USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 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 34 SER OG : rot 180:sc= 0.0161 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.0565 X(o=-0.04,f=0.018) USER MOD Set 2.1: A 19 ASN : amide:sc= 0.906 K(o=2.2,f=-3.8!) USER MOD Set 2.2: A 56 THR OG1 : rot -131:sc= 1.32 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot -10:sc= 1.01 USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= 0.378 (180deg=0.0482) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 30 GLN : amide:sc=-0.00565 X(o=-0.0056,f=-0.3) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.291 K(o=-0.29,f=-1.7) USER MOD Single : A 55 MET CE :methyl 139:sc= -0.136 (180deg=-1.29) USER MOD Single : A 59 SER OG : rot 180:sc= 0.0623 USER MOD Single : A 60 MET CE :methyl 164:sc= -1.66 (180deg=-3.05!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot -78:sc= 0.612 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.908 6.791 -3.748 1.00 0.00 N ATOM 153 CA TYR A 13 -6.040 6.039 -2.856 1.00 0.00 C ATOM 154 C TYR A 13 -6.540 6.360 -1.450 1.00 0.00 C ATOM 155 O TYR A 13 -6.256 7.431 -0.910 1.00 0.00 O ATOM 156 CB TYR A 13 -4.567 6.433 -3.088 1.00 0.00 C ATOM 157 CG TYR A 13 -3.842 5.686 -4.203 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.551 5.048 -5.243 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.431 5.622 -4.197 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.857 4.345 -6.242 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.735 4.949 -5.217 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.448 4.319 -6.256 1.00 0.00 C ATOM 163 OH TYR A 13 -1.780 3.686 -7.258 1.00 0.00 O ATOM 0 HA TYR A 13 -6.073 4.963 -3.028 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.527 7.500 -3.307 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.020 6.278 -2.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.629 5.100 -5.271 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.879 6.096 -3.399 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.409 3.819 -7.007 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.656 4.915 -5.204 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.815 3.768 -7.110 1.00 0.00 H new ATOM 173 N ASP A 14 -7.302 5.431 -0.872 1.00 0.00 N ATOM 174 CA ASP A 14 -7.838 5.514 0.485 1.00 0.00 C ATOM 175 C ASP A 14 -6.712 5.139 1.429 1.00 0.00 C ATOM 176 O ASP A 14 -6.353 3.957 1.488 1.00 0.00 O ATOM 177 CB ASP A 14 -8.993 4.518 0.692 1.00 0.00 C ATOM 178 CG ASP A 14 -10.361 5.163 0.571 1.00 0.00 C ATOM 179 OD1 ASP A 14 -10.626 6.081 1.368 1.00 0.00 O ATOM 180 OD2 ASP A 14 -11.193 4.665 -0.220 1.00 0.00 O ATOM 0 H ASP A 14 -7.571 4.572 -1.352 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.217 6.520 0.666 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.909 3.716 -0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.899 4.061 1.677 1.00 0.00 H new ATOM 185 N LYS A 15 -6.100 6.094 2.134 1.00 0.00 N ATOM 186 CA LYS A 15 -4.908 5.734 2.902 1.00 0.00 C ATOM 187 C LYS A 15 -5.239 4.860 4.098 1.00 0.00 C ATOM 188 O LYS A 15 -4.390 4.053 4.470 1.00 0.00 O ATOM 189 CB LYS A 15 -4.059 6.924 3.382 1.00 0.00 C ATOM 190 CG LYS A 15 -3.809 8.002 2.320 1.00 0.00 C ATOM 191 CD LYS A 15 -2.367 8.514 2.271 1.00 0.00 C ATOM 192 CE LYS A 15 -1.953 9.162 3.593 1.00 0.00 C ATOM 193 NZ LYS A 15 -0.554 9.616 3.552 1.00 0.00 N ATOM 0 H LYS A 15 -6.390 7.070 2.190 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.306 5.179 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.553 7.384 4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.098 6.549 3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.073 7.600 1.342 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.475 8.844 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.694 7.687 2.045 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.265 9.238 1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.606 10.009 3.805 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.082 8.448 4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.303 10.051 4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.070 8.803 3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.438 10.315 2.791 1.00 0.00 H new ATOM 207 N GLU A 16 -6.417 5.014 4.705 1.00 0.00 N ATOM 208 CA GLU A 16 -6.705 4.463 6.018 1.00 0.00 C ATOM 209 C GLU A 16 -7.134 3.014 5.881 1.00 0.00 C ATOM 210 O GLU A 16 -6.823 2.196 6.748 1.00 0.00 O ATOM 211 CB GLU A 16 -7.830 5.260 6.700 1.00 0.00 C ATOM 212 CG GLU A 16 -7.562 6.762 6.797 1.00 0.00 C ATOM 213 CD GLU A 16 -8.348 7.583 5.777 1.00 0.00 C ATOM 214 OE1 GLU A 16 -8.205 7.311 4.559 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.929 8.628 6.161 1.00 0.00 O ATOM 0 H GLU A 16 -7.197 5.527 4.293 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.803 4.527 6.627 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.757 5.102 6.149 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.984 4.864 7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -7.814 7.105 7.801 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.497 6.944 6.656 1.00 0.00 H new ATOM 222 N LYS A 17 -7.866 2.690 4.808 1.00 0.00 N ATOM 223 CA LYS A 17 -8.416 1.355 4.677 1.00 0.00 C ATOM 224 C LYS A 17 -7.296 0.370 4.348 1.00 0.00 C ATOM 225 O LYS A 17 -6.383 0.711 3.589 1.00 0.00 O ATOM 226 CB LYS A 17 -9.626 1.319 3.733 1.00 0.00 C ATOM 227 CG LYS A 17 -9.281 1.028 2.273 1.00 0.00 C ATOM 228 CD LYS A 17 -10.416 1.384 1.306 1.00 0.00 C ATOM 229 CE LYS A 17 -11.729 0.621 1.519 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.747 1.033 0.527 1.00 0.00 N ATOM 0 H LYS A 17 -8.082 3.325 4.039 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.834 1.030 5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.324 0.560 4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.142 2.278 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.388 1.589 1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.039 -0.029 2.167 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.619 2.452 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.072 1.203 0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.549 -0.451 1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.102 0.805 2.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.627 0.503 0.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.933 2.052 0.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.397 0.834 -0.432 1.00 0.00 H new ATOM 244 N LEU A 18 -7.341 -0.838 4.909 1.00 0.00 N ATOM 245 CA LEU A 18 -6.269 -1.803 4.694 1.00 0.00 C ATOM 246 C LEU A 18 -6.514 -2.453 3.337 1.00 0.00 C ATOM 247 O LEU A 18 -7.461 -3.234 3.224 1.00 0.00 O ATOM 248 CB LEU A 18 -6.170 -2.852 5.821 1.00 0.00 C ATOM 249 CG LEU A 18 -6.127 -2.322 7.269 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.545 -3.402 8.185 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.309 -1.046 7.470 1.00 0.00 C ATOM 0 H LEU A 18 -8.099 -1.167 5.508 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.308 -1.289 4.708 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.022 -3.526 5.732 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.273 -3.448 5.652 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.160 -2.072 7.512 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.513 -3.031 9.210 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.171 -4.293 8.141 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.536 -3.652 7.858 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.341 -0.755 8.520 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.275 -1.226 7.175 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.727 -0.246 6.859 1.00 0.00 H new ATOM 263 N ASN A 19 -5.725 -2.108 2.311 1.00 0.00 N ATOM 264 CA ASN A 19 -5.959 -2.608 0.947 1.00 0.00 C ATOM 265 C ASN A 19 -4.708 -2.975 0.146 1.00 0.00 C ATOM 266 O ASN A 19 -4.826 -3.309 -1.032 1.00 0.00 O ATOM 267 CB ASN A 19 -6.793 -1.608 0.128 1.00 0.00 C ATOM 268 CG ASN A 19 -7.767 -2.312 -0.814 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.092 -3.489 -0.651 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.265 -1.605 -1.811 1.00 0.00 N ATOM 0 H ASN A 19 -4.921 -1.486 2.398 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.499 -3.541 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.348 -0.959 0.805 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.127 -0.969 -0.451 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.928 -2.032 -2.458 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.987 -0.631 -1.934 1.00 0.00 H new ATOM 277 N TRP A 20 -3.521 -2.910 0.749 1.00 0.00 N ATOM 278 CA TRP A 20 -2.257 -3.136 0.060 1.00 0.00 C ATOM 279 C TRP A 20 -1.545 -4.336 0.666 1.00 0.00 C ATOM 280 O TRP A 20 -1.255 -4.347 1.861 1.00 0.00 O ATOM 281 CB TRP A 20 -1.422 -1.863 0.129 1.00 0.00 C ATOM 282 CG TRP A 20 -2.013 -0.724 -0.633 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.005 0.086 -0.204 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.672 -0.266 -1.970 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.347 0.967 -1.208 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.474 0.871 -2.279 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.740 -0.693 -2.936 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.273 1.614 -3.454 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.558 0.019 -4.136 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.302 1.187 -4.379 1.00 0.00 C ATOM 0 H TRP A 20 -3.412 -2.696 1.740 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.427 -3.367 -0.991 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.305 -1.570 1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.424 -2.070 -0.258 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.460 0.049 0.775 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.140 1.607 -1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.155 -1.582 -2.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.857 2.502 -3.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.153 -0.331 -4.870 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.128 1.759 -5.279 1.00 0.00 H new ATOM 301 N LEU A 21 -1.313 -5.354 -0.151 1.00 0.00 N ATOM 302 CA LEU A 21 -0.643 -6.604 0.166 1.00 0.00 C ATOM 303 C LEU A 21 0.850 -6.434 -0.107 1.00 0.00 C ATOM 304 O LEU A 21 1.238 -5.599 -0.934 1.00 0.00 O ATOM 305 CB LEU A 21 -1.181 -7.691 -0.783 1.00 0.00 C ATOM 306 CG LEU A 21 -2.689 -7.998 -0.683 1.00 0.00 C ATOM 307 CD1 LEU A 21 -3.061 -9.012 -1.760 1.00 0.00 C ATOM 308 CD2 LEU A 21 -3.019 -8.561 0.699 1.00 0.00 C ATOM 0 H LEU A 21 -1.612 -5.323 -1.126 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.815 -6.877 1.207 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.960 -7.391 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.631 -8.613 -0.595 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.259 -7.080 -0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.126 -9.235 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.834 -8.599 -2.743 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.489 -9.928 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.086 -8.775 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.455 -9.480 0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.751 -7.831 1.463 1.00 0.00 H new ATOM 320 N TYR A 22 1.687 -7.248 0.542 1.00 0.00 N ATOM 321 CA TYR A 22 3.091 -7.369 0.173 1.00 0.00 C ATOM 322 C TYR A 22 3.634 -8.747 0.578 1.00 0.00 C ATOM 323 O TYR A 22 3.037 -9.453 1.395 1.00 0.00 O ATOM 324 CB TYR A 22 3.906 -6.212 0.771 1.00 0.00 C ATOM 325 CG TYR A 22 4.170 -6.295 2.256 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.216 -7.111 2.705 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.435 -5.526 3.182 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.482 -7.210 4.071 1.00 0.00 C ATOM 329 CE2 TYR A 22 3.728 -5.610 4.559 1.00 0.00 C ATOM 330 CZ TYR A 22 4.724 -6.500 5.018 1.00 0.00 C ATOM 331 OH TYR A 22 4.938 -6.695 6.351 1.00 0.00 O ATOM 0 H TYR A 22 1.410 -7.834 1.329 1.00 0.00 H new ATOM 0 HA TYR A 22 3.186 -7.296 -0.910 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.864 -6.161 0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.382 -5.279 0.565 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.815 -7.662 1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.648 -4.873 2.837 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.287 -7.846 4.408 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.190 -4.993 5.263 1.00 0.00 H new ATOM 0 HH TYR A 22 5.533 -7.464 6.478 1.00 0.00 H new ATOM 341 N LYS A 23 4.805 -9.123 0.053 1.00 0.00 N ATOM 342 CA LYS A 23 5.571 -10.276 0.516 1.00 0.00 C ATOM 343 C LYS A 23 6.798 -9.777 1.272 1.00 0.00 C ATOM 344 O LYS A 23 7.677 -9.137 0.701 1.00 0.00 O ATOM 345 CB LYS A 23 5.976 -11.186 -0.651 1.00 0.00 C ATOM 346 CG LYS A 23 5.315 -12.569 -0.581 1.00 0.00 C ATOM 347 CD LYS A 23 6.154 -13.636 -1.289 1.00 0.00 C ATOM 348 CE LYS A 23 5.360 -14.764 -1.948 1.00 0.00 C ATOM 349 NZ LYS A 23 4.349 -15.440 -1.111 1.00 0.00 N ATOM 0 H LYS A 23 5.251 -8.624 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 23 4.949 -10.875 1.182 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.706 -10.706 -1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.059 -11.305 -0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.173 -12.851 0.462 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.326 -12.523 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.762 -13.149 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.841 -14.073 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.858 -14.359 -2.827 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.066 -15.515 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.652 -15.912 -1.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.815 -16.147 -0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.867 -14.738 -0.514 1.00 0.00 H new ATOM 363 N ASP A 24 6.833 -10.051 2.574 1.00 0.00 N ATOM 364 CA ASP A 24 7.972 -9.761 3.470 1.00 0.00 C ATOM 365 C ASP A 24 9.196 -10.576 2.989 1.00 0.00 C ATOM 366 O ASP A 24 9.048 -11.460 2.129 1.00 0.00 O ATOM 367 CB ASP A 24 7.572 -10.129 4.927 1.00 0.00 C ATOM 368 CG ASP A 24 7.602 -9.007 5.973 1.00 0.00 C ATOM 369 OD1 ASP A 24 8.535 -8.194 5.979 1.00 0.00 O ATOM 370 OD2 ASP A 24 6.652 -8.902 6.780 1.00 0.00 O ATOM 0 H ASP A 24 6.052 -10.494 3.058 1.00 0.00 H new ATOM 0 HA ASP A 24 8.233 -8.703 3.448 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.564 -10.542 4.905 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.235 -10.924 5.267 1.00 0.00 H new ATOM 375 N PRO A 25 10.401 -10.403 3.552 1.00 0.00 N ATOM 376 CA PRO A 25 11.564 -11.233 3.285 1.00 0.00 C ATOM 377 C PRO A 25 11.472 -12.557 4.072 1.00 0.00 C ATOM 378 O PRO A 25 12.476 -13.039 4.598 1.00 0.00 O ATOM 379 CB PRO A 25 12.750 -10.334 3.656 1.00 0.00 C ATOM 380 CG PRO A 25 12.229 -9.501 4.827 1.00 0.00 C ATOM 381 CD PRO A 25 10.710 -9.502 4.639 1.00 0.00 C ATOM 0 HA PRO A 25 11.660 -11.564 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.623 -10.922 3.941 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.050 -9.703 2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.512 -9.938 5.784 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.633 -8.489 4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.212 -9.822 5.554 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.352 -8.497 4.416 1.00 0.00 H new ATOM 389 N GLN A 26 10.268 -13.133 4.166 1.00 0.00 N ATOM 390 CA GLN A 26 9.926 -14.355 4.890 1.00 0.00 C ATOM 391 C GLN A 26 9.234 -15.368 3.956 1.00 0.00 C ATOM 392 O GLN A 26 9.161 -16.546 4.288 1.00 0.00 O ATOM 393 CB GLN A 26 9.024 -13.998 6.088 1.00 0.00 C ATOM 394 CG GLN A 26 9.664 -13.000 7.078 1.00 0.00 C ATOM 395 CD GLN A 26 8.640 -12.451 8.069 1.00 0.00 C ATOM 396 OE1 GLN A 26 7.761 -13.174 8.521 1.00 0.00 O ATOM 397 NE2 GLN A 26 8.676 -11.167 8.394 1.00 0.00 N ATOM 0 H GLN A 26 9.454 -12.727 3.705 1.00 0.00 H new ATOM 0 HA GLN A 26 10.838 -14.824 5.260 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.091 -13.576 5.715 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.769 -14.913 6.623 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.469 -13.493 7.623 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.113 -12.175 6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.409 -10.566 8.017 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.971 -10.780 9.021 1.00 0.00 H new ATOM 406 N GLY A 27 8.754 -14.931 2.783 1.00 0.00 N ATOM 407 CA GLY A 27 8.082 -15.738 1.767 1.00 0.00 C ATOM 408 C GLY A 27 6.553 -15.804 1.899 1.00 0.00 C ATOM 409 O GLY A 27 5.909 -16.408 1.042 1.00 0.00 O ATOM 0 H GLY A 27 8.831 -13.952 2.507 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.330 -15.338 0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.480 -16.752 1.808 1.00 0.00 H new ATOM 413 N LEU A 28 5.953 -15.173 2.911 1.00 0.00 N ATOM 414 CA LEU A 28 4.521 -15.151 3.230 1.00 0.00 C ATOM 415 C LEU A 28 3.884 -13.864 2.695 1.00 0.00 C ATOM 416 O LEU A 28 4.518 -12.803 2.762 1.00 0.00 O ATOM 417 CB LEU A 28 4.339 -15.158 4.762 1.00 0.00 C ATOM 418 CG LEU A 28 4.663 -16.455 5.525 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.834 -17.634 5.009 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.151 -16.811 5.532 1.00 0.00 C ATOM 0 H LEU A 28 6.494 -14.623 3.579 1.00 0.00 H new ATOM 0 HA LEU A 28 4.051 -16.023 2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.961 -14.364 5.175 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.303 -14.895 4.976 1.00 0.00 H new ATOM 0 HG LEU A 28 4.387 -16.255 6.560 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.090 -18.532 5.571 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.774 -17.416 5.136 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.048 -17.794 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.301 -17.736 6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.498 -16.943 4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.715 -16.008 6.006 1.00 0.00 H new ATOM 432 N VAL A 29 2.643 -13.925 2.199 1.00 0.00 N ATOM 433 CA VAL A 29 1.864 -12.743 1.815 1.00 0.00 C ATOM 434 C VAL A 29 1.256 -12.148 3.075 1.00 0.00 C ATOM 435 O VAL A 29 0.205 -12.591 3.553 1.00 0.00 O ATOM 436 CB VAL A 29 0.772 -13.049 0.771 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.036 -11.768 0.338 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.424 -13.655 -0.466 1.00 0.00 C ATOM 0 H VAL A 29 2.147 -14.804 2.052 1.00 0.00 H new ATOM 0 HA VAL A 29 2.535 -12.031 1.335 1.00 0.00 H new ATOM 0 HB VAL A 29 0.057 -13.737 1.223 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.727 -12.018 -0.399 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.435 -11.308 1.207 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.749 -11.070 -0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.658 -13.875 -1.210 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.142 -12.948 -0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.938 -14.576 -0.192 1.00 0.00 H new ATOM 448 N GLN A 30 1.927 -11.135 3.603 1.00 0.00 N ATOM 449 CA GLN A 30 1.345 -10.330 4.659 1.00 0.00 C ATOM 450 C GLN A 30 0.281 -9.425 4.033 1.00 0.00 C ATOM 451 O GLN A 30 0.336 -9.088 2.845 1.00 0.00 O ATOM 452 CB GLN A 30 2.412 -9.488 5.375 1.00 0.00 C ATOM 453 CG GLN A 30 3.611 -10.272 5.931 1.00 0.00 C ATOM 454 CD GLN A 30 3.246 -11.406 6.893 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.232 -11.369 7.590 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.073 -12.438 6.946 1.00 0.00 N ATOM 0 H GLN A 30 2.866 -10.855 3.319 1.00 0.00 H new ATOM 0 HA GLN A 30 0.897 -10.982 5.409 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.783 -8.736 4.679 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.936 -8.954 6.198 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.173 -10.690 5.096 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.274 -9.577 6.446 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.909 -12.452 6.361 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.875 -13.219 7.571 1.00 0.00 H new ATOM 465 N GLY A 31 -0.657 -8.964 4.854 1.00 0.00 N ATOM 466 CA GLY A 31 -1.541 -7.874 4.498 1.00 0.00 C ATOM 467 C GLY A 31 -3.005 -8.285 4.361 1.00 0.00 C ATOM 468 O GLY A 31 -3.364 -9.444 4.606 1.00 0.00 O ATOM 0 H GLY A 31 -0.821 -9.341 5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.462 -7.093 5.255 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.206 -7.440 3.556 1.00 0.00 H new ATOM 472 N PRO A 32 -3.860 -7.335 3.949 1.00 0.00 N ATOM 473 CA PRO A 32 -3.470 -6.019 3.460 1.00 0.00 C ATOM 474 C PRO A 32 -3.179 -5.023 4.590 1.00 0.00 C ATOM 475 O PRO A 32 -3.450 -5.293 5.761 1.00 0.00 O ATOM 476 CB PRO A 32 -4.647 -5.588 2.595 1.00 0.00 C ATOM 477 CG PRO A 32 -5.847 -6.175 3.323 1.00 0.00 C ATOM 478 CD PRO A 32 -5.290 -7.519 3.779 1.00 0.00 C ATOM 0 HA PRO A 32 -2.533 -6.051 2.905 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.714 -4.503 2.518 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.563 -5.975 1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.163 -5.555 4.162 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.710 -6.289 2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.754 -7.835 4.713 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.497 -8.295 3.042 1.00 0.00 H new ATOM 486 N PHE A 33 -2.638 -3.863 4.227 1.00 0.00 N ATOM 487 CA PHE A 33 -2.253 -2.769 5.111 1.00 0.00 C ATOM 488 C PHE A 33 -2.727 -1.435 4.533 1.00 0.00 C ATOM 489 O PHE A 33 -3.126 -1.361 3.364 1.00 0.00 O ATOM 490 CB PHE A 33 -0.729 -2.766 5.272 1.00 0.00 C ATOM 491 CG PHE A 33 -0.184 -4.004 5.949 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.187 -4.091 7.353 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.357 -5.054 5.186 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.402 -5.196 7.994 1.00 0.00 C ATOM 495 CE2 PHE A 33 0.912 -6.169 5.831 1.00 0.00 C ATOM 496 CZ PHE A 33 0.950 -6.241 7.233 1.00 0.00 C ATOM 0 H PHE A 33 -2.446 -3.650 3.248 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.720 -2.907 6.086 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.269 -2.669 4.288 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.436 -1.889 5.849 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.643 -3.307 7.940 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.345 -5.002 4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.433 -5.241 9.073 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.314 -6.981 5.243 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.397 -7.094 7.722 1.00 0.00 H new ATOM 506 N SER A 34 -2.714 -0.390 5.360 1.00 0.00 N ATOM 507 CA SER A 34 -3.034 0.973 4.975 1.00 0.00 C ATOM 508 C SER A 34 -1.823 1.606 4.305 1.00 0.00 C ATOM 509 O SER A 34 -0.679 1.285 4.639 1.00 0.00 O ATOM 510 CB SER A 34 -3.455 1.776 6.217 1.00 0.00 C ATOM 511 OG SER A 34 -2.815 1.342 7.396 1.00 0.00 O ATOM 0 H SER A 34 -2.472 -0.478 6.347 1.00 0.00 H new ATOM 0 HA SER A 34 -3.864 0.974 4.268 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.230 2.830 6.055 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.534 1.697 6.346 1.00 0.00 H new ATOM 0 HG SER A 34 -3.118 1.887 8.152 1.00 0.00 H new ATOM 517 N LEU A 35 -2.065 2.576 3.422 1.00 0.00 N ATOM 518 CA LEU A 35 -0.980 3.371 2.861 1.00 0.00 C ATOM 519 C LEU A 35 -0.310 4.200 3.948 1.00 0.00 C ATOM 520 O LEU A 35 0.890 4.442 3.864 1.00 0.00 O ATOM 521 CB LEU A 35 -1.475 4.319 1.767 1.00 0.00 C ATOM 522 CG LEU A 35 -1.860 3.613 0.463 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.563 4.595 -0.477 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.607 3.042 -0.208 1.00 0.00 C ATOM 0 H LEU A 35 -2.995 2.826 3.085 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.268 2.670 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.339 4.869 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.697 5.053 1.556 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.544 2.795 0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.833 4.084 -1.401 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.464 4.977 0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.893 5.425 -0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.887 2.541 -1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.089 3.852 -0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.130 2.326 0.461 1.00 0.00 H new ATOM 536 N THR A 36 -1.055 4.644 4.961 1.00 0.00 N ATOM 537 CA THR A 36 -0.479 5.362 6.088 1.00 0.00 C ATOM 538 C THR A 36 0.552 4.475 6.797 1.00 0.00 C ATOM 539 O THR A 36 1.698 4.893 6.934 1.00 0.00 O ATOM 540 CB THR A 36 -1.601 5.793 7.039 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.638 6.433 6.327 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.085 6.734 8.122 1.00 0.00 C ATOM 0 H THR A 36 -2.065 4.515 5.020 1.00 0.00 H new ATOM 0 HA THR A 36 0.037 6.257 5.739 1.00 0.00 H new ATOM 0 HB THR A 36 -1.985 4.890 7.513 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.346 6.700 6.950 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.907 7.019 8.778 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.314 6.230 8.705 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.664 7.626 7.658 1.00 0.00 H new ATOM 550 N GLN A 37 0.179 3.251 7.202 1.00 0.00 N ATOM 551 CA GLN A 37 1.095 2.332 7.878 1.00 0.00 C ATOM 552 C GLN A 37 2.295 2.050 6.980 1.00 0.00 C ATOM 553 O GLN A 37 3.430 2.205 7.419 1.00 0.00 O ATOM 554 CB GLN A 37 0.362 1.041 8.291 1.00 0.00 C ATOM 555 CG GLN A 37 -0.452 1.307 9.564 1.00 0.00 C ATOM 556 CD GLN A 37 -1.503 0.250 9.897 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.308 -0.959 9.768 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.644 0.703 10.391 1.00 0.00 N ATOM 0 H GLN A 37 -0.760 2.877 7.069 1.00 0.00 H new ATOM 0 HA GLN A 37 1.464 2.794 8.794 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.296 0.709 7.487 1.00 0.00 H new ATOM 0 HB3 GLN A 37 1.081 0.241 8.466 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.236 1.390 10.405 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.949 2.272 9.463 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.793 1.707 10.493 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.375 0.048 10.670 1.00 0.00 H new ATOM 567 N LEU A 38 2.056 1.711 5.709 1.00 0.00 N ATOM 568 CA LEU A 38 3.132 1.429 4.766 1.00 0.00 C ATOM 569 C LEU A 38 4.088 2.616 4.635 1.00 0.00 C ATOM 570 O LEU A 38 5.300 2.416 4.657 1.00 0.00 O ATOM 571 CB LEU A 38 2.576 1.013 3.397 1.00 0.00 C ATOM 572 CG LEU A 38 1.915 -0.379 3.392 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.086 -0.531 2.117 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.935 -1.521 3.464 1.00 0.00 C ATOM 0 H LEU A 38 1.120 1.626 5.312 1.00 0.00 H new ATOM 0 HA LEU A 38 3.703 0.590 5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.845 1.753 3.072 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.386 1.023 2.668 1.00 0.00 H new ATOM 0 HG LEU A 38 1.289 -0.446 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.614 -1.514 2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.317 0.241 2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.735 -0.429 1.247 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.412 -2.477 3.457 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.603 -1.467 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.516 -1.432 4.382 1.00 0.00 H new ATOM 586 N LYS A 39 3.574 3.846 4.524 1.00 0.00 N ATOM 587 CA LYS A 39 4.416 5.034 4.478 1.00 0.00 C ATOM 588 C LYS A 39 5.198 5.186 5.767 1.00 0.00 C ATOM 589 O LYS A 39 6.414 5.299 5.693 1.00 0.00 O ATOM 590 CB LYS A 39 3.618 6.307 4.162 1.00 0.00 C ATOM 591 CG LYS A 39 4.573 7.508 4.089 1.00 0.00 C ATOM 592 CD LYS A 39 4.158 8.618 3.116 1.00 0.00 C ATOM 593 CE LYS A 39 3.492 9.824 3.786 1.00 0.00 C ATOM 594 NZ LYS A 39 3.793 11.060 3.032 1.00 0.00 N ATOM 0 H LYS A 39 2.574 4.039 4.465 1.00 0.00 H new ATOM 0 HA LYS A 39 5.121 4.896 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.089 6.192 3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.863 6.476 4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.666 7.938 5.086 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.561 7.148 3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.040 8.959 2.574 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.472 8.201 2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.414 9.673 3.834 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.846 9.920 4.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.336 11.870 3.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.822 11.210 3.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.434 10.970 2.060 1.00 0.00 H new ATOM 608 N ALA A 40 4.536 5.183 6.923 1.00 0.00 N ATOM 609 CA ALA A 40 5.192 5.405 8.201 1.00 0.00 C ATOM 610 C ALA A 40 6.263 4.348 8.483 1.00 0.00 C ATOM 611 O ALA A 40 7.230 4.618 9.195 1.00 0.00 O ATOM 612 CB ALA A 40 4.155 5.393 9.322 1.00 0.00 C ATOM 0 H ALA A 40 3.531 5.026 6.995 1.00 0.00 H new ATOM 0 HA ALA A 40 5.684 6.377 8.156 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.651 5.560 10.278 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.424 6.183 9.150 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.649 4.428 9.339 1.00 0.00 H new ATOM 618 N TRP A 41 6.093 3.133 7.965 1.00 0.00 N ATOM 619 CA TRP A 41 7.088 2.080 8.051 1.00 0.00 C ATOM 620 C TRP A 41 8.262 2.357 7.119 1.00 0.00 C ATOM 621 O TRP A 41 9.407 2.223 7.553 1.00 0.00 O ATOM 622 CB TRP A 41 6.410 0.739 7.768 1.00 0.00 C ATOM 623 CG TRP A 41 5.483 0.255 8.843 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.638 0.474 10.168 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.282 -0.570 8.723 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.669 -0.206 10.863 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.791 -0.850 10.030 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.577 -1.143 7.648 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.681 -1.668 10.268 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.460 -1.971 7.865 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.016 -2.236 9.174 1.00 0.00 C ATOM 0 H TRP A 41 5.247 2.854 7.468 1.00 0.00 H new ATOM 0 HA TRP A 41 7.509 2.044 9.056 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.849 0.822 6.837 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.182 -0.014 7.609 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.406 1.090 10.612 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.609 -0.229 11.881 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.900 -0.943 6.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.343 -1.858 11.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.941 -2.405 7.023 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.162 -2.878 9.335 1.00 0.00 H new ATOM 642 N SER A 42 8.010 2.798 5.883 1.00 0.00 N ATOM 643 CA SER A 42 9.082 3.198 4.984 1.00 0.00 C ATOM 644 C SER A 42 9.862 4.389 5.567 1.00 0.00 C ATOM 645 O SER A 42 11.092 4.373 5.556 1.00 0.00 O ATOM 646 CB SER A 42 8.532 3.510 3.585 1.00 0.00 C ATOM 647 OG SER A 42 9.366 2.913 2.608 1.00 0.00 O ATOM 0 H SER A 42 7.073 2.885 5.488 1.00 0.00 H new ATOM 0 HA SER A 42 9.779 2.366 4.883 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.514 3.132 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.488 4.588 3.432 1.00 0.00 H new ATOM 0 HG SER A 42 9.015 3.110 1.714 1.00 0.00 H new ATOM 653 N ASP A 43 9.156 5.372 6.135 1.00 0.00 N ATOM 654 CA ASP A 43 9.691 6.547 6.830 1.00 0.00 C ATOM 655 C ASP A 43 10.640 6.122 7.953 1.00 0.00 C ATOM 656 O ASP A 43 11.559 6.864 8.303 1.00 0.00 O ATOM 657 CB ASP A 43 8.543 7.372 7.464 1.00 0.00 C ATOM 658 CG ASP A 43 7.903 8.450 6.586 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.605 9.109 5.783 1.00 0.00 O ATOM 660 OD2 ASP A 43 6.689 8.719 6.760 1.00 0.00 O ATOM 0 H ASP A 43 8.136 5.368 6.121 1.00 0.00 H new ATOM 0 HA ASP A 43 10.225 7.148 6.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.761 6.681 7.778 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.926 7.851 8.365 1.00 0.00 H new ATOM 665 N ALA A 44 10.403 4.954 8.553 1.00 0.00 N ATOM 666 CA ALA A 44 11.124 4.425 9.698 1.00 0.00 C ATOM 667 C ALA A 44 12.186 3.392 9.298 1.00 0.00 C ATOM 668 O ALA A 44 12.780 2.789 10.194 1.00 0.00 O ATOM 669 CB ALA A 44 10.100 3.840 10.675 1.00 0.00 C ATOM 0 H ALA A 44 9.666 4.326 8.233 1.00 0.00 H new ATOM 0 HA ALA A 44 11.677 5.233 10.178 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.617 3.435 11.545 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.412 4.623 10.993 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.541 3.044 10.183 1.00 0.00 H new ATOM 675 N GLU A 45 12.452 3.198 7.999 1.00 0.00 N ATOM 676 CA GLU A 45 13.408 2.228 7.447 1.00 0.00 C ATOM 677 C GLU A 45 13.028 0.772 7.762 1.00 0.00 C ATOM 678 O GLU A 45 13.884 -0.113 7.710 1.00 0.00 O ATOM 679 CB GLU A 45 14.859 2.550 7.873 1.00 0.00 C ATOM 680 CG GLU A 45 15.359 3.918 7.410 1.00 0.00 C ATOM 681 CD GLU A 45 15.705 3.932 5.923 1.00 0.00 C ATOM 682 OE1 GLU A 45 16.870 3.620 5.568 1.00 0.00 O ATOM 683 OE2 GLU A 45 14.848 4.354 5.116 1.00 0.00 O ATOM 0 H GLU A 45 11.985 3.738 7.271 1.00 0.00 H new ATOM 0 HA GLU A 45 13.356 2.328 6.363 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.926 2.500 8.960 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.521 1.780 7.477 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.595 4.669 7.611 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.240 4.196 7.989 1.00 0.00 H new ATOM 690 N TYR A 46 11.762 0.487 8.079 1.00 0.00 N ATOM 691 CA TYR A 46 11.300 -0.887 8.259 1.00 0.00 C ATOM 692 C TYR A 46 11.122 -1.629 6.929 1.00 0.00 C ATOM 693 O TYR A 46 10.815 -2.819 6.950 1.00 0.00 O ATOM 694 CB TYR A 46 10.001 -0.917 9.074 1.00 0.00 C ATOM 695 CG TYR A 46 10.160 -0.628 10.554 1.00 0.00 C ATOM 696 CD1 TYR A 46 11.083 -1.367 11.318 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.333 0.313 11.190 1.00 0.00 C ATOM 698 CE1 TYR A 46 11.180 -1.177 12.703 1.00 0.00 C ATOM 699 CE2 TYR A 46 9.413 0.502 12.580 1.00 0.00 C ATOM 700 CZ TYR A 46 10.340 -0.244 13.341 1.00 0.00 C ATOM 701 OH TYR A 46 10.399 -0.091 14.691 1.00 0.00 O ATOM 0 H TYR A 46 11.039 1.193 8.216 1.00 0.00 H new ATOM 0 HA TYR A 46 12.078 -1.413 8.812 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.308 -0.190 8.651 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.542 -1.899 8.959 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.723 -2.088 10.832 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.633 0.894 10.608 1.00 0.00 H new ATOM 0 HE1 TYR A 46 11.896 -1.744 13.279 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.766 1.217 13.066 1.00 0.00 H new ATOM 0 HH TYR A 46 9.755 0.593 14.971 1.00 0.00 H new ATOM 711 N PHE A 47 11.319 -0.978 5.780 1.00 0.00 N ATOM 712 CA PHE A 47 11.221 -1.594 4.465 1.00 0.00 C ATOM 713 C PHE A 47 12.491 -1.336 3.671 1.00 0.00 C ATOM 714 O PHE A 47 13.382 -0.606 4.103 1.00 0.00 O ATOM 715 CB PHE A 47 9.964 -1.104 3.736 1.00 0.00 C ATOM 716 CG PHE A 47 8.646 -1.529 4.354 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.461 -2.822 4.890 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.571 -0.626 4.351 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.223 -3.201 5.432 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.327 -1.019 4.861 1.00 0.00 C ATOM 721 CZ PHE A 47 6.148 -2.302 5.409 1.00 0.00 C ATOM 0 H PHE A 47 11.556 0.013 5.743 1.00 0.00 H new ATOM 0 HA PHE A 47 11.122 -2.674 4.577 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.991 -0.015 3.693 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.997 -1.465 2.708 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.280 -3.526 4.883 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.703 0.370 3.956 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.099 -4.182 5.865 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.496 -0.329 4.833 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.188 -2.593 5.810 1.00 0.00 H new ATOM 731 N THR A 48 12.587 -1.996 2.521 1.00 0.00 N ATOM 732 CA THR A 48 13.824 -2.117 1.784 1.00 0.00 C ATOM 733 C THR A 48 13.831 -1.142 0.608 1.00 0.00 C ATOM 734 O THR A 48 12.790 -0.803 0.046 1.00 0.00 O ATOM 735 CB THR A 48 13.999 -3.585 1.353 1.00 0.00 C ATOM 736 OG1 THR A 48 13.009 -4.002 0.434 1.00 0.00 O ATOM 737 CG2 THR A 48 13.931 -4.551 2.542 1.00 0.00 C ATOM 0 H THR A 48 11.797 -2.463 2.077 1.00 0.00 H new ATOM 0 HA THR A 48 14.677 -1.850 2.408 1.00 0.00 H new ATOM 0 HB THR A 48 14.984 -3.618 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.163 -4.938 0.189 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.060 -5.574 2.188 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.723 -4.311 3.252 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.962 -4.456 3.033 1.00 0.00 H new ATOM 745 N LYS A 49 15.023 -0.763 0.154 1.00 0.00 N ATOM 746 CA LYS A 49 15.258 0.194 -0.928 1.00 0.00 C ATOM 747 C LYS A 49 14.654 -0.268 -2.275 1.00 0.00 C ATOM 748 O LYS A 49 14.596 0.509 -3.229 1.00 0.00 O ATOM 749 CB LYS A 49 16.783 0.462 -0.962 1.00 0.00 C ATOM 750 CG LYS A 49 17.225 1.906 -1.215 1.00 0.00 C ATOM 751 CD LYS A 49 16.827 2.382 -2.601 1.00 0.00 C ATOM 752 CE LYS A 49 17.713 3.528 -3.071 1.00 0.00 C ATOM 753 NZ LYS A 49 17.125 4.189 -4.247 1.00 0.00 N ATOM 0 H LYS A 49 15.890 -1.130 0.546 1.00 0.00 H new ATOM 0 HA LYS A 49 14.736 1.133 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.206 0.139 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 49 17.221 -0.168 -1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 49 16.780 2.559 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 49 18.307 1.980 -1.102 1.00 0.00 H new ATOM 0 HD2 LYS A 49 16.897 1.553 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 49 15.786 2.705 -2.591 1.00 0.00 H new ATOM 0 HE2 LYS A 49 17.839 4.251 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 49 18.705 3.150 -3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 17.743 4.967 -4.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 17.028 3.500 -5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 16.188 4.567 -4.000 1.00 0.00 H new ATOM 767 N GLN A 50 14.169 -1.512 -2.379 1.00 0.00 N ATOM 768 CA GLN A 50 13.451 -2.054 -3.533 1.00 0.00 C ATOM 769 C GLN A 50 12.145 -2.749 -3.099 1.00 0.00 C ATOM 770 O GLN A 50 11.758 -3.761 -3.694 1.00 0.00 O ATOM 771 CB GLN A 50 14.372 -2.989 -4.346 1.00 0.00 C ATOM 772 CG GLN A 50 15.569 -2.292 -5.010 1.00 0.00 C ATOM 773 CD GLN A 50 16.888 -2.559 -4.292 1.00 0.00 C ATOM 774 OE1 GLN A 50 17.382 -1.747 -3.521 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.503 -3.700 -4.535 1.00 0.00 N ATOM 0 H GLN A 50 14.272 -2.195 -1.628 1.00 0.00 H new ATOM 0 HA GLN A 50 13.163 -1.230 -4.186 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.745 -3.772 -3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.779 -3.478 -5.119 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.650 -2.628 -6.044 1.00 0.00 H new ATOM 0 HG3 GLN A 50 15.387 -1.218 -5.037 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.090 -4.375 -5.178 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.392 -3.907 -4.080 1.00 0.00 H new ATOM 784 N PHE A 51 11.468 -2.256 -2.058 1.00 0.00 N ATOM 785 CA PHE A 51 10.205 -2.813 -1.588 1.00 0.00 C ATOM 786 C PHE A 51 9.075 -2.475 -2.562 1.00 0.00 C ATOM 787 O PHE A 51 9.014 -1.368 -3.110 1.00 0.00 O ATOM 788 CB PHE A 51 9.882 -2.239 -0.206 1.00 0.00 C ATOM 789 CG PHE A 51 8.870 -3.027 0.595 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.300 -4.102 1.396 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.522 -2.628 0.618 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.386 -4.758 2.237 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.611 -3.277 1.467 1.00 0.00 C ATOM 794 CZ PHE A 51 7.049 -4.329 2.285 1.00 0.00 C ATOM 0 H PHE A 51 11.787 -1.453 -1.516 1.00 0.00 H new ATOM 0 HA PHE A 51 10.298 -3.897 -1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.806 -2.174 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.512 -1.221 -0.330 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.331 -4.422 1.364 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.187 -1.822 -0.018 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.710 -5.590 2.845 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.577 -2.967 1.490 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.354 -4.812 2.956 1.00 0.00 H new ATOM 804 N ARG A 52 8.142 -3.405 -2.772 1.00 0.00 N ATOM 805 CA ARG A 52 6.935 -3.167 -3.550 1.00 0.00 C ATOM 806 C ARG A 52 5.692 -3.615 -2.809 1.00 0.00 C ATOM 807 O ARG A 52 5.763 -4.487 -1.941 1.00 0.00 O ATOM 808 CB ARG A 52 7.019 -3.911 -4.882 1.00 0.00 C ATOM 809 CG ARG A 52 7.985 -3.252 -5.856 1.00 0.00 C ATOM 810 CD ARG A 52 9.432 -3.708 -5.734 1.00 0.00 C ATOM 811 NE ARG A 52 10.092 -3.772 -7.044 1.00 0.00 N ATOM 812 CZ ARG A 52 11.243 -4.406 -7.281 1.00 0.00 C ATOM 813 NH1 ARG A 52 11.943 -4.921 -6.274 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.691 -4.504 -8.525 1.00 0.00 N ATOM 0 H ARG A 52 8.208 -4.353 -2.401 1.00 0.00 H new ATOM 0 HA ARG A 52 6.863 -2.093 -3.722 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.334 -4.939 -4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.028 -3.956 -5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.643 -3.447 -6.872 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.946 -2.173 -5.709 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.976 -3.022 -5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.466 -4.689 -5.261 1.00 0.00 H new ATOM 0 HE ARG A 52 9.640 -3.300 -7.827 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.601 -4.832 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.822 -5.405 -6.459 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.157 -4.097 -9.293 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.569 -4.987 -8.714 1.00 0.00 H new ATOM 828 N VAL A 53 4.553 -3.080 -3.227 1.00 0.00 N ATOM 829 CA VAL A 53 3.234 -3.397 -2.709 1.00 0.00 C ATOM 830 C VAL A 53 2.303 -3.594 -3.896 1.00 0.00 C ATOM 831 O VAL A 53 2.501 -2.969 -4.939 1.00 0.00 O ATOM 832 CB VAL A 53 2.756 -2.271 -1.764 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.611 -2.241 -0.492 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.796 -0.863 -2.389 1.00 0.00 C ATOM 0 H VAL A 53 4.525 -2.382 -3.970 1.00 0.00 H new ATOM 0 HA VAL A 53 3.248 -4.314 -2.119 1.00 0.00 H new ATOM 0 HB VAL A 53 1.715 -2.510 -1.546 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.261 -1.443 0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.528 -3.197 0.025 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.653 -2.062 -0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.445 -0.132 -1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.819 -0.623 -2.680 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.153 -0.837 -3.268 1.00 0.00 H new ATOM 844 N TRP A 54 1.292 -4.444 -3.745 1.00 0.00 N ATOM 845 CA TRP A 54 0.231 -4.615 -4.731 1.00 0.00 C ATOM 846 C TRP A 54 -1.103 -4.443 -4.017 1.00 0.00 C ATOM 847 O TRP A 54 -1.172 -4.588 -2.796 1.00 0.00 O ATOM 848 CB TRP A 54 0.380 -5.961 -5.465 1.00 0.00 C ATOM 849 CG TRP A 54 0.300 -7.247 -4.697 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.760 -8.088 -4.693 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.351 -7.933 -3.948 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.448 -9.229 -3.983 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.841 -9.187 -3.504 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.697 -7.648 -3.630 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.620 -10.092 -2.771 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.498 -8.579 -2.940 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.957 -9.798 -2.507 1.00 0.00 C ATOM 0 H TRP A 54 1.185 -5.040 -2.924 1.00 0.00 H new ATOM 0 HA TRP A 54 0.292 -3.860 -5.515 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.389 -5.996 -6.237 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.343 -5.947 -5.975 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.708 -7.895 -5.173 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.092 -10.006 -3.832 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.120 -6.698 -3.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.186 -11.014 -2.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.535 -8.352 -2.743 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.573 -10.506 -1.972 1.00 0.00 H new ATOM 868 N MET A 55 -2.161 -4.097 -4.745 1.00 0.00 N ATOM 869 CA MET A 55 -3.486 -4.023 -4.141 1.00 0.00 C ATOM 870 C MET A 55 -4.076 -5.422 -3.994 1.00 0.00 C ATOM 871 O MET A 55 -3.524 -6.409 -4.483 1.00 0.00 O ATOM 872 CB MET A 55 -4.385 -3.042 -4.910 1.00 0.00 C ATOM 873 CG MET A 55 -4.049 -1.616 -4.435 1.00 0.00 C ATOM 874 SD MET A 55 -5.270 -0.338 -4.829 1.00 0.00 S ATOM 875 CE MET A 55 -4.417 0.544 -6.162 1.00 0.00 C ATOM 0 H MET A 55 -2.128 -3.867 -5.738 1.00 0.00 H new ATOM 0 HA MET A 55 -3.408 -3.617 -3.132 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.220 -3.135 -5.983 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.436 -3.266 -4.729 1.00 0.00 H new ATOM 0 HG2 MET A 55 -3.911 -1.638 -3.354 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.094 -1.325 -4.872 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.131 0.796 -6.946 1.00 0.00 H new ATOM 0 HE2 MET A 55 -3.973 1.458 -5.768 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.633 -0.091 -6.575 1.00 0.00 H new ATOM 885 N THR A 56 -5.185 -5.522 -3.267 1.00 0.00 N ATOM 886 CA THR A 56 -5.847 -6.789 -3.037 1.00 0.00 C ATOM 887 C THR A 56 -6.332 -7.405 -4.358 1.00 0.00 C ATOM 888 O THR A 56 -6.567 -6.702 -5.347 1.00 0.00 O ATOM 889 CB THR A 56 -6.973 -6.587 -2.021 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.810 -5.494 -2.372 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.427 -6.397 -0.602 1.00 0.00 C ATOM 0 H THR A 56 -5.644 -4.726 -2.825 1.00 0.00 H new ATOM 0 HA THR A 56 -5.143 -7.507 -2.617 1.00 0.00 H new ATOM 0 HB THR A 56 -7.574 -7.496 -2.039 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.931 -4.911 -1.593 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.256 -6.256 0.091 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.856 -7.279 -0.311 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.780 -5.520 -0.576 1.00 0.00 H new ATOM 899 N GLY A 57 -6.461 -8.733 -4.381 1.00 0.00 N ATOM 900 CA GLY A 57 -6.837 -9.540 -5.537 1.00 0.00 C ATOM 901 C GLY A 57 -5.772 -9.605 -6.631 1.00 0.00 C ATOM 902 O GLY A 57 -5.762 -10.574 -7.388 1.00 0.00 O ATOM 0 H GLY A 57 -6.297 -9.301 -3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.059 -10.553 -5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.755 -9.137 -5.964 1.00 0.00 H new ATOM 906 N GLU A 58 -4.875 -8.622 -6.721 1.00 0.00 N ATOM 907 CA GLU A 58 -3.909 -8.529 -7.802 1.00 0.00 C ATOM 908 C GLU A 58 -2.783 -9.558 -7.654 1.00 0.00 C ATOM 909 O GLU A 58 -2.681 -10.297 -6.662 1.00 0.00 O ATOM 910 CB GLU A 58 -3.383 -7.082 -7.890 1.00 0.00 C ATOM 911 CG GLU A 58 -4.406 -6.138 -8.536 1.00 0.00 C ATOM 912 CD GLU A 58 -4.394 -6.289 -10.059 1.00 0.00 C ATOM 913 OE1 GLU A 58 -4.906 -7.306 -10.580 1.00 0.00 O ATOM 914 OE2 GLU A 58 -3.827 -5.395 -10.733 1.00 0.00 O ATOM 0 H GLU A 58 -4.803 -7.867 -6.039 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.402 -8.773 -8.743 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.139 -6.723 -6.890 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.459 -7.066 -8.468 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.403 -6.356 -8.152 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.178 -5.107 -8.266 1.00 0.00 H new ATOM 921 N SER A 59 -1.939 -9.621 -8.681 1.00 0.00 N ATOM 922 CA SER A 59 -0.718 -10.391 -8.737 1.00 0.00 C ATOM 923 C SER A 59 0.430 -9.609 -8.109 1.00 0.00 C ATOM 924 O SER A 59 0.504 -8.384 -8.235 1.00 0.00 O ATOM 925 CB SER A 59 -0.421 -10.739 -10.204 1.00 0.00 C ATOM 926 OG SER A 59 -1.076 -9.887 -11.141 1.00 0.00 O ATOM 0 H SER A 59 -2.107 -9.102 -9.543 1.00 0.00 H new ATOM 0 HA SER A 59 -0.832 -11.314 -8.169 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.655 -10.686 -10.370 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.722 -11.770 -10.392 1.00 0.00 H new ATOM 0 HG SER A 59 -0.843 -10.162 -12.052 1.00 0.00 H new ATOM 932 N MET A 60 1.391 -10.326 -7.522 1.00 0.00 N ATOM 933 CA MET A 60 2.638 -9.724 -7.062 1.00 0.00 C ATOM 934 C MET A 60 3.459 -9.157 -8.231 1.00 0.00 C ATOM 935 O MET A 60 4.238 -8.227 -8.051 1.00 0.00 O ATOM 936 CB MET A 60 3.445 -10.756 -6.266 1.00 0.00 C ATOM 937 CG MET A 60 4.687 -10.085 -5.664 1.00 0.00 C ATOM 938 SD MET A 60 5.712 -10.975 -4.460 1.00 0.00 S ATOM 939 CE MET A 60 5.140 -12.672 -4.692 1.00 0.00 C ATOM 0 H MET A 60 1.325 -11.330 -7.355 1.00 0.00 H new ATOM 0 HA MET A 60 2.397 -8.884 -6.410 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.829 -11.182 -5.474 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.743 -11.579 -6.915 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.335 -9.802 -6.493 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.357 -9.162 -5.188 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.855 -13.362 -4.243 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.168 -12.797 -4.216 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.052 -12.884 -5.758 1.00 0.00 H new ATOM 949 N GLU A 61 3.282 -9.675 -9.448 1.00 0.00 N ATOM 950 CA GLU A 61 3.900 -9.115 -10.652 1.00 0.00 C ATOM 951 C GLU A 61 3.234 -7.795 -11.068 1.00 0.00 C ATOM 952 O GLU A 61 3.737 -7.098 -11.947 1.00 0.00 O ATOM 953 CB GLU A 61 3.873 -10.175 -11.767 1.00 0.00 C ATOM 954 CG GLU A 61 4.842 -11.317 -11.414 1.00 0.00 C ATOM 955 CD GLU A 61 4.687 -12.527 -12.329 1.00 0.00 C ATOM 956 OE1 GLU A 61 3.812 -13.378 -12.025 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.479 -12.650 -13.290 1.00 0.00 O ATOM 0 H GLU A 61 2.705 -10.497 -9.627 1.00 0.00 H new ATOM 0 HA GLU A 61 4.940 -8.863 -10.445 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.863 -10.566 -11.888 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.156 -9.725 -12.718 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.867 -10.950 -11.475 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.674 -11.624 -10.382 1.00 0.00 H new ATOM 964 N SER A 62 2.121 -7.430 -10.432 1.00 0.00 N ATOM 965 CA SER A 62 1.410 -6.168 -10.569 1.00 0.00 C ATOM 966 C SER A 62 1.664 -5.326 -9.294 1.00 0.00 C ATOM 967 O SER A 62 0.805 -4.545 -8.878 1.00 0.00 O ATOM 968 CB SER A 62 -0.071 -6.506 -10.835 1.00 0.00 C ATOM 969 OG SER A 62 -0.650 -5.754 -11.891 1.00 0.00 O ATOM 0 H SER A 62 1.666 -8.052 -9.764 1.00 0.00 H new ATOM 0 HA SER A 62 1.755 -5.559 -11.405 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.155 -7.567 -11.069 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.643 -6.334 -9.923 1.00 0.00 H new ATOM 0 HG SER A 62 -1.586 -6.019 -12.006 1.00 0.00 H new ATOM 975 N ALA A 63 2.808 -5.525 -8.621 1.00 0.00 N ATOM 976 CA ALA A 63 3.255 -4.743 -7.476 1.00 0.00 C ATOM 977 C ALA A 63 4.140 -3.585 -7.929 1.00 0.00 C ATOM 978 O ALA A 63 5.102 -3.790 -8.670 1.00 0.00 O ATOM 979 CB ALA A 63 4.034 -5.637 -6.505 1.00 0.00 C ATOM 0 H ALA A 63 3.465 -6.263 -8.875 1.00 0.00 H new ATOM 0 HA ALA A 63 2.378 -4.337 -6.972 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.365 -5.045 -5.651 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.390 -6.445 -6.158 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.902 -6.057 -7.014 1.00 0.00 H new ATOM 985 N VAL A 64 3.856 -2.388 -7.430 1.00 0.00 N ATOM 986 CA VAL A 64 4.540 -1.145 -7.763 1.00 0.00 C ATOM 987 C VAL A 64 5.532 -0.784 -6.655 1.00 0.00 C ATOM 988 O VAL A 64 5.425 -1.287 -5.529 1.00 0.00 O ATOM 989 CB VAL A 64 3.481 -0.047 -7.987 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.796 -0.260 -9.342 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.416 -0.010 -6.880 1.00 0.00 C ATOM 0 H VAL A 64 3.108 -2.252 -6.751 1.00 0.00 H new ATOM 0 HA VAL A 64 5.118 -1.253 -8.681 1.00 0.00 H new ATOM 0 HB VAL A 64 4.005 0.909 -7.966 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.048 0.517 -9.498 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.540 -0.212 -10.137 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.312 -1.237 -9.356 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.698 0.782 -7.092 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.898 -0.968 -6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.895 0.182 -5.920 1.00 0.00 H new ATOM 1001 N LEU A 65 6.507 0.084 -6.954 1.00 0.00 N ATOM 1002 CA LEU A 65 7.452 0.585 -5.972 1.00 0.00 C ATOM 1003 C LEU A 65 6.671 1.342 -4.925 1.00 0.00 C ATOM 1004 O LEU A 65 5.962 2.303 -5.228 1.00 0.00 O ATOM 1005 CB LEU A 65 8.550 1.461 -6.599 1.00 0.00 C ATOM 1006 CG LEU A 65 9.731 0.655 -7.176 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.677 1.617 -7.894 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.549 -0.080 -6.103 1.00 0.00 C ATOM 0 H LEU A 65 6.656 0.455 -7.892 1.00 0.00 H new ATOM 0 HA LEU A 65 7.978 -0.256 -5.520 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.111 2.065 -7.393 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.927 2.151 -5.844 1.00 0.00 H new ATOM 0 HG LEU A 65 9.304 -0.092 -7.845 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.518 1.060 -8.307 1.00 0.00 H new ATOM 0 HD12 LEU A 65 10.142 2.119 -8.701 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.046 2.360 -7.187 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.364 -0.627 -6.578 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.960 0.644 -5.399 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.905 -0.779 -5.570 1.00 0.00 H new ATOM 1020 N LEU A 66 6.864 0.936 -3.673 1.00 0.00 N ATOM 1021 CA LEU A 66 6.315 1.674 -2.536 1.00 0.00 C ATOM 1022 C LEU A 66 6.687 3.166 -2.618 1.00 0.00 C ATOM 1023 O LEU A 66 5.860 4.030 -2.335 1.00 0.00 O ATOM 1024 CB LEU A 66 6.771 1.022 -1.217 1.00 0.00 C ATOM 1025 CG LEU A 66 6.248 1.742 0.047 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.721 1.907 0.058 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.645 0.954 1.298 1.00 0.00 C ATOM 0 H LEU A 66 7.395 0.103 -3.419 1.00 0.00 H new ATOM 0 HA LEU A 66 5.227 1.625 -2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.434 -0.014 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.860 1.004 -1.189 1.00 0.00 H new ATOM 0 HG LEU A 66 6.699 2.734 0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.417 2.419 0.971 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.412 2.493 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.249 0.925 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.273 1.467 2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.214 -0.046 1.250 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.731 0.879 1.351 1.00 0.00 H new ATOM 1039 N THR A 67 7.887 3.482 -3.104 1.00 0.00 N ATOM 1040 CA THR A 67 8.411 4.831 -3.206 1.00 0.00 C ATOM 1041 C THR A 67 7.718 5.651 -4.317 1.00 0.00 C ATOM 1042 O THR A 67 7.776 6.887 -4.310 1.00 0.00 O ATOM 1043 CB THR A 67 9.936 4.635 -3.368 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.537 4.804 -2.108 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.625 5.488 -4.418 1.00 0.00 C ATOM 0 H THR A 67 8.539 2.777 -3.448 1.00 0.00 H new ATOM 0 HA THR A 67 8.205 5.444 -2.328 1.00 0.00 H new ATOM 0 HB THR A 67 10.067 3.624 -3.754 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.506 4.682 -2.189 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.690 5.257 -4.433 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.194 5.278 -5.397 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.486 6.542 -4.179 1.00 0.00 H new ATOM 1053 N ASP A 68 7.041 4.983 -5.257 1.00 0.00 N ATOM 1054 CA ASP A 68 6.184 5.589 -6.276 1.00 0.00 C ATOM 1055 C ASP A 68 4.852 5.923 -5.617 1.00 0.00 C ATOM 1056 O ASP A 68 4.440 7.081 -5.574 1.00 0.00 O ATOM 1057 CB ASP A 68 5.987 4.596 -7.440 1.00 0.00 C ATOM 1058 CG ASP A 68 5.740 5.224 -8.810 1.00 0.00 C ATOM 1059 OD1 ASP A 68 5.905 6.444 -8.996 1.00 0.00 O ATOM 1060 OD2 ASP A 68 5.464 4.442 -9.755 1.00 0.00 O ATOM 0 H ASP A 68 7.078 3.966 -5.330 1.00 0.00 H new ATOM 0 HA ASP A 68 6.634 6.495 -6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.871 3.961 -7.505 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.145 3.947 -7.201 1.00 0.00 H new ATOM 1065 N VAL A 69 4.225 4.914 -5.002 1.00 0.00 N ATOM 1066 CA VAL A 69 2.940 5.012 -4.322 1.00 0.00 C ATOM 1067 C VAL A 69 2.938 6.156 -3.304 1.00 0.00 C ATOM 1068 O VAL A 69 1.951 6.882 -3.220 1.00 0.00 O ATOM 1069 CB VAL A 69 2.591 3.641 -3.707 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.319 3.667 -2.859 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.384 2.595 -4.806 1.00 0.00 C ATOM 0 H VAL A 69 4.618 3.974 -4.966 1.00 0.00 H new ATOM 0 HA VAL A 69 2.156 5.262 -5.037 1.00 0.00 H new ATOM 0 HB VAL A 69 3.436 3.387 -3.067 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.130 2.672 -2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.443 4.373 -2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.476 3.974 -3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.139 1.635 -4.353 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.568 2.908 -5.457 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.298 2.497 -5.392 1.00 0.00 H new ATOM 1081 N LEU A 70 4.032 6.348 -2.566 1.00 0.00 N ATOM 1082 CA LEU A 70 4.232 7.447 -1.624 1.00 0.00 C ATOM 1083 C LEU A 70 3.953 8.817 -2.261 1.00 0.00 C ATOM 1084 O LEU A 70 3.286 9.646 -1.640 1.00 0.00 O ATOM 1085 CB LEU A 70 5.641 7.360 -1.026 1.00 0.00 C ATOM 1086 CG LEU A 70 5.739 6.655 0.340 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.743 5.521 0.571 1.00 0.00 C ATOM 1088 CD2 LEU A 70 7.135 6.093 0.502 1.00 0.00 C ATOM 0 H LEU A 70 4.833 5.718 -2.611 1.00 0.00 H new ATOM 0 HA LEU A 70 3.507 7.347 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.285 6.836 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.036 8.371 -0.923 1.00 0.00 H new ATOM 0 HG LEU A 70 5.498 7.423 1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.900 5.095 1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.727 5.909 0.499 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.890 4.748 -0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 70 7.216 5.591 1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.334 5.378 -0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.862 6.904 0.453 1.00 0.00 H new ATOM 1100 N ARG A 71 4.435 9.068 -3.484 1.00 0.00 N ATOM 1101 CA ARG A 71 4.141 10.283 -4.246 1.00 0.00 C ATOM 1102 C ARG A 71 2.695 10.267 -4.734 1.00 0.00 C ATOM 1103 O ARG A 71 2.018 11.289 -4.616 1.00 0.00 O ATOM 1104 CB ARG A 71 5.168 10.429 -5.390 1.00 0.00 C ATOM 1105 CG ARG A 71 4.705 11.225 -6.625 1.00 0.00 C ATOM 1106 CD ARG A 71 5.922 11.757 -7.401 1.00 0.00 C ATOM 1107 NE ARG A 71 5.614 12.096 -8.805 1.00 0.00 N ATOM 1108 CZ ARG A 71 5.096 13.229 -9.301 1.00 0.00 C ATOM 1109 NH1 ARG A 71 4.818 14.257 -8.508 1.00 0.00 N ATOM 1110 NH2 ARG A 71 4.870 13.355 -10.605 1.00 0.00 N ATOM 0 H ARG A 71 5.050 8.421 -3.978 1.00 0.00 H new ATOM 0 HA ARG A 71 4.237 11.162 -3.609 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.061 10.908 -4.989 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.461 9.431 -5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.102 10.588 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.071 12.056 -6.315 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.308 12.643 -6.896 1.00 0.00 H new ATOM 0 HD3 ARG A 71 6.714 11.008 -7.380 1.00 0.00 H new ATOM 0 HE ARG A 71 5.824 11.370 -9.490 1.00 0.00 H new ATOM 0 HH11 ARG A 71 4.998 14.192 -7.506 1.00 0.00 H new ATOM 0 HH12 ARG A 71 4.424 15.112 -8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 71 5.091 12.586 -11.238 1.00 0.00 H new ATOM 0 HH22 ARG A 71 4.476 14.221 -10.973 1.00 0.00 H new ATOM 1124 N LEU A 72 2.232 9.142 -5.291 1.00 0.00 N ATOM 1125 CA LEU A 72 0.899 9.023 -5.885 1.00 0.00 C ATOM 1126 C LEU A 72 -0.176 9.454 -4.882 1.00 0.00 C ATOM 1127 O LEU A 72 -1.029 10.276 -5.223 1.00 0.00 O ATOM 1128 CB LEU A 72 0.616 7.595 -6.405 1.00 0.00 C ATOM 1129 CG LEU A 72 1.553 7.087 -7.523 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.247 5.626 -7.879 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.468 7.934 -8.795 1.00 0.00 C ATOM 0 H LEU A 72 2.778 8.282 -5.342 1.00 0.00 H new ATOM 0 HA LEU A 72 0.868 9.691 -6.746 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.677 6.904 -5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.409 7.559 -6.773 1.00 0.00 H new ATOM 0 HG LEU A 72 2.564 7.169 -7.125 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.922 5.295 -8.669 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.385 5.000 -6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.216 5.544 -8.224 1.00 0.00 H new ATOM 0 HD21 LEU A 72 2.147 7.531 -9.546 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.448 7.912 -9.179 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.748 8.962 -8.567 1.00 0.00 H new ATOM 1143 N SER A 73 -0.128 8.919 -3.658 1.00 0.00 N ATOM 1144 CA SER A 73 -1.041 9.240 -2.568 1.00 0.00 C ATOM 1145 C SER A 73 -0.848 10.682 -2.094 1.00 0.00 C ATOM 1146 O SER A 73 0.061 10.946 -1.298 1.00 0.00 O ATOM 1147 CB SER A 73 -0.815 8.256 -1.414 1.00 0.00 C ATOM 1148 OG SER A 73 0.548 8.168 -1.051 1.00 0.00 O ATOM 0 H SER A 73 0.574 8.227 -3.395 1.00 0.00 H new ATOM 0 HA SER A 73 -2.066 9.148 -2.926 1.00 0.00 H new ATOM 0 HB2 SER A 73 -1.400 8.570 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 73 -1.177 7.269 -1.703 1.00 0.00 H new ATOM 0 HG SER A 73 1.024 7.609 -1.700 1.00 0.00 H new