USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 73:sc= 0.719 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -150:sc= -0.404 USER MOD Single : A 26 THR OG1 : rot -80:sc= 1.21 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 173:sc= 0 (180deg=-0.0318) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot -178:sc= 1.22 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot -7:sc= 0.524 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.334 10.243 1.751 1.00 0.00 N ATOM 162 CA ASP A 12 -11.739 10.110 1.368 1.00 0.00 C ATOM 163 C ASP A 12 -12.440 11.469 1.509 1.00 0.00 C ATOM 164 O ASP A 12 -12.829 11.882 2.602 1.00 0.00 O ATOM 165 CB ASP A 12 -12.411 9.012 2.205 1.00 0.00 C ATOM 166 CG ASP A 12 -12.039 7.605 1.710 1.00 0.00 C ATOM 167 OD1 ASP A 12 -12.783 7.070 0.849 1.00 0.00 O ATOM 168 OD2 ASP A 12 -11.046 7.017 2.201 1.00 0.00 O ATOM 0 HA ASP A 12 -11.816 9.807 0.324 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.116 9.119 3.249 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -13.493 9.136 2.165 1.00 0.00 H new ATOM 173 N ASP A 13 -12.622 12.172 0.389 1.00 0.00 N ATOM 174 CA ASP A 13 -13.234 13.507 0.353 1.00 0.00 C ATOM 175 C ASP A 13 -14.703 13.491 0.811 1.00 0.00 C ATOM 176 O ASP A 13 -15.160 14.445 1.438 1.00 0.00 O ATOM 177 CB ASP A 13 -13.076 14.123 -1.047 1.00 0.00 C ATOM 178 CG ASP A 13 -13.962 13.454 -2.112 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.612 12.343 -2.578 1.00 0.00 O ATOM 180 OD2 ASP A 13 -14.999 14.051 -2.490 1.00 0.00 O ATOM 0 H ASP A 13 -12.346 11.828 -0.531 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.705 14.137 1.068 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -13.318 15.185 -0.998 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -12.033 14.048 -1.353 1.00 0.00 H new ATOM 185 N GLU A 14 -15.412 12.379 0.580 1.00 0.00 N ATOM 186 CA GLU A 14 -16.752 12.132 1.118 1.00 0.00 C ATOM 187 C GLU A 14 -16.719 11.993 2.650 1.00 0.00 C ATOM 188 O GLU A 14 -17.530 12.608 3.341 1.00 0.00 O ATOM 189 CB GLU A 14 -17.343 10.891 0.430 1.00 0.00 C ATOM 190 CG GLU A 14 -18.798 10.611 0.828 1.00 0.00 C ATOM 191 CD GLU A 14 -19.415 9.525 -0.066 1.00 0.00 C ATOM 192 OE1 GLU A 14 -18.950 8.360 -0.010 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.360 9.831 -0.833 1.00 0.00 O ATOM 0 H GLU A 14 -15.063 11.613 0.004 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.397 12.985 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.288 11.023 -0.651 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.733 10.022 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.839 10.295 1.870 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.383 11.527 0.749 1.00 0.00 H new ATOM 200 N ALA A 15 -15.735 11.265 3.200 1.00 0.00 N ATOM 201 CA ALA A 15 -15.533 11.177 4.645 1.00 0.00 C ATOM 202 C ALA A 15 -15.180 12.546 5.241 1.00 0.00 C ATOM 203 O ALA A 15 -15.814 12.958 6.210 1.00 0.00 O ATOM 204 CB ALA A 15 -14.459 10.131 4.953 1.00 0.00 C ATOM 0 H ALA A 15 -15.063 10.725 2.655 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.465 10.861 5.113 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.311 10.068 6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.777 9.160 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.523 10.419 4.474 1.00 0.00 H new ATOM 210 N VAL A 16 -14.238 13.283 4.640 1.00 0.00 N ATOM 211 CA VAL A 16 -13.899 14.655 5.064 1.00 0.00 C ATOM 212 C VAL A 16 -15.154 15.540 5.094 1.00 0.00 C ATOM 213 O VAL A 16 -15.418 16.183 6.108 1.00 0.00 O ATOM 214 CB VAL A 16 -12.794 15.284 4.179 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.588 16.778 4.472 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.448 14.569 4.387 1.00 0.00 C ATOM 0 H VAL A 16 -13.688 12.950 3.848 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.497 14.592 6.075 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.133 15.167 3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.803 17.171 3.826 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.517 17.317 4.284 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.298 16.908 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.690 15.030 3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.149 14.653 5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.550 13.517 4.123 1.00 0.00 H new ATOM 226 N LYS A 17 -15.981 15.522 4.040 1.00 0.00 N ATOM 227 CA LYS A 17 -17.253 16.255 3.989 1.00 0.00 C ATOM 228 C LYS A 17 -18.229 15.816 5.099 1.00 0.00 C ATOM 229 O LYS A 17 -18.786 16.673 5.786 1.00 0.00 O ATOM 230 CB LYS A 17 -17.855 16.100 2.580 1.00 0.00 C ATOM 231 CG LYS A 17 -19.133 16.939 2.395 1.00 0.00 C ATOM 232 CD LYS A 17 -19.628 16.967 0.942 1.00 0.00 C ATOM 233 CE LYS A 17 -20.044 15.575 0.437 1.00 0.00 C ATOM 234 NZ LYS A 17 -20.599 15.634 -0.943 1.00 0.00 N ATOM 0 H LYS A 17 -15.784 14.993 3.191 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.064 17.311 4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.116 16.399 1.837 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -18.083 15.050 2.398 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.920 16.537 3.033 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -18.942 17.959 2.728 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -20.476 17.647 0.863 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -18.841 17.363 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -19.182 14.909 0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.788 15.151 1.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.868 14.678 -1.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.437 16.250 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -19.880 16.016 -1.590 1.00 0.00 H new ATOM 248 N GLU A 18 -18.376 14.510 5.346 1.00 0.00 N ATOM 249 CA GLU A 18 -19.192 14.002 6.454 1.00 0.00 C ATOM 250 C GLU A 18 -18.642 14.418 7.831 1.00 0.00 C ATOM 251 O GLU A 18 -19.426 14.852 8.670 1.00 0.00 O ATOM 252 CB GLU A 18 -19.382 12.480 6.359 1.00 0.00 C ATOM 253 CG GLU A 18 -20.393 12.105 5.269 1.00 0.00 C ATOM 254 CD GLU A 18 -20.752 10.613 5.337 1.00 0.00 C ATOM 255 OE1 GLU A 18 -20.068 9.788 4.688 1.00 0.00 O ATOM 256 OE2 GLU A 18 -21.738 10.266 6.032 1.00 0.00 O ATOM 0 H GLU A 18 -17.936 13.779 4.787 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.173 14.467 6.358 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.424 12.006 6.146 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.722 12.094 7.320 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -21.296 12.705 5.384 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -19.978 12.338 4.288 1.00 0.00 H new ATOM 263 N VAL A 19 -17.322 14.395 8.060 1.00 0.00 N ATOM 264 CA VAL A 19 -16.709 14.943 9.290 1.00 0.00 C ATOM 265 C VAL A 19 -17.087 16.418 9.469 1.00 0.00 C ATOM 266 O VAL A 19 -17.471 16.807 10.568 1.00 0.00 O ATOM 267 CB VAL A 19 -15.171 14.796 9.321 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.583 15.364 10.627 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.692 13.340 9.223 1.00 0.00 C ATOM 0 H VAL A 19 -16.647 13.999 7.405 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.107 14.353 10.116 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.826 15.350 8.448 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.499 15.246 10.620 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.833 16.422 10.708 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -15.001 14.826 11.478 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.603 13.313 9.251 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.091 12.769 10.061 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.042 12.904 8.287 1.00 0.00 H new ATOM 279 N CYS A 20 -17.040 17.233 8.409 1.00 0.00 N ATOM 280 CA CYS A 20 -17.353 18.664 8.487 1.00 0.00 C ATOM 281 C CYS A 20 -18.760 18.942 9.045 1.00 0.00 C ATOM 282 O CYS A 20 -18.906 19.809 9.908 1.00 0.00 O ATOM 283 CB CYS A 20 -17.149 19.318 7.112 1.00 0.00 C ATOM 284 SG CYS A 20 -15.393 19.260 6.669 1.00 0.00 S ATOM 0 H CYS A 20 -16.784 16.919 7.473 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.662 19.113 9.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -17.742 18.799 6.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.495 20.351 7.134 1.00 0.00 H new ATOM 0 HG CYS A 20 -15.062 18.040 6.365 1.00 0.00 H new ATOM 290 N GLU A 21 -19.777 18.191 8.610 1.00 0.00 N ATOM 291 CA GLU A 21 -21.155 18.361 9.090 1.00 0.00 C ATOM 292 C GLU A 21 -21.445 17.627 10.418 1.00 0.00 C ATOM 293 O GLU A 21 -22.191 18.149 11.249 1.00 0.00 O ATOM 294 CB GLU A 21 -22.171 17.984 7.995 1.00 0.00 C ATOM 295 CG GLU A 21 -22.130 16.519 7.537 1.00 0.00 C ATOM 296 CD GLU A 21 -23.178 16.259 6.448 1.00 0.00 C ATOM 297 OE1 GLU A 21 -24.355 15.984 6.787 1.00 0.00 O ATOM 298 OE2 GLU A 21 -22.835 16.322 5.243 1.00 0.00 O ATOM 0 H GLU A 21 -19.670 17.450 7.917 1.00 0.00 H new ATOM 0 HA GLU A 21 -21.270 19.421 9.316 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -23.174 18.205 8.361 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -22.000 18.623 7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -21.137 16.280 7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -22.312 15.862 8.388 1.00 0.00 H new ATOM 305 N LYS A 22 -20.855 16.449 10.658 1.00 0.00 N ATOM 306 CA LYS A 22 -21.136 15.636 11.856 1.00 0.00 C ATOM 307 C LYS A 22 -20.387 16.153 13.102 1.00 0.00 C ATOM 308 O LYS A 22 -20.961 16.240 14.191 1.00 0.00 O ATOM 309 CB LYS A 22 -20.798 14.165 11.534 1.00 0.00 C ATOM 310 CG LYS A 22 -21.516 13.126 12.418 1.00 0.00 C ATOM 311 CD LYS A 22 -20.718 12.659 13.646 1.00 0.00 C ATOM 312 CE LYS A 22 -21.622 11.807 14.550 1.00 0.00 C ATOM 313 NZ LYS A 22 -20.906 11.329 15.765 1.00 0.00 N ATOM 0 H LYS A 22 -20.169 16.030 10.030 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.193 15.715 12.108 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.049 13.969 10.492 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.722 14.024 11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -22.461 13.550 12.757 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -21.758 12.256 11.807 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -19.851 12.079 13.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -20.342 13.520 14.198 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -22.491 12.393 14.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -21.993 10.950 13.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -21.552 10.758 16.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -20.091 10.748 15.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -20.574 12.146 16.316 1.00 0.00 H new ATOM 327 N PHE A 23 -19.110 16.515 12.928 1.00 0.00 N ATOM 328 CA PHE A 23 -18.240 17.100 13.957 1.00 0.00 C ATOM 329 C PHE A 23 -18.430 18.626 14.112 1.00 0.00 C ATOM 330 O PHE A 23 -18.118 19.166 15.171 1.00 0.00 O ATOM 331 CB PHE A 23 -16.789 16.757 13.585 1.00 0.00 C ATOM 332 CG PHE A 23 -15.806 16.857 14.728 1.00 0.00 C ATOM 333 CD1 PHE A 23 -15.622 15.755 15.581 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.066 18.036 14.934 1.00 0.00 C ATOM 335 CE1 PHE A 23 -14.689 15.824 16.627 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.138 18.107 15.987 1.00 0.00 C ATOM 337 CZ PHE A 23 -13.948 17.003 16.835 1.00 0.00 C ATOM 0 H PHE A 23 -18.636 16.404 12.032 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.504 16.679 14.927 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -16.760 15.743 13.186 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.465 17.424 12.786 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -16.199 14.854 15.431 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.211 18.886 14.283 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -14.539 14.972 17.273 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.570 19.012 16.145 1.00 0.00 H new ATOM 0 HZ PHE A 23 -13.235 17.059 17.644 1.00 0.00 H new ATOM 347 N GLU A 24 -18.939 19.298 13.068 1.00 0.00 N ATOM 348 CA GLU A 24 -19.194 20.749 12.984 1.00 0.00 C ATOM 349 C GLU A 24 -17.872 21.539 12.884 1.00 0.00 C ATOM 350 O GLU A 24 -17.440 22.210 13.830 1.00 0.00 O ATOM 351 CB GLU A 24 -20.125 21.271 14.100 1.00 0.00 C ATOM 352 CG GLU A 24 -21.494 20.575 14.104 1.00 0.00 C ATOM 353 CD GLU A 24 -22.421 21.192 15.161 1.00 0.00 C ATOM 354 OE1 GLU A 24 -23.133 22.180 14.851 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.451 20.696 16.313 1.00 0.00 O ATOM 0 H GLU A 24 -19.200 18.817 12.207 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.745 20.921 12.060 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.644 21.123 15.067 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -20.268 22.344 13.976 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.952 20.660 13.119 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.365 19.511 14.305 1.00 0.00 H new ATOM 362 N CYS A 25 -17.218 21.440 11.722 1.00 0.00 N ATOM 363 CA CYS A 25 -15.874 21.968 11.437 1.00 0.00 C ATOM 364 C CYS A 25 -15.636 22.177 9.921 1.00 0.00 C ATOM 365 O CYS A 25 -16.529 21.915 9.109 1.00 0.00 O ATOM 366 CB CYS A 25 -14.833 21.034 12.085 1.00 0.00 C ATOM 367 SG CYS A 25 -14.824 19.421 11.251 1.00 0.00 S ATOM 0 H CYS A 25 -17.628 20.968 10.916 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.773 22.962 11.874 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.843 21.486 12.027 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -15.061 20.902 13.143 1.00 0.00 H new ATOM 0 HG CYS A 25 -14.483 18.496 12.099 1.00 0.00 H new ATOM 373 N THR A 26 -14.446 22.662 9.540 1.00 0.00 N ATOM 374 CA THR A 26 -14.032 22.923 8.146 1.00 0.00 C ATOM 375 C THR A 26 -13.099 21.834 7.619 1.00 0.00 C ATOM 376 O THR A 26 -12.376 21.194 8.385 1.00 0.00 O ATOM 377 CB THR A 26 -13.375 24.304 8.005 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.194 24.362 8.763 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.298 25.440 8.454 1.00 0.00 C ATOM 0 H THR A 26 -13.716 22.893 10.214 1.00 0.00 H new ATOM 0 HA THR A 26 -14.938 22.911 7.540 1.00 0.00 H new ATOM 0 HB THR A 26 -13.157 24.437 6.945 1.00 0.00 H new ATOM 0 HG1 THR A 26 -12.417 24.517 9.705 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.785 26.394 8.334 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.203 25.435 7.846 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.564 25.300 9.502 1.00 0.00 H new ATOM 387 N GLU A 27 -13.067 21.660 6.293 1.00 0.00 N ATOM 388 CA GLU A 27 -12.258 20.625 5.631 1.00 0.00 C ATOM 389 C GLU A 27 -10.781 20.753 6.016 1.00 0.00 C ATOM 390 O GLU A 27 -10.145 19.760 6.362 1.00 0.00 O ATOM 391 CB GLU A 27 -12.402 20.707 4.101 1.00 0.00 C ATOM 392 CG GLU A 27 -13.836 20.504 3.595 1.00 0.00 C ATOM 393 CD GLU A 27 -13.890 20.607 2.065 1.00 0.00 C ATOM 394 OE1 GLU A 27 -13.694 19.578 1.375 1.00 0.00 O ATOM 395 OE2 GLU A 27 -14.134 21.720 1.539 1.00 0.00 O ATOM 0 H GLU A 27 -13.604 22.235 5.644 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.628 19.657 5.968 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.044 21.680 3.765 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.758 19.955 3.645 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.204 19.528 3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.493 21.252 4.038 1.00 0.00 H new ATOM 402 N SER A 28 -10.250 21.979 6.052 1.00 0.00 N ATOM 403 CA SER A 28 -8.855 22.256 6.418 1.00 0.00 C ATOM 404 C SER A 28 -8.499 21.769 7.833 1.00 0.00 C ATOM 405 O SER A 28 -7.378 21.311 8.051 1.00 0.00 O ATOM 406 CB SER A 28 -8.580 23.767 6.320 1.00 0.00 C ATOM 407 OG SER A 28 -8.925 24.279 5.038 1.00 0.00 O ATOM 0 H SER A 28 -10.783 22.819 5.825 1.00 0.00 H new ATOM 0 HA SER A 28 -8.230 21.704 5.715 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.149 24.292 7.087 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.525 23.959 6.518 1.00 0.00 H new ATOM 0 HG SER A 28 -8.740 25.241 5.009 1.00 0.00 H new ATOM 413 N GLU A 29 -9.444 21.812 8.783 1.00 0.00 N ATOM 414 CA GLU A 29 -9.243 21.289 10.140 1.00 0.00 C ATOM 415 C GLU A 29 -9.209 19.754 10.131 1.00 0.00 C ATOM 416 O GLU A 29 -8.340 19.154 10.767 1.00 0.00 O ATOM 417 CB GLU A 29 -10.355 21.782 11.079 1.00 0.00 C ATOM 418 CG GLU A 29 -10.293 23.290 11.344 1.00 0.00 C ATOM 419 CD GLU A 29 -11.584 23.768 12.022 1.00 0.00 C ATOM 420 OE1 GLU A 29 -12.616 23.888 11.317 1.00 0.00 O ATOM 421 OE2 GLU A 29 -11.568 24.025 13.248 1.00 0.00 O ATOM 0 H GLU A 29 -10.370 22.211 8.631 1.00 0.00 H new ATOM 0 HA GLU A 29 -8.284 21.658 10.505 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.324 21.535 10.646 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.284 21.249 12.027 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.436 23.519 11.977 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.148 23.825 10.405 1.00 0.00 H new ATOM 428 N VAL A 30 -10.110 19.114 9.375 1.00 0.00 N ATOM 429 CA VAL A 30 -10.145 17.646 9.233 1.00 0.00 C ATOM 430 C VAL A 30 -8.857 17.135 8.581 1.00 0.00 C ATOM 431 O VAL A 30 -8.224 16.217 9.103 1.00 0.00 O ATOM 432 CB VAL A 30 -11.368 17.167 8.423 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.435 15.632 8.365 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.674 17.699 9.030 1.00 0.00 C ATOM 0 H VAL A 30 -10.836 19.595 8.844 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.230 17.233 10.238 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.252 17.558 7.412 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.308 15.327 7.787 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.533 15.246 7.890 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.512 15.233 9.376 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.520 17.346 8.440 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.772 17.340 10.055 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.659 18.789 9.027 1.00 0.00 H new ATOM 444 N MET A 31 -8.444 17.757 7.471 1.00 0.00 N ATOM 445 CA MET A 31 -7.215 17.405 6.758 1.00 0.00 C ATOM 446 C MET A 31 -5.961 17.670 7.598 1.00 0.00 C ATOM 447 O MET A 31 -5.056 16.844 7.570 1.00 0.00 O ATOM 448 CB MET A 31 -7.146 18.147 5.414 1.00 0.00 C ATOM 449 CG MET A 31 -8.263 17.688 4.464 1.00 0.00 C ATOM 450 SD MET A 31 -8.176 18.355 2.781 1.00 0.00 S ATOM 451 CE MET A 31 -6.782 17.397 2.129 1.00 0.00 C ATOM 0 H MET A 31 -8.959 18.525 7.040 1.00 0.00 H new ATOM 0 HA MET A 31 -7.243 16.332 6.566 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.229 19.220 5.584 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.176 17.972 4.949 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.243 16.600 4.407 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.223 17.967 4.898 1.00 0.00 H new ATOM 0 HE1 MET A 31 -6.672 17.594 1.063 1.00 0.00 H new ATOM 0 HE2 MET A 31 -5.868 17.686 2.647 1.00 0.00 H new ATOM 0 HE3 MET A 31 -6.967 16.334 2.285 1.00 0.00 H new ATOM 461 N ASN A 32 -5.906 18.746 8.392 1.00 0.00 N ATOM 462 CA ASN A 32 -4.745 19.056 9.233 1.00 0.00 C ATOM 463 C ASN A 32 -4.349 17.875 10.136 1.00 0.00 C ATOM 464 O ASN A 32 -3.216 17.404 10.057 1.00 0.00 O ATOM 465 CB ASN A 32 -5.007 20.328 10.054 1.00 0.00 C ATOM 466 CG ASN A 32 -3.859 20.621 11.018 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.797 21.081 10.619 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.021 20.321 12.297 1.00 0.00 N ATOM 0 H ASN A 32 -6.664 19.425 8.469 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.897 19.238 8.573 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.143 21.175 9.381 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.934 20.215 10.615 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.258 20.473 12.957 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.909 19.938 12.623 1.00 0.00 H new ATOM 475 N SER A 33 -5.264 17.338 10.946 1.00 0.00 N ATOM 476 CA SER A 33 -4.930 16.234 11.865 1.00 0.00 C ATOM 477 C SER A 33 -4.601 14.907 11.153 1.00 0.00 C ATOM 478 O SER A 33 -3.984 14.024 11.750 1.00 0.00 O ATOM 479 CB SER A 33 -6.051 16.009 12.884 1.00 0.00 C ATOM 480 OG SER A 33 -6.296 17.196 13.616 1.00 0.00 O ATOM 0 H SER A 33 -6.236 17.643 10.989 1.00 0.00 H new ATOM 0 HA SER A 33 -4.021 16.550 12.377 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.960 15.696 12.371 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.776 15.204 13.565 1.00 0.00 H new ATOM 0 HG SER A 33 -6.993 17.030 14.284 1.00 0.00 H new ATOM 486 N LEU A 34 -4.973 14.777 9.874 1.00 0.00 N ATOM 487 CA LEU A 34 -4.663 13.620 9.031 1.00 0.00 C ATOM 488 C LEU A 34 -3.331 13.785 8.271 1.00 0.00 C ATOM 489 O LEU A 34 -2.728 12.783 7.881 1.00 0.00 O ATOM 490 CB LEU A 34 -5.849 13.412 8.065 1.00 0.00 C ATOM 491 CG LEU A 34 -7.167 13.011 8.762 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.338 13.131 7.778 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.110 11.582 9.321 1.00 0.00 C ATOM 0 H LEU A 34 -5.512 15.493 9.386 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.529 12.739 9.659 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.013 14.332 7.504 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.584 12.641 7.342 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.314 13.693 9.600 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.264 12.846 8.278 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.416 14.161 7.429 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.167 12.471 6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.058 11.342 9.803 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.928 10.880 8.507 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.303 11.509 10.050 1.00 0.00 H new ATOM 505 N TYR A 35 -2.864 15.025 8.066 1.00 0.00 N ATOM 506 CA TYR A 35 -1.712 15.357 7.208 1.00 0.00 C ATOM 507 C TYR A 35 -0.481 15.864 7.989 1.00 0.00 C ATOM 508 O TYR A 35 0.654 15.513 7.656 1.00 0.00 O ATOM 509 CB TYR A 35 -2.177 16.411 6.191 1.00 0.00 C ATOM 510 CG TYR A 35 -1.316 16.514 4.949 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.199 17.370 4.915 1.00 0.00 C ATOM 512 CD2 TYR A 35 -1.657 15.764 3.807 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.586 17.464 3.750 1.00 0.00 C ATOM 514 CE2 TYR A 35 -0.880 15.854 2.641 1.00 0.00 C ATOM 515 CZ TYR A 35 0.256 16.694 2.612 1.00 0.00 C ATOM 516 OH TYR A 35 1.030 16.761 1.494 1.00 0.00 O ATOM 0 H TYR A 35 -3.285 15.846 8.501 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.380 14.443 6.715 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.199 16.180 5.890 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.201 17.384 6.682 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.057 17.956 5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -2.521 15.116 3.828 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.440 18.124 3.726 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.151 15.281 1.766 1.00 0.00 H new ATOM 0 HH TYR A 35 0.663 16.168 0.806 1.00 0.00 H new ATOM 570 N GLN A 40 -4.649 10.270 16.379 1.00 0.00 N ATOM 571 CA GLN A 40 -5.288 10.172 17.699 1.00 0.00 C ATOM 572 C GLN A 40 -6.028 11.467 18.101 1.00 0.00 C ATOM 573 O GLN A 40 -6.747 11.479 19.103 1.00 0.00 O ATOM 574 CB GLN A 40 -4.220 9.824 18.748 1.00 0.00 C ATOM 575 CG GLN A 40 -3.579 8.443 18.517 1.00 0.00 C ATOM 576 CD GLN A 40 -2.311 8.260 19.353 1.00 0.00 C ATOM 577 OE1 GLN A 40 -2.279 7.559 20.358 1.00 0.00 O ATOM 578 NE2 GLN A 40 -1.220 8.893 18.971 1.00 0.00 N ATOM 0 HA GLN A 40 -6.042 9.386 17.647 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.442 10.587 18.733 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.671 9.848 19.740 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.297 7.662 18.769 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.338 8.326 17.460 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.236 9.479 18.136 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.359 8.797 19.510 1.00 0.00 H new ATOM 587 N ASP A 41 -5.870 12.557 17.341 1.00 0.00 N ATOM 588 CA ASP A 41 -6.628 13.799 17.516 1.00 0.00 C ATOM 589 C ASP A 41 -8.112 13.624 17.136 1.00 0.00 C ATOM 590 O ASP A 41 -8.451 12.880 16.214 1.00 0.00 O ATOM 591 CB ASP A 41 -5.975 14.907 16.683 1.00 0.00 C ATOM 592 CG ASP A 41 -6.772 16.211 16.766 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.657 16.921 17.792 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.535 16.487 15.811 1.00 0.00 O ATOM 0 H ASP A 41 -5.199 12.600 16.574 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.606 14.075 18.570 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.958 15.078 17.035 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.903 14.588 15.643 1.00 0.00 H new ATOM 599 N GLN A 42 -9.003 14.348 17.824 1.00 0.00 N ATOM 600 CA GLN A 42 -10.457 14.199 17.698 1.00 0.00 C ATOM 601 C GLN A 42 -10.970 14.359 16.256 1.00 0.00 C ATOM 602 O GLN A 42 -11.880 13.629 15.871 1.00 0.00 O ATOM 603 CB GLN A 42 -11.167 15.195 18.633 1.00 0.00 C ATOM 604 CG GLN A 42 -10.885 14.937 20.127 1.00 0.00 C ATOM 605 CD GLN A 42 -11.718 15.853 21.030 1.00 0.00 C ATOM 606 OE1 GLN A 42 -12.707 15.455 21.634 1.00 0.00 O ATOM 607 NE2 GLN A 42 -11.366 17.120 21.152 1.00 0.00 N ATOM 0 H GLN A 42 -8.729 15.066 18.495 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.693 13.176 17.991 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.852 16.207 18.381 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.242 15.143 18.459 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -11.105 13.896 20.364 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -9.825 15.093 20.329 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.546 17.471 20.658 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -11.914 17.747 21.741 1.00 0.00 H new ATOM 616 N LEU A 43 -10.373 15.231 15.429 1.00 0.00 N ATOM 617 CA LEU A 43 -10.763 15.412 14.019 1.00 0.00 C ATOM 618 C LEU A 43 -10.381 14.205 13.147 1.00 0.00 C ATOM 619 O LEU A 43 -11.125 13.834 12.239 1.00 0.00 O ATOM 620 CB LEU A 43 -10.112 16.707 13.494 1.00 0.00 C ATOM 621 CG LEU A 43 -10.765 17.984 14.061 1.00 0.00 C ATOM 622 CD1 LEU A 43 -9.762 19.142 14.122 1.00 0.00 C ATOM 623 CD2 LEU A 43 -11.971 18.390 13.198 1.00 0.00 C ATOM 0 H LEU A 43 -9.603 15.834 15.719 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.849 15.491 13.962 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.052 16.704 13.749 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.178 16.725 12.406 1.00 0.00 H new ATOM 0 HG LEU A 43 -11.099 17.766 15.075 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.253 20.028 14.526 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -8.926 18.866 14.764 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -9.393 19.357 13.119 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.424 19.293 13.608 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.640 18.581 12.177 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.705 17.584 13.196 1.00 0.00 H new ATOM 635 N ALA A 44 -9.248 13.557 13.440 1.00 0.00 N ATOM 636 CA ALA A 44 -8.823 12.327 12.768 1.00 0.00 C ATOM 637 C ALA A 44 -9.562 11.085 13.307 1.00 0.00 C ATOM 638 O ALA A 44 -9.931 10.200 12.533 1.00 0.00 O ATOM 639 CB ALA A 44 -7.306 12.200 12.922 1.00 0.00 C ATOM 0 H ALA A 44 -8.596 13.875 14.157 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.081 12.383 11.711 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.965 11.290 12.429 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.821 13.063 12.467 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.050 12.157 13.981 1.00 0.00 H new ATOM 645 N VAL A 45 -9.845 11.046 14.611 1.00 0.00 N ATOM 646 CA VAL A 45 -10.717 10.036 15.237 1.00 0.00 C ATOM 647 C VAL A 45 -12.129 10.117 14.642 1.00 0.00 C ATOM 648 O VAL A 45 -12.676 9.079 14.280 1.00 0.00 O ATOM 649 CB VAL A 45 -10.730 10.175 16.775 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.806 9.316 17.461 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.361 9.779 17.358 1.00 0.00 C ATOM 0 H VAL A 45 -9.472 11.723 15.276 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.314 9.047 15.018 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.959 11.222 16.973 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.756 9.464 18.540 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.791 9.610 17.099 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.634 8.265 17.231 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.384 9.882 18.443 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.139 8.744 17.096 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.589 10.430 16.948 1.00 0.00 H new ATOM 661 N ALA A 46 -12.690 11.319 14.447 1.00 0.00 N ATOM 662 CA ALA A 46 -13.956 11.519 13.734 1.00 0.00 C ATOM 663 C ALA A 46 -13.904 10.950 12.310 1.00 0.00 C ATOM 664 O ALA A 46 -14.769 10.162 11.946 1.00 0.00 O ATOM 665 CB ALA A 46 -14.304 13.012 13.748 1.00 0.00 C ATOM 0 H ALA A 46 -12.272 12.187 14.784 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.746 10.969 14.244 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.244 13.171 13.220 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.404 13.353 14.779 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.511 13.575 13.255 1.00 0.00 H new ATOM 671 N TYR A 47 -12.865 11.260 11.529 1.00 0.00 N ATOM 672 CA TYR A 47 -12.651 10.696 10.186 1.00 0.00 C ATOM 673 C TYR A 47 -12.608 9.156 10.191 1.00 0.00 C ATOM 674 O TYR A 47 -13.301 8.520 9.397 1.00 0.00 O ATOM 675 CB TYR A 47 -11.386 11.332 9.598 1.00 0.00 C ATOM 676 CG TYR A 47 -10.923 10.801 8.255 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.404 11.369 7.058 1.00 0.00 C ATOM 678 CD2 TYR A 47 -9.931 9.801 8.207 1.00 0.00 C ATOM 679 CE1 TYR A 47 -10.882 10.951 5.818 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.406 9.379 6.971 1.00 0.00 C ATOM 681 CZ TYR A 47 -9.878 9.957 5.773 1.00 0.00 C ATOM 682 OH TYR A 47 -9.381 9.541 4.577 1.00 0.00 O ATOM 0 H TYR A 47 -12.138 11.917 11.812 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.501 10.938 9.547 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.557 12.404 9.500 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.575 11.203 10.314 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -12.174 12.126 7.091 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.572 9.356 9.123 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -11.249 11.390 4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.644 8.615 6.939 1.00 0.00 H new ATOM 0 HH TYR A 47 -9.903 9.939 3.849 1.00 0.00 H new ATOM 692 N HIS A 48 -11.884 8.538 11.129 1.00 0.00 N ATOM 693 CA HIS A 48 -11.842 7.077 11.277 1.00 0.00 C ATOM 694 C HIS A 48 -13.230 6.476 11.613 1.00 0.00 C ATOM 695 O HIS A 48 -13.694 5.559 10.932 1.00 0.00 O ATOM 696 CB HIS A 48 -10.785 6.725 12.339 1.00 0.00 C ATOM 697 CG HIS A 48 -10.608 5.240 12.541 1.00 0.00 C ATOM 698 ND1 HIS A 48 -10.853 4.536 13.700 1.00 0.00 N ATOM 699 CD2 HIS A 48 -10.162 4.339 11.611 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.564 3.243 13.469 1.00 0.00 C ATOM 701 NE2 HIS A 48 -10.138 3.069 12.203 1.00 0.00 N ATOM 0 H HIS A 48 -11.309 9.036 11.809 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.561 6.630 10.323 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.829 7.161 12.048 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.068 7.182 13.287 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.877 4.568 10.595 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.660 2.453 14.199 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.856 2.192 11.765 1.00 0.00 H new ATOM 709 N LEU A 49 -13.925 7.026 12.619 1.00 0.00 N ATOM 710 CA LEU A 49 -15.258 6.581 13.056 1.00 0.00 C ATOM 711 C LEU A 49 -16.332 6.812 11.982 1.00 0.00 C ATOM 712 O LEU A 49 -17.252 6.009 11.849 1.00 0.00 O ATOM 713 CB LEU A 49 -15.629 7.305 14.370 1.00 0.00 C ATOM 714 CG LEU A 49 -15.220 6.573 15.668 1.00 0.00 C ATOM 715 CD1 LEU A 49 -13.746 6.139 15.729 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.533 7.477 16.873 1.00 0.00 C ATOM 0 H LEU A 49 -13.569 7.811 13.165 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.219 5.505 13.226 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.163 8.290 14.366 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.707 7.463 14.386 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.801 5.651 15.688 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -13.554 5.634 16.676 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.533 5.458 14.905 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.105 7.017 15.649 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.247 6.968 17.794 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.973 8.408 16.784 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -16.600 7.696 16.896 1.00 0.00 H new ATOM 728 N ILE A 50 -16.221 7.883 11.195 1.00 0.00 N ATOM 729 CA ILE A 50 -17.139 8.184 10.083 1.00 0.00 C ATOM 730 C ILE A 50 -16.877 7.272 8.879 1.00 0.00 C ATOM 731 O ILE A 50 -17.828 6.881 8.214 1.00 0.00 O ATOM 732 CB ILE A 50 -17.098 9.700 9.777 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.854 10.413 10.929 1.00 0.00 C ATOM 734 CG2 ILE A 50 -17.710 10.069 8.415 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.696 11.932 10.943 1.00 0.00 C ATOM 0 H ILE A 50 -15.483 8.578 11.309 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.166 7.958 10.369 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.058 10.020 9.714 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -18.914 10.171 10.856 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.501 10.015 11.880 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.647 11.147 8.268 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.163 9.562 7.621 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -18.755 9.760 8.390 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.257 12.348 11.780 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.642 12.187 11.050 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.077 12.346 10.009 1.00 0.00 H new ATOM 747 N ILE A 51 -15.636 6.845 8.634 1.00 0.00 N ATOM 748 CA ILE A 51 -15.327 5.801 7.634 1.00 0.00 C ATOM 749 C ILE A 51 -15.851 4.426 8.085 1.00 0.00 C ATOM 750 O ILE A 51 -16.332 3.660 7.251 1.00 0.00 O ATOM 751 CB ILE A 51 -13.816 5.840 7.280 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.571 7.079 6.393 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.342 4.568 6.555 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.102 7.385 6.087 1.00 0.00 C ATOM 0 H ILE A 51 -14.814 7.207 9.118 1.00 0.00 H new ATOM 0 HA ILE A 51 -15.858 6.004 6.704 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.243 5.895 8.205 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.100 6.941 5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -14.012 7.948 6.881 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.278 4.651 6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.513 3.701 7.193 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -13.899 4.450 5.626 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.039 8.273 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.565 7.561 7.019 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -11.655 6.539 5.566 1.00 0.00 H new ATOM 766 N ASP A 52 -15.820 4.095 9.377 1.00 0.00 N ATOM 767 CA ASP A 52 -16.496 2.901 9.912 1.00 0.00 C ATOM 768 C ASP A 52 -18.021 2.986 9.746 1.00 0.00 C ATOM 769 O ASP A 52 -18.642 2.039 9.264 1.00 0.00 O ATOM 770 CB ASP A 52 -16.121 2.704 11.385 1.00 0.00 C ATOM 771 CG ASP A 52 -16.585 1.331 11.893 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.956 0.313 11.518 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.557 1.276 12.683 1.00 0.00 O ATOM 0 H ASP A 52 -15.329 4.642 10.084 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.158 2.038 9.339 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -15.041 2.794 11.504 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.575 3.491 11.988 1.00 0.00 H new ATOM 778 N ASN A 53 -18.620 4.140 10.062 1.00 0.00 N ATOM 779 CA ASN A 53 -20.047 4.403 9.870 1.00 0.00 C ATOM 780 C ASN A 53 -20.453 4.222 8.392 1.00 0.00 C ATOM 781 O ASN A 53 -21.294 3.376 8.083 1.00 0.00 O ATOM 782 CB ASN A 53 -20.373 5.811 10.404 1.00 0.00 C ATOM 783 CG ASN A 53 -21.866 6.117 10.339 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.398 6.490 9.301 1.00 0.00 O ATOM 785 ND2 ASN A 53 -22.577 5.951 11.438 1.00 0.00 N ATOM 0 H ASN A 53 -18.116 4.930 10.465 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.635 3.678 10.434 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -20.030 5.896 11.435 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -19.825 6.554 9.824 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -23.580 6.134 11.429 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -22.123 5.640 12.297 1.00 0.00 H new ATOM 792 N ARG A 54 -19.783 4.947 7.486 1.00 0.00 N ATOM 793 CA ARG A 54 -19.975 4.967 6.024 1.00 0.00 C ATOM 794 C ARG A 54 -19.893 3.582 5.365 1.00 0.00 C ATOM 795 O ARG A 54 -20.640 3.306 4.426 1.00 0.00 O ATOM 796 CB ARG A 54 -18.912 5.929 5.463 1.00 0.00 C ATOM 797 CG ARG A 54 -18.854 6.099 3.939 1.00 0.00 C ATOM 798 CD ARG A 54 -17.754 7.119 3.607 1.00 0.00 C ATOM 799 NE ARG A 54 -17.507 7.208 2.158 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.375 7.004 1.499 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.266 6.577 2.066 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.366 7.259 0.214 1.00 0.00 N ATOM 0 H ARG A 54 -19.038 5.582 7.773 1.00 0.00 H new ATOM 0 HA ARG A 54 -20.986 5.303 5.795 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.078 6.911 5.906 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -17.934 5.587 5.802 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.643 5.144 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.816 6.442 3.559 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.041 8.099 3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.832 6.837 4.116 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.313 7.460 1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.247 6.384 3.067 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.426 6.439 1.504 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.211 7.602 -0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.514 7.115 -0.329 1.00 0.00 H new ATOM 816 N ARG A 55 -19.018 2.708 5.876 1.00 0.00 N ATOM 817 CA ARG A 55 -18.884 1.313 5.423 1.00 0.00 C ATOM 818 C ARG A 55 -19.905 0.373 6.082 1.00 0.00 C ATOM 819 O ARG A 55 -20.650 -0.314 5.385 1.00 0.00 O ATOM 820 CB ARG A 55 -17.460 0.803 5.710 1.00 0.00 C ATOM 821 CG ARG A 55 -16.397 1.460 4.812 1.00 0.00 C ATOM 822 CD ARG A 55 -14.985 0.986 5.192 1.00 0.00 C ATOM 823 NE ARG A 55 -14.641 1.382 6.571 1.00 0.00 N ATOM 824 CZ ARG A 55 -13.711 0.834 7.351 1.00 0.00 C ATOM 825 NH1 ARG A 55 -12.949 -0.158 6.938 1.00 0.00 N ATOM 826 NH2 ARG A 55 -13.530 1.282 8.573 1.00 0.00 N ATOM 0 H ARG A 55 -18.372 2.951 6.627 1.00 0.00 H new ATOM 0 HA ARG A 55 -19.081 1.308 4.351 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -17.215 0.994 6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -17.431 -0.277 5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -16.597 1.217 3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.458 2.544 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.925 -0.098 5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.258 1.408 4.498 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.171 2.157 6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.062 -0.529 5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.246 -0.555 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.102 2.050 8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.818 0.862 9.170 1.00 0.00 H new