MET A 93 -3.613 2.571 1.551 1.00 0.00 H new ATOM 0 HA MET A 93 -0.861 3.112 2.413 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.740 1.337 0.122 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.304 2.323 -0.077 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.777 1.287 1.850 1.00 0.00 H new ATOM 0 HG3 MET A 93 -0.704 0.481 2.325 1.00 0.00 H new ATOM 0 HE1 MET A 93 0.398 -2.749 1.372 1.00 0.00 H new ATOM 0 HE2 MET A 93 1.830 -1.776 1.782 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.288 -1.486 2.621 1.00 0.00 H new ATOM 1431 N HIS A 94 -0.726 5.028 0.789 1.00 0.00 N ATOM 1432 CA HIS A 94 -0.791 6.296 0.082 1.00 0.00 C ATOM 1433 C HIS A 94 0.118 6.244 -1.148 1.00 0.00 C ATOM 1434 O HIS A 94 1.090 5.490 -1.175 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.455 7.458 1.018 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.572 7.825 1.967 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.300 6.880 2.668 1.00 0.00 N ATOM 1438 CD2 HIS A 94 -2.076 9.041 2.322 1.00 0.00 C ATOM 1439 CE1 HIS A 94 -3.200 7.511 3.409 1.00 0.00 C ATOM 1440 NE2 HIS A 94 -3.059 8.850 3.192 1.00 0.00 N ATOM 0 H HIS A 94 0.163 4.844 1.255 1.00 0.00 H new ATOM 0 HA HIS A 94 -1.809 6.470 -0.267 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.431 7.199 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.199 8.332 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -1.733 9.998 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -3.918 7.047 4.068 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -3.618 9.584 3.627 1.00 0.00 H new