USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 41 GLN :FLIP amide:sc= 0.263 X(o=0.12,f=0.51) USER MOD Set 1.2: A 43 HIS :FLIP no HE2:sc= 0.247 F(o=-0.59,f=0.51) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0083 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -115:sc= -1.89 (180deg=-2.48) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= -1.09 USER MOD Single : A 67 GLN :FLIP amide:sc= -1.01 F(o=-1.9,f=-1) USER MOD Single : A 69 GLN :FLIP amide:sc= -0.359 F(o=-2.7!,f=-0.36) USER MOD Single : A 71 THR OG1 : rot 126:sc= -0.797 USER MOD Single : A 72 TYR OH : rot 14:sc= 0.455 USER MOD Single : A 73 SER OG : rot -173:sc= -0.0673 USER MOD Single : A 86 SER OG : rot 110:sc= -0.658 USER MOD Single : A 90 SER OG : rot 45:sc= 0.589 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.288 4.421 -1.471 1.00 0.00 N ATOM 149 CA LEU A 13 -4.454 3.408 -2.108 1.00 0.00 C ATOM 150 C LEU A 13 -5.240 2.121 -2.336 1.00 0.00 C ATOM 151 O LEU A 13 -6.103 1.758 -1.537 1.00 0.00 O ATOM 152 CB LEU A 13 -3.221 3.120 -1.250 1.00 0.00 C ATOM 153 CG LEU A 13 -3.374 2.016 -0.203 1.00 0.00 C ATOM 154 CD1 LEU A 13 -3.138 0.651 -0.830 1.00 0.00 C ATOM 155 CD2 LEU A 13 -2.417 2.246 0.957 1.00 0.00 C ATOM 0 HA LEU A 13 -4.133 3.793 -3.076 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.397 2.854 -1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.935 4.040 -0.740 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.393 2.044 0.183 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.251 -0.123 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.864 0.486 -1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.130 0.610 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.539 1.451 1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.391 2.244 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.634 3.208 1.422 1.00 0.00 H new ATOM 167 N VAL A 14 -4.934 1.433 -3.432 1.00 0.00 N ATOM 168 CA VAL A 14 -5.610 0.184 -3.764 1.00 0.00 C ATOM 169 C VAL A 14 -4.639 -0.991 -3.731 1.00 0.00 C ATOM 170 O VAL A 14 -3.474 -0.858 -4.104 1.00 0.00 O ATOM 171 CB VAL A 14 -6.267 0.255 -5.155 1.00 0.00 C ATOM 172 CG1 VAL A 14 -7.027 -1.029 -5.453 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.188 1.462 -5.249 1.00 0.00 C ATOM 0 H VAL A 14 -4.223 1.719 -4.105 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.385 0.032 -3.012 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.482 0.367 -5.903 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.484 -0.960 -6.440 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.338 -1.873 -5.430 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.804 -1.175 -4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.643 1.496 -6.239 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.969 1.384 -4.493 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.612 2.373 -5.083 1.00 0.00 H new ATOM 183 N VAL A 15 -5.128 -2.143 -3.283 1.00 0.00 N ATOM 184 CA VAL A 15 -4.305 -3.343 -3.202 1.00 0.00 C ATOM 185 C VAL A 15 -4.825 -4.430 -4.136 1.00 0.00 C ATOM 186 O VAL A 15 -5.979 -4.396 -4.562 1.00 0.00 O ATOM 187 CB VAL A 15 -4.257 -3.896 -1.765 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.599 -2.894 -0.829 1.00 0.00 C ATOM 189 CG2 VAL A 15 -5.657 -4.248 -1.284 1.00 0.00 C ATOM 0 H VAL A 15 -6.091 -2.270 -2.971 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.298 -3.057 -3.507 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.657 -4.806 -1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.574 -3.302 0.181 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.581 -2.696 -1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.169 -1.965 -0.831 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.605 -4.637 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.282 -3.355 -1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.088 -5.004 -1.940 1.00 0.00 H new ATOM 199 N GLU A 16 -3.965 -5.394 -4.451 1.00 0.00 N ATOM 200 CA GLU A 16 -4.339 -6.491 -5.335 1.00 0.00 C ATOM 201 C GLU A 16 -3.749 -7.810 -4.845 1.00 0.00 C ATOM 202 O GLU A 16 -2.533 -8.001 -4.813 1.00 0.00 O ATOM 203 CB GLU A 16 -3.867 -6.208 -6.763 1.00 0.00 C ATOM 204 CG GLU A 16 -4.801 -5.298 -7.544 1.00 0.00 C ATOM 205 CD GLU A 16 -6.008 -6.033 -8.093 1.00 0.00 C ATOM 206 OE1 GLU A 16 -6.786 -6.581 -7.284 1.00 0.00 O ATOM 207 OE2 GLU A 16 -6.175 -6.061 -9.330 1.00 0.00 O ATOM 0 H GLU A 16 -3.006 -5.437 -4.107 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.426 -6.574 -5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.877 -5.753 -6.726 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.764 -7.153 -7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.137 -4.488 -6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.252 -4.842 -8.368 1.00 0.00 H new ATOM 214 N PRO A 17 -4.630 -8.743 -4.454 1.00 0.00 N ATOM 215 CA PRO A 17 -6.079 -8.527 -4.488 1.00 0.00 C ATOM 216 C PRO A 17 -6.539 -7.514 -3.444 1.00 0.00 C ATOM 217 O PRO A 17 -5.760 -7.094 -2.589 1.00 0.00 O ATOM 218 CB PRO A 17 -6.652 -9.912 -4.178 1.00 0.00 C ATOM 219 CG PRO A 17 -5.581 -10.600 -3.404 1.00 0.00 C ATOM 220 CD PRO A 17 -4.279 -10.080 -3.948 1.00 0.00 C ATOM 0 HA PRO A 17 -6.408 -8.119 -5.444 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.573 -9.839 -3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.891 -10.455 -5.092 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.672 -10.388 -2.339 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.649 -11.682 -3.520 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.512 -10.028 -3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.890 -10.720 -4.740 1.00 0.00 H new ATOM 228 N GLU A 18 -7.808 -7.127 -3.520 1.00 0.00 N ATOM 229 CA GLU A 18 -8.370 -6.164 -2.581 1.00 0.00 C ATOM 230 C GLU A 18 -8.328 -6.706 -1.155 1.00 0.00 C ATOM 231 O GLU A 18 -7.886 -6.022 -0.232 1.00 0.00 O ATOM 232 CB GLU A 18 -9.811 -5.823 -2.967 1.00 0.00 C ATOM 233 CG GLU A 18 -10.294 -4.497 -2.403 1.00 0.00 C ATOM 234 CD GLU A 18 -11.763 -4.244 -2.684 1.00 0.00 C ATOM 235 OE1 GLU A 18 -12.525 -5.227 -2.789 1.00 0.00 O ATOM 236 OE2 GLU A 18 -12.149 -3.062 -2.799 1.00 0.00 O ATOM 0 H GLU A 18 -8.466 -7.465 -4.222 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.766 -5.258 -2.624 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.891 -5.797 -4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -10.470 -6.618 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.126 -4.482 -1.326 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.702 -3.688 -2.830 1.00 0.00 H new ATOM 243 N GLY A 19 -8.793 -7.940 -0.983 1.00 0.00 N ATOM 244 CA GLY A 19 -8.801 -8.553 0.332 1.00 0.00 C ATOM 245 C GLY A 19 -7.566 -8.208 1.140 1.00 0.00 C ATOM 246 O GLY A 19 -7.655 -7.927 2.334 1.00 0.00 O ATOM 0 H GLY A 19 -9.164 -8.526 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.689 -8.229 0.875 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.870 -9.635 0.224 1.00 0.00 H new ATOM 250 N GLY A 20 -6.407 -8.230 0.487 1.00 0.00 N ATOM 251 CA GLY A 20 -5.165 -7.917 1.169 1.00 0.00 C ATOM 252 C GLY A 20 -4.429 -9.159 1.630 1.00 0.00 C ATOM 253 O GLY A 20 -3.681 -9.118 2.607 1.00 0.00 O ATOM 0 H GLY A 20 -6.307 -8.459 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.522 -7.344 0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.376 -7.283 2.030 1.00 0.00 H new ATOM 257 N ALA A 21 -4.641 -10.267 0.928 1.00 0.00 N ATOM 258 CA ALA A 21 -3.991 -11.526 1.271 1.00 0.00 C ATOM 259 C ALA A 21 -3.670 -12.337 0.020 1.00 0.00 C ATOM 260 O ALA A 21 -4.352 -12.222 -0.998 1.00 0.00 O ATOM 261 CB ALA A 21 -4.870 -12.333 2.215 1.00 0.00 C ATOM 0 H ALA A 21 -5.258 -10.318 0.118 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.052 -11.297 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.373 -13.271 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.044 -11.762 3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.824 -12.545 1.732 1.00 0.00 H new ATOM 267 N VAL A 22 -2.627 -13.156 0.104 1.00 0.00 N ATOM 268 CA VAL A 22 -2.215 -13.987 -1.022 1.00 0.00 C ATOM 269 C VAL A 22 -1.394 -15.182 -0.551 1.00 0.00 C ATOM 270 O VAL A 22 -0.712 -15.115 0.471 1.00 0.00 O ATOM 271 CB VAL A 22 -1.391 -13.180 -2.042 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.173 -11.967 -2.522 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.059 -12.762 -1.439 1.00 0.00 C ATOM 0 H VAL A 22 -2.052 -13.262 0.940 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.126 -14.344 -1.503 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.190 -13.816 -2.904 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.574 -11.410 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.098 -12.295 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.408 -11.326 -1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.510 -12.193 -2.174 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.236 -12.144 -0.559 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.505 -13.649 -1.152 1.00 0.00 H new ATOM 283 N ALA A 23 -1.463 -16.274 -1.305 1.00 0.00 N ATOM 284 CA ALA A 23 -0.724 -17.484 -0.967 1.00 0.00 C ATOM 285 C ALA A 23 0.754 -17.180 -0.744 1.00 0.00 C ATOM 286 O ALA A 23 1.265 -16.136 -1.149 1.00 0.00 O ATOM 287 CB ALA A 23 -0.891 -18.528 -2.061 1.00 0.00 C ATOM 0 H ALA A 23 -2.023 -16.346 -2.154 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.131 -17.881 -0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.334 -19.426 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.947 -18.775 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.512 -18.132 -3.003 1.00 0.00 H new ATOM 293 N PRO A 24 1.458 -18.112 -0.085 1.00 0.00 N ATOM 294 CA PRO A 24 2.887 -17.965 0.207 1.00 0.00 C ATOM 295 C PRO A 24 3.748 -18.063 -1.049 1.00 0.00 C ATOM 296 O PRO A 24 4.294 -19.121 -1.357 1.00 0.00 O ATOM 297 CB PRO A 24 3.179 -19.137 1.148 1.00 0.00 C ATOM 298 CG PRO A 24 2.142 -20.154 0.820 1.00 0.00 C ATOM 299 CD PRO A 24 0.913 -19.381 0.427 1.00 0.00 C ATOM 0 HA PRO A 24 3.118 -16.989 0.635 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.183 -19.531 0.990 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.117 -18.831 2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.473 -20.800 0.007 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.941 -20.797 1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.334 -19.906 -0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.250 -19.220 1.277 1.00 0.00 H new ATOM 307 N GLY A 25 3.864 -16.951 -1.769 1.00 0.00 N ATOM 308 CA GLY A 25 4.660 -16.934 -2.982 1.00 0.00 C ATOM 309 C GLY A 25 3.928 -16.295 -4.146 1.00 0.00 C ATOM 310 O GLY A 25 4.210 -16.595 -5.306 1.00 0.00 O ATOM 0 H GLY A 25 3.421 -16.063 -1.534 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.587 -16.391 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.936 -17.955 -3.246 1.00 0.00 H new ATOM 314 N GLY A 26 2.983 -15.413 -3.837 1.00 0.00 N ATOM 315 CA GLY A 26 2.222 -14.746 -4.877 1.00 0.00 C ATOM 316 C GLY A 26 2.774 -13.374 -5.211 1.00 0.00 C ATOM 317 O GLY A 26 3.968 -13.120 -5.049 1.00 0.00 O ATOM 0 H GLY A 26 2.731 -15.148 -2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.223 -15.363 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.184 -14.649 -4.558 1.00 0.00 H new ATOM 321 N THR A 27 1.904 -12.485 -5.679 1.00 0.00 N ATOM 322 CA THR A 27 2.311 -11.133 -6.039 1.00 0.00 C ATOM 323 C THR A 27 1.221 -10.122 -5.702 1.00 0.00 C ATOM 324 O THR A 27 0.087 -10.238 -6.167 1.00 0.00 O ATOM 325 CB THR A 27 2.647 -11.028 -7.539 1.00 0.00 C ATOM 326 OG1 THR A 27 3.471 -12.129 -7.935 1.00 0.00 O ATOM 327 CG2 THR A 27 3.359 -9.719 -7.844 1.00 0.00 C ATOM 0 H THR A 27 0.912 -12.677 -5.818 1.00 0.00 H new ATOM 0 HA THR A 27 3.205 -10.907 -5.457 1.00 0.00 H new ATOM 0 HB THR A 27 1.713 -11.054 -8.100 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.679 -12.055 -8.890 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.586 -9.668 -8.909 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.716 -8.883 -7.569 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.286 -9.667 -7.273 1.00 0.00 H new ATOM 335 N VAL A 28 1.571 -9.129 -4.891 1.00 0.00 N ATOM 336 CA VAL A 28 0.623 -8.096 -4.493 1.00 0.00 C ATOM 337 C VAL A 28 1.005 -6.743 -5.082 1.00 0.00 C ATOM 338 O VAL A 28 2.165 -6.333 -5.027 1.00 0.00 O ATOM 339 CB VAL A 28 0.540 -7.971 -2.960 1.00 0.00 C ATOM 340 CG1 VAL A 28 -0.401 -6.843 -2.566 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.094 -9.288 -2.342 1.00 0.00 C ATOM 0 H VAL A 28 2.505 -9.018 -4.497 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.351 -8.395 -4.879 1.00 0.00 H new ATOM 0 HB VAL A 28 1.533 -7.734 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.447 -6.770 -1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.034 -5.903 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.397 -7.047 -2.958 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.041 -9.182 -1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.889 -9.557 -2.729 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.810 -10.070 -2.595 1.00 0.00 H new ATOM 351 N THR A 29 0.020 -6.050 -5.647 1.00 0.00 N ATOM 352 CA THR A 29 0.252 -4.743 -6.247 1.00 0.00 C ATOM 353 C THR A 29 -0.303 -3.628 -5.369 1.00 0.00 C ATOM 354 O THR A 29 -1.518 -3.451 -5.266 1.00 0.00 O ATOM 355 CB THR A 29 -0.386 -4.645 -7.646 1.00 0.00 C ATOM 356 OG1 THR A 29 -0.065 -5.811 -8.413 1.00 0.00 O ATOM 357 CG2 THR A 29 0.097 -3.402 -8.376 1.00 0.00 C ATOM 0 H THR A 29 -0.946 -6.373 -5.701 1.00 0.00 H new ATOM 0 HA THR A 29 1.332 -4.626 -6.339 1.00 0.00 H new ATOM 0 HB THR A 29 -1.467 -4.577 -7.524 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.475 -5.742 -9.300 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.367 -3.355 -9.361 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.175 -2.515 -7.804 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.181 -3.443 -8.487 1.00 0.00 H new ATOM 365 N LEU A 30 0.593 -2.877 -4.738 1.00 0.00 N ATOM 366 CA LEU A 30 0.192 -1.777 -3.867 1.00 0.00 C ATOM 367 C LEU A 30 0.229 -0.448 -4.616 1.00 0.00 C ATOM 368 O LEU A 30 1.288 0.161 -4.770 1.00 0.00 O ATOM 369 CB LEU A 30 1.105 -1.711 -2.642 1.00 0.00 C ATOM 370 CG LEU A 30 1.197 -2.986 -1.804 1.00 0.00 C ATOM 371 CD1 LEU A 30 2.563 -3.093 -1.143 1.00 0.00 C ATOM 372 CD2 LEU A 30 0.092 -3.019 -0.759 1.00 0.00 C ATOM 0 H LEU A 30 1.602 -3.009 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.831 -1.960 -3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.108 -1.446 -2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.759 -0.902 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 30 1.068 -3.843 -2.466 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.610 -4.007 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.337 -3.117 -1.910 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.722 -2.232 -0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.173 -3.934 -0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.188 -2.156 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.878 -2.991 -1.255 1.00 0.00 H new ATOM 384 N THR A 31 -0.934 -0.003 -5.080 1.00 0.00 N ATOM 385 CA THR A 31 -1.035 1.254 -5.811 1.00 0.00 C ATOM 386 C THR A 31 -1.599 2.361 -4.928 1.00 0.00 C ATOM 387 O THR A 31 -2.474 2.120 -4.095 1.00 0.00 O ATOM 388 CB THR A 31 -1.924 1.107 -7.060 1.00 0.00 C ATOM 389 OG1 THR A 31 -1.447 0.032 -7.878 1.00 0.00 O ATOM 390 CG2 THR A 31 -1.941 2.396 -7.867 1.00 0.00 C ATOM 0 H THR A 31 -1.820 -0.495 -4.963 1.00 0.00 H new ATOM 0 HA THR A 31 -0.025 1.520 -6.122 1.00 0.00 H new ATOM 0 HB THR A 31 -2.940 0.889 -6.731 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.019 -0.056 -8.669 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.575 2.268 -8.744 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.333 3.206 -7.251 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.927 2.640 -8.185 1.00 0.00 H new ATOM 398 N CYS A 32 -1.093 3.575 -5.114 1.00 0.00 N ATOM 399 CA CYS A 32 -1.545 4.721 -4.334 1.00 0.00 C ATOM 400 C CYS A 32 -2.398 5.656 -5.186 1.00 0.00 C ATOM 401 O CYS A 32 -1.993 6.778 -5.489 1.00 0.00 O ATOM 402 CB CYS A 32 -0.347 5.483 -3.765 1.00 0.00 C ATOM 403 SG CYS A 32 -0.728 6.466 -2.280 1.00 0.00 S ATOM 0 H CYS A 32 -0.369 3.791 -5.799 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.155 4.350 -3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.442 4.770 -3.523 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.047 6.146 -4.535 1.00 0.00 H new ATOM 519 N GLN A 41 5.596 12.298 -2.760 1.00 0.00 N ATOM 520 CA GLN A 41 6.614 11.421 -2.194 1.00 0.00 C ATOM 521 C GLN A 41 5.983 10.158 -1.616 1.00 0.00 C ATOM 522 O GLN A 41 5.540 10.144 -0.467 1.00 0.00 O ATOM 523 CB GLN A 41 7.402 12.154 -1.108 1.00 0.00 C ATOM 524 CG GLN A 41 8.577 12.955 -1.645 1.00 0.00 C ATOM 525 CD GLN A 41 9.549 13.367 -0.557 1.00 0.00 C ATOM 526 OE1 GLN A 41 9.607 14.663 -0.275 1.00 0.00 O flip ATOM 527 NE2 GLN A 41 10.241 12.530 0.023 1.00 0.00 N flip ATOM 0 HA GLN A 41 7.295 11.132 -2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.730 12.825 -0.573 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.769 11.427 -0.384 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.104 12.362 -2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.204 13.846 -2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.164 11.544 -0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.891 12.823 0.752 1.00 0.00 H new ATOM 536 N ILE A 42 5.946 9.100 -2.419 1.00 0.00 N ATOM 537 CA ILE A 42 5.371 7.833 -1.987 1.00 0.00 C ATOM 538 C ILE A 42 6.408 6.974 -1.270 1.00 0.00 C ATOM 539 O ILE A 42 7.426 6.598 -1.850 1.00 0.00 O ATOM 540 CB ILE A 42 4.798 7.039 -3.176 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.590 7.768 -3.769 1.00 0.00 C ATOM 542 CG2 ILE A 42 4.413 5.634 -2.739 1.00 0.00 C ATOM 543 CD1 ILE A 42 3.951 8.741 -4.869 1.00 0.00 C ATOM 0 H ILE A 42 6.308 9.096 -3.373 1.00 0.00 H new ATOM 0 HA ILE A 42 4.562 8.074 -1.298 1.00 0.00 H new ATOM 0 HB ILE A 42 5.566 6.961 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 42 2.889 7.032 -4.162 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.075 8.306 -2.974 1.00 0.00 H new ATOM 0 HG21 ILE A 42 4.010 5.086 -3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.294 5.117 -2.359 1.00 0.00 H new ATOM 0 HG23 ILE A 42 3.659 5.691 -1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 42 3.046 9.221 -5.242 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.628 9.499 -4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 42 4.439 8.205 -5.683 1.00 0.00 H new ATOM 555 N HIS A 43 6.140 6.666 -0.005 1.00 0.00 N ATOM 556 CA HIS A 43 7.049 5.849 0.792 1.00 0.00 C ATOM 557 C HIS A 43 6.301 4.704 1.466 1.00 0.00 C ATOM 558 O HIS A 43 5.341 4.926 2.204 1.00 0.00 O ATOM 559 CB HIS A 43 7.749 6.707 1.846 1.00 0.00 C ATOM 560 CG HIS A 43 8.811 7.601 1.283 1.00 0.00 C ATOM 561 ND1 HIS A 43 10.148 7.421 1.165 1.00 0.00 N flip ATOM 562 CD2 HIS A 43 8.546 8.848 0.759 1.00 0.00 C flip ATOM 563 CE1 HIS A 43 10.660 8.552 0.577 1.00 0.00 C flip ATOM 564 NE2 HIS A 43 9.673 9.397 0.342 1.00 0.00 N flip ATOM 0 H HIS A 43 5.301 6.969 0.490 1.00 0.00 H new ATOM 0 HA HIS A 43 7.798 5.426 0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 43 7.005 7.318 2.358 1.00 0.00 H new ATOM 0 HB3 HIS A 43 8.196 6.054 2.596 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.676 6.599 1.458 1.00 0.00 H new ATOM 0 HD2 HIS A 43 7.569 9.305 0.699 1.00 0.00 H new ATOM 0 HE1 HIS A 43 11.701 8.722 0.345 1.00 0.00 H new ATOM 573 N TRP A 44 6.745 3.480 1.207 1.00 0.00 N ATOM 574 CA TRP A 44 6.116 2.299 1.788 1.00 0.00 C ATOM 575 C TRP A 44 6.794 1.910 3.097 1.00 0.00 C ATOM 576 O TRP A 44 7.974 1.560 3.114 1.00 0.00 O ATOM 577 CB TRP A 44 6.170 1.130 0.804 1.00 0.00 C ATOM 578 CG TRP A 44 5.524 1.432 -0.514 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.155 1.761 -1.680 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.121 1.437 -0.800 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.228 1.969 -2.674 1.00 0.00 N ATOM 582 CE2 TRP A 44 3.974 1.775 -2.159 1.00 0.00 C ATOM 583 CE3 TRP A 44 2.975 1.185 -0.041 1.00 0.00 C ATOM 584 CZ2 TRP A 44 2.727 1.869 -2.772 1.00 0.00 C ATOM 585 CZ3 TRP A 44 1.738 1.280 -0.650 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.622 1.618 -2.004 1.00 0.00 C ATOM 0 H TRP A 44 7.538 3.279 0.598 1.00 0.00 H new ATOM 0 HA TRP A 44 5.074 2.539 1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.211 0.854 0.635 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.680 0.265 1.251 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.225 1.845 -1.803 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.440 2.226 -3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.055 0.921 1.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.635 2.131 -3.816 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.846 1.090 -0.072 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.641 1.682 -2.451 1.00 0.00 H new ATOM 597 N MET A 45 6.042 1.972 4.190 1.00 0.00 N ATOM 598 CA MET A 45 6.572 1.624 5.503 1.00 0.00 C ATOM 599 C MET A 45 6.171 0.205 5.893 1.00 0.00 C ATOM 600 O MET A 45 5.125 -0.292 5.477 1.00 0.00 O ATOM 601 CB MET A 45 6.072 2.615 6.557 1.00 0.00 C ATOM 602 CG MET A 45 6.680 4.002 6.425 1.00 0.00 C ATOM 603 SD MET A 45 6.218 5.095 7.782 1.00 0.00 S ATOM 604 CE MET A 45 7.242 4.448 9.101 1.00 0.00 C ATOM 0 H MET A 45 5.064 2.260 4.193 1.00 0.00 H new ATOM 0 HA MET A 45 7.660 1.674 5.453 1.00 0.00 H new ATOM 0 HB2 MET A 45 4.987 2.694 6.483 1.00 0.00 H new ATOM 0 HB3 MET A 45 6.296 2.222 7.549 1.00 0.00 H new ATOM 0 HG2 MET A 45 7.766 3.916 6.386 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.362 4.446 5.482 1.00 0.00 H new ATOM 0 HE1 MET A 45 6.608 4.028 9.881 1.00 0.00 H new ATOM 0 HE2 MET A 45 7.895 3.670 8.706 1.00 0.00 H new ATOM 0 HE3 MET A 45 7.847 5.252 9.520 1.00 0.00 H new ATOM 614 N LYS A 46 7.011 -0.444 6.692 1.00 0.00 N ATOM 615 CA LYS A 46 6.745 -1.806 7.139 1.00 0.00 C ATOM 616 C LYS A 46 6.559 -1.856 8.652 1.00 0.00 C ATOM 617 O LYS A 46 7.531 -1.861 9.407 1.00 0.00 O ATOM 618 CB LYS A 46 7.890 -2.733 6.725 1.00 0.00 C ATOM 619 CG LYS A 46 7.627 -4.198 7.029 1.00 0.00 C ATOM 620 CD LYS A 46 8.479 -5.109 6.161 1.00 0.00 C ATOM 621 CE LYS A 46 8.413 -6.552 6.636 1.00 0.00 C ATOM 622 NZ LYS A 46 9.362 -6.812 7.754 1.00 0.00 N ATOM 0 H LYS A 46 7.883 -0.048 7.044 1.00 0.00 H new ATOM 0 HA LYS A 46 5.823 -2.143 6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.070 -2.619 5.656 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.801 -2.422 7.237 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.836 -4.396 8.080 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.572 -4.421 6.866 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.140 -5.049 5.127 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.514 -4.766 6.178 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.398 -6.781 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.640 -7.219 5.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.287 -7.806 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.333 -6.618 7.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.130 -6.194 8.557 1.00 0.00 H new ATOM 636 N ASP A 47 5.304 -1.894 9.088 1.00 0.00 N ATOM 637 CA ASP A 47 4.991 -1.947 10.511 1.00 0.00 C ATOM 638 C ASP A 47 5.771 -0.884 11.279 1.00 0.00 C ATOM 639 O ASP A 47 6.115 -1.074 12.445 1.00 0.00 O ATOM 640 CB ASP A 47 5.304 -3.334 11.073 1.00 0.00 C ATOM 641 CG ASP A 47 6.407 -4.034 10.305 1.00 0.00 C ATOM 642 OD1 ASP A 47 6.093 -4.727 9.314 1.00 0.00 O ATOM 643 OD2 ASP A 47 7.585 -3.889 10.693 1.00 0.00 O ATOM 0 H ASP A 47 4.488 -1.889 8.476 1.00 0.00 H new ATOM 0 HA ASP A 47 3.926 -1.748 10.631 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.596 -3.242 12.119 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.402 -3.946 11.046 1.00 0.00 H new ATOM 648 N GLY A 48 6.047 0.235 10.616 1.00 0.00 N ATOM 649 CA GLY A 48 6.786 1.310 11.251 1.00 0.00 C ATOM 650 C GLY A 48 8.171 1.489 10.663 1.00 0.00 C ATOM 651 O GLY A 48 8.654 2.613 10.521 1.00 0.00 O ATOM 0 H GLY A 48 5.772 0.416 9.651 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.228 2.241 11.148 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.872 1.107 12.318 1.00 0.00 H new ATOM 655 N VAL A 49 8.815 0.377 10.320 1.00 0.00 N ATOM 656 CA VAL A 49 10.154 0.416 9.744 1.00 0.00 C ATOM 657 C VAL A 49 10.096 0.487 8.222 1.00 0.00 C ATOM 658 O VAL A 49 9.593 -0.416 7.553 1.00 0.00 O ATOM 659 CB VAL A 49 10.978 -0.818 10.158 1.00 0.00 C ATOM 660 CG1 VAL A 49 10.170 -2.091 9.963 1.00 0.00 C ATOM 661 CG2 VAL A 49 12.280 -0.876 9.372 1.00 0.00 C ATOM 0 H VAL A 49 8.431 -0.561 10.431 1.00 0.00 H new ATOM 0 HA VAL A 49 10.638 1.314 10.128 1.00 0.00 H new ATOM 0 HB VAL A 49 11.222 -0.732 11.217 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.769 -2.951 10.261 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.269 -2.047 10.575 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.892 -2.188 8.914 1.00 0.00 H new ATOM 0 HG21 VAL A 49 12.850 -1.754 9.677 1.00 0.00 H new ATOM 0 HG22 VAL A 49 12.059 -0.939 8.306 1.00 0.00 H new ATOM 0 HG23 VAL A 49 12.864 0.023 9.569 1.00 0.00 H new ATOM 671 N PRO A 50 10.622 1.585 7.661 1.00 0.00 N ATOM 672 CA PRO A 50 10.643 1.801 6.211 1.00 0.00 C ATOM 673 C PRO A 50 11.605 0.857 5.499 1.00 0.00 C ATOM 674 O PRO A 50 12.587 0.396 6.084 1.00 0.00 O ATOM 675 CB PRO A 50 11.117 3.250 6.075 1.00 0.00 C ATOM 676 CG PRO A 50 11.897 3.512 7.317 1.00 0.00 C ATOM 677 CD PRO A 50 11.237 2.702 8.398 1.00 0.00 C ATOM 0 HA PRO A 50 9.670 1.612 5.756 1.00 0.00 H new ATOM 0 HB2 PRO A 50 11.733 3.383 5.185 1.00 0.00 H new ATOM 0 HB3 PRO A 50 10.274 3.935 5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 50 12.940 3.220 7.192 1.00 0.00 H new ATOM 0 HG3 PRO A 50 11.891 4.573 7.565 1.00 0.00 H new ATOM 0 HD2 PRO A 50 11.960 2.349 9.133 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.492 3.285 8.939 1.00 0.00 H new ATOM 685 N LEU A 51 11.319 0.572 4.233 1.00 0.00 N ATOM 686 CA LEU A 51 12.160 -0.318 3.440 1.00 0.00 C ATOM 687 C LEU A 51 12.926 0.462 2.376 1.00 0.00 C ATOM 688 O LEU A 51 12.422 1.420 1.790 1.00 0.00 O ATOM 689 CB LEU A 51 11.308 -1.403 2.779 1.00 0.00 C ATOM 690 CG LEU A 51 10.337 -2.145 3.698 1.00 0.00 C ATOM 691 CD1 LEU A 51 9.109 -2.597 2.922 1.00 0.00 C ATOM 692 CD2 LEU A 51 11.025 -3.335 4.351 1.00 0.00 C ATOM 0 H LEU A 51 10.511 0.944 3.734 1.00 0.00 H new ATOM 0 HA LEU A 51 12.881 -0.788 4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.736 -0.946 1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.976 -2.134 2.323 1.00 0.00 H new ATOM 0 HG LEU A 51 10.015 -1.461 4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.429 -3.123 3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.604 -1.727 2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.413 -3.265 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.319 -3.851 5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.376 -4.021 3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.873 -2.987 4.940 1.00 0.00 H new ATOM 704 N PRO A 52 14.173 0.042 2.117 1.00 0.00 N ATOM 705 CA PRO A 52 15.034 0.685 1.120 1.00 0.00 C ATOM 706 C PRO A 52 14.551 0.442 -0.306 1.00 0.00 C ATOM 707 O PRO A 52 14.963 -0.519 -0.957 1.00 0.00 O ATOM 708 CB PRO A 52 16.394 0.020 1.344 1.00 0.00 C ATOM 709 CG PRO A 52 16.074 -1.305 1.945 1.00 0.00 C ATOM 710 CD PRO A 52 14.839 -1.094 2.776 1.00 0.00 C ATOM 0 HA PRO A 52 15.050 1.769 1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.939 -0.092 0.407 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.021 0.615 2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.901 -2.053 1.171 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.900 -1.666 2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 52 14.205 -1.981 2.786 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.087 -0.868 3.813 1.00 0.00 H new ATOM 718 N LEU A 53 13.676 1.319 -0.786 1.00 0.00 N ATOM 719 CA LEU A 53 13.137 1.200 -2.137 1.00 0.00 C ATOM 720 C LEU A 53 12.729 2.565 -2.682 1.00 0.00 C ATOM 721 O LEU A 53 12.441 3.499 -1.933 1.00 0.00 O ATOM 722 CB LEU A 53 11.934 0.254 -2.146 1.00 0.00 C ATOM 723 CG LEU A 53 12.245 -1.229 -1.942 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.977 -1.999 -1.607 1.00 0.00 C ATOM 725 CD2 LEU A 53 12.912 -1.809 -3.181 1.00 0.00 C ATOM 0 H LEU A 53 13.325 2.120 -0.261 1.00 0.00 H new ATOM 0 HA LEU A 53 13.918 0.791 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.242 0.570 -1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.414 0.368 -3.097 1.00 0.00 H new ATOM 0 HG LEU A 53 12.935 -1.324 -1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 53 11.218 -3.053 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.540 -1.600 -0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.263 -1.897 -2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 53 13.126 -2.865 -3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.246 -1.702 -4.037 1.00 0.00 H new ATOM 0 HD23 LEU A 53 13.842 -1.276 -3.377 1.00 0.00 H new ATOM 737 N PRO A 54 12.700 2.685 -4.018 1.00 0.00 N ATOM 738 CA PRO A 54 12.326 3.931 -4.693 1.00 0.00 C ATOM 739 C PRO A 54 10.844 4.253 -4.535 1.00 0.00 C ATOM 740 O PRO A 54 9.980 3.381 -4.633 1.00 0.00 O ATOM 741 CB PRO A 54 12.658 3.652 -6.161 1.00 0.00 C ATOM 742 CG PRO A 54 12.580 2.170 -6.293 1.00 0.00 C ATOM 743 CD PRO A 54 13.031 1.612 -4.971 1.00 0.00 C ATOM 0 HA PRO A 54 12.850 4.792 -4.279 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.951 4.146 -6.827 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.651 4.021 -6.419 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.563 1.852 -6.524 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.217 1.816 -7.104 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.512 0.685 -4.728 1.00 0.00 H new ATOM 0 HD3 PRO A 54 14.098 1.390 -4.971 1.00 0.00 H new ATOM 751 N PRO A 55 10.540 5.535 -4.284 1.00 0.00 N ATOM 752 CA PRO A 55 9.162 6.002 -4.108 1.00 0.00 C ATOM 753 C PRO A 55 8.367 5.966 -5.408 1.00 0.00 C ATOM 754 O PRO A 55 8.663 6.703 -6.349 1.00 0.00 O ATOM 755 CB PRO A 55 9.335 7.445 -3.627 1.00 0.00 C ATOM 756 CG PRO A 55 10.663 7.864 -4.157 1.00 0.00 C ATOM 757 CD PRO A 55 11.519 6.628 -4.154 1.00 0.00 C ATOM 0 HA PRO A 55 8.604 5.371 -3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.538 8.086 -4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.306 7.506 -2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.570 8.272 -5.164 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.102 8.644 -3.536 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.231 6.630 -4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.098 6.542 -3.234 1.00 0.00 H new ATOM 765 N SER A 56 7.356 5.105 -5.455 1.00 0.00 N ATOM 766 CA SER A 56 6.520 4.970 -6.642 1.00 0.00 C ATOM 767 C SER A 56 5.070 4.692 -6.257 1.00 0.00 C ATOM 768 O SER A 56 4.782 4.007 -5.275 1.00 0.00 O ATOM 769 CB SER A 56 7.046 3.847 -7.537 1.00 0.00 C ATOM 770 OG SER A 56 6.797 4.126 -8.904 1.00 0.00 O ATOM 0 H SER A 56 7.096 4.490 -4.684 1.00 0.00 H new ATOM 0 HA SER A 56 6.558 5.911 -7.191 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.117 3.722 -7.377 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.570 2.906 -7.262 1.00 0.00 H new ATOM 0 HG SER A 56 7.144 3.394 -9.456 1.00 0.00 H new ATOM 776 N PRO A 57 4.133 5.236 -7.048 1.00 0.00 N ATOM 777 CA PRO A 57 2.697 5.061 -6.811 1.00 0.00 C ATOM 778 C PRO A 57 2.235 3.633 -7.081 1.00 0.00 C ATOM 779 O PRO A 57 1.047 3.325 -6.984 1.00 0.00 O ATOM 780 CB PRO A 57 2.053 6.029 -7.807 1.00 0.00 C ATOM 781 CG PRO A 57 3.058 6.177 -8.896 1.00 0.00 C ATOM 782 CD PRO A 57 4.404 6.064 -8.235 1.00 0.00 C ATOM 0 HA PRO A 57 2.428 5.255 -5.773 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.111 5.635 -8.189 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.832 6.989 -7.340 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.929 5.404 -9.654 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.950 7.138 -9.399 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.137 5.596 -8.893 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.800 7.042 -7.961 1.00 0.00 H new ATOM 790 N VAL A 58 3.182 2.764 -7.420 1.00 0.00 N ATOM 791 CA VAL A 58 2.872 1.367 -7.703 1.00 0.00 C ATOM 792 C VAL A 58 4.006 0.451 -7.255 1.00 0.00 C ATOM 793 O VAL A 58 5.052 0.378 -7.901 1.00 0.00 O ATOM 794 CB VAL A 58 2.609 1.144 -9.204 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.317 -0.323 -9.482 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.463 2.024 -9.680 1.00 0.00 C ATOM 0 H VAL A 58 4.170 3.002 -7.505 1.00 0.00 H new ATOM 0 HA VAL A 58 1.969 1.123 -7.143 1.00 0.00 H new ATOM 0 HB VAL A 58 3.505 1.423 -9.758 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.134 -0.462 -10.547 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.172 -0.928 -9.179 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.436 -0.632 -8.919 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.291 1.854 -10.743 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.560 1.778 -9.122 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.717 3.071 -9.517 1.00 0.00 H new ATOM 806 N LEU A 59 3.791 -0.247 -6.146 1.00 0.00 N ATOM 807 CA LEU A 59 4.795 -1.160 -5.610 1.00 0.00 C ATOM 808 C LEU A 59 4.356 -2.611 -5.780 1.00 0.00 C ATOM 809 O LEU A 59 3.280 -3.002 -5.325 1.00 0.00 O ATOM 810 CB LEU A 59 5.048 -0.861 -4.131 1.00 0.00 C ATOM 811 CG LEU A 59 5.621 -2.011 -3.303 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.919 -2.514 -3.914 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.841 -1.573 -1.862 1.00 0.00 C ATOM 0 H LEU A 59 2.931 -0.199 -5.600 1.00 0.00 H new ATOM 0 HA LEU A 59 5.720 -1.012 -6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.732 -0.015 -4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 59 4.107 -0.547 -3.678 1.00 0.00 H new ATOM 0 HG LEU A 59 4.901 -2.830 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.312 -3.332 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.731 -2.868 -4.928 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.646 -1.703 -3.942 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.249 -2.404 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.541 -0.737 -1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.891 -1.263 -1.427 1.00 0.00 H new ATOM 825 N ILE A 60 5.196 -3.405 -6.435 1.00 0.00 N ATOM 826 CA ILE A 60 4.897 -4.813 -6.661 1.00 0.00 C ATOM 827 C ILE A 60 5.810 -5.710 -5.832 1.00 0.00 C ATOM 828 O ILE A 60 7.035 -5.627 -5.929 1.00 0.00 O ATOM 829 CB ILE A 60 5.041 -5.188 -8.148 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.223 -4.231 -9.019 1.00 0.00 C ATOM 831 CG2 ILE A 60 4.602 -6.627 -8.376 1.00 0.00 C ATOM 832 CD1 ILE A 60 4.980 -2.985 -9.421 1.00 0.00 C ATOM 0 H ILE A 60 6.089 -3.097 -6.819 1.00 0.00 H new ATOM 0 HA ILE A 60 3.863 -4.968 -6.354 1.00 0.00 H new ATOM 0 HB ILE A 60 6.090 -5.100 -8.430 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.900 -4.756 -9.918 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.322 -3.941 -8.479 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.709 -6.877 -9.431 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.223 -7.296 -7.779 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.559 -6.740 -8.081 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.340 -2.353 -10.036 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.280 -2.437 -8.528 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.867 -3.266 -9.989 1.00 0.00 H new ATOM 844 N LEU A 61 5.206 -6.568 -5.017 1.00 0.00 N ATOM 845 CA LEU A 61 5.965 -7.483 -4.171 1.00 0.00 C ATOM 846 C LEU A 61 5.845 -8.918 -4.676 1.00 0.00 C ATOM 847 O LEU A 61 5.093 -9.730 -4.137 1.00 0.00 O ATOM 848 CB LEU A 61 5.475 -7.397 -2.725 1.00 0.00 C ATOM 849 CG LEU A 61 6.518 -7.686 -1.644 1.00 0.00 C ATOM 850 CD1 LEU A 61 7.784 -6.883 -1.896 1.00 0.00 C ATOM 851 CD2 LEU A 61 5.955 -7.380 -0.264 1.00 0.00 C ATOM 0 H LEU A 61 4.194 -6.649 -4.924 1.00 0.00 H new ATOM 0 HA LEU A 61 7.014 -7.190 -4.211 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.074 -6.397 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.648 -8.097 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 61 6.771 -8.746 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.515 -7.101 -1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.198 -7.152 -2.868 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.548 -5.819 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.711 -7.592 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.673 -6.328 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.077 -8.001 -0.083 1.00 0.00 H new ATOM 863 N PRO A 62 6.604 -9.239 -5.734 1.00 0.00 N ATOM 864 CA PRO A 62 6.603 -10.577 -6.332 1.00 0.00 C ATOM 865 C PRO A 62 7.251 -11.618 -5.427 1.00 0.00 C ATOM 866 O PRO A 62 8.222 -11.328 -4.729 1.00 0.00 O ATOM 867 CB PRO A 62 7.424 -10.394 -7.611 1.00 0.00 C ATOM 868 CG PRO A 62 8.310 -9.230 -7.329 1.00 0.00 C ATOM 869 CD PRO A 62 7.524 -8.320 -6.426 1.00 0.00 C ATOM 0 HA PRO A 62 5.592 -10.944 -6.507 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.005 -11.287 -7.840 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.781 -10.203 -8.470 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.235 -9.551 -6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.589 -8.719 -8.251 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.171 -7.794 -5.724 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.984 -7.561 -6.992 1.00 0.00 H new ATOM 877 N GLU A 63 6.708 -12.831 -5.444 1.00 0.00 N ATOM 878 CA GLU A 63 7.235 -13.915 -4.623 1.00 0.00 C ATOM 879 C GLU A 63 7.124 -13.577 -3.139 1.00 0.00 C ATOM 880 O GLU A 63 8.116 -13.607 -2.409 1.00 0.00 O ATOM 881 CB GLU A 63 8.695 -14.196 -4.985 1.00 0.00 C ATOM 882 CG GLU A 63 8.860 -15.210 -6.104 1.00 0.00 C ATOM 883 CD GLU A 63 10.309 -15.586 -6.342 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.022 -15.858 -5.353 1.00 0.00 O ATOM 885 OE2 GLU A 63 10.731 -15.610 -7.517 1.00 0.00 O ATOM 0 H GLU A 63 5.904 -13.088 -6.017 1.00 0.00 H new ATOM 0 HA GLU A 63 6.641 -14.807 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.174 -13.262 -5.279 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.217 -14.557 -4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.291 -16.108 -5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.439 -14.803 -7.023 1.00 0.00 H new ATOM 892 N ILE A 64 5.912 -13.255 -2.700 1.00 0.00 N ATOM 893 CA ILE A 64 5.671 -12.912 -1.304 1.00 0.00 C ATOM 894 C ILE A 64 5.846 -14.128 -0.401 1.00 0.00 C ATOM 895 O ILE A 64 5.643 -15.264 -0.826 1.00 0.00 O ATOM 896 CB ILE A 64 4.257 -12.336 -1.102 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.266 -10.820 -1.309 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.737 -12.684 0.284 1.00 0.00 C ATOM 899 CD1 ILE A 64 2.901 -10.243 -1.610 1.00 0.00 C ATOM 0 H ILE A 64 5.081 -13.224 -3.291 1.00 0.00 H new ATOM 0 HA ILE A 64 6.406 -12.153 -1.034 1.00 0.00 H new ATOM 0 HB ILE A 64 3.590 -12.780 -1.841 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.664 -10.342 -0.414 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.943 -10.577 -2.128 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.737 -12.270 0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.699 -13.767 0.397 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.403 -12.264 1.038 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.984 -9.165 -1.745 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.508 -10.694 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.226 -10.454 -0.781 1.00 0.00 H new ATOM 911 N GLY A 65 6.224 -13.880 0.850 1.00 0.00 N ATOM 912 CA GLY A 65 6.418 -14.964 1.794 1.00 0.00 C ATOM 913 C GLY A 65 6.038 -14.576 3.209 1.00 0.00 C ATOM 914 O GLY A 65 5.254 -13.653 3.433 1.00 0.00 O ATOM 0 H GLY A 65 6.399 -12.948 1.226 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.823 -15.823 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.462 -15.276 1.774 1.00 0.00 H new ATOM 918 N PRO A 66 6.599 -15.292 4.195 1.00 0.00 N ATOM 919 CA PRO A 66 6.327 -15.036 5.613 1.00 0.00 C ATOM 920 C PRO A 66 6.933 -13.720 6.090 1.00 0.00 C ATOM 921 O PRO A 66 6.316 -12.988 6.863 1.00 0.00 O ATOM 922 CB PRO A 66 6.992 -16.219 6.320 1.00 0.00 C ATOM 923 CG PRO A 66 8.065 -16.664 5.387 1.00 0.00 C ATOM 924 CD PRO A 66 7.542 -16.406 4.001 1.00 0.00 C ATOM 0 HA PRO A 66 5.260 -14.947 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 66 7.404 -15.923 7.285 1.00 0.00 H new ATOM 0 HB3 PRO A 66 6.277 -17.019 6.511 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.989 -16.114 5.564 1.00 0.00 H new ATOM 0 HG3 PRO A 66 8.291 -17.721 5.528 1.00 0.00 H new ATOM 0 HD2 PRO A 66 8.343 -16.139 3.312 1.00 0.00 H new ATOM 0 HD3 PRO A 66 7.047 -17.285 3.588 1.00 0.00 H new ATOM 932 N GLN A 67 8.143 -13.428 5.625 1.00 0.00 N ATOM 933 CA GLN A 67 8.831 -12.200 6.006 1.00 0.00 C ATOM 934 C GLN A 67 8.114 -10.977 5.444 1.00 0.00 C ATOM 935 O GLN A 67 8.309 -9.858 5.918 1.00 0.00 O ATOM 936 CB GLN A 67 10.279 -12.228 5.514 1.00 0.00 C ATOM 937 CG GLN A 67 10.406 -12.249 3.999 1.00 0.00 C ATOM 938 CD GLN A 67 10.434 -13.656 3.435 1.00 0.00 C ATOM 939 OE1 GLN A 67 9.416 -14.001 2.654 1.00 0.00 O flip ATOM 940 NE2 GLN A 67 11.359 -14.424 3.698 1.00 0.00 N flip ATOM 0 H GLN A 67 8.667 -14.024 4.984 1.00 0.00 H new ATOM 0 HA GLN A 67 8.826 -12.133 7.094 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.803 -11.355 5.902 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.777 -13.107 5.924 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.571 -11.703 3.561 1.00 0.00 H new ATOM 0 HG3 GLN A 67 11.317 -11.727 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 67 12.121 -14.117 4.303 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.364 -15.368 3.311 1.00 0.00 H new ATOM 949 N ASP A 68 7.283 -11.198 4.431 1.00 0.00 N ATOM 950 CA ASP A 68 6.536 -10.114 3.804 1.00 0.00 C ATOM 951 C ASP A 68 5.345 -9.706 4.666 1.00 0.00 C ATOM 952 O ASP A 68 4.950 -8.541 4.683 1.00 0.00 O ATOM 953 CB ASP A 68 6.056 -10.535 2.414 1.00 0.00 C ATOM 954 CG ASP A 68 7.201 -10.734 1.442 1.00 0.00 C ATOM 955 OD1 ASP A 68 8.179 -11.419 1.808 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.120 -10.205 0.313 1.00 0.00 O ATOM 0 H ASP A 68 7.110 -12.118 4.027 1.00 0.00 H new ATOM 0 HA ASP A 68 7.201 -9.256 3.705 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.487 -11.461 2.495 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.378 -9.777 2.022 1.00 0.00 H new ATOM 961 N GLN A 69 4.777 -10.674 5.378 1.00 0.00 N ATOM 962 CA GLN A 69 3.630 -10.415 6.240 1.00 0.00 C ATOM 963 C GLN A 69 3.845 -9.152 7.067 1.00 0.00 C ATOM 964 O GLN A 69 4.817 -9.044 7.813 1.00 0.00 O ATOM 965 CB GLN A 69 3.380 -11.608 7.164 1.00 0.00 C ATOM 966 CG GLN A 69 2.615 -12.742 6.501 1.00 0.00 C ATOM 967 CD GLN A 69 2.238 -13.840 7.476 1.00 0.00 C ATOM 968 OE1 GLN A 69 2.811 -15.023 7.285 1.00 0.00 O flip ATOM 969 NE2 GLN A 69 1.442 -13.628 8.391 1.00 0.00 N flip ATOM 0 H GLN A 69 5.092 -11.644 5.375 1.00 0.00 H new ATOM 0 HA GLN A 69 2.756 -10.267 5.605 1.00 0.00 H new ATOM 0 HB2 GLN A 69 4.338 -11.987 7.521 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.825 -11.269 8.039 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.711 -12.344 6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.222 -13.165 5.700 1.00 0.00 H new ATOM 0 HE21 GLN A 69 1.025 -12.703 8.501 1.00 0.00 H new ATOM 0 HE22 GLN A 69 1.199 -14.377 9.039 1.00 0.00 H new ATOM 978 N GLY A 70 2.930 -8.197 6.929 1.00 0.00 N ATOM 979 CA GLY A 70 3.038 -6.954 7.669 1.00 0.00 C ATOM 980 C GLY A 70 2.164 -5.858 7.092 1.00 0.00 C ATOM 981 O GLY A 70 1.351 -6.105 6.201 1.00 0.00 O ATOM 0 H GLY A 70 2.116 -8.262 6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.759 -7.128 8.708 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.077 -6.624 7.669 1.00 0.00 H new ATOM 985 N THR A 71 2.329 -4.641 7.601 1.00 0.00 N ATOM 986 CA THR A 71 1.548 -3.503 7.133 1.00 0.00 C ATOM 987 C THR A 71 2.271 -2.762 6.015 1.00 0.00 C ATOM 988 O THR A 71 3.493 -2.612 6.045 1.00 0.00 O ATOM 989 CB THR A 71 1.250 -2.517 8.278 1.00 0.00 C ATOM 990 OG1 THR A 71 2.447 -2.248 9.017 1.00 0.00 O ATOM 991 CG2 THR A 71 0.186 -3.076 9.212 1.00 0.00 C ATOM 0 H THR A 71 2.998 -4.418 8.338 1.00 0.00 H new ATOM 0 HA THR A 71 0.607 -3.901 6.752 1.00 0.00 H new ATOM 0 HB THR A 71 0.877 -1.591 7.842 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.596 -1.280 9.057 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.007 -2.362 10.012 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.733 -3.252 8.653 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.535 -4.015 9.641 1.00 0.00 H new ATOM 999 N TYR A 72 1.510 -2.300 5.029 1.00 0.00 N ATOM 1000 CA TYR A 72 2.079 -1.575 3.899 1.00 0.00 C ATOM 1001 C TYR A 72 1.154 -0.448 3.453 1.00 0.00 C ATOM 1002 O TYR A 72 -0.012 -0.677 3.131 1.00 0.00 O ATOM 1003 CB TYR A 72 2.338 -2.530 2.732 1.00 0.00 C ATOM 1004 CG TYR A 72 3.451 -3.519 2.994 1.00 0.00 C ATOM 1005 CD1 TYR A 72 3.222 -4.674 3.732 1.00 0.00 C ATOM 1006 CD2 TYR A 72 4.732 -3.298 2.503 1.00 0.00 C ATOM 1007 CE1 TYR A 72 4.237 -5.579 3.974 1.00 0.00 C ATOM 1008 CE2 TYR A 72 5.753 -4.199 2.739 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.500 -5.338 3.475 1.00 0.00 C ATOM 1010 OH TYR A 72 6.513 -6.238 3.713 1.00 0.00 O ATOM 0 H TYR A 72 0.497 -2.415 4.989 1.00 0.00 H new ATOM 0 HA TYR A 72 3.025 -1.138 4.219 1.00 0.00 H new ATOM 0 HB2 TYR A 72 1.422 -3.077 2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.583 -1.947 1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.234 -4.867 4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.933 -2.407 1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 72 4.043 -6.471 4.551 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.743 -4.013 2.350 1.00 0.00 H new ATOM 0 HH TYR A 72 6.133 -7.078 4.046 1.00 0.00 H new ATOM 1020 N SER A 73 1.682 0.772 3.437 1.00 0.00 N ATOM 1021 CA SER A 73 0.904 1.937 3.034 1.00 0.00 C ATOM 1022 C SER A 73 1.803 3.001 2.409 1.00 0.00 C ATOM 1023 O SER A 73 2.955 3.169 2.808 1.00 0.00 O ATOM 1024 CB SER A 73 0.162 2.523 4.237 1.00 0.00 C ATOM 1025 OG SER A 73 -0.761 3.518 3.832 1.00 0.00 O ATOM 0 H SER A 73 2.646 0.979 3.699 1.00 0.00 H new ATOM 0 HA SER A 73 0.176 1.617 2.288 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.364 1.728 4.766 1.00 0.00 H new ATOM 0 HB3 SER A 73 0.879 2.951 4.937 1.00 0.00 H new ATOM 0 HG SER A 73 -1.141 3.954 4.624 1.00 0.00 H new ATOM 1031 N CYS A 74 1.266 3.717 1.427 1.00 0.00 N ATOM 1032 CA CYS A 74 2.017 4.764 0.745 1.00 0.00 C ATOM 1033 C CYS A 74 1.951 6.075 1.523 1.00 0.00 C ATOM 1034 O CYS A 74 0.873 6.627 1.741 1.00 0.00 O ATOM 1035 CB CYS A 74 1.474 4.971 -0.670 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.341 5.101 -0.759 1.00 0.00 S ATOM 0 H CYS A 74 0.313 3.591 1.086 1.00 0.00 H new ATOM 0 HA CYS A 74 3.059 4.449 0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.913 5.877 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.799 4.141 -1.297 1.00 0.00 H new ATOM 1041 N VAL A 75 3.113 6.568 1.940 1.00 0.00 N ATOM 1042 CA VAL A 75 3.189 7.814 2.693 1.00 0.00 C ATOM 1043 C VAL A 75 3.419 9.002 1.766 1.00 0.00 C ATOM 1044 O VAL A 75 4.545 9.477 1.617 1.00 0.00 O ATOM 1045 CB VAL A 75 4.316 7.769 3.742 1.00 0.00 C ATOM 1046 CG1 VAL A 75 4.455 9.115 4.435 1.00 0.00 C ATOM 1047 CG2 VAL A 75 4.058 6.662 4.754 1.00 0.00 C ATOM 0 H VAL A 75 4.015 6.123 1.769 1.00 0.00 H new ATOM 0 HA VAL A 75 2.233 7.934 3.203 1.00 0.00 H new ATOM 0 HB VAL A 75 5.255 7.552 3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.256 9.064 5.172 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.690 9.882 3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.519 9.366 4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 75 4.864 6.645 5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.110 6.846 5.260 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.015 5.702 4.240 1.00 0.00 H new ATOM 1057 N ALA A 76 2.345 9.480 1.147 1.00 0.00 N ATOM 1058 CA ALA A 76 2.429 10.615 0.236 1.00 0.00 C ATOM 1059 C ALA A 76 2.566 11.925 1.004 1.00 0.00 C ATOM 1060 O ALA A 76 1.763 12.227 1.887 1.00 0.00 O ATOM 1061 CB ALA A 76 1.207 10.657 -0.670 1.00 0.00 C ATOM 0 H ALA A 76 1.406 9.099 1.260 1.00 0.00 H new ATOM 0 HA ALA A 76 3.319 10.490 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.283 11.510 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 76 1.154 9.737 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 76 0.307 10.754 -0.063 1.00 0.00 H new ATOM 1177 N GLU A 85 -0.182 9.504 5.073 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.122 8.047 5.050 1.00 0.00 C ATOM 1179 C GLU A 85 -1.488 7.452 4.719 1.00 0.00 C ATOM 1180 O GLU A 85 -2.481 7.741 5.385 1.00 0.00 O ATOM 1181 CB GLU A 85 0.366 7.513 6.398 1.00 0.00 C ATOM 1182 CG GLU A 85 0.830 6.067 6.348 1.00 0.00 C ATOM 1183 CD GLU A 85 1.680 5.686 7.545 1.00 0.00 C ATOM 1184 OE1 GLU A 85 1.432 6.226 8.644 1.00 0.00 O ATOM 1185 OE2 GLU A 85 2.591 4.848 7.384 1.00 0.00 O ATOM 0 HA GLU A 85 0.583 7.750 4.273 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.187 8.137 6.751 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.439 7.602 7.128 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -0.040 5.412 6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.402 5.904 5.434 1.00 0.00 H new ATOM 1192 N SER A 86 -1.528 6.619 3.683 1.00 0.00 N ATOM 1193 CA SER A 86 -2.771 5.986 3.259 1.00 0.00 C ATOM 1194 C SER A 86 -3.214 4.930 4.268 1.00 0.00 C ATOM 1195 O SER A 86 -2.590 4.755 5.314 1.00 0.00 O ATOM 1196 CB SER A 86 -2.599 5.349 1.879 1.00 0.00 C ATOM 1197 OG SER A 86 -3.854 5.003 1.317 1.00 0.00 O ATOM 0 H SER A 86 -0.714 6.367 3.122 1.00 0.00 H new ATOM 0 HA SER A 86 -3.541 6.755 3.202 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.079 6.042 1.217 1.00 0.00 H new ATOM 0 HB3 SER A 86 -1.976 4.459 1.961 1.00 0.00 H new ATOM 0 HG SER A 86 -4.050 5.597 0.563 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.296 4.229 3.944 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.824 3.191 4.821 1.00 0.00 C ATOM 1205 C ARG A 87 -3.816 2.058 4.991 1.00 0.00 C ATOM 1206 O ARG A 87 -3.231 1.583 4.018 1.00 0.00 O ATOM 1207 CB ARG A 87 -6.137 2.640 4.261 1.00 0.00 C ATOM 1208 CG ARG A 87 -7.365 3.410 4.719 1.00 0.00 C ATOM 1209 CD ARG A 87 -8.646 2.772 4.205 1.00 0.00 C ATOM 1210 NE ARG A 87 -9.799 3.117 5.032 1.00 0.00 N ATOM 1211 CZ ARG A 87 -10.082 2.521 6.184 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -9.299 1.554 6.644 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -11.150 2.891 6.880 1.00 0.00 N ATOM 0 H ARG A 87 -4.824 4.361 3.081 1.00 0.00 H new ATOM 0 HA ARG A 87 -5.012 3.637 5.798 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.093 2.657 3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -6.240 1.597 4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.387 3.447 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -7.303 4.439 4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -8.826 3.095 3.180 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -8.528 1.689 4.182 1.00 0.00 H new ATOM 0 HE ARG A 87 -10.421 3.857 4.707 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -8.477 1.267 6.112 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -9.519 1.098 7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -11.755 3.634 6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -11.366 2.432 7.765 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.619 1.631 6.234 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.683 0.554 6.532 1.00 0.00 C ATOM 1229 C ALA A 88 -3.165 -0.769 5.945 1.00 0.00 C ATOM 1230 O ALA A 88 -4.261 -1.235 6.256 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.486 0.426 8.035 1.00 0.00 C ATOM 0 H ALA A 88 -4.095 2.014 7.051 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.726 0.799 6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.785 -0.382 8.243 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -2.090 1.361 8.431 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -3.442 0.207 8.510 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.338 -1.370 5.095 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.680 -2.640 4.465 1.00 0.00 C ATOM 1239 C VAL A 89 -1.923 -3.795 5.111 1.00 0.00 C ATOM 1240 O VAL A 89 -0.702 -3.895 4.990 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.372 -2.618 2.956 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -2.690 -3.966 2.327 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.148 -1.504 2.270 1.00 0.00 C ATOM 0 H VAL A 89 -1.427 -0.998 4.827 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.751 -2.787 4.608 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.308 -2.423 2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.466 -3.932 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.085 -4.740 2.800 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -3.746 -4.194 2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -2.918 -1.503 1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.217 -1.665 2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -2.866 -0.544 2.703 1.00 0.00 H new ATOM 1253 N SER A 90 -2.656 -4.665 5.797 1.00 0.00 N ATOM 1254 CA SER A 90 -2.054 -5.813 6.465 1.00 0.00 C ATOM 1255 C SER A 90 -2.013 -7.023 5.537 1.00 0.00 C ATOM 1256 O SER A 90 -3.003 -7.740 5.391 1.00 0.00 O ATOM 1257 CB SER A 90 -2.833 -6.157 7.736 1.00 0.00 C ATOM 1258 OG SER A 90 -4.204 -6.374 7.450 1.00 0.00 O ATOM 0 H SER A 90 -3.668 -4.597 5.905 1.00 0.00 H new ATOM 0 HA SER A 90 -1.031 -5.549 6.734 1.00 0.00 H new ATOM 0 HB2 SER A 90 -2.409 -7.049 8.196 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.733 -5.347 8.458 1.00 0.00 H new ATOM 0 HG SER A 90 -4.287 -6.933 6.649 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.861 -7.242 4.911 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.690 -8.365 3.998 1.00 0.00 C ATOM 1266 C ILE A 91 -0.429 -9.659 4.760 1.00 0.00 C ATOM 1267 O ILE A 91 0.543 -9.765 5.508 1.00 0.00 O ATOM 1268 CB ILE A 91 0.469 -8.118 3.014 1.00 0.00 C ATOM 1269 CG1 ILE A 91 0.211 -6.853 2.193 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.653 -9.321 2.100 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.074 -6.902 1.397 1.00 0.00 C ATOM 0 H ILE A 91 -0.033 -6.657 5.020 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.619 -8.459 3.436 1.00 0.00 H new ATOM 0 HB ILE A 91 1.386 -7.976 3.585 1.00 0.00 H new ATOM 0 HG12 ILE A 91 0.181 -5.994 2.863 1.00 0.00 H new ATOM 0 HG13 ILE A 91 1.046 -6.696 1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.476 -9.132 1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.878 -10.203 2.700 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.263 -9.492 1.534 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.192 -5.973 0.840 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -1.039 -7.741 0.702 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -1.918 -7.028 2.076 1.00 0.00 H new ATOM 1283 N SER A 92 -1.302 -10.642 4.564 1.00 0.00 N ATOM 1284 CA SER A 92 -1.167 -11.929 5.235 1.00 0.00 C ATOM 1285 C SER A 92 -1.143 -13.070 4.222 1.00 0.00 C ATOM 1286 O SER A 92 -1.589 -12.914 3.085 1.00 0.00 O ATOM 1287 CB SER A 92 -2.315 -12.135 6.224 1.00 0.00 C ATOM 1288 OG SER A 92 -2.263 -11.183 7.272 1.00 0.00 O ATOM 0 H SER A 92 -2.110 -10.571 3.946 1.00 0.00 H new ATOM 0 HA SER A 92 -0.223 -11.930 5.780 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.268 -12.053 5.702 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.265 -13.141 6.640 1.00 0.00 H new ATOM 0 HG SER A 92 -3.009 -11.335 7.890 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.619 -14.216 4.643 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.537 -15.383 3.774 1.00 0.00 C ATOM 1296 C ILE A 93 -1.769 -16.269 3.926 1.00 0.00 C ATOM 1297 O ILE A 93 -2.191 -16.575 5.042 1.00 0.00 O ATOM 1298 CB ILE A 93 0.722 -16.218 4.070 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.983 -15.394 3.799 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.724 -17.489 3.233 1.00 0.00 C ATOM 1301 CD1 ILE A 93 3.258 -16.079 4.236 1.00 0.00 C ATOM 0 H ILE A 93 -0.245 -14.361 5.581 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.484 -15.011 2.751 1.00 0.00 H new ATOM 0 HB ILE A 93 0.714 -16.499 5.123 1.00 0.00 H new ATOM 0 HG12 ILE A 93 2.044 -15.178 2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.899 -14.437 4.314 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.620 -18.069 3.454 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.159 -18.082 3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.712 -17.228 2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 93 4.111 -15.437 4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 93 3.219 -16.271 5.308 1.00 0.00 H new ATOM 0 HD13 ILE A 93 3.365 -17.023 3.702 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.339 -16.680 2.798 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.520 -17.534 2.807 1.00 0.00 C ATOM 1315 C ILE A 94 -3.136 -19.001 2.963 1.00 0.00 C ATOM 1316 O ILE A 94 -2.165 -19.465 2.367 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.346 -17.365 1.518 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -4.684 -15.890 1.293 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.616 -18.200 1.590 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.109 -15.577 -0.125 1.00 0.00 C ATOM 0 H ILE A 94 -2.002 -16.435 1.867 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.126 -17.227 3.660 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.751 -17.715 0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.483 -15.600 1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -3.814 -15.284 1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.189 -18.070 0.672 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.354 -19.251 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.216 -17.877 2.441 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.333 -14.514 -0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.303 -15.835 -0.812 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -5.998 -16.157 -0.375 1.00 0.00 H new ATOM 1332 N GLU A 95 -3.908 -19.727 3.766 1.00 0.00 N ATOM 1333 CA GLU A 95 -3.648 -21.143 3.999 1.00 0.00 C ATOM 1334 C GLU A 95 -4.405 -22.007 2.995 1.00 0.00 C ATOM 1335 O GLU A 95 -5.635 -22.008 2.941 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.048 -21.530 5.424 1.00 0.00 C ATOM 1337 CG GLU A 95 -5.509 -21.258 5.742 1.00 0.00 C ATOM 1338 CD GLU A 95 -5.835 -21.464 7.208 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -5.280 -20.728 8.050 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -6.647 -22.363 7.514 1.00 0.00 O ATOM 0 H GLU A 95 -4.717 -19.358 4.265 1.00 0.00 H new ATOM 0 HA GLU A 95 -2.580 -21.316 3.869 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -3.844 -22.590 5.574 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -3.423 -20.982 6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -5.754 -20.234 5.460 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -6.137 -21.914 5.138 1.00 0.00 H new