USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=8 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= -4.33! C(o=-4.3!,f=-4.7!) USER MOD Set 1.2: A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.314 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 38 SER OG : rot 180:sc= -0.149 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= -0.617 K(o=-0.62,f=-0.11) USER MOD Single : A 69 TYR OH : rot 30:sc= -0.0796 USER MOD Single : A 70 GLN : amide:sc= -0.306 K(o=-0.31,f=-1.9!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 77 ASN : amide:sc= -0.029 X(o=-0.029,f=-0.18) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 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 -170:sc= 0 USER MOD Single : A 93 MET CE :methyl 153:sc= -4.58 (180deg=-6.41!) USER MOD Single : A 94 HIS : no HD1:sc= 0 X(o=0,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.836 -9.663 -0.559 1.00 0.00 N ATOM 123 CA VAL A 12 -12.453 -9.990 -0.858 1.00 0.00 C ATOM 124 C VAL A 12 -12.185 -11.449 -0.485 1.00 0.00 C ATOM 125 O VAL A 12 -12.600 -11.908 0.578 1.00 0.00 O ATOM 126 CB VAL A 12 -11.517 -9.010 -0.147 1.00 0.00 C ATOM 127 CG1 VAL A 12 -10.054 -9.418 -0.329 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.752 -7.578 -0.632 1.00 0.00 C ATOM 0 HA VAL A 12 -12.260 -9.887 -1.926 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.743 -9.044 0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.411 -8.705 0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.899 -10.413 0.088 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.808 -9.427 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.074 -6.902 -0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.567 -7.522 -1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.783 -7.289 -0.426 1.00 0.00 H new ATOM 138 N PRO A 13 -11.475 -12.157 -1.404 1.00 0.00 N ATOM 139 CA PRO A 13 -11.147 -13.555 -1.181 1.00 0.00 C ATOM 140 C PRO A 13 -10.024 -13.698 -0.152 1.00 0.00 C ATOM 141 O PRO A 13 -9.586 -12.710 0.435 1.00 0.00 O ATOM 142 CB PRO A 13 -10.769 -14.093 -2.552 1.00 0.00 C ATOM 143 CG PRO A 13 -10.450 -12.876 -3.404 1.00 0.00 C ATOM 144 CD PRO A 13 -10.967 -11.647 -2.674 1.00 0.00 C ATOM 0 HA PRO A 13 -11.979 -14.121 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.909 -14.760 -2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.587 -14.669 -2.985 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.376 -12.797 -3.570 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.919 -12.963 -4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.174 -10.916 -2.518 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.752 -11.149 -3.243 1.00 0.00 H new ATOM 152 N ALA A 14 -9.590 -14.936 0.035 1.00 0.00 N ATOM 153 CA ALA A 14 -8.527 -15.221 0.983 1.00 0.00 C ATOM 154 C ALA A 14 -7.238 -15.530 0.219 1.00 0.00 C ATOM 155 O ALA A 14 -6.219 -15.864 0.822 1.00 0.00 O ATOM 156 CB ALA A 14 -8.952 -16.371 1.898 1.00 0.00 C ATOM 0 H ALA A 14 -9.956 -15.753 -0.454 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.336 -14.355 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.154 -16.584 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.855 -16.090 2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.150 -17.259 1.298 1.00 0.00 H new ATOM 162 N ASP A 15 -7.324 -15.408 -1.097 1.00 0.00 N ATOM 163 CA ASP A 15 -6.177 -15.670 -1.950 1.00 0.00 C ATOM 164 C ASP A 15 -5.587 -14.341 -2.427 1.00 0.00 C ATOM 165 O ASP A 15 -4.406 -14.267 -2.762 1.00 0.00 O ATOM 166 CB ASP A 15 -6.582 -16.478 -3.185 1.00 0.00 C ATOM 167 CG ASP A 15 -5.643 -17.633 -3.538 1.00 0.00 C ATOM 168 OD1 ASP A 15 -5.366 -18.439 -2.623 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.225 -17.685 -4.714 1.00 0.00 O ATOM 0 H ASP A 15 -8.171 -15.131 -1.594 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.449 -16.237 -1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.583 -16.879 -3.026 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.641 -15.803 -4.039 1.00 0.00 H new ATOM 174 N MET A 16 -6.437 -13.325 -2.443 1.00 0.00 N ATOM 175 CA MET A 16 -6.015 -12.003 -2.874 1.00 0.00 C ATOM 176 C MET A 16 -5.879 -11.055 -1.680 1.00 0.00 C ATOM 177 O MET A 16 -6.398 -11.333 -0.600 1.00 0.00 O ATOM 178 CB MET A 16 -7.037 -11.437 -3.862 1.00 0.00 C ATOM 179 CG MET A 16 -7.153 -12.327 -5.100 1.00 0.00 C ATOM 180 SD MET A 16 -7.440 -11.324 -6.549 1.00 0.00 S ATOM 181 CE MET A 16 -5.766 -10.824 -6.915 1.00 0.00 C ATOM 0 H MET A 16 -7.416 -13.391 -2.164 1.00 0.00 H new ATOM 0 HA MET A 16 -5.042 -12.092 -3.356 1.00 0.00 H new ATOM 0 HB2 MET A 16 -8.010 -11.354 -3.377 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.742 -10.431 -4.159 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.240 -12.910 -5.226 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.970 -13.038 -4.972 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.762 -10.187 -7.799 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.358 -10.273 -6.068 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.155 -11.707 -7.101 1.00 0.00 H new ATOM 191 N ILE A 17 -5.178 -9.956 -1.915 1.00 0.00 N ATOM 192 CA ILE A 17 -4.967 -8.965 -0.873 1.00 0.00 C ATOM 193 C ILE A 17 -5.563 -7.628 -1.318 1.00 0.00 C ATOM 194 O ILE A 17 -5.120 -7.046 -2.307 1.00 0.00 O ATOM 195 CB ILE A 17 -3.484 -8.885 -0.503 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.933 -10.267 -0.144 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.254 -7.868 0.616 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.473 -10.404 -0.578 1.00 0.00 C ATOM 0 H ILE A 17 -4.749 -9.730 -2.812 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.485 -9.256 0.041 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.932 -8.535 -1.375 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.013 -10.426 0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.533 -11.038 -0.626 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.192 -7.830 0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.586 -6.883 0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.819 -8.165 1.499 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.106 -11.395 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.400 -10.268 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.871 -9.647 -0.075 1.00 0.00 H new ATOM 210 N ASN A 18 -6.558 -7.181 -0.566 1.00 0.00 N ATOM 211 CA ASN A 18 -7.219 -5.923 -0.871 1.00 0.00 C ATOM 212 C ASN A 18 -6.348 -4.763 -0.384 1.00 0.00 C ATOM 213 O ASN A 18 -5.906 -4.754 0.764 1.00 0.00 O ATOM 214 CB ASN A 18 -8.573 -5.828 -0.165 1.00 0.00 C ATOM 215 CG ASN A 18 -9.672 -5.404 -1.141 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.836 -5.964 -2.213 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.413 -4.386 -0.713 1.00 0.00 N ATOM 0 H ASN A 18 -6.922 -7.667 0.253 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.370 -5.874 -1.949 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.826 -6.792 0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.511 -5.110 0.653 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.172 -4.029 -1.293 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.222 -3.963 0.195 1.00 0.00 H new ATOM 224 N LEU A 19 -6.129 -3.813 -1.280 1.00 0.00 N ATOM 225 CA LEU A 19 -5.319 -2.651 -0.956 1.00 0.00 C ATOM 226 C LEU A 19 -6.166 -1.386 -1.110 1.00 0.00 C ATOM 227 O LEU A 19 -7.017 -1.309 -1.994 1.00 0.00 O ATOM 228 CB LEU A 19 -4.038 -2.640 -1.793 1.00 0.00 C ATOM 229 CG LEU A 19 -2.855 -3.421 -1.218 1.00 0.00 C ATOM 230 CD1 LEU A 19 -2.002 -2.533 -0.308 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.329 -4.687 -0.503 1.00 0.00 C ATOM 0 H LEU A 19 -6.498 -3.824 -2.231 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.992 -2.692 0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.269 -3.042 -2.779 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.729 -1.604 -1.935 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.220 -3.738 -2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.168 -3.112 0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.618 -1.688 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.612 -2.165 0.517 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.468 -5.223 -0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.998 -4.415 0.314 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.859 -5.326 -1.209 1.00 0.00 H new ATOM 243 N ARG A 20 -5.902 -0.425 -0.236 1.00 0.00 N ATOM 244 CA ARG A 20 -6.629 0.832 -0.264 1.00 0.00 C ATOM 245 C ARG A 20 -5.724 1.957 -0.771 1.00 0.00 C ATOM 246 O ARG A 20 -4.822 2.401 -0.061 1.00 0.00 O ATOM 247 CB ARG A 20 -7.153 1.196 1.126 1.00 0.00 C ATOM 248 CG ARG A 20 -8.619 1.631 1.063 1.00 0.00 C ATOM 249 CD ARG A 20 -9.184 1.860 2.466 1.00 0.00 C ATOM 250 NE ARG A 20 -10.487 1.172 2.605 1.00 0.00 N ATOM 251 CZ ARG A 20 -11.208 1.149 3.735 1.00 0.00 C ATOM 252 NH1 ARG A 20 -10.756 1.775 4.830 1.00 0.00 N ATOM 253 NH2 ARG A 20 -12.380 0.501 3.769 1.00 0.00 N ATOM 0 H ARG A 20 -5.195 -0.492 0.496 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.476 0.710 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.053 0.339 1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.549 2.000 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.705 2.547 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.206 0.869 0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.485 1.487 3.214 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.306 2.928 2.648 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.860 0.685 1.790 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.864 2.269 4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.304 1.758 5.690 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.724 0.025 2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.928 0.484 4.629 1.00 0.00 H new ATOM 267 N LEU A 21 -5.996 2.386 -1.994 1.00 0.00 N ATOM 268 CA LEU A 21 -5.217 3.451 -2.604 1.00 0.00 C ATOM 269 C LEU A 21 -5.837 4.802 -2.241 1.00 0.00 C ATOM 270 O LEU A 21 -7.057 4.955 -2.261 1.00 0.00 O ATOM 271 CB LEU A 21 -5.083 3.221 -4.111 1.00 0.00 C ATOM 272 CG LEU A 21 -4.214 2.035 -4.533 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.753 2.458 -4.703 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.362 0.870 -3.553 1.00 0.00 C ATOM 0 H LEU A 21 -6.745 2.016 -2.580 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.200 3.451 -2.213 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.081 3.081 -4.527 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.673 4.125 -4.562 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.563 1.685 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.157 1.596 -5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.685 3.231 -5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.375 2.849 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.734 0.040 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.055 1.191 -2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.403 0.548 -3.526 1.00 0.00 H new ATOM 286 N ILE A 22 -4.967 5.748 -1.919 1.00 0.00 N ATOM 287 CA ILE A 22 -5.414 7.081 -1.552 1.00 0.00 C ATOM 288 C ILE A 22 -4.485 8.118 -2.187 1.00 0.00 C ATOM 289 O ILE A 22 -3.267 7.945 -2.192 1.00 0.00 O ATOM 290 CB ILE A 22 -5.530 7.208 -0.032 1.00 0.00 C ATOM 291 CG1 ILE A 22 -6.299 6.025 0.560 1.00 0.00 C ATOM 292 CG2 ILE A 22 -6.151 8.550 0.361 1.00 0.00 C ATOM 293 CD1 ILE A 22 -6.384 6.134 2.084 1.00 0.00 C ATOM 0 H ILE A 22 -3.955 5.618 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.415 7.268 -1.941 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.525 7.183 0.390 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.303 5.991 0.138 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.806 5.092 0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.222 8.614 1.447 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.527 9.363 -0.010 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.148 8.631 -0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.935 5.281 2.480 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.379 6.143 2.505 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.899 7.056 2.355 1.00 0.00 H new ATOM 416 N GLU A 30 -10.723 0.469 -3.847 1.00 0.00 N ATOM 417 CA GLU A 30 -10.366 -0.888 -3.470 1.00 0.00 C ATOM 418 C GLU A 30 -9.744 -1.623 -4.659 1.00 0.00 C ATOM 419 O GLU A 30 -10.303 -1.623 -5.755 1.00 0.00 O ATOM 420 CB GLU A 30 -11.581 -1.646 -2.932 1.00 0.00 C ATOM 421 CG GLU A 30 -12.162 -0.947 -1.702 1.00 0.00 C ATOM 422 CD GLU A 30 -12.620 -1.966 -0.657 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.200 -2.990 -1.080 1.00 0.00 O ATOM 424 OE2 GLU A 30 -12.381 -1.699 0.540 1.00 0.00 O ATOM 0 HA GLU A 30 -9.627 -0.839 -2.671 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -12.343 -1.717 -3.708 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -11.293 -2.665 -2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.412 -0.286 -1.267 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -13.004 -0.322 -1.999 1.00 0.00 H new ATOM 431 N PHE A 31 -8.595 -2.231 -4.403 1.00 0.00 N ATOM 432 CA PHE A 31 -7.891 -2.968 -5.439 1.00 0.00 C ATOM 433 C PHE A 31 -7.598 -4.401 -4.989 1.00 0.00 C ATOM 434 O PHE A 31 -7.801 -4.744 -3.826 1.00 0.00 O ATOM 435 CB PHE A 31 -6.567 -2.242 -5.683 1.00 0.00 C ATOM 436 CG PHE A 31 -6.719 -0.884 -6.372 1.00 0.00 C ATOM 437 CD1 PHE A 31 -7.271 0.161 -5.699 1.00 0.00 C ATOM 438 CD2 PHE A 31 -6.304 -0.722 -7.656 1.00 0.00 C ATOM 439 CE1 PHE A 31 -7.413 1.422 -6.338 1.00 0.00 C ATOM 440 CE2 PHE A 31 -6.446 0.538 -8.295 1.00 0.00 C ATOM 441 CZ PHE A 31 -6.997 1.583 -7.622 1.00 0.00 C ATOM 0 H PHE A 31 -8.134 -2.228 -3.493 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.501 -3.016 -6.341 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.062 -2.099 -4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.923 -2.877 -6.292 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -7.601 0.032 -4.679 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.866 -1.552 -8.191 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.851 2.252 -5.804 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.116 0.666 -9.315 1.00 0.00 H new ATOM 0 HZ PHE A 31 -7.104 2.542 -8.108 1.00 0.00 H new ATOM 451 N LEU A 32 -7.124 -5.199 -5.935 1.00 0.00 N ATOM 452 CA LEU A 32 -6.801 -6.586 -5.651 1.00 0.00 C ATOM 453 C LEU A 32 -5.392 -6.892 -6.163 1.00 0.00 C ATOM 454 O LEU A 32 -5.056 -6.566 -7.300 1.00 0.00 O ATOM 455 CB LEU A 32 -7.876 -7.514 -6.219 1.00 0.00 C ATOM 456 CG LEU A 32 -9.197 -7.561 -5.448 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.387 -7.659 -6.404 1.00 0.00 C ATOM 458 CD2 LEU A 32 -9.192 -8.695 -4.421 1.00 0.00 C ATOM 0 H LEU A 32 -6.956 -4.911 -6.899 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.796 -6.763 -4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.087 -7.209 -7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.469 -8.524 -6.265 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.304 -6.627 -4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.313 -7.691 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.398 -6.790 -7.062 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.299 -8.566 -7.002 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.142 -8.706 -3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -9.051 -9.648 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.379 -8.540 -3.712 1.00 0.00 H new ATOM 470 N PHE A 33 -4.605 -7.516 -5.298 1.00 0.00 N ATOM 471 CA PHE A 33 -3.240 -7.870 -5.649 1.00 0.00 C ATOM 472 C PHE A 33 -2.850 -9.219 -5.042 1.00 0.00 C ATOM 473 O PHE A 33 -3.481 -9.683 -4.093 1.00 0.00 O ATOM 474 CB PHE A 33 -2.333 -6.782 -5.069 1.00 0.00 C ATOM 475 CG PHE A 33 -2.642 -5.375 -5.583 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.570 -5.106 -6.914 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.990 -4.393 -4.709 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.857 -3.799 -7.391 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.277 -3.087 -5.186 1.00 0.00 C ATOM 480 CZ PHE A 33 -3.205 -2.817 -6.517 1.00 0.00 C ATOM 0 H PHE A 33 -4.887 -7.785 -4.355 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.142 -7.947 -6.732 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.424 -6.789 -3.983 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.297 -7.024 -5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.295 -5.886 -7.608 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.048 -4.607 -3.652 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.799 -3.585 -8.448 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.553 -2.307 -4.491 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.424 -1.824 -6.880 1.00 0.00 H new ATOM 490 N SER A 34 -1.813 -9.812 -5.615 1.00 0.00 N ATOM 491 CA SER A 34 -1.331 -11.099 -5.143 1.00 0.00 C ATOM 492 C SER A 34 -0.048 -10.912 -4.331 1.00 0.00 C ATOM 493 O SER A 34 0.568 -9.848 -4.373 1.00 0.00 O ATOM 494 CB SER A 34 -1.087 -12.058 -6.309 1.00 0.00 C ATOM 495 OG SER A 34 0.216 -12.633 -6.263 1.00 0.00 O ATOM 0 H SER A 34 -1.293 -9.425 -6.402 1.00 0.00 H new ATOM 0 HA SER A 34 -2.097 -11.537 -4.503 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.834 -12.851 -6.289 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.215 -11.524 -7.251 1.00 0.00 H new ATOM 0 HG SER A 34 0.333 -13.240 -7.023 1.00 0.00 H new ATOM 501 N PRO A 35 0.327 -11.990 -3.592 1.00 0.00 N ATOM 502 CA PRO A 35 1.527 -11.955 -2.773 1.00 0.00 C ATOM 503 C PRO A 35 2.785 -12.065 -3.636 1.00 0.00 C ATOM 504 O PRO A 35 3.899 -11.919 -3.137 1.00 0.00 O ATOM 505 CB PRO A 35 1.371 -13.112 -1.799 1.00 0.00 C ATOM 506 CG PRO A 35 0.323 -14.030 -2.406 1.00 0.00 C ATOM 507 CD PRO A 35 -0.377 -13.267 -3.518 1.00 0.00 C ATOM 0 HA PRO A 35 1.643 -11.013 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.317 -13.636 -1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.057 -12.757 -0.817 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.789 -14.934 -2.798 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.395 -14.344 -1.648 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.321 -13.806 -4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.434 -13.124 -3.295 1.00 0.00 H new ATOM 515 N ASN A 36 2.564 -12.322 -4.917 1.00 0.00 N ATOM 516 CA ASN A 36 3.666 -12.454 -5.855 1.00 0.00 C ATOM 517 C ASN A 36 3.896 -11.114 -6.556 1.00 0.00 C ATOM 518 O ASN A 36 5.004 -10.828 -7.008 1.00 0.00 O ATOM 519 CB ASN A 36 3.355 -13.501 -6.927 1.00 0.00 C ATOM 520 CG ASN A 36 3.069 -14.864 -6.295 1.00 0.00 C ATOM 521 OD1 ASN A 36 3.615 -15.227 -5.266 1.00 0.00 O ATOM 522 ND2 ASN A 36 2.184 -15.597 -6.966 1.00 0.00 N ATOM 0 H ASN A 36 1.638 -12.442 -5.327 1.00 0.00 H new ATOM 0 HA ASN A 36 4.550 -12.762 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.494 -13.181 -7.514 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.197 -13.584 -7.614 1.00 0.00 H new ATOM 0 HD21 ASN A 36 1.925 -16.523 -6.625 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.764 -15.233 -7.821 1.00 0.00 H new ATOM 529 N ASP A 37 2.832 -10.327 -6.624 1.00 0.00 N ATOM 530 CA ASP A 37 2.904 -9.024 -7.263 1.00 0.00 C ATOM 531 C ASP A 37 3.802 -8.104 -6.433 1.00 0.00 C ATOM 532 O ASP A 37 3.840 -8.207 -5.208 1.00 0.00 O ATOM 533 CB ASP A 37 1.520 -8.378 -7.353 1.00 0.00 C ATOM 534 CG ASP A 37 0.644 -8.883 -8.501 1.00 0.00 C ATOM 535 OD1 ASP A 37 1.212 -9.106 -9.592 1.00 0.00 O ATOM 536 OD2 ASP A 37 -0.573 -9.035 -8.262 1.00 0.00 O ATOM 0 H ASP A 37 1.915 -10.567 -6.247 1.00 0.00 H new ATOM 0 HA ASP A 37 3.304 -9.162 -8.268 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.995 -8.548 -6.413 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.645 -7.300 -7.458 1.00 0.00 H new ATOM 541 N SER A 38 4.503 -7.225 -7.135 1.00 0.00 N ATOM 542 CA SER A 38 5.398 -6.287 -6.478 1.00 0.00 C ATOM 543 C SER A 38 4.779 -4.888 -6.475 1.00 0.00 C ATOM 544 O SER A 38 3.816 -4.630 -7.194 1.00 0.00 O ATOM 545 CB SER A 38 6.766 -6.261 -7.163 1.00 0.00 C ATOM 546 OG SER A 38 6.695 -5.710 -8.476 1.00 0.00 O ATOM 0 H SER A 38 4.469 -7.143 -8.151 1.00 0.00 H new ATOM 0 HA SER A 38 5.543 -6.615 -5.449 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.462 -5.676 -6.561 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.164 -7.274 -7.216 1.00 0.00 H new ATOM 0 HG SER A 38 7.588 -5.709 -8.879 1.00 0.00 H new ATOM 552 N ALA A 39 5.358 -4.022 -5.656 1.00 0.00 N ATOM 553 CA ALA A 39 4.875 -2.656 -5.549 1.00 0.00 C ATOM 554 C ALA A 39 4.714 -2.065 -6.951 1.00 0.00 C ATOM 555 O ALA A 39 3.814 -1.262 -7.190 1.00 0.00 O ATOM 556 CB ALA A 39 5.836 -1.841 -4.680 1.00 0.00 C ATOM 0 H ALA A 39 6.157 -4.240 -5.061 1.00 0.00 H new ATOM 0 HA ALA A 39 3.898 -2.631 -5.066 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.474 -0.816 -4.600 1.00 0.00 H new ATOM 0 HB2 ALA A 39 5.893 -2.285 -3.686 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.827 -1.841 -5.135 1.00 0.00 H new ATOM 562 N SER A 40 5.601 -2.485 -7.841 1.00 0.00 N ATOM 563 CA SER A 40 5.569 -2.008 -9.213 1.00 0.00 C ATOM 564 C SER A 40 4.217 -2.338 -9.850 1.00 0.00 C ATOM 565 O SER A 40 3.439 -1.439 -10.164 1.00 0.00 O ATOM 566 CB SER A 40 6.706 -2.617 -10.035 1.00 0.00 C ATOM 567 OG SER A 40 6.539 -2.385 -11.431 1.00 0.00 O ATOM 0 H SER A 40 6.347 -3.151 -7.638 1.00 0.00 H new ATOM 0 HA SER A 40 5.704 -0.926 -9.202 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.656 -2.194 -9.708 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.754 -3.690 -9.849 1.00 0.00 H new ATOM 0 HG SER A 40 7.286 -2.788 -11.921 1.00 0.00 H new ATOM 573 N ASP A 41 3.980 -3.630 -10.021 1.00 0.00 N ATOM 574 CA ASP A 41 2.736 -4.090 -10.615 1.00 0.00 C ATOM 575 C ASP A 41 1.570 -3.296 -10.024 1.00 0.00 C ATOM 576 O ASP A 41 0.650 -2.909 -10.744 1.00 0.00 O ATOM 577 CB ASP A 41 2.499 -5.572 -10.317 1.00 0.00 C ATOM 578 CG ASP A 41 1.265 -6.177 -10.990 1.00 0.00 C ATOM 579 OD1 ASP A 41 1.385 -6.529 -12.184 1.00 0.00 O ATOM 580 OD2 ASP A 41 0.230 -6.275 -10.296 1.00 0.00 O ATOM 0 H ASP A 41 4.628 -4.373 -9.759 1.00 0.00 H new ATOM 0 HA ASP A 41 2.803 -3.945 -11.693 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.378 -6.135 -10.630 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.406 -5.700 -9.239 1.00 0.00 H new ATOM 585 N ILE A 42 1.645 -3.077 -8.720 1.00 0.00 N ATOM 586 CA ILE A 42 0.606 -2.336 -8.024 1.00 0.00 C ATOM 587 C ILE A 42 0.540 -0.914 -8.583 1.00 0.00 C ATOM 588 O ILE A 42 -0.381 -0.577 -9.326 1.00 0.00 O ATOM 589 CB ILE A 42 0.830 -2.393 -6.512 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.801 -3.837 -6.007 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.179 -1.509 -5.775 1.00 0.00 C ATOM 592 CD1 ILE A 42 1.129 -3.903 -4.514 1.00 0.00 C ATOM 0 H ILE A 42 2.409 -3.400 -8.126 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.369 -2.792 -8.196 1.00 0.00 H new ATOM 0 HB ILE A 42 1.823 -1.997 -6.299 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.184 -4.269 -6.186 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.519 -4.436 -6.567 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.002 -1.567 -4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.068 -0.476 -6.106 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.190 -1.853 -5.992 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.101 -4.941 -4.181 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.124 -3.493 -4.342 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.395 -3.323 -3.954 1.00 0.00 H new ATOM 604 N ALA A 43 1.528 -0.116 -8.204 1.00 0.00 N ATOM 605 CA ALA A 43 1.593 1.262 -8.658 1.00 0.00 C ATOM 606 C ALA A 43 1.190 1.329 -10.133 1.00 0.00 C ATOM 607 O ALA A 43 0.362 2.154 -10.517 1.00 0.00 O ATOM 608 CB ALA A 43 2.998 1.815 -8.413 1.00 0.00 C ATOM 0 H ALA A 43 2.290 -0.398 -7.587 1.00 0.00 H new ATOM 0 HA ALA A 43 0.895 1.883 -8.097 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.047 2.849 -8.754 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.225 1.773 -7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.725 1.217 -8.963 1.00 0.00 H new ATOM 614 N LYS A 44 1.794 0.449 -10.919 1.00 0.00 N ATOM 615 CA LYS A 44 1.508 0.398 -12.342 1.00 0.00 C ATOM 616 C LYS A 44 0.022 0.101 -12.549 1.00 0.00 C ATOM 617 O LYS A 44 -0.672 0.842 -13.243 1.00 0.00 O ATOM 618 CB LYS A 44 2.437 -0.598 -13.039 1.00 0.00 C ATOM 619 CG LYS A 44 3.229 0.081 -14.158 1.00 0.00 C ATOM 620 CD LYS A 44 4.473 0.778 -13.604 1.00 0.00 C ATOM 621 CE LYS A 44 5.041 1.774 -14.617 1.00 0.00 C ATOM 622 NZ LYS A 44 6.206 1.192 -15.320 1.00 0.00 N ATOM 0 H LYS A 44 2.480 -0.234 -10.597 1.00 0.00 H new ATOM 0 HA LYS A 44 1.708 1.364 -12.806 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.125 -1.029 -12.312 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.852 -1.420 -13.450 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.524 -0.660 -14.901 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.596 0.808 -14.667 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.221 1.298 -12.680 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.230 0.035 -13.356 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.271 2.045 -15.340 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.337 2.691 -14.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.579 1.881 -16.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.946 0.955 -14.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.913 0.330 -15.823 1.00 0.00 H new ATOM 636 N HIS A 45 -0.424 -0.985 -11.934 1.00 0.00 N ATOM 637 CA HIS A 45 -1.815 -1.389 -12.043 1.00 0.00 C ATOM 638 C HIS A 45 -2.716 -0.156 -11.948 1.00 0.00 C ATOM 639 O HIS A 45 -3.418 0.179 -12.902 1.00 0.00 O ATOM 640 CB HIS A 45 -2.155 -2.453 -10.997 1.00 0.00 C ATOM 641 CG HIS A 45 -3.612 -2.849 -10.975 1.00 0.00 C ATOM 642 ND1 HIS A 45 -4.055 -4.098 -11.374 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.720 -2.150 -10.597 1.00 0.00 C ATOM 644 CE1 HIS A 45 -5.373 -4.137 -11.239 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.783 -2.928 -10.758 1.00 0.00 N ATOM 0 H HIS A 45 0.154 -1.597 -11.358 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.989 -1.850 -13.016 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.551 -3.340 -11.186 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.875 -2.081 -10.011 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.731 -1.135 -10.229 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -6.010 -4.978 -11.469 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.748 -2.665 -10.555 1.00 0.00 H new ATOM 997 N LEU A 67 5.343 4.155 -3.192 1.00 0.00 N ATOM 998 CA LEU A 67 4.137 3.780 -2.473 1.00 0.00 C ATOM 999 C LEU A 67 4.408 3.834 -0.968 1.00 0.00 C ATOM 1000 O LEU A 67 5.380 3.252 -0.487 1.00 0.00 O ATOM 1001 CB LEU A 67 3.626 2.422 -2.957 1.00 0.00 C ATOM 1002 CG LEU A 67 3.202 1.436 -1.865 1.00 0.00 C ATOM 1003 CD1 LEU A 67 1.913 1.897 -1.181 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.079 0.018 -2.425 1.00 0.00 C ATOM 0 HA LEU A 67 3.335 4.489 -2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.775 2.591 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.407 1.955 -3.557 1.00 0.00 H new ATOM 0 HG LEU A 67 3.981 1.414 -1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.634 1.179 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.072 2.875 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.114 1.966 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 67 2.777 -0.663 -1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.331 0.004 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.041 -0.299 -2.827 1.00 0.00 H new ATOM 1016 N ILE A 68 3.532 4.538 -0.266 1.00 0.00 N ATOM 1017 CA ILE A 68 3.665 4.675 1.174 1.00 0.00 C ATOM 1018 C ILE A 68 2.697 3.713 1.866 1.00 0.00 C ATOM 1019 O ILE A 68 1.567 3.533 1.414 1.00 0.00 O ATOM 1020 CB ILE A 68 3.483 6.136 1.592 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.679 6.984 1.154 1.00 0.00 C ATOM 1022 CG2 ILE A 68 3.220 6.248 3.095 1.00 0.00 C ATOM 1023 CD1 ILE A 68 4.359 7.765 -0.122 1.00 0.00 C ATOM 0 H ILE A 68 2.728 5.019 -0.668 1.00 0.00 H new ATOM 0 HA ILE A 68 4.671 4.399 1.491 1.00 0.00 H new ATOM 0 HB ILE A 68 2.604 6.531 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 68 4.949 7.677 1.951 1.00 0.00 H new ATOM 0 HG13 ILE A 68 5.543 6.341 0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 68 3.094 7.296 3.365 1.00 0.00 H new ATOM 0 HG22 ILE A 68 2.314 5.697 3.348 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.064 5.830 3.644 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.226 8.359 -0.412 1.00 0.00 H new ATOM 0 HD12 ILE A 68 4.113 7.068 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.510 8.425 0.058 1.00 0.00 H new ATOM 1035 N TYR A 69 3.175 3.120 2.950 1.00 0.00 N ATOM 1036 CA TYR A 69 2.367 2.181 3.708 1.00 0.00 C ATOM 1037 C TYR A 69 2.593 2.351 5.211 1.00 0.00 C ATOM 1038 O TYR A 69 3.715 2.205 5.694 1.00 0.00 O ATOM 1039 CB TYR A 69 2.836 0.786 3.288 1.00 0.00 C ATOM 1040 CG TYR A 69 2.194 -0.352 4.085 1.00 0.00 C ATOM 1041 CD1 TYR A 69 0.870 -0.267 4.464 1.00 0.00 C ATOM 1042 CD2 TYR A 69 2.939 -1.463 4.424 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.266 -1.338 5.214 1.00 0.00 C ATOM 1044 CE2 TYR A 69 2.336 -2.534 5.173 1.00 0.00 C ATOM 1045 CZ TYR A 69 1.029 -2.418 5.531 1.00 0.00 C ATOM 1046 OH TYR A 69 0.458 -3.430 6.239 1.00 0.00 O ATOM 0 H TYR A 69 4.113 3.272 3.321 1.00 0.00 H new ATOM 0 HA TYR A 69 1.307 2.342 3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.617 0.643 2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.919 0.729 3.400 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.287 0.602 4.198 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.975 -1.529 4.127 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.769 -1.285 5.518 1.00 0.00 H new ATOM 0 HE2 TYR A 69 2.908 -3.409 5.444 1.00 0.00 H new ATOM 0 HH TYR A 69 -0.498 -3.477 6.029 1.00 0.00 H new ATOM 1056 N GLN A 70 1.509 2.658 5.910 1.00 0.00 N ATOM 1057 CA GLN A 70 1.576 2.850 7.348 1.00 0.00 C ATOM 1058 C GLN A 70 2.367 4.117 7.679 1.00 0.00 C ATOM 1059 O GLN A 70 2.653 4.388 8.844 1.00 0.00 O ATOM 1060 CB GLN A 70 2.186 1.628 8.037 1.00 0.00 C ATOM 1061 CG GLN A 70 1.095 0.717 8.606 1.00 0.00 C ATOM 1062 CD GLN A 70 1.418 0.308 10.044 1.00 0.00 C ATOM 1063 OE1 GLN A 70 2.140 0.981 10.761 1.00 0.00 O ATOM 1064 NE2 GLN A 70 0.844 -0.830 10.425 1.00 0.00 N ATOM 0 H GLN A 70 0.580 2.778 5.506 1.00 0.00 H new ATOM 0 HA GLN A 70 0.561 2.970 7.726 1.00 0.00 H new ATOM 0 HB2 GLN A 70 2.795 1.071 7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.849 1.952 8.839 1.00 0.00 H new ATOM 0 HG2 GLN A 70 0.135 1.232 8.577 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.998 -0.173 7.984 1.00 0.00 H new ATOM 0 HE21 GLN A 70 0.250 -1.345 9.774 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.997 -1.188 11.368 1.00 0.00 H new ATOM 1073 N GLY A 71 2.697 4.860 6.633 1.00 0.00 N ATOM 1074 CA GLY A 71 3.449 6.092 6.798 1.00 0.00 C ATOM 1075 C GLY A 71 4.799 6.011 6.082 1.00 0.00 C ATOM 1076 O GLY A 71 5.225 6.970 5.441 1.00 0.00 O ATOM 0 H GLY A 71 2.457 4.632 5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.874 6.929 6.403 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.607 6.286 7.859 1.00 0.00 H new ATOM 1080 N ARG A 72 5.434 4.856 6.215 1.00 0.00 N ATOM 1081 CA ARG A 72 6.727 4.636 5.589 1.00 0.00 C ATOM 1082 C ARG A 72 6.550 4.325 4.102 1.00 0.00 C ATOM 1083 O ARG A 72 5.426 4.183 3.623 1.00 0.00 O ATOM 1084 CB ARG A 72 7.474 3.482 6.259 1.00 0.00 C ATOM 1085 CG ARG A 72 6.845 2.136 5.894 1.00 0.00 C ATOM 1086 CD ARG A 72 7.660 0.976 6.471 1.00 0.00 C ATOM 1087 NE ARG A 72 6.758 -0.005 7.115 1.00 0.00 N ATOM 1088 CZ ARG A 72 6.133 0.203 8.282 1.00 0.00 C ATOM 1089 NH1 ARG A 72 6.308 1.357 8.940 1.00 0.00 N ATOM 1090 NH2 ARG A 72 5.332 -0.744 8.791 1.00 0.00 N ATOM 0 H ARG A 72 5.077 4.062 6.747 1.00 0.00 H new ATOM 0 HA ARG A 72 7.312 5.548 5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 72 8.520 3.494 5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.458 3.613 7.341 1.00 0.00 H new ATOM 0 HG2 ARG A 72 5.824 2.092 6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.786 2.040 4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 72 8.231 0.492 5.678 1.00 0.00 H new ATOM 0 HD3 ARG A 72 8.380 1.352 7.198 1.00 0.00 H new ATOM 0 HE ARG A 72 6.602 -0.895 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.917 2.078 8.553 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.832 1.515 9.828 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.199 -1.622 8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.856 -0.586 9.679 1.00 0.00 H new ATOM 1104 N PHE A 73 7.678 4.228 3.412 1.00 0.00 N ATOM 1105 CA PHE A 73 7.661 3.936 1.989 1.00 0.00 C ATOM 1106 C PHE A 73 8.064 2.484 1.722 1.00 0.00 C ATOM 1107 O PHE A 73 8.898 1.926 2.435 1.00 0.00 O ATOM 1108 CB PHE A 73 8.683 4.865 1.330 1.00 0.00 C ATOM 1109 CG PHE A 73 8.419 6.352 1.574 1.00 0.00 C ATOM 1110 CD1 PHE A 73 8.852 6.940 2.722 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.752 7.086 0.644 1.00 0.00 C ATOM 1112 CE1 PHE A 73 8.607 8.321 2.948 1.00 0.00 C ATOM 1113 CE2 PHE A 73 7.508 8.467 0.870 1.00 0.00 C ATOM 1114 CZ PHE A 73 7.941 9.055 2.018 1.00 0.00 C ATOM 0 H PHE A 73 8.609 4.346 3.812 1.00 0.00 H new ATOM 0 HA PHE A 73 6.658 4.086 1.591 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.677 4.617 1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.689 4.679 0.256 1.00 0.00 H new ATOM 0 HD1 PHE A 73 9.382 6.357 3.461 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.408 6.619 -0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 73 8.950 8.788 3.859 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.979 9.050 0.131 1.00 0.00 H new ATOM 0 HZ PHE A 73 7.756 10.105 2.190 1.00 0.00 H new ATOM 1124 N LEU A 74 7.453 1.913 0.694 1.00 0.00 N ATOM 1125 CA LEU A 74 7.738 0.537 0.325 1.00 0.00 C ATOM 1126 C LEU A 74 8.612 0.521 -0.931 1.00 0.00 C ATOM 1127 O LEU A 74 8.475 1.382 -1.798 1.00 0.00 O ATOM 1128 CB LEU A 74 6.439 -0.258 0.180 1.00 0.00 C ATOM 1129 CG LEU A 74 5.592 -0.396 1.447 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.364 -1.272 1.193 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.433 -0.914 2.616 1.00 0.00 C ATOM 0 H LEU A 74 6.762 2.378 0.105 1.00 0.00 H new ATOM 0 HA LEU A 74 8.303 0.040 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.830 0.216 -0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.686 -1.257 -0.179 1.00 0.00 H new ATOM 0 HG LEU A 74 5.230 0.594 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.779 -1.354 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.752 -0.823 0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.684 -2.265 0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.807 -1.003 3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.845 -1.891 2.363 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.248 -0.218 2.815 1.00 0.00 H new ATOM 1143 N HIS A 75 9.491 -0.469 -0.988 1.00 0.00 N ATOM 1144 CA HIS A 75 10.387 -0.608 -2.123 1.00 0.00 C ATOM 1145 C HIS A 75 9.591 -1.042 -3.356 1.00 0.00 C ATOM 1146 O HIS A 75 8.488 -1.572 -3.231 1.00 0.00 O ATOM 1147 CB HIS A 75 11.537 -1.563 -1.794 1.00 0.00 C ATOM 1148 CG HIS A 75 12.890 -1.077 -2.255 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.461 -1.475 -3.452 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.778 -0.224 -1.670 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.639 -0.881 -3.571 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.834 -0.107 -2.465 1.00 0.00 N ATOM 0 H HIS A 75 9.602 -1.182 -0.267 1.00 0.00 H new ATOM 0 HA HIS A 75 10.844 0.355 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.567 -1.721 -0.716 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.334 -2.531 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.645 0.273 -0.720 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.325 -0.990 -4.398 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.656 0.467 -2.279 1.00 0.00 H new ATOM 1160 N GLY A 76 10.182 -0.802 -4.517 1.00 0.00 N ATOM 1161 CA GLY A 76 9.541 -1.161 -5.771 1.00 0.00 C ATOM 1162 C GLY A 76 9.699 -2.655 -6.059 1.00 0.00 C ATOM 1163 O GLY A 76 8.979 -3.211 -6.887 1.00 0.00 O ATOM 0 H GLY A 76 11.098 -0.363 -4.616 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.482 -0.905 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 76 9.977 -0.582 -6.585 1.00 0.00 H new ATOM 1167 N ASN A 77 10.646 -3.263 -5.359 1.00 0.00 N ATOM 1168 CA ASN A 77 10.908 -4.682 -5.530 1.00 0.00 C ATOM 1169 C ASN A 77 10.101 -5.473 -4.498 1.00 0.00 C ATOM 1170 O ASN A 77 9.901 -6.677 -4.651 1.00 0.00 O ATOM 1171 CB ASN A 77 12.389 -4.999 -5.314 1.00 0.00 C ATOM 1172 CG ASN A 77 12.967 -5.758 -6.511 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.347 -6.642 -7.076 1.00 0.00 O ATOM 1174 ND2 ASN A 77 14.188 -5.363 -6.863 1.00 0.00 N ATOM 0 H ASN A 77 11.241 -2.799 -4.673 1.00 0.00 H new ATOM 0 HA ASN A 77 10.624 -4.957 -6.546 1.00 0.00 H new ATOM 0 HB2 ASN A 77 12.945 -4.073 -5.163 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.509 -5.594 -4.409 1.00 0.00 H new ATOM 0 HD21 ASN A 77 14.661 -5.808 -7.650 1.00 0.00 H new ATOM 0 HD22 ASN A 77 14.651 -4.615 -6.346 1.00 0.00 H new ATOM 1181 N VAL A 78 9.660 -4.763 -3.469 1.00 0.00 N ATOM 1182 CA VAL A 78 8.879 -5.384 -2.412 1.00 0.00 C ATOM 1183 C VAL A 78 7.666 -6.086 -3.025 1.00 0.00 C ATOM 1184 O VAL A 78 7.154 -5.658 -4.059 1.00 0.00 O ATOM 1185 CB VAL A 78 8.498 -4.339 -1.361 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.285 -4.797 -0.548 1.00 0.00 C ATOM 1187 CG2 VAL A 78 9.683 -4.023 -0.448 1.00 0.00 C ATOM 0 H VAL A 78 9.829 -3.765 -3.345 1.00 0.00 H new ATOM 0 HA VAL A 78 9.468 -6.144 -1.897 1.00 0.00 H new ATOM 0 HB VAL A 78 8.224 -3.422 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.035 -4.037 0.192 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.436 -4.948 -1.215 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.519 -5.733 -0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.385 -3.278 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.001 -4.932 0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.508 -3.634 -1.044 1.00 0.00 H new ATOM 1197 N THR A 79 7.240 -7.151 -2.362 1.00 0.00 N ATOM 1198 CA THR A 79 6.097 -7.916 -2.828 1.00 0.00 C ATOM 1199 C THR A 79 5.185 -8.281 -1.655 1.00 0.00 C ATOM 1200 O THR A 79 5.661 -8.690 -0.598 1.00 0.00 O ATOM 1201 CB THR A 79 6.622 -9.133 -3.591 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.760 -9.549 -2.841 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.195 -8.764 -4.961 1.00 0.00 C ATOM 0 H THR A 79 7.667 -7.502 -1.505 1.00 0.00 H new ATOM 0 HA THR A 79 5.480 -7.329 -3.508 1.00 0.00 H new ATOM 0 HB THR A 79 5.816 -9.856 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 79 8.162 -10.336 -3.265 1.00 0.00 H new ATOM 0 HG21 THR A 79 7.553 -9.664 -5.460 1.00 0.00 H new ATOM 0 HG22 THR A 79 6.418 -8.298 -5.567 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.022 -8.066 -4.833 1.00 0.00 H new ATOM 1211 N LEU A 80 3.889 -8.119 -1.882 1.00 0.00 N ATOM 1212 CA LEU A 80 2.906 -8.426 -0.857 1.00 0.00 C ATOM 1213 C LEU A 80 3.323 -9.702 -0.123 1.00 0.00 C ATOM 1214 O LEU A 80 3.176 -9.799 1.095 1.00 0.00 O ATOM 1215 CB LEU A 80 1.504 -8.497 -1.464 1.00 0.00 C ATOM 1216 CG LEU A 80 0.842 -7.154 -1.781 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.468 -7.355 -2.545 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.643 -6.327 -0.509 1.00 0.00 C ATOM 0 H LEU A 80 3.498 -7.779 -2.760 1.00 0.00 H new ATOM 0 HA LEU A 80 2.867 -7.628 -0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.557 -9.080 -2.384 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.859 -9.044 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 80 1.510 -6.589 -2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.918 -6.385 -2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.267 -7.875 -3.482 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.154 -7.948 -1.941 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.171 -5.378 -0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 80 0.006 -6.875 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.610 -6.138 -0.043 1.00 0.00 H new ATOM 1230 N GLY A 81 3.835 -10.650 -0.894 1.00 0.00 N ATOM 1231 CA GLY A 81 4.275 -11.916 -0.332 1.00 0.00 C ATOM 1232 C GLY A 81 5.278 -11.694 0.801 1.00 0.00 C ATOM 1233 O GLY A 81 5.070 -12.161 1.920 1.00 0.00 O ATOM 0 H GLY A 81 3.955 -10.567 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.414 -12.470 0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.731 -12.525 -1.112 1.00 0.00 H new ATOM 1237 N ALA A 82 6.346 -10.981 0.472 1.00 0.00 N ATOM 1238 CA ALA A 82 7.382 -10.692 1.448 1.00 0.00 C ATOM 1239 C ALA A 82 6.769 -9.933 2.627 1.00 0.00 C ATOM 1240 O ALA A 82 7.256 -10.029 3.752 1.00 0.00 O ATOM 1241 CB ALA A 82 8.513 -9.910 0.776 1.00 0.00 C ATOM 0 H ALA A 82 6.516 -10.595 -0.457 1.00 0.00 H new ATOM 0 HA ALA A 82 7.811 -11.616 1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.291 -9.693 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 82 8.934 -10.504 -0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.121 -8.975 0.375 1.00 0.00 H new ATOM 1247 N LEU A 83 5.709 -9.196 2.328 1.00 0.00 N ATOM 1248 CA LEU A 83 5.025 -8.422 3.349 1.00 0.00 C ATOM 1249 C LEU A 83 4.131 -9.350 4.174 1.00 0.00 C ATOM 1250 O LEU A 83 3.468 -8.908 5.111 1.00 0.00 O ATOM 1251 CB LEU A 83 4.274 -7.247 2.718 1.00 0.00 C ATOM 1252 CG LEU A 83 5.130 -6.246 1.939 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.261 -5.155 1.310 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.232 -5.661 2.824 1.00 0.00 C ATOM 0 H LEU A 83 5.308 -9.119 1.393 1.00 0.00 H new ATOM 0 HA LEU A 83 5.746 -7.978 4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.514 -7.646 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.750 -6.709 3.508 1.00 0.00 H new ATOM 0 HG LEU A 83 5.620 -6.778 1.124 1.00 0.00 H new ATOM 0 HD11 LEU A 83 4.894 -4.457 0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.545 -5.610 0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.724 -4.620 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 83 6.825 -4.953 2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 83 5.782 -5.148 3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.875 -6.464 3.184 1.00 0.00 H new ATOM 1266 N LYS A 84 4.143 -10.620 3.796 1.00 0.00 N ATOM 1267 CA LYS A 84 3.342 -11.615 4.489 1.00 0.00 C ATOM 1268 C LYS A 84 2.061 -10.959 5.010 1.00 0.00 C ATOM 1269 O LYS A 84 1.671 -11.175 6.156 1.00 0.00 O ATOM 1270 CB LYS A 84 4.167 -12.303 5.578 1.00 0.00 C ATOM 1271 CG LYS A 84 4.853 -11.274 6.479 1.00 0.00 C ATOM 1272 CD LYS A 84 3.871 -10.699 7.502 1.00 0.00 C ATOM 1273 CE LYS A 84 4.613 -10.103 8.700 1.00 0.00 C ATOM 1274 NZ LYS A 84 3.655 -9.697 9.753 1.00 0.00 N ATOM 0 H LYS A 84 4.695 -10.983 3.019 1.00 0.00 H new ATOM 0 HA LYS A 84 3.040 -12.406 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.521 -12.944 6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 84 4.917 -12.947 5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.691 -11.740 6.997 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.263 -10.468 5.870 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.258 -9.931 7.031 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.194 -11.483 7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.315 -10.834 9.101 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.198 -9.241 8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.175 -9.295 10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 3.002 -8.984 9.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.115 -10.527 10.070 1.00 0.00 H new ATOM 1288 N LEU A 85 1.443 -10.172 4.142 1.00 0.00 N ATOM 1289 CA LEU A 85 0.214 -9.483 4.500 1.00 0.00 C ATOM 1290 C LEU A 85 -0.921 -10.502 4.615 1.00 0.00 C ATOM 1291 O LEU A 85 -0.909 -11.530 3.940 1.00 0.00 O ATOM 1292 CB LEU A 85 -0.074 -8.352 3.511 1.00 0.00 C ATOM 1293 CG LEU A 85 -0.091 -6.938 4.097 1.00 0.00 C ATOM 1294 CD1 LEU A 85 1.021 -6.759 5.131 1.00 0.00 C ATOM 1295 CD2 LEU A 85 -0.019 -5.885 2.989 1.00 0.00 C ATOM 0 H LEU A 85 1.770 -9.996 3.192 1.00 0.00 H new ATOM 0 HA LEU A 85 0.315 -9.005 5.474 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.675 -8.388 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.040 -8.542 3.043 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.039 -6.795 4.616 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.986 -5.746 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.883 -7.474 5.942 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.988 -6.929 4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.033 -4.889 3.432 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.902 -6.017 2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.875 -5.998 2.324 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.901 -10.173 5.499 1.00 0.00 N ATOM 1308 CA PRO A 86 -3.042 -11.048 5.711 1.00 0.00 C ATOM 1309 C PRO A 86 -4.023 -10.965 4.540 1.00 0.00 C ATOM 1310 O PRO A 86 -4.325 -9.876 4.055 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.649 -10.591 7.028 1.00 0.00 C ATOM 1312 CG PRO A 86 -3.112 -9.189 7.269 1.00 0.00 C ATOM 1313 CD PRO A 86 -1.949 -8.965 6.316 1.00 0.00 C ATOM 0 HA PRO A 86 -2.761 -12.100 5.761 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.738 -10.589 6.977 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.370 -11.262 7.841 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.892 -8.447 7.100 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.785 -9.078 8.303 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.105 -8.078 5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -1.015 -8.817 6.859 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.492 -12.130 4.118 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.432 -12.203 3.013 1.00 0.00 C ATOM 1323 C PHE A 87 -6.834 -11.782 3.457 1.00 0.00 C ATOM 1324 O PHE A 87 -7.075 -11.569 4.644 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.471 -13.662 2.554 1.00 0.00 C ATOM 1326 CG PHE A 87 -4.161 -14.156 1.939 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.459 -13.352 1.096 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.698 -15.401 2.235 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -2.243 -13.811 0.525 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.481 -15.859 1.663 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.780 -15.055 0.820 1.00 0.00 C ATOM 0 H PHE A 87 -4.238 -13.032 4.522 1.00 0.00 H new ATOM 0 HA PHE A 87 -5.118 -11.533 2.212 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.721 -14.294 3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -6.271 -13.781 1.823 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.827 -12.364 0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.255 -16.040 2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.686 -13.172 -0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -2.112 -16.847 1.898 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.855 -15.404 0.385 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.723 -11.675 2.480 1.00 0.00 N ATOM 1342 CA GLY A 88 -9.095 -11.284 2.755 1.00 0.00 C ATOM 1343 C GLY A 88 -9.144 -10.108 3.733 1.00 0.00 C ATOM 1344 O GLY A 88 -10.012 -10.056 4.603 1.00 0.00 O ATOM 0 H GLY A 88 -7.519 -11.852 1.496 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.592 -11.009 1.825 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.642 -12.130 3.171 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.201 -9.194 3.558 1.00 0.00 N ATOM 1349 CA LYS A 89 -8.126 -8.023 4.414 1.00 0.00 C ATOM 1350 C LYS A 89 -7.930 -6.776 3.549 1.00 0.00 C ATOM 1351 O LYS A 89 -7.755 -6.879 2.336 1.00 0.00 O ATOM 1352 CB LYS A 89 -7.044 -8.207 5.480 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.569 -9.031 6.658 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.659 -8.180 7.926 1.00 0.00 C ATOM 1355 CE LYS A 89 -8.549 -8.850 8.974 1.00 0.00 C ATOM 1356 NZ LYS A 89 -9.895 -8.236 8.979 1.00 0.00 N ATOM 0 H LYS A 89 -7.482 -9.241 2.836 1.00 0.00 H new ATOM 0 HA LYS A 89 -9.060 -7.890 4.960 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.178 -8.703 5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.708 -7.232 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.553 -9.433 6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.911 -9.882 6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -6.661 -8.026 8.336 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.058 -7.196 7.680 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -8.630 -9.916 8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -8.095 -8.754 9.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -10.487 -8.702 9.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -9.814 -7.223 9.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -10.332 -8.350 8.042 1.00 0.00 H new ATOM 1370 N THR A 90 -7.967 -5.626 4.207 1.00 0.00 N ATOM 1371 CA THR A 90 -7.797 -4.361 3.513 1.00 0.00 C ATOM 1372 C THR A 90 -6.653 -3.560 4.139 1.00 0.00 C ATOM 1373 O THR A 90 -6.677 -3.267 5.334 1.00 0.00 O ATOM 1374 CB THR A 90 -9.138 -3.625 3.536 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.074 -4.596 3.075 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.212 -2.511 2.490 1.00 0.00 C ATOM 0 H THR A 90 -8.112 -5.544 5.213 1.00 0.00 H new ATOM 0 HA THR A 90 -7.513 -4.515 2.472 1.00 0.00 H new ATOM 0 HB THR A 90 -9.304 -3.204 4.527 1.00 0.00 H new ATOM 0 HG1 THR A 90 -10.972 -4.203 3.060 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.184 -2.021 2.549 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.425 -1.781 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 90 -9.080 -2.937 1.495 1.00 0.00 H new ATOM 1384 N THR A 91 -5.680 -3.227 3.304 1.00 0.00 N ATOM 1385 CA THR A 91 -4.530 -2.465 3.760 1.00 0.00 C ATOM 1386 C THR A 91 -4.644 -1.007 3.312 1.00 0.00 C ATOM 1387 O THR A 91 -5.184 -0.723 2.243 1.00 0.00 O ATOM 1388 CB THR A 91 -3.268 -3.162 3.247 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.044 -4.210 4.186 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.023 -2.281 3.369 1.00 0.00 C ATOM 0 H THR A 91 -5.664 -3.471 2.314 1.00 0.00 H new ATOM 0 HA THR A 91 -4.482 -2.434 4.849 1.00 0.00 H new ATOM 0 HB THR A 91 -3.410 -3.449 2.205 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.165 -4.612 4.024 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.156 -2.823 2.991 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.163 -1.370 2.787 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.862 -2.022 4.415 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.128 -0.121 4.151 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.166 1.301 3.855 1.00 0.00 C ATOM 1400 C VAL A 92 -2.796 1.746 3.337 1.00 0.00 C ATOM 1401 O VAL A 92 -1.775 1.483 3.970 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.621 2.081 5.090 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.497 3.589 4.862 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.050 1.701 5.482 1.00 0.00 C ATOM 0 H VAL A 92 -3.681 -0.360 5.036 1.00 0.00 H new ATOM 0 HA VAL A 92 -4.894 1.509 3.070 1.00 0.00 H new ATOM 0 HB VAL A 92 -3.964 1.812 5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -4.827 4.120 5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.457 3.841 4.653 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.118 3.881 4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.349 2.269 6.363 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.726 1.927 4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.095 0.635 5.706 1.00 0.00 H new ATOM 1414 N MET A 93 -2.820 2.411 2.192 1.00 0.00 N ATOM 1415 CA MET A 93 -1.593 2.895 1.583 1.00 0.00 C ATOM 1416 C MET A 93 -1.832 4.208 0.835 1.00 0.00 C ATOM 1417 O MET A 93 -2.939 4.465 0.364 1.00 0.00 O ATOM 1418 CB MET A 93 -1.057 1.843 0.609 1.00 0.00 C ATOM 1419 CG MET A 93 -0.313 0.734 1.355 1.00 0.00 C ATOM 1420 SD MET A 93 0.301 -0.476 0.196 1.00 0.00 S ATOM 1421 CE MET A 93 0.880 -1.727 1.330 1.00 0.00 C ATOM 0 H MET A 93 -3.669 2.626 1.670 1.00 0.00 H new ATOM 0 HA MET A 93 -0.865 3.077 2.373 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.883 1.414 0.041 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.387 2.315 -0.110 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.515 1.159 1.923 1.00 0.00 H new ATOM 0 HG3 MET A 93 -0.980 0.256 2.073 1.00 0.00 H new ATOM 0 HE1 MET A 93 0.846 -2.702 0.844 1.00 0.00 H new ATOM 0 HE2 MET A 93 1.905 -1.504 1.625 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.243 -1.739 2.214 1.00 0.00 H new ATOM 1431 N HIS A 94 -0.777 5.004 0.749 1.00 0.00 N ATOM 1432 CA HIS A 94 -0.859 6.284 0.066 1.00 0.00 C ATOM 1433 C HIS A 94 -0.009 6.244 -1.205 1.00 0.00 C ATOM 1434 O HIS A 94 0.829 5.357 -1.368 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.467 7.427 1.005 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.567 7.851 1.949 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.208 6.967 2.799 1.00 0.00 N ATOM 1438 CD2 HIS A 94 -2.131 9.074 2.168 1.00 0.00 C ATOM 1439 CE1 HIS A 94 -3.116 7.637 3.493 1.00 0.00 C ATOM 1440 NE2 HIS A 94 -3.066 8.943 3.100 1.00 0.00 N ATOM 0 H HIS A 94 0.139 4.788 1.141 1.00 0.00 H new ATOM 0 HA HIS A 94 -1.890 6.474 -0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.401 7.122 1.589 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.164 8.287 0.407 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -1.862 9.993 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -3.779 7.223 4.238 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -3.652 9.695 3.463 1.00 0.00 H new