USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=9 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 Set 1.1: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 1.22 (180deg=1.04) USER MOD Single : A 20 CYS SG : rot 151:sc= 0.616 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -16:sc= 0.548 USER MOD Single : A 31 MET CE :methyl -166:sc= 0 (180deg=-0.352) USER MOD Single : A 32 ASN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot -166:sc= 1.25 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= -0.027 X(o=-0.027,f=-0.083) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 53 ASN : amide:sc= 0.924 K(o=0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N ASP A 12 -10.189 10.884 1.298 1.00 0.00 N ATOM 162 CA ASP A 12 -11.533 10.811 0.712 1.00 0.00 C ATOM 163 C ASP A 12 -12.303 12.110 0.989 1.00 0.00 C ATOM 164 O ASP A 12 -12.658 12.424 2.133 1.00 0.00 O ATOM 165 CB ASP A 12 -12.312 9.588 1.224 1.00 0.00 C ATOM 166 CG ASP A 12 -13.426 9.157 0.261 1.00 0.00 C ATOM 167 OD1 ASP A 12 -14.135 10.033 -0.284 1.00 0.00 O ATOM 168 OD2 ASP A 12 -13.623 7.929 0.099 1.00 0.00 O ATOM 0 HA ASP A 12 -11.424 10.692 -0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -11.622 8.757 1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.746 9.819 2.197 1.00 0.00 H new ATOM 173 N ASP A 13 -12.596 12.846 -0.083 1.00 0.00 N ATOM 174 CA ASP A 13 -13.403 14.064 -0.043 1.00 0.00 C ATOM 175 C ASP A 13 -14.800 13.818 0.549 1.00 0.00 C ATOM 176 O ASP A 13 -15.320 14.701 1.224 1.00 0.00 O ATOM 177 CB ASP A 13 -13.502 14.634 -1.466 1.00 0.00 C ATOM 178 CG ASP A 13 -14.253 15.974 -1.504 1.00 0.00 C ATOM 179 OD1 ASP A 13 -13.691 16.986 -1.023 1.00 0.00 O ATOM 180 OD2 ASP A 13 -15.384 16.016 -2.047 1.00 0.00 O ATOM 0 H ASP A 13 -12.273 12.607 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 13 -12.916 14.784 0.615 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.499 14.770 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -14.011 13.916 -2.109 1.00 0.00 H new ATOM 185 N GLU A 14 -15.377 12.619 0.371 1.00 0.00 N ATOM 186 CA GLU A 14 -16.678 12.257 0.939 1.00 0.00 C ATOM 187 C GLU A 14 -16.598 12.014 2.451 1.00 0.00 C ATOM 188 O GLU A 14 -17.459 12.491 3.194 1.00 0.00 O ATOM 189 CB GLU A 14 -17.268 11.052 0.192 1.00 0.00 C ATOM 190 CG GLU A 14 -18.729 10.780 0.567 1.00 0.00 C ATOM 191 CD GLU A 14 -19.320 9.671 -0.314 1.00 0.00 C ATOM 192 OE1 GLU A 14 -19.076 8.476 -0.022 1.00 0.00 O ATOM 193 OE2 GLU A 14 -20.027 9.987 -1.302 1.00 0.00 O ATOM 0 H GLU A 14 -14.948 11.872 -0.175 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.353 13.102 0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -17.199 11.226 -0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.671 10.167 0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -18.792 10.490 1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -19.314 11.692 0.453 1.00 0.00 H new ATOM 200 N ALA A 15 -15.536 11.352 2.934 1.00 0.00 N ATOM 201 CA ALA A 15 -15.294 11.215 4.371 1.00 0.00 C ATOM 202 C ALA A 15 -15.120 12.596 5.018 1.00 0.00 C ATOM 203 O ALA A 15 -15.837 12.925 5.962 1.00 0.00 O ATOM 204 CB ALA A 15 -14.074 10.316 4.603 1.00 0.00 C ATOM 0 H ALA A 15 -14.833 10.904 2.347 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.155 10.744 4.845 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.895 10.215 5.673 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.260 9.332 4.172 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.199 10.761 4.129 1.00 0.00 H new ATOM 210 N VAL A 16 -14.228 13.432 4.484 1.00 0.00 N ATOM 211 CA VAL A 16 -13.965 14.769 5.055 1.00 0.00 C ATOM 212 C VAL A 16 -15.213 15.672 4.983 1.00 0.00 C ATOM 213 O VAL A 16 -15.499 16.376 5.952 1.00 0.00 O ATOM 214 CB VAL A 16 -12.731 15.429 4.399 1.00 0.00 C ATOM 215 CG1 VAL A 16 -12.520 16.862 4.908 1.00 0.00 C ATOM 216 CG2 VAL A 16 -11.464 14.614 4.713 1.00 0.00 C ATOM 0 H VAL A 16 -13.672 13.214 3.657 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.732 14.636 6.112 1.00 0.00 H new ATOM 0 HB VAL A 16 -12.913 15.455 3.325 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -11.644 17.294 4.425 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -13.398 17.464 4.674 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -12.369 16.846 5.987 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.601 15.088 4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.316 14.573 5.792 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -11.577 13.602 4.324 1.00 0.00 H new ATOM 226 N LYS A 17 -16.012 15.600 3.910 1.00 0.00 N ATOM 227 CA LYS A 17 -17.332 16.244 3.807 1.00 0.00 C ATOM 228 C LYS A 17 -18.275 15.794 4.936 1.00 0.00 C ATOM 229 O LYS A 17 -18.814 16.649 5.641 1.00 0.00 O ATOM 230 CB LYS A 17 -17.905 15.959 2.402 1.00 0.00 C ATOM 231 CG LYS A 17 -19.391 16.266 2.159 1.00 0.00 C ATOM 232 CD LYS A 17 -19.821 17.707 2.458 1.00 0.00 C ATOM 233 CE LYS A 17 -21.259 17.900 1.954 1.00 0.00 C ATOM 234 NZ LYS A 17 -21.902 19.104 2.542 1.00 0.00 N ATOM 0 H LYS A 17 -15.755 15.082 3.070 1.00 0.00 H new ATOM 0 HA LYS A 17 -17.229 17.322 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -17.322 16.531 1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -17.740 14.905 2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -19.625 16.043 1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -19.989 15.592 2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -19.765 17.905 3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -19.150 18.412 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.253 17.987 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -21.850 17.018 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -22.800 19.292 2.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -22.086 18.941 3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.270 19.923 2.433 1.00 0.00 H new ATOM 248 N GLU A 18 -18.421 14.485 5.164 1.00 0.00 N ATOM 249 CA GLU A 18 -19.217 13.967 6.284 1.00 0.00 C ATOM 250 C GLU A 18 -18.657 14.445 7.633 1.00 0.00 C ATOM 251 O GLU A 18 -19.402 15.039 8.405 1.00 0.00 O ATOM 252 CB GLU A 18 -19.322 12.434 6.230 1.00 0.00 C ATOM 253 CG GLU A 18 -20.211 11.921 5.089 1.00 0.00 C ATOM 254 CD GLU A 18 -21.684 12.318 5.279 1.00 0.00 C ATOM 255 OE1 GLU A 18 -22.366 11.726 6.150 1.00 0.00 O ATOM 256 OE2 GLU A 18 -22.170 13.212 4.546 1.00 0.00 O ATOM 0 H GLU A 18 -17.996 13.761 4.585 1.00 0.00 H new ATOM 0 HA GLU A 18 -20.226 14.368 6.188 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -18.323 12.013 6.119 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -19.717 12.071 7.179 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -19.848 12.319 4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -20.133 10.835 5.030 1.00 0.00 H new ATOM 263 N VAL A 19 -17.355 14.275 7.904 1.00 0.00 N ATOM 264 CA VAL A 19 -16.715 14.688 9.178 1.00 0.00 C ATOM 265 C VAL A 19 -16.957 16.169 9.488 1.00 0.00 C ATOM 266 O VAL A 19 -17.267 16.504 10.627 1.00 0.00 O ATOM 267 CB VAL A 19 -15.196 14.409 9.179 1.00 0.00 C ATOM 268 CG1 VAL A 19 -14.519 14.859 10.488 1.00 0.00 C ATOM 269 CG2 VAL A 19 -14.877 12.918 9.010 1.00 0.00 C ATOM 0 H VAL A 19 -16.705 13.845 7.246 1.00 0.00 H new ATOM 0 HA VAL A 19 -17.183 14.085 9.956 1.00 0.00 H new ATOM 0 HB VAL A 19 -14.811 14.980 8.334 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -13.452 14.641 10.439 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -14.665 15.931 10.623 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -14.960 14.324 11.329 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -13.797 12.774 9.017 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -15.324 12.355 9.830 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -15.284 12.564 8.063 1.00 0.00 H new ATOM 279 N CYS A 20 -16.849 17.049 8.486 1.00 0.00 N ATOM 280 CA CYS A 20 -17.046 18.493 8.640 1.00 0.00 C ATOM 281 C CYS A 20 -18.399 18.837 9.295 1.00 0.00 C ATOM 282 O CYS A 20 -18.416 19.549 10.301 1.00 0.00 O ATOM 283 CB CYS A 20 -16.862 19.136 7.251 1.00 0.00 C ATOM 284 SG CYS A 20 -17.154 20.923 7.370 1.00 0.00 S ATOM 0 H CYS A 20 -16.619 16.773 7.531 1.00 0.00 H new ATOM 0 HA CYS A 20 -16.307 18.902 9.329 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -15.855 18.945 6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -17.554 18.690 6.537 1.00 0.00 H new ATOM 0 HG CYS A 20 -16.452 21.539 6.465 1.00 0.00 H new ATOM 290 N GLU A 21 -19.511 18.300 8.786 1.00 0.00 N ATOM 291 CA GLU A 21 -20.858 18.620 9.289 1.00 0.00 C ATOM 292 C GLU A 21 -21.359 17.673 10.397 1.00 0.00 C ATOM 293 O GLU A 21 -22.102 18.107 11.278 1.00 0.00 O ATOM 294 CB GLU A 21 -21.849 18.724 8.121 1.00 0.00 C ATOM 295 CG GLU A 21 -22.077 17.433 7.328 1.00 0.00 C ATOM 296 CD GLU A 21 -23.026 17.704 6.150 1.00 0.00 C ATOM 297 OE1 GLU A 21 -22.585 18.302 5.139 1.00 0.00 O ATOM 298 OE2 GLU A 21 -24.222 17.332 6.233 1.00 0.00 O ATOM 0 H GLU A 21 -19.508 17.632 8.015 1.00 0.00 H new ATOM 0 HA GLU A 21 -20.787 19.592 9.777 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -22.808 19.063 8.511 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -21.494 19.493 7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -21.126 17.050 6.959 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -22.499 16.666 7.978 1.00 0.00 H new ATOM 305 N LYS A 22 -20.934 16.403 10.413 1.00 0.00 N ATOM 306 CA LYS A 22 -21.299 15.424 11.451 1.00 0.00 C ATOM 307 C LYS A 22 -20.621 15.738 12.800 1.00 0.00 C ATOM 308 O LYS A 22 -21.268 15.676 13.849 1.00 0.00 O ATOM 309 CB LYS A 22 -20.911 14.028 10.923 1.00 0.00 C ATOM 310 CG LYS A 22 -21.213 12.831 11.846 1.00 0.00 C ATOM 311 CD LYS A 22 -22.689 12.607 12.202 1.00 0.00 C ATOM 312 CE LYS A 22 -23.585 12.486 10.957 1.00 0.00 C ATOM 313 NZ LYS A 22 -24.981 12.112 11.317 1.00 0.00 N ATOM 0 H LYS A 22 -20.318 16.019 9.696 1.00 0.00 H new ATOM 0 HA LYS A 22 -22.370 15.466 11.648 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -21.427 13.867 9.976 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -19.843 14.030 10.707 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -20.834 11.927 11.370 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -20.653 12.962 12.772 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -22.781 11.701 12.801 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -23.040 13.434 12.819 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -23.590 13.434 10.418 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -23.170 11.738 10.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -25.555 12.040 10.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -24.979 11.196 11.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -25.385 12.839 11.941 1.00 0.00 H new ATOM 327 N PHE A 23 -19.327 16.087 12.766 1.00 0.00 N ATOM 328 CA PHE A 23 -18.519 16.405 13.952 1.00 0.00 C ATOM 329 C PHE A 23 -18.475 17.914 14.289 1.00 0.00 C ATOM 330 O PHE A 23 -18.077 18.273 15.395 1.00 0.00 O ATOM 331 CB PHE A 23 -17.112 15.826 13.745 1.00 0.00 C ATOM 332 CG PHE A 23 -16.396 15.504 15.040 1.00 0.00 C ATOM 333 CD1 PHE A 23 -16.783 14.371 15.778 1.00 0.00 C ATOM 334 CD2 PHE A 23 -15.355 16.328 15.509 1.00 0.00 C ATOM 335 CE1 PHE A 23 -16.125 14.055 16.980 1.00 0.00 C ATOM 336 CE2 PHE A 23 -14.699 16.009 16.712 1.00 0.00 C ATOM 337 CZ PHE A 23 -15.082 14.872 17.447 1.00 0.00 C ATOM 0 H PHE A 23 -18.802 16.158 11.895 1.00 0.00 H new ATOM 0 HA PHE A 23 -18.993 15.947 14.820 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -17.185 14.919 13.144 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -16.515 16.538 13.176 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.586 13.743 15.421 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -15.061 17.202 14.947 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.422 13.183 17.545 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.899 16.639 17.072 1.00 0.00 H new ATOM 0 HZ PHE A 23 -14.575 14.628 18.369 1.00 0.00 H new ATOM 347 N GLU A 24 -18.886 18.776 13.347 1.00 0.00 N ATOM 348 CA GLU A 24 -19.005 20.240 13.477 1.00 0.00 C ATOM 349 C GLU A 24 -17.621 20.920 13.523 1.00 0.00 C ATOM 350 O GLU A 24 -17.171 21.414 14.561 1.00 0.00 O ATOM 351 CB GLU A 24 -19.929 20.669 14.641 1.00 0.00 C ATOM 352 CG GLU A 24 -21.350 20.109 14.500 1.00 0.00 C ATOM 353 CD GLU A 24 -22.260 20.642 15.618 1.00 0.00 C ATOM 354 OE1 GLU A 24 -22.862 21.730 15.449 1.00 0.00 O ATOM 355 OE2 GLU A 24 -22.384 19.977 16.674 1.00 0.00 O ATOM 0 H GLU A 24 -19.161 18.453 12.419 1.00 0.00 H new ATOM 0 HA GLU A 24 -19.500 20.597 12.574 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -19.501 20.331 15.584 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -19.973 21.757 14.683 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -21.760 20.385 13.529 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -21.322 19.020 14.536 1.00 0.00 H new ATOM 362 N CYS A 25 -16.941 20.935 12.368 1.00 0.00 N ATOM 363 CA CYS A 25 -15.608 21.516 12.161 1.00 0.00 C ATOM 364 C CYS A 25 -15.484 22.130 10.741 1.00 0.00 C ATOM 365 O CYS A 25 -16.474 22.644 10.213 1.00 0.00 O ATOM 366 CB CYS A 25 -14.570 20.426 12.504 1.00 0.00 C ATOM 367 SG CYS A 25 -12.949 21.195 12.798 1.00 0.00 S ATOM 0 H CYS A 25 -17.322 20.524 11.516 1.00 0.00 H new ATOM 0 HA CYS A 25 -15.422 22.362 12.822 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -14.887 19.874 13.389 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.500 19.707 11.688 1.00 0.00 H new ATOM 0 HG CYS A 25 -12.952 22.407 12.328 1.00 0.00 H new ATOM 373 N THR A 26 -14.294 22.081 10.125 1.00 0.00 N ATOM 374 CA THR A 26 -14.019 22.463 8.726 1.00 0.00 C ATOM 375 C THR A 26 -13.153 21.411 8.044 1.00 0.00 C ATOM 376 O THR A 26 -12.319 20.762 8.684 1.00 0.00 O ATOM 377 CB THR A 26 -13.339 23.839 8.621 1.00 0.00 C ATOM 378 OG1 THR A 26 -12.117 23.816 9.324 1.00 0.00 O ATOM 379 CG2 THR A 26 -14.202 24.971 9.177 1.00 0.00 C ATOM 0 H THR A 26 -13.456 21.759 10.609 1.00 0.00 H new ATOM 0 HA THR A 26 -14.983 22.527 8.221 1.00 0.00 H new ATOM 0 HB THR A 26 -13.179 24.033 7.560 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.684 24.692 9.255 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.670 25.917 9.076 1.00 0.00 H new ATOM 0 HG22 THR A 26 -15.139 25.020 8.622 1.00 0.00 H new ATOM 0 HG23 THR A 26 -14.413 24.784 10.230 1.00 0.00 H new ATOM 387 N GLU A 27 -13.325 21.260 6.729 1.00 0.00 N ATOM 388 CA GLU A 27 -12.570 20.315 5.900 1.00 0.00 C ATOM 389 C GLU A 27 -11.060 20.530 6.046 1.00 0.00 C ATOM 390 O GLU A 27 -10.312 19.574 6.208 1.00 0.00 O ATOM 391 CB GLU A 27 -12.955 20.451 4.411 1.00 0.00 C ATOM 392 CG GLU A 27 -14.440 20.207 4.098 1.00 0.00 C ATOM 393 CD GLU A 27 -15.233 21.521 4.032 1.00 0.00 C ATOM 394 OE1 GLU A 27 -15.350 22.210 5.073 1.00 0.00 O ATOM 395 OE2 GLU A 27 -15.740 21.867 2.940 1.00 0.00 O ATOM 0 H GLU A 27 -14.007 21.802 6.199 1.00 0.00 H new ATOM 0 HA GLU A 27 -12.824 19.314 6.248 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -12.688 21.452 4.072 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -12.357 19.748 3.831 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -14.529 19.681 3.148 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -14.871 19.560 4.862 1.00 0.00 H new ATOM 402 N SER A 28 -10.600 21.784 6.050 1.00 0.00 N ATOM 403 CA SER A 28 -9.182 22.132 6.188 1.00 0.00 C ATOM 404 C SER A 28 -8.594 21.684 7.535 1.00 0.00 C ATOM 405 O SER A 28 -7.503 21.113 7.557 1.00 0.00 O ATOM 406 CB SER A 28 -9.006 23.646 5.989 1.00 0.00 C ATOM 407 OG SER A 28 -9.889 24.397 6.817 1.00 0.00 O ATOM 0 H SER A 28 -11.209 22.597 5.956 1.00 0.00 H new ATOM 0 HA SER A 28 -8.628 21.594 5.418 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.976 23.924 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.186 23.898 4.944 1.00 0.00 H new ATOM 0 HG SER A 28 -9.746 25.354 6.664 1.00 0.00 H new ATOM 413 N GLU A 29 -9.310 21.873 8.650 1.00 0.00 N ATOM 414 CA GLU A 29 -8.851 21.422 9.971 1.00 0.00 C ATOM 415 C GLU A 29 -8.875 19.887 10.080 1.00 0.00 C ATOM 416 O GLU A 29 -7.942 19.293 10.628 1.00 0.00 O ATOM 417 CB GLU A 29 -9.701 22.054 11.083 1.00 0.00 C ATOM 418 CG GLU A 29 -9.448 23.556 11.263 1.00 0.00 C ATOM 419 CD GLU A 29 -8.048 23.837 11.830 1.00 0.00 C ATOM 420 OE1 GLU A 29 -7.852 23.692 13.060 1.00 0.00 O ATOM 421 OE2 GLU A 29 -7.138 24.224 11.056 1.00 0.00 O ATOM 0 H GLU A 29 -10.217 22.339 8.664 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.818 21.749 10.093 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.756 21.895 10.859 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.494 21.543 12.023 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.559 24.060 10.303 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.201 23.973 11.931 1.00 0.00 H new ATOM 428 N VAL A 30 -9.900 19.238 9.511 1.00 0.00 N ATOM 429 CA VAL A 30 -9.976 17.768 9.437 1.00 0.00 C ATOM 430 C VAL A 30 -8.795 17.196 8.634 1.00 0.00 C ATOM 431 O VAL A 30 -8.132 16.273 9.108 1.00 0.00 O ATOM 432 CB VAL A 30 -11.329 17.307 8.852 1.00 0.00 C ATOM 433 CG1 VAL A 30 -11.375 15.794 8.572 1.00 0.00 C ATOM 434 CG2 VAL A 30 -12.482 17.648 9.813 1.00 0.00 C ATOM 0 H VAL A 30 -10.698 19.713 9.090 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.908 17.377 10.452 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.441 17.839 7.907 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.350 15.529 8.162 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.597 15.533 7.855 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.211 15.247 9.500 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.426 17.315 9.382 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.321 17.145 10.767 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.516 18.726 9.972 1.00 0.00 H new ATOM 444 N MET A 31 -8.486 17.761 7.461 1.00 0.00 N ATOM 445 CA MET A 31 -7.307 17.383 6.669 1.00 0.00 C ATOM 446 C MET A 31 -5.997 17.638 7.425 1.00 0.00 C ATOM 447 O MET A 31 -5.118 16.778 7.397 1.00 0.00 O ATOM 448 CB MET A 31 -7.295 18.128 5.324 1.00 0.00 C ATOM 449 CG MET A 31 -8.388 17.630 4.369 1.00 0.00 C ATOM 450 SD MET A 31 -8.366 18.463 2.760 1.00 0.00 S ATOM 451 CE MET A 31 -9.846 17.733 2.014 1.00 0.00 C ATOM 0 H MET A 31 -9.048 18.496 7.032 1.00 0.00 H new ATOM 0 HA MET A 31 -7.377 16.311 6.484 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.430 19.195 5.502 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.320 18.004 4.852 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.267 16.557 4.217 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.363 17.778 4.834 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.852 17.937 0.943 1.00 0.00 H new ATOM 0 HE2 MET A 31 -9.843 16.655 2.178 1.00 0.00 H new ATOM 0 HE3 MET A 31 -10.735 18.167 2.471 1.00 0.00 H new ATOM 461 N ASN A 32 -5.862 18.760 8.141 1.00 0.00 N ATOM 462 CA ASN A 32 -4.659 19.053 8.926 1.00 0.00 C ATOM 463 C ASN A 32 -4.353 17.937 9.941 1.00 0.00 C ATOM 464 O ASN A 32 -3.259 17.381 9.899 1.00 0.00 O ATOM 465 CB ASN A 32 -4.744 20.430 9.605 1.00 0.00 C ATOM 466 CG ASN A 32 -4.121 21.529 8.745 1.00 0.00 C ATOM 467 OD1 ASN A 32 -2.977 21.926 8.940 1.00 0.00 O ATOM 468 ND2 ASN A 32 -4.834 22.036 7.756 1.00 0.00 N ATOM 0 H ASN A 32 -6.578 19.485 8.192 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.823 19.089 8.228 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.788 20.673 9.804 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.236 20.392 10.569 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.433 22.757 7.156 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.786 21.707 7.592 1.00 0.00 H new ATOM 475 N SER A 33 -5.294 17.515 10.793 1.00 0.00 N ATOM 476 CA SER A 33 -5.000 16.436 11.760 1.00 0.00 C ATOM 477 C SER A 33 -4.668 15.076 11.111 1.00 0.00 C ATOM 478 O SER A 33 -4.043 14.229 11.751 1.00 0.00 O ATOM 479 CB SER A 33 -6.143 16.217 12.757 1.00 0.00 C ATOM 480 OG SER A 33 -6.429 17.400 13.485 1.00 0.00 O ATOM 0 H SER A 33 -6.242 17.888 10.839 1.00 0.00 H new ATOM 0 HA SER A 33 -4.110 16.795 12.277 1.00 0.00 H new ATOM 0 HB2 SER A 33 -7.036 15.892 12.223 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.876 15.418 13.449 1.00 0.00 H new ATOM 0 HG SER A 33 -6.992 17.181 14.257 1.00 0.00 H new ATOM 486 N LEU A 34 -5.054 14.864 9.846 1.00 0.00 N ATOM 487 CA LEU A 34 -4.758 13.644 9.092 1.00 0.00 C ATOM 488 C LEU A 34 -3.394 13.702 8.382 1.00 0.00 C ATOM 489 O LEU A 34 -2.798 12.652 8.135 1.00 0.00 O ATOM 490 CB LEU A 34 -5.915 13.397 8.100 1.00 0.00 C ATOM 491 CG LEU A 34 -7.253 13.044 8.788 1.00 0.00 C ATOM 492 CD1 LEU A 34 -8.421 13.162 7.798 1.00 0.00 C ATOM 493 CD2 LEU A 34 -7.223 11.630 9.385 1.00 0.00 C ATOM 0 H LEU A 34 -5.589 15.548 9.311 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.681 12.807 9.786 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.054 14.288 7.488 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.638 12.587 7.425 1.00 0.00 H new ATOM 0 HG LEU A 34 -7.397 13.757 9.600 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.353 12.909 8.303 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -8.478 14.184 7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -8.262 12.477 6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.180 11.416 9.861 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.041 10.904 8.592 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -6.427 11.565 10.126 1.00 0.00 H new ATOM 505 N TYR A 35 -2.884 14.901 8.076 1.00 0.00 N ATOM 506 CA TYR A 35 -1.653 15.111 7.295 1.00 0.00 C ATOM 507 C TYR A 35 -0.475 15.694 8.103 1.00 0.00 C ATOM 508 O TYR A 35 0.658 15.231 7.967 1.00 0.00 O ATOM 509 CB TYR A 35 -1.997 16.032 6.114 1.00 0.00 C ATOM 510 CG TYR A 35 -0.835 16.326 5.180 1.00 0.00 C ATOM 511 CD1 TYR A 35 -0.161 15.268 4.537 1.00 0.00 C ATOM 512 CD2 TYR A 35 -0.427 17.654 4.947 1.00 0.00 C ATOM 513 CE1 TYR A 35 0.909 15.531 3.663 1.00 0.00 C ATOM 514 CE2 TYR A 35 0.639 17.927 4.067 1.00 0.00 C ATOM 515 CZ TYR A 35 1.309 16.865 3.417 1.00 0.00 C ATOM 516 OH TYR A 35 2.330 17.115 2.551 1.00 0.00 O ATOM 0 H TYR A 35 -3.323 15.773 8.370 1.00 0.00 H new ATOM 0 HA TYR A 35 -1.306 14.133 6.961 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -2.802 15.576 5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.379 16.975 6.505 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.468 14.248 4.717 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.934 18.467 5.445 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.425 14.715 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.944 18.948 3.889 1.00 0.00 H new ATOM 0 HH TYR A 35 2.480 18.082 2.492 1.00 0.00 H new ATOM 570 N GLN A 40 -4.421 10.549 16.352 1.00 0.00 N ATOM 571 CA GLN A 40 -5.074 10.412 17.662 1.00 0.00 C ATOM 572 C GLN A 40 -5.877 11.669 18.059 1.00 0.00 C ATOM 573 O GLN A 40 -6.594 11.650 19.061 1.00 0.00 O ATOM 574 CB GLN A 40 -4.005 10.102 18.726 1.00 0.00 C ATOM 575 CG GLN A 40 -3.289 8.761 18.486 1.00 0.00 C ATOM 576 CD GLN A 40 -2.021 8.630 19.331 1.00 0.00 C ATOM 577 OE1 GLN A 40 -1.960 7.905 20.320 1.00 0.00 O ATOM 578 NE2 GLN A 40 -0.966 9.335 18.979 1.00 0.00 N ATOM 0 HA GLN A 40 -5.791 9.593 17.596 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.267 10.905 18.737 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.473 10.086 19.710 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.967 7.941 18.720 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.032 8.671 17.430 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.007 9.940 18.159 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.107 9.276 19.526 1.00 0.00 H new ATOM 587 N ASP A 41 -5.781 12.756 17.288 1.00 0.00 N ATOM 588 CA ASP A 41 -6.598 13.962 17.448 1.00 0.00 C ATOM 589 C ASP A 41 -8.091 13.694 17.177 1.00 0.00 C ATOM 590 O ASP A 41 -8.449 12.873 16.328 1.00 0.00 O ATOM 591 CB ASP A 41 -6.068 15.052 16.508 1.00 0.00 C ATOM 592 CG ASP A 41 -6.916 16.328 16.574 1.00 0.00 C ATOM 593 OD1 ASP A 41 -6.813 17.071 17.578 1.00 0.00 O ATOM 594 OD2 ASP A 41 -7.704 16.551 15.626 1.00 0.00 O ATOM 0 H ASP A 41 -5.117 12.823 16.517 1.00 0.00 H new ATOM 0 HA ASP A 41 -6.522 14.292 18.484 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -5.037 15.288 16.771 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -6.058 14.676 15.485 1.00 0.00 H new ATOM 599 N GLN A 42 -8.972 14.435 17.859 1.00 0.00 N ATOM 600 CA GLN A 42 -10.428 14.276 17.762 1.00 0.00 C ATOM 601 C GLN A 42 -10.957 14.352 16.323 1.00 0.00 C ATOM 602 O GLN A 42 -11.867 13.598 15.997 1.00 0.00 O ATOM 603 CB GLN A 42 -11.119 15.338 18.640 1.00 0.00 C ATOM 604 CG GLN A 42 -10.926 15.117 20.153 1.00 0.00 C ATOM 605 CD GLN A 42 -11.636 13.852 20.655 1.00 0.00 C ATOM 606 OE1 GLN A 42 -11.076 12.761 20.677 1.00 0.00 O ATOM 607 NE2 GLN A 42 -12.893 13.937 21.043 1.00 0.00 N ATOM 0 H GLN A 42 -8.689 15.173 18.504 1.00 0.00 H new ATOM 0 HA GLN A 42 -10.664 13.274 18.119 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -10.733 16.322 18.374 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -12.186 15.342 18.416 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -9.861 15.044 20.374 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -11.306 15.983 20.695 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -13.371 14.838 21.030 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -13.388 13.102 21.356 1.00 0.00 H new ATOM 616 N LEU A 43 -10.379 15.176 15.438 1.00 0.00 N ATOM 617 CA LEU A 43 -10.822 15.269 14.037 1.00 0.00 C ATOM 618 C LEU A 43 -10.390 14.053 13.199 1.00 0.00 C ATOM 619 O LEU A 43 -11.122 13.623 12.308 1.00 0.00 O ATOM 620 CB LEU A 43 -10.299 16.575 13.411 1.00 0.00 C ATOM 621 CG LEU A 43 -10.656 17.864 14.181 1.00 0.00 C ATOM 622 CD1 LEU A 43 -10.098 19.076 13.425 1.00 0.00 C ATOM 623 CD2 LEU A 43 -12.173 18.023 14.368 1.00 0.00 C ATOM 0 H LEU A 43 -9.599 15.792 15.668 1.00 0.00 H new ATOM 0 HA LEU A 43 -11.912 15.275 14.037 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -9.214 16.510 13.328 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -10.692 16.656 12.398 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.209 17.797 15.173 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -10.348 19.989 13.966 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -9.015 18.987 13.344 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -10.534 19.115 12.427 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -12.378 18.943 14.915 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -12.657 18.065 13.392 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.561 17.173 14.930 1.00 0.00 H new ATOM 635 N ALA A 44 -9.230 13.462 13.505 1.00 0.00 N ATOM 636 CA ALA A 44 -8.775 12.215 12.888 1.00 0.00 C ATOM 637 C ALA A 44 -9.514 10.986 13.459 1.00 0.00 C ATOM 638 O ALA A 44 -9.868 10.072 12.714 1.00 0.00 O ATOM 639 CB ALA A 44 -7.259 12.117 13.068 1.00 0.00 C ATOM 0 H ALA A 44 -8.578 13.839 14.192 1.00 0.00 H new ATOM 0 HA ALA A 44 -9.011 12.225 11.824 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.898 11.194 12.615 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.780 12.969 12.586 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.018 12.118 14.131 1.00 0.00 H new ATOM 645 N VAL A 45 -9.815 10.991 14.759 1.00 0.00 N ATOM 646 CA VAL A 45 -10.696 10.006 15.406 1.00 0.00 C ATOM 647 C VAL A 45 -12.108 10.079 14.804 1.00 0.00 C ATOM 648 O VAL A 45 -12.656 9.041 14.448 1.00 0.00 O ATOM 649 CB VAL A 45 -10.714 10.194 16.941 1.00 0.00 C ATOM 650 CG1 VAL A 45 -11.804 9.364 17.641 1.00 0.00 C ATOM 651 CG2 VAL A 45 -9.351 9.802 17.539 1.00 0.00 C ATOM 0 H VAL A 45 -9.449 11.690 15.406 1.00 0.00 H new ATOM 0 HA VAL A 45 -10.301 9.008 15.214 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.931 11.248 17.113 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.762 9.541 18.716 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -12.783 9.657 17.262 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -11.639 8.305 17.441 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -9.375 9.938 18.620 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -9.140 8.758 17.310 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.571 10.432 17.111 1.00 0.00 H new ATOM 661 N ALA A 46 -12.669 11.280 14.609 1.00 0.00 N ATOM 662 CA ALA A 46 -13.933 11.483 13.897 1.00 0.00 C ATOM 663 C ALA A 46 -13.883 10.892 12.481 1.00 0.00 C ATOM 664 O ALA A 46 -14.742 10.090 12.135 1.00 0.00 O ATOM 665 CB ALA A 46 -14.263 12.980 13.877 1.00 0.00 C ATOM 0 H ALA A 46 -12.251 12.147 14.946 1.00 0.00 H new ATOM 0 HA ALA A 46 -14.728 10.954 14.422 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -15.203 13.138 13.348 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.356 13.346 14.900 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -13.465 13.522 13.369 1.00 0.00 H new ATOM 671 N TYR A 47 -12.850 11.202 11.693 1.00 0.00 N ATOM 672 CA TYR A 47 -12.611 10.596 10.374 1.00 0.00 C ATOM 673 C TYR A 47 -12.601 9.058 10.409 1.00 0.00 C ATOM 674 O TYR A 47 -13.311 8.428 9.625 1.00 0.00 O ATOM 675 CB TYR A 47 -11.325 11.204 9.796 1.00 0.00 C ATOM 676 CG TYR A 47 -10.774 10.531 8.556 1.00 0.00 C ATOM 677 CD1 TYR A 47 -11.163 10.971 7.277 1.00 0.00 C ATOM 678 CD2 TYR A 47 -9.832 9.492 8.687 1.00 0.00 C ATOM 679 CE1 TYR A 47 -10.606 10.379 6.127 1.00 0.00 C ATOM 680 CE2 TYR A 47 -9.274 8.894 7.544 1.00 0.00 C ATOM 681 CZ TYR A 47 -9.662 9.333 6.259 1.00 0.00 C ATOM 682 OH TYR A 47 -9.145 8.718 5.158 1.00 0.00 O ATOM 0 H TYR A 47 -12.144 11.891 11.954 1.00 0.00 H new ATOM 0 HA TYR A 47 -13.444 10.830 9.711 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -11.514 12.252 9.563 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -10.557 11.183 10.569 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -11.890 11.764 7.177 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -9.537 9.154 9.669 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -10.899 10.723 5.146 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -8.550 8.100 7.648 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.512 8.025 5.438 1.00 0.00 H new ATOM 692 N HIS A 48 -11.884 8.439 11.350 1.00 0.00 N ATOM 693 CA HIS A 48 -11.860 6.978 11.500 1.00 0.00 C ATOM 694 C HIS A 48 -13.255 6.390 11.819 1.00 0.00 C ATOM 695 O HIS A 48 -13.722 5.480 11.126 1.00 0.00 O ATOM 696 CB HIS A 48 -10.821 6.623 12.576 1.00 0.00 C ATOM 697 CG HIS A 48 -10.634 5.138 12.771 1.00 0.00 C ATOM 698 ND1 HIS A 48 -10.891 4.423 13.921 1.00 0.00 N ATOM 699 CD2 HIS A 48 -10.163 4.247 11.843 1.00 0.00 C ATOM 700 CE1 HIS A 48 -10.589 3.134 13.686 1.00 0.00 C ATOM 701 NE2 HIS A 48 -10.136 2.972 12.428 1.00 0.00 N ATOM 0 H HIS A 48 -11.305 8.933 12.029 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.574 6.525 10.551 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.864 7.069 12.305 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.124 7.070 13.523 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.863 4.485 10.833 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.695 2.337 14.407 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.835 2.101 11.990 1.00 0.00 H new ATOM 709 N LEU A 49 -13.951 6.947 12.821 1.00 0.00 N ATOM 710 CA LEU A 49 -15.287 6.512 13.261 1.00 0.00 C ATOM 711 C LEU A 49 -16.362 6.750 12.188 1.00 0.00 C ATOM 712 O LEU A 49 -17.247 5.918 11.996 1.00 0.00 O ATOM 713 CB LEU A 49 -15.640 7.263 14.566 1.00 0.00 C ATOM 714 CG LEU A 49 -15.188 6.575 15.874 1.00 0.00 C ATOM 715 CD1 LEU A 49 -13.722 6.109 15.908 1.00 0.00 C ATOM 716 CD2 LEU A 49 -15.441 7.528 17.050 1.00 0.00 C ATOM 0 H LEU A 49 -13.592 7.733 13.363 1.00 0.00 H new ATOM 0 HA LEU A 49 -15.264 5.437 13.437 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -15.193 8.256 14.525 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -16.721 7.402 14.604 1.00 0.00 H new ATOM 0 HG LEU A 49 -15.780 5.663 15.943 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -13.511 5.641 16.869 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -13.551 5.389 15.108 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.064 6.967 15.770 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -15.125 7.052 17.978 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -14.874 8.447 16.902 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -16.504 7.763 17.106 1.00 0.00 H new ATOM 728 N ILE A 50 -16.302 7.875 11.475 1.00 0.00 N ATOM 729 CA ILE A 50 -17.273 8.238 10.425 1.00 0.00 C ATOM 730 C ILE A 50 -17.061 7.393 9.161 1.00 0.00 C ATOM 731 O ILE A 50 -18.042 7.042 8.513 1.00 0.00 O ATOM 732 CB ILE A 50 -17.259 9.771 10.199 1.00 0.00 C ATOM 733 CG1 ILE A 50 -17.876 10.432 11.463 1.00 0.00 C ATOM 734 CG2 ILE A 50 -18.029 10.198 8.934 1.00 0.00 C ATOM 735 CD1 ILE A 50 -17.726 11.951 11.533 1.00 0.00 C ATOM 0 H ILE A 50 -15.571 8.574 11.607 1.00 0.00 H new ATOM 0 HA ILE A 50 -18.285 7.996 10.749 1.00 0.00 H new ATOM 0 HB ILE A 50 -16.231 10.097 10.042 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -18.937 10.184 11.504 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -17.412 9.995 12.347 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -17.984 11.282 8.829 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -17.579 9.730 8.059 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -19.070 9.885 9.018 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -18.187 12.320 12.449 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -16.668 12.213 11.528 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -18.216 12.405 10.672 1.00 0.00 H new ATOM 747 N ILE A 51 -15.829 6.981 8.843 1.00 0.00 N ATOM 748 CA ILE A 51 -15.579 5.985 7.780 1.00 0.00 C ATOM 749 C ILE A 51 -16.139 4.611 8.179 1.00 0.00 C ATOM 750 O ILE A 51 -16.770 3.960 7.347 1.00 0.00 O ATOM 751 CB ILE A 51 -14.079 5.951 7.388 1.00 0.00 C ATOM 752 CG1 ILE A 51 -13.788 7.200 6.525 1.00 0.00 C ATOM 753 CG2 ILE A 51 -13.702 4.665 6.620 1.00 0.00 C ATOM 754 CD1 ILE A 51 -12.326 7.367 6.111 1.00 0.00 C ATOM 0 H ILE A 51 -14.984 7.319 9.304 1.00 0.00 H new ATOM 0 HA ILE A 51 -16.116 6.285 6.880 1.00 0.00 H new ATOM 0 HB ILE A 51 -13.475 5.954 8.295 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -14.403 7.154 5.626 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -14.098 8.087 7.078 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.642 4.689 6.368 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -13.907 3.795 7.244 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -14.291 4.602 5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -12.219 8.269 5.509 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -11.703 7.449 7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -12.012 6.502 5.527 1.00 0.00 H new ATOM 766 N ASP A 52 -15.985 4.181 9.434 1.00 0.00 N ATOM 767 CA ASP A 52 -16.574 2.929 9.929 1.00 0.00 C ATOM 768 C ASP A 52 -18.113 2.936 9.836 1.00 0.00 C ATOM 769 O ASP A 52 -18.711 1.962 9.375 1.00 0.00 O ATOM 770 CB ASP A 52 -16.119 2.687 11.373 1.00 0.00 C ATOM 771 CG ASP A 52 -16.410 1.249 11.825 1.00 0.00 C ATOM 772 OD1 ASP A 52 -15.567 0.361 11.558 1.00 0.00 O ATOM 773 OD2 ASP A 52 -17.462 1.016 12.466 1.00 0.00 O ATOM 0 H ASP A 52 -15.449 4.689 10.137 1.00 0.00 H new ATOM 0 HA ASP A 52 -16.224 2.115 9.294 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -15.051 2.886 11.456 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -16.626 3.387 12.037 1.00 0.00 H new ATOM 778 N ASN A 53 -18.753 4.064 10.171 1.00 0.00 N ATOM 779 CA ASN A 53 -20.185 4.281 9.941 1.00 0.00 C ATOM 780 C ASN A 53 -20.515 4.223 8.436 1.00 0.00 C ATOM 781 O ASN A 53 -21.302 3.379 8.017 1.00 0.00 O ATOM 782 CB ASN A 53 -20.656 5.597 10.592 1.00 0.00 C ATOM 783 CG ASN A 53 -20.928 5.447 12.091 1.00 0.00 C ATOM 784 OD1 ASN A 53 -22.072 5.410 12.529 1.00 0.00 O ATOM 785 ND2 ASN A 53 -19.905 5.367 12.919 1.00 0.00 N ATOM 0 H ASN A 53 -18.287 4.857 10.612 1.00 0.00 H new ATOM 0 HA ASN A 53 -20.738 3.473 10.421 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -19.898 6.365 10.439 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -21.563 5.940 10.094 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -20.067 5.275 13.922 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -18.952 5.398 12.557 1.00 0.00 H new ATOM 792 N ARG A 54 -19.869 5.048 7.604 1.00 0.00 N ATOM 793 CA ARG A 54 -20.048 5.102 6.139 1.00 0.00 C ATOM 794 C ARG A 54 -19.925 3.722 5.462 1.00 0.00 C ATOM 795 O ARG A 54 -20.699 3.417 4.553 1.00 0.00 O ATOM 796 CB ARG A 54 -19.022 6.115 5.597 1.00 0.00 C ATOM 797 CG ARG A 54 -18.980 6.308 4.075 1.00 0.00 C ATOM 798 CD ARG A 54 -17.915 7.364 3.730 1.00 0.00 C ATOM 799 NE ARG A 54 -17.662 7.426 2.281 1.00 0.00 N ATOM 800 CZ ARG A 54 -16.499 7.332 1.648 1.00 0.00 C ATOM 801 NH1 ARG A 54 -15.350 7.068 2.233 1.00 0.00 N ATOM 802 NH2 ARG A 54 -16.474 7.530 0.358 1.00 0.00 N ATOM 0 H ARG A 54 -19.181 5.723 7.939 1.00 0.00 H new ATOM 0 HA ARG A 54 -21.063 5.423 5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -19.224 7.082 6.057 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -18.031 5.805 5.928 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -18.747 5.364 3.583 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -19.956 6.625 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -18.243 8.341 4.085 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -16.987 7.130 4.252 1.00 0.00 H new ATOM 0 HE ARG A 54 -18.483 7.558 1.690 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -15.313 6.920 3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.496 7.012 1.678 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -17.336 7.751 -0.141 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.593 7.463 -0.151 1.00 0.00 H new ATOM 816 N ARG A 55 -18.987 2.887 5.922 1.00 0.00 N ATOM 817 CA ARG A 55 -18.701 1.548 5.387 1.00 0.00 C ATOM 818 C ARG A 55 -19.616 0.444 5.950 1.00 0.00 C ATOM 819 O ARG A 55 -20.194 -0.314 5.172 1.00 0.00 O ATOM 820 CB ARG A 55 -17.212 1.248 5.665 1.00 0.00 C ATOM 821 CG ARG A 55 -16.710 -0.103 5.135 1.00 0.00 C ATOM 822 CD ARG A 55 -16.806 -0.236 3.608 1.00 0.00 C ATOM 823 NE ARG A 55 -16.238 -1.518 3.151 1.00 0.00 N ATOM 824 CZ ARG A 55 -16.203 -1.965 1.899 1.00 0.00 C ATOM 825 NH1 ARG A 55 -16.699 -1.270 0.895 1.00 0.00 N ATOM 826 NH2 ARG A 55 -15.665 -3.138 1.642 1.00 0.00 N ATOM 0 H ARG A 55 -18.383 3.133 6.706 1.00 0.00 H new ATOM 0 HA ARG A 55 -18.908 1.548 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -16.609 2.041 5.223 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -17.045 1.283 6.742 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.672 -0.241 5.439 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -17.287 -0.903 5.598 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -17.849 -0.165 3.298 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -16.276 0.590 3.134 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.832 -2.122 3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -17.126 -0.360 1.067 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.656 -1.642 -0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.278 -3.699 2.401 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.635 -3.486 0.684 1.00 0.00 H new