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 19 ASN : amide:sc= 0.334 K(o=0.34,f=-0.57) USER MOD Set 1.2: A 56 THR OG1 : rot -158:sc= 0.00461 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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= 0.809 (180deg=0.0207) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0.488 K(o=0.49,f=-2.1!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.116 USER MOD Single : A 36 THR OG1 : rot 86:sc= 0.36 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -170:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0252 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 MET CE :methyl 178:sc= -0.815 (180deg=-0.835) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 133:sc= -0.387 (180deg=-1.9) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.680 6.270 -4.148 1.00 0.00 N ATOM 153 CA TYR A 13 -5.700 5.308 -3.663 1.00 0.00 C ATOM 154 C TYR A 13 -6.050 4.911 -2.232 1.00 0.00 C ATOM 155 O TYR A 13 -6.399 5.756 -1.404 1.00 0.00 O ATOM 156 CB TYR A 13 -4.282 5.894 -3.770 1.00 0.00 C ATOM 157 CG TYR A 13 -3.637 5.754 -5.140 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.335 6.137 -6.299 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.331 5.237 -5.267 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.755 5.986 -7.563 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.745 5.075 -6.536 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.464 5.441 -7.694 1.00 0.00 C ATOM 163 OH TYR A 13 -1.926 5.289 -8.934 1.00 0.00 O ATOM 0 HA TYR A 13 -5.723 4.409 -4.279 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.320 6.951 -3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.645 5.406 -3.032 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.328 6.552 -6.213 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.776 4.963 -4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.301 6.290 -8.444 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.747 4.671 -6.624 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.029 4.901 -8.856 1.00 0.00 H new ATOM 173 N ASP A 14 -5.998 3.619 -1.942 1.00 0.00 N ATOM 174 CA ASP A 14 -6.588 3.048 -0.744 1.00 0.00 C ATOM 175 C ASP A 14 -5.618 3.268 0.408 1.00 0.00 C ATOM 176 O ASP A 14 -4.646 2.530 0.551 1.00 0.00 O ATOM 177 CB ASP A 14 -6.900 1.556 -0.954 1.00 0.00 C ATOM 178 CG ASP A 14 -7.469 1.216 -2.337 1.00 0.00 C ATOM 179 OD1 ASP A 14 -6.745 1.377 -3.349 1.00 0.00 O ATOM 180 OD2 ASP A 14 -8.641 0.784 -2.380 1.00 0.00 O ATOM 0 H ASP A 14 -5.539 2.932 -2.540 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.536 3.535 -0.514 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.987 0.981 -0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.612 1.236 -0.193 1.00 0.00 H new ATOM 185 N LYS A 15 -5.840 4.305 1.218 1.00 0.00 N ATOM 186 CA LYS A 15 -4.827 4.765 2.171 1.00 0.00 C ATOM 187 C LYS A 15 -5.245 4.605 3.612 1.00 0.00 C ATOM 188 O LYS A 15 -4.377 4.312 4.426 1.00 0.00 O ATOM 189 CB LYS A 15 -4.381 6.206 1.891 1.00 0.00 C ATOM 190 CG LYS A 15 -5.549 7.190 1.794 1.00 0.00 C ATOM 191 CD LYS A 15 -5.006 8.617 1.828 1.00 0.00 C ATOM 192 CE LYS A 15 -6.141 9.585 1.517 1.00 0.00 C ATOM 193 NZ LYS A 15 -5.737 10.994 1.680 1.00 0.00 N ATOM 0 H LYS A 15 -6.708 4.840 1.234 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.970 4.109 2.017 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.705 6.531 2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.816 6.230 0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.106 7.022 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.243 7.032 2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.582 8.836 2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.203 8.732 1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.483 9.424 0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.986 9.374 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.542 11.614 1.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.435 11.157 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.948 11.206 1.036 1.00 0.00 H new ATOM 207 N GLU A 16 -6.528 4.769 3.920 1.00 0.00 N ATOM 208 CA GLU A 16 -7.040 4.649 5.277 1.00 0.00 C ATOM 209 C GLU A 16 -7.646 3.261 5.500 1.00 0.00 C ATOM 210 O GLU A 16 -7.905 2.880 6.638 1.00 0.00 O ATOM 211 CB GLU A 16 -8.064 5.765 5.543 1.00 0.00 C ATOM 212 CG GLU A 16 -7.435 7.174 5.591 1.00 0.00 C ATOM 213 CD GLU A 16 -8.240 8.131 6.473 1.00 0.00 C ATOM 214 OE1 GLU A 16 -8.429 7.828 7.678 1.00 0.00 O ATOM 215 OE2 GLU A 16 -8.791 9.129 5.948 1.00 0.00 O ATOM 0 H GLU A 16 -7.245 4.990 3.229 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.220 4.763 5.986 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.826 5.742 4.764 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.568 5.568 6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.415 7.103 5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.373 7.578 4.581 1.00 0.00 H new ATOM 222 N LYS A 17 -7.835 2.482 4.430 1.00 0.00 N ATOM 223 CA LYS A 17 -8.363 1.124 4.461 1.00 0.00 C ATOM 224 C LYS A 17 -7.209 0.190 4.124 1.00 0.00 C ATOM 225 O LYS A 17 -6.386 0.547 3.274 1.00 0.00 O ATOM 226 CB LYS A 17 -9.571 1.019 3.504 1.00 0.00 C ATOM 227 CG LYS A 17 -9.280 0.490 2.096 1.00 0.00 C ATOM 228 CD LYS A 17 -10.329 0.905 1.050 1.00 0.00 C ATOM 229 CE LYS A 17 -11.756 0.461 1.397 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.749 0.991 0.435 1.00 0.00 N ATOM 0 H LYS A 17 -7.614 2.797 3.485 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.747 0.840 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.317 0.371 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.021 2.008 3.411 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.301 0.849 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.225 -0.598 2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.312 1.989 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.052 0.484 0.084 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.805 -0.628 1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.007 0.800 2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.700 0.668 0.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.721 2.031 0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.525 0.647 -0.520 1.00 0.00 H new ATOM 244 N LEU A 18 -7.116 -0.990 4.740 1.00 0.00 N ATOM 245 CA LEU A 18 -6.102 -1.936 4.361 1.00 0.00 C ATOM 246 C LEU A 18 -6.453 -2.496 2.997 1.00 0.00 C ATOM 247 O LEU A 18 -7.510 -3.112 2.853 1.00 0.00 O ATOM 248 CB LEU A 18 -6.017 -3.050 5.396 1.00 0.00 C ATOM 249 CG LEU A 18 -5.995 -2.615 6.865 1.00 0.00 C ATOM 250 CD1 LEU A 18 -5.263 -1.308 7.179 1.00 0.00 C ATOM 251 CD2 LEU A 18 -7.367 -2.657 7.513 1.00 0.00 C ATOM 0 H LEU A 18 -7.730 -1.298 5.494 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.129 -1.447 4.313 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.866 -3.717 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.117 -3.632 5.198 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.373 -3.382 7.327 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.317 -1.109 8.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.219 -1.395 6.879 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.731 -0.489 6.633 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.288 -2.339 8.552 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.042 -1.989 6.979 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.757 -3.674 7.474 1.00 0.00 H new ATOM 263 N ASN A 19 -5.613 -2.266 1.996 1.00 0.00 N ATOM 264 CA ASN A 19 -5.895 -2.741 0.633 1.00 0.00 C ATOM 265 C ASN A 19 -4.625 -3.037 -0.174 1.00 0.00 C ATOM 266 O ASN A 19 -4.710 -3.269 -1.379 1.00 0.00 O ATOM 267 CB ASN A 19 -6.843 -1.753 -0.088 1.00 0.00 C ATOM 268 CG ASN A 19 -8.159 -2.391 -0.544 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.712 -3.281 0.099 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.766 -1.888 -1.606 1.00 0.00 N ATOM 0 H ASN A 19 -4.734 -1.757 2.093 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.404 -3.701 0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.064 -0.921 0.580 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.330 -1.337 -0.955 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.683 -2.239 -1.883 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.317 -1.149 -2.148 1.00 0.00 H new ATOM 277 N TRP A 20 -3.453 -3.051 0.473 1.00 0.00 N ATOM 278 CA TRP A 20 -2.162 -3.270 -0.168 1.00 0.00 C ATOM 279 C TRP A 20 -1.429 -4.410 0.531 1.00 0.00 C ATOM 280 O TRP A 20 -1.376 -4.450 1.760 1.00 0.00 O ATOM 281 CB TRP A 20 -1.357 -1.972 -0.117 1.00 0.00 C ATOM 282 CG TRP A 20 -1.963 -0.864 -0.915 1.00 0.00 C ATOM 283 CD1 TRP A 20 -2.932 -0.013 -0.512 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.654 -0.496 -2.284 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.285 0.812 -1.562 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.457 0.623 -2.652 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.746 -0.994 -3.237 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.296 1.273 -3.886 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.593 -0.365 -4.482 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.342 0.785 -4.798 1.00 0.00 C ATOM 0 H TRP A 20 -3.381 -2.906 1.480 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.299 -3.552 -1.212 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.263 -1.652 0.921 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.349 -2.164 -0.484 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.364 0.017 0.478 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.059 1.476 -1.536 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.160 -1.871 -3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.897 2.136 -4.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.104 -0.766 -5.203 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.184 1.292 -5.739 1.00 0.00 H new ATOM 301 N LEU A 21 -0.869 -5.333 -0.243 1.00 0.00 N ATOM 302 CA LEU A 21 -0.185 -6.535 0.209 1.00 0.00 C ATOM 303 C LEU A 21 1.316 -6.363 -0.045 1.00 0.00 C ATOM 304 O LEU A 21 1.717 -5.720 -1.021 1.00 0.00 O ATOM 305 CB LEU A 21 -0.750 -7.748 -0.562 1.00 0.00 C ATOM 306 CG LEU A 21 -2.246 -8.039 -0.334 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.729 -9.007 -1.416 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.500 -8.623 1.064 1.00 0.00 C ATOM 0 H LEU A 21 -0.882 -5.256 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.342 -6.702 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.587 -7.587 -1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.179 -8.633 -0.282 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.802 -7.104 -0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.787 -9.222 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.586 -8.556 -2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.159 -9.934 -1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.565 -8.816 1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.947 -9.556 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.168 -7.912 1.821 1.00 0.00 H new ATOM 320 N TYR A 22 2.148 -6.945 0.822 1.00 0.00 N ATOM 321 CA TYR A 22 3.591 -7.060 0.631 1.00 0.00 C ATOM 322 C TYR A 22 4.040 -8.449 1.072 1.00 0.00 C ATOM 323 O TYR A 22 3.563 -8.965 2.091 1.00 0.00 O ATOM 324 CB TYR A 22 4.352 -5.959 1.395 1.00 0.00 C ATOM 325 CG TYR A 22 4.596 -6.165 2.885 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.608 -7.040 3.330 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.893 -5.393 3.829 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.864 -7.195 4.704 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.187 -5.494 5.202 1.00 0.00 C ATOM 330 CZ TYR A 22 5.161 -6.415 5.647 1.00 0.00 C ATOM 331 OH TYR A 22 5.443 -6.543 6.973 1.00 0.00 O ATOM 0 H TYR A 22 1.826 -7.359 1.697 1.00 0.00 H new ATOM 0 HA TYR A 22 3.822 -6.924 -0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.320 -5.825 0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.803 -5.026 1.272 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.191 -7.595 2.610 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.120 -4.716 3.496 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.599 -7.912 5.038 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.669 -4.868 5.914 1.00 0.00 H new ATOM 0 HH TYR A 22 4.873 -5.936 7.489 1.00 0.00 H new ATOM 341 N LYS A 23 4.988 -9.050 0.358 1.00 0.00 N ATOM 342 CA LYS A 23 5.524 -10.347 0.736 1.00 0.00 C ATOM 343 C LYS A 23 6.678 -10.065 1.691 1.00 0.00 C ATOM 344 O LYS A 23 7.591 -9.310 1.343 1.00 0.00 O ATOM 345 CB LYS A 23 6.048 -11.084 -0.506 1.00 0.00 C ATOM 346 CG LYS A 23 5.884 -12.607 -0.368 1.00 0.00 C ATOM 347 CD LYS A 23 7.098 -13.377 -0.899 1.00 0.00 C ATOM 348 CE LYS A 23 6.861 -14.236 -2.139 1.00 0.00 C ATOM 349 NZ LYS A 23 6.112 -15.481 -1.862 1.00 0.00 N ATOM 0 H LYS A 23 5.400 -8.655 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 23 4.761 -10.973 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.511 -10.738 -1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.100 -10.842 -0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.728 -12.859 0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.992 -12.924 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.887 -12.660 -1.125 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.471 -14.021 -0.102 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.315 -13.650 -2.878 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.823 -14.492 -2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.588 -16.282 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.077 -15.644 -0.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.144 -15.394 -2.232 1.00 0.00 H new ATOM 363 N ASP A 24 6.640 -10.596 2.905 1.00 0.00 N ATOM 364 CA ASP A 24 7.791 -10.495 3.800 1.00 0.00 C ATOM 365 C ASP A 24 8.972 -11.285 3.199 1.00 0.00 C ATOM 366 O ASP A 24 8.789 -12.053 2.244 1.00 0.00 O ATOM 367 CB ASP A 24 7.405 -10.885 5.243 1.00 0.00 C ATOM 368 CG ASP A 24 7.377 -12.381 5.569 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.696 -13.219 4.703 1.00 0.00 O ATOM 370 OD2 ASP A 24 7.056 -12.726 6.730 1.00 0.00 O ATOM 0 H ASP A 24 5.839 -11.095 3.292 1.00 0.00 H new ATOM 0 HA ASP A 24 8.128 -9.462 3.883 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.105 -10.402 5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.418 -10.473 5.454 1.00 0.00 H new ATOM 375 N PRO A 25 10.208 -11.108 3.697 1.00 0.00 N ATOM 376 CA PRO A 25 11.353 -11.792 3.114 1.00 0.00 C ATOM 377 C PRO A 25 11.404 -13.273 3.518 1.00 0.00 C ATOM 378 O PRO A 25 12.119 -14.048 2.884 1.00 0.00 O ATOM 379 CB PRO A 25 12.568 -10.988 3.577 1.00 0.00 C ATOM 380 CG PRO A 25 12.139 -10.433 4.935 1.00 0.00 C ATOM 381 CD PRO A 25 10.627 -10.240 4.790 1.00 0.00 C ATOM 0 HA PRO A 25 11.306 -11.828 2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.455 -11.616 3.663 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.810 -10.189 2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.378 -11.124 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.642 -9.493 5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.111 -10.501 5.714 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.387 -9.199 4.574 1.00 0.00 H new ATOM 389 N GLN A 26 10.616 -13.688 4.514 1.00 0.00 N ATOM 390 CA GLN A 26 10.440 -15.076 4.922 1.00 0.00 C ATOM 391 C GLN A 26 9.639 -15.862 3.877 1.00 0.00 C ATOM 392 O GLN A 26 9.773 -17.089 3.798 1.00 0.00 O ATOM 393 CB GLN A 26 9.775 -15.094 6.311 1.00 0.00 C ATOM 394 CG GLN A 26 10.822 -14.716 7.363 1.00 0.00 C ATOM 395 CD GLN A 26 10.295 -14.735 8.789 1.00 0.00 C ATOM 396 OE1 GLN A 26 10.820 -15.467 9.630 1.00 0.00 O ATOM 397 NE2 GLN A 26 9.285 -13.933 9.089 1.00 0.00 N ATOM 0 H GLN A 26 10.065 -13.039 5.076 1.00 0.00 H new ATOM 0 HA GLN A 26 11.408 -15.573 4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.941 -14.393 6.339 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.368 -16.083 6.522 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.664 -15.404 7.288 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.204 -13.720 7.140 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.873 -13.340 8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.919 -13.908 10.041 1.00 0.00 H new ATOM 406 N GLY A 27 8.875 -15.177 3.027 1.00 0.00 N ATOM 407 CA GLY A 27 8.170 -15.740 1.890 1.00 0.00 C ATOM 408 C GLY A 27 6.659 -15.536 1.962 1.00 0.00 C ATOM 409 O GLY A 27 5.965 -15.974 1.039 1.00 0.00 O ATOM 0 H GLY A 27 8.728 -14.172 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.549 -15.286 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.384 -16.807 1.829 1.00 0.00 H new ATOM 413 N LEU A 28 6.152 -14.907 3.026 1.00 0.00 N ATOM 414 CA LEU A 28 4.759 -14.945 3.447 1.00 0.00 C ATOM 415 C LEU A 28 4.039 -13.679 2.992 1.00 0.00 C ATOM 416 O LEU A 28 4.563 -12.571 3.117 1.00 0.00 O ATOM 417 CB LEU A 28 4.679 -15.058 4.984 1.00 0.00 C ATOM 418 CG LEU A 28 4.961 -16.428 5.627 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.054 -17.538 5.097 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.433 -16.821 5.512 1.00 0.00 C ATOM 0 H LEU A 28 6.731 -14.334 3.640 1.00 0.00 H new ATOM 0 HA LEU A 28 4.279 -15.812 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.381 -14.340 5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.680 -14.746 5.290 1.00 0.00 H new ATOM 0 HG LEU A 28 4.726 -16.310 6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.303 -18.478 5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.013 -17.286 5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.198 -17.643 4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.587 -17.794 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.714 -16.874 4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.049 -16.076 6.015 1.00 0.00 H new ATOM 432 N VAL A 29 2.821 -13.834 2.480 1.00 0.00 N ATOM 433 CA VAL A 29 1.952 -12.740 2.050 1.00 0.00 C ATOM 434 C VAL A 29 1.294 -12.154 3.301 1.00 0.00 C ATOM 435 O VAL A 29 0.322 -12.705 3.823 1.00 0.00 O ATOM 436 CB VAL A 29 0.965 -13.258 0.979 1.00 0.00 C ATOM 437 CG1 VAL A 29 -0.121 -12.267 0.521 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.798 -13.668 -0.246 1.00 0.00 C ATOM 0 H VAL A 29 2.398 -14.753 2.348 1.00 0.00 H new ATOM 0 HA VAL A 29 2.499 -11.931 1.566 1.00 0.00 H new ATOM 0 HB VAL A 29 0.417 -14.079 1.442 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.753 -12.741 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.731 -11.975 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.351 -11.383 0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.136 -14.041 -1.028 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.348 -12.804 -0.618 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.501 -14.451 0.038 1.00 0.00 H new ATOM 448 N GLN A 30 1.865 -11.071 3.825 1.00 0.00 N ATOM 449 CA GLN A 30 1.338 -10.367 4.991 1.00 0.00 C ATOM 450 C GLN A 30 0.250 -9.377 4.579 1.00 0.00 C ATOM 451 O GLN A 30 0.061 -9.094 3.393 1.00 0.00 O ATOM 452 CB GLN A 30 2.460 -9.617 5.733 1.00 0.00 C ATOM 453 CG GLN A 30 3.668 -10.477 6.137 1.00 0.00 C ATOM 454 CD GLN A 30 3.328 -11.722 6.970 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.221 -11.906 7.474 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.276 -12.609 7.200 1.00 0.00 N ATOM 0 H GLN A 30 2.716 -10.654 3.447 1.00 0.00 H new ATOM 0 HA GLN A 30 0.908 -11.112 5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.810 -8.802 5.100 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.040 -9.165 6.631 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.188 -10.794 5.233 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.363 -9.857 6.704 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.203 -12.481 6.795 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.082 -13.423 7.783 1.00 0.00 H new ATOM 465 N GLY A 31 -0.424 -8.789 5.560 1.00 0.00 N ATOM 466 CA GLY A 31 -1.341 -7.695 5.325 1.00 0.00 C ATOM 467 C GLY A 31 -2.753 -8.199 5.059 1.00 0.00 C ATOM 468 O GLY A 31 -3.100 -9.299 5.499 1.00 0.00 O ATOM 0 H GLY A 31 -0.346 -9.062 6.540 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.347 -7.032 6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.997 -7.107 4.474 1.00 0.00 H new ATOM 472 N PRO A 32 -3.592 -7.403 4.382 1.00 0.00 N ATOM 473 CA PRO A 32 -3.225 -6.138 3.757 1.00 0.00 C ATOM 474 C PRO A 32 -2.982 -5.018 4.770 1.00 0.00 C ATOM 475 O PRO A 32 -3.300 -5.152 5.950 1.00 0.00 O ATOM 476 CB PRO A 32 -4.383 -5.832 2.818 1.00 0.00 C ATOM 477 CG PRO A 32 -5.587 -6.458 3.521 1.00 0.00 C ATOM 478 CD PRO A 32 -4.987 -7.723 4.127 1.00 0.00 C ATOM 0 HA PRO A 32 -2.274 -6.211 3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.513 -4.759 2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.225 -6.266 1.831 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.001 -5.798 4.284 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.393 -6.684 2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.501 -8.000 5.047 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.078 -8.568 3.444 1.00 0.00 H new ATOM 486 N PHE A 33 -2.458 -3.896 4.278 1.00 0.00 N ATOM 487 CA PHE A 33 -2.095 -2.716 5.045 1.00 0.00 C ATOM 488 C PHE A 33 -2.609 -1.458 4.349 1.00 0.00 C ATOM 489 O PHE A 33 -2.945 -1.482 3.157 1.00 0.00 O ATOM 490 CB PHE A 33 -0.569 -2.676 5.192 1.00 0.00 C ATOM 491 CG PHE A 33 -0.032 -3.858 5.968 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.330 -3.960 7.336 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.712 -4.872 5.334 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.109 -5.079 8.067 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.180 -5.967 6.079 1.00 0.00 C ATOM 496 CZ PHE A 33 0.884 -6.075 7.447 1.00 0.00 C ATOM 0 H PHE A 33 -2.267 -3.785 3.282 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.550 -2.759 6.034 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.112 -2.657 4.203 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.279 -1.753 5.695 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.895 -3.181 7.826 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.922 -4.808 4.277 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.151 -5.174 9.111 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.771 -6.731 5.596 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.248 -6.916 8.018 1.00 0.00 H new ATOM 506 N SER A 34 -2.701 -0.368 5.107 1.00 0.00 N ATOM 507 CA SER A 34 -3.066 0.961 4.649 1.00 0.00 C ATOM 508 C SER A 34 -1.818 1.637 4.090 1.00 0.00 C ATOM 509 O SER A 34 -0.717 1.431 4.608 1.00 0.00 O ATOM 510 CB SER A 34 -3.659 1.770 5.823 1.00 0.00 C ATOM 511 OG SER A 34 -3.343 1.234 7.091 1.00 0.00 O ATOM 0 H SER A 34 -2.512 -0.394 6.109 1.00 0.00 H new ATOM 0 HA SER A 34 -3.822 0.904 3.866 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.293 2.795 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.743 1.812 5.715 1.00 0.00 H new ATOM 0 HG SER A 34 -3.745 1.790 7.791 1.00 0.00 H new ATOM 517 N LEU A 35 -1.967 2.489 3.070 1.00 0.00 N ATOM 518 CA LEU A 35 -0.819 3.230 2.544 1.00 0.00 C ATOM 519 C LEU A 35 -0.199 4.120 3.610 1.00 0.00 C ATOM 520 O LEU A 35 1.016 4.286 3.614 1.00 0.00 O ATOM 521 CB LEU A 35 -1.168 4.102 1.332 1.00 0.00 C ATOM 522 CG LEU A 35 -1.490 3.287 0.076 1.00 0.00 C ATOM 523 CD1 LEU A 35 -2.031 4.208 -1.023 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.251 2.544 -0.417 1.00 0.00 C ATOM 0 H LEU A 35 -2.853 2.679 2.601 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.108 2.467 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.024 4.730 1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.333 4.770 1.120 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.253 2.550 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.257 3.620 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.939 4.699 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.282 4.962 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.501 1.971 -1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.533 3.262 -0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.101 1.867 0.361 1.00 0.00 H new ATOM 536 N THR A 36 -1.000 4.677 4.518 1.00 0.00 N ATOM 537 CA THR A 36 -0.473 5.531 5.568 1.00 0.00 C ATOM 538 C THR A 36 0.414 4.722 6.530 1.00 0.00 C ATOM 539 O THR A 36 1.454 5.230 6.954 1.00 0.00 O ATOM 540 CB THR A 36 -1.639 6.217 6.292 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.662 6.601 5.385 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.195 7.492 6.999 1.00 0.00 C ATOM 0 H THR A 36 -2.012 4.550 4.543 1.00 0.00 H new ATOM 0 HA THR A 36 0.161 6.304 5.134 1.00 0.00 H new ATOM 0 HB THR A 36 -2.006 5.484 7.010 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.271 5.847 5.240 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.050 7.947 7.499 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.429 7.251 7.736 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.788 8.191 6.268 1.00 0.00 H new ATOM 550 N GLN A 37 0.048 3.467 6.836 1.00 0.00 N ATOM 551 CA GLN A 37 0.866 2.574 7.652 1.00 0.00 C ATOM 552 C GLN A 37 2.130 2.201 6.886 1.00 0.00 C ATOM 553 O GLN A 37 3.223 2.334 7.424 1.00 0.00 O ATOM 554 CB GLN A 37 0.078 1.328 8.116 1.00 0.00 C ATOM 555 CG GLN A 37 -0.942 1.756 9.181 1.00 0.00 C ATOM 556 CD GLN A 37 -1.819 0.636 9.736 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.835 -0.497 9.263 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.612 0.951 10.752 1.00 0.00 N ATOM 0 H GLN A 37 -0.827 3.048 6.521 1.00 0.00 H new ATOM 0 HA GLN A 37 1.154 3.100 8.562 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.431 0.867 7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.759 0.581 8.524 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.405 2.218 10.009 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.588 2.522 8.753 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.593 1.894 11.140 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.240 0.250 11.145 1.00 0.00 H new ATOM 567 N LEU A 38 2.004 1.800 5.617 1.00 0.00 N ATOM 568 CA LEU A 38 3.152 1.429 4.793 1.00 0.00 C ATOM 569 C LEU A 38 4.143 2.588 4.655 1.00 0.00 C ATOM 570 O LEU A 38 5.348 2.362 4.776 1.00 0.00 O ATOM 571 CB LEU A 38 2.698 0.940 3.407 1.00 0.00 C ATOM 572 CG LEU A 38 1.968 -0.417 3.424 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.333 -0.679 2.054 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.912 -1.577 3.765 1.00 0.00 C ATOM 0 H LEU A 38 1.107 1.725 5.137 1.00 0.00 H new ATOM 0 HA LEU A 38 3.664 0.610 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.039 1.689 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.570 0.863 2.758 1.00 0.00 H new ATOM 0 HG LEU A 38 1.203 -0.364 4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.818 -1.639 2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.619 0.112 1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.110 -0.697 1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.353 -2.513 3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.707 -1.629 3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.347 -1.414 4.751 1.00 0.00 H new ATOM 586 N LYS A 39 3.663 3.821 4.441 1.00 0.00 N ATOM 587 CA LYS A 39 4.500 5.014 4.512 1.00 0.00 C ATOM 588 C LYS A 39 5.150 5.087 5.880 1.00 0.00 C ATOM 589 O LYS A 39 6.369 5.138 5.925 1.00 0.00 O ATOM 590 CB LYS A 39 3.734 6.311 4.200 1.00 0.00 C ATOM 591 CG LYS A 39 4.700 7.494 4.408 1.00 0.00 C ATOM 592 CD LYS A 39 4.222 8.815 3.812 1.00 0.00 C ATOM 593 CE LYS A 39 4.832 9.925 4.673 1.00 0.00 C ATOM 594 NZ LYS A 39 4.586 11.292 4.177 1.00 0.00 N ATOM 0 H LYS A 39 2.687 4.013 4.215 1.00 0.00 H new ATOM 0 HA LYS A 39 5.264 4.927 3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.363 6.298 3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.866 6.408 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.862 7.630 5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.665 7.240 3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.540 8.910 2.774 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.134 8.873 3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 39 4.434 9.842 5.684 1.00 0.00 H new ATOM 0 HE3 LYS A 39 5.908 9.765 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.032 11.979 4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 4.990 11.393 3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.562 11.469 4.139 1.00 0.00 H new ATOM 608 N ALA A 40 4.375 5.149 6.963 1.00 0.00 N ATOM 609 CA ALA A 40 4.897 5.420 8.298 1.00 0.00 C ATOM 610 C ALA A 40 5.979 4.414 8.698 1.00 0.00 C ATOM 611 O ALA A 40 6.925 4.769 9.393 1.00 0.00 O ATOM 612 CB ALA A 40 3.748 5.401 9.304 1.00 0.00 C ATOM 0 H ALA A 40 3.365 5.012 6.937 1.00 0.00 H new ATOM 0 HA ALA A 40 5.362 6.406 8.292 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.135 5.603 10.303 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.018 6.165 9.037 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.270 4.422 9.292 1.00 0.00 H new ATOM 618 N TRP A 41 5.846 3.159 8.284 1.00 0.00 N ATOM 619 CA TRP A 41 6.840 2.121 8.498 1.00 0.00 C ATOM 620 C TRP A 41 8.079 2.349 7.626 1.00 0.00 C ATOM 621 O TRP A 41 9.195 2.260 8.130 1.00 0.00 O ATOM 622 CB TRP A 41 6.147 0.784 8.237 1.00 0.00 C ATOM 623 CG TRP A 41 5.162 0.358 9.285 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.213 0.638 10.610 1.00 0.00 C ATOM 625 CD2 TRP A 41 3.968 -0.452 9.104 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.157 0.032 11.257 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.349 -0.648 10.372 1.00 0.00 C ATOM 628 CE3 TRP A 41 3.348 -1.043 7.988 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.163 -1.380 10.520 1.00 0.00 C ATOM 630 CZ3 TRP A 41 2.163 -1.784 8.121 1.00 0.00 C ATOM 631 CH2 TRP A 41 1.567 -1.947 9.384 1.00 0.00 C ATOM 0 H TRP A 41 5.023 2.830 7.778 1.00 0.00 H new ATOM 0 HA TRP A 41 7.219 2.134 9.520 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.631 0.842 7.279 1.00 0.00 H new ATOM 0 HB3 TRP A 41 6.909 0.011 8.142 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.968 1.245 11.088 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.995 0.081 12.263 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.792 -0.924 7.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.715 -1.506 11.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.707 -2.231 7.250 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.650 -2.509 9.479 1.00 0.00 H new ATOM 642 N SER A 42 7.920 2.693 6.346 1.00 0.00 N ATOM 643 CA SER A 42 9.036 3.116 5.500 1.00 0.00 C ATOM 644 C SER A 42 9.793 4.287 6.146 1.00 0.00 C ATOM 645 O SER A 42 11.019 4.283 6.209 1.00 0.00 O ATOM 646 CB SER A 42 8.505 3.511 4.111 1.00 0.00 C ATOM 647 OG SER A 42 8.985 2.616 3.128 1.00 0.00 O ATOM 0 H SER A 42 7.018 2.686 5.869 1.00 0.00 H new ATOM 0 HA SER A 42 9.735 2.287 5.391 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.415 3.505 4.116 1.00 0.00 H new ATOM 0 HB3 SER A 42 8.817 4.527 3.871 1.00 0.00 H new ATOM 0 HG SER A 42 8.773 2.965 2.237 1.00 0.00 H new ATOM 653 N ASP A 43 9.038 5.261 6.645 1.00 0.00 N ATOM 654 CA ASP A 43 9.441 6.515 7.275 1.00 0.00 C ATOM 655 C ASP A 43 10.003 6.317 8.685 1.00 0.00 C ATOM 656 O ASP A 43 10.414 7.278 9.328 1.00 0.00 O ATOM 657 CB ASP A 43 8.189 7.396 7.306 1.00 0.00 C ATOM 658 CG ASP A 43 8.439 8.853 7.678 1.00 0.00 C ATOM 659 OD1 ASP A 43 9.110 9.566 6.888 1.00 0.00 O ATOM 660 OD2 ASP A 43 7.811 9.342 8.645 1.00 0.00 O ATOM 0 H ASP A 43 8.021 5.183 6.615 1.00 0.00 H new ATOM 0 HA ASP A 43 10.250 6.975 6.707 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.715 7.363 6.325 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.481 6.971 8.017 1.00 0.00 H new ATOM 665 N ALA A 44 10.014 5.070 9.162 1.00 0.00 N ATOM 666 CA ALA A 44 10.648 4.626 10.396 1.00 0.00 C ATOM 667 C ALA A 44 11.782 3.620 10.134 1.00 0.00 C ATOM 668 O ALA A 44 12.286 3.026 11.088 1.00 0.00 O ATOM 669 CB ALA A 44 9.575 4.048 11.330 1.00 0.00 C ATOM 0 H ALA A 44 9.555 4.305 8.668 1.00 0.00 H new ATOM 0 HA ALA A 44 11.117 5.483 10.879 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.041 3.713 12.257 1.00 0.00 H new ATOM 0 HB2 ALA A 44 8.835 4.816 11.553 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.086 3.204 10.844 1.00 0.00 H new ATOM 675 N GLU A 45 12.163 3.412 8.867 1.00 0.00 N ATOM 676 CA GLU A 45 13.130 2.421 8.395 1.00 0.00 C ATOM 677 C GLU A 45 12.752 0.980 8.769 1.00 0.00 C ATOM 678 O GLU A 45 13.608 0.138 9.060 1.00 0.00 O ATOM 679 CB GLU A 45 14.572 2.790 8.781 1.00 0.00 C ATOM 680 CG GLU A 45 15.084 4.057 8.083 1.00 0.00 C ATOM 681 CD GLU A 45 16.580 3.952 7.754 1.00 0.00 C ATOM 682 OE1 GLU A 45 17.386 3.520 8.612 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.955 4.307 6.607 1.00 0.00 O ATOM 0 H GLU A 45 11.780 3.966 8.101 1.00 0.00 H new ATOM 0 HA GLU A 45 13.089 2.449 7.306 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.627 2.931 9.860 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.231 1.957 8.535 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.519 4.222 7.165 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.911 4.922 8.723 1.00 0.00 H new ATOM 690 N TYR A 46 11.466 0.632 8.709 1.00 0.00 N ATOM 691 CA TYR A 46 11.060 -0.774 8.717 1.00 0.00 C ATOM 692 C TYR A 46 11.361 -1.440 7.366 1.00 0.00 C ATOM 693 O TYR A 46 11.635 -2.642 7.332 1.00 0.00 O ATOM 694 CB TYR A 46 9.572 -0.915 9.064 1.00 0.00 C ATOM 695 CG TYR A 46 9.167 -0.710 10.522 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.025 -0.116 11.473 1.00 0.00 C ATOM 697 CD2 TYR A 46 7.908 -1.179 10.947 1.00 0.00 C ATOM 698 CE1 TYR A 46 9.652 -0.040 12.825 1.00 0.00 C ATOM 699 CE2 TYR A 46 7.532 -1.115 12.302 1.00 0.00 C ATOM 700 CZ TYR A 46 8.412 -0.560 13.256 1.00 0.00 C ATOM 701 OH TYR A 46 8.086 -0.567 14.582 1.00 0.00 O ATOM 0 H TYR A 46 10.694 1.297 8.655 1.00 0.00 H new ATOM 0 HA TYR A 46 11.640 -1.283 9.487 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.016 -0.201 8.457 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.249 -1.911 8.762 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.977 0.284 11.158 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.222 -1.593 10.223 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.318 0.419 13.540 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.568 -1.491 12.612 1.00 0.00 H new ATOM 0 HH TYR A 46 7.196 -0.960 14.698 1.00 0.00 H new ATOM 711 N PHE A 47 11.351 -0.690 6.258 1.00 0.00 N ATOM 712 CA PHE A 47 11.320 -1.213 4.897 1.00 0.00 C ATOM 713 C PHE A 47 12.443 -0.608 4.066 1.00 0.00 C ATOM 714 O PHE A 47 13.040 0.401 4.442 1.00 0.00 O ATOM 715 CB PHE A 47 9.981 -0.875 4.226 1.00 0.00 C ATOM 716 CG PHE A 47 8.719 -1.392 4.886 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.645 -2.701 5.401 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.575 -0.576 4.902 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.431 -3.183 5.921 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.369 -1.061 5.422 1.00 0.00 C ATOM 721 CZ PHE A 47 6.291 -2.364 5.940 1.00 0.00 C ATOM 0 H PHE A 47 11.365 0.329 6.290 1.00 0.00 H new ATOM 0 HA PHE A 47 11.445 -2.294 4.952 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.904 0.210 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.009 -1.259 3.206 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.520 -3.334 5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.626 0.430 4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.375 -4.190 6.308 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.493 -0.429 5.425 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.362 -2.733 6.349 1.00 0.00 H new ATOM 731 N THR A 48 12.679 -1.208 2.905 1.00 0.00 N ATOM 732 CA THR A 48 13.788 -0.905 2.018 1.00 0.00 C ATOM 733 C THR A 48 13.315 -0.054 0.841 1.00 0.00 C ATOM 734 O THR A 48 12.115 0.082 0.580 1.00 0.00 O ATOM 735 CB THR A 48 14.406 -2.238 1.565 1.00 0.00 C ATOM 736 OG1 THR A 48 13.401 -3.135 1.120 1.00 0.00 O ATOM 737 CG2 THR A 48 15.178 -2.896 2.712 1.00 0.00 C ATOM 0 H THR A 48 12.077 -1.948 2.545 1.00 0.00 H new ATOM 0 HA THR A 48 14.549 -0.318 2.533 1.00 0.00 H new ATOM 0 HB THR A 48 15.088 -2.019 0.744 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.816 -3.976 0.835 1.00 0.00 H new ATOM 0 HG21 THR A 48 15.607 -3.838 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.977 -2.232 3.041 1.00 0.00 H new ATOM 0 HG23 THR A 48 14.500 -3.088 3.544 1.00 0.00 H new ATOM 745 N LYS A 49 14.245 0.531 0.087 1.00 0.00 N ATOM 746 CA LYS A 49 13.885 1.438 -1.000 1.00 0.00 C ATOM 747 C LYS A 49 13.453 0.726 -2.288 1.00 0.00 C ATOM 748 O LYS A 49 12.835 1.385 -3.122 1.00 0.00 O ATOM 749 CB LYS A 49 14.990 2.496 -1.187 1.00 0.00 C ATOM 750 CG LYS A 49 14.579 3.857 -0.586 1.00 0.00 C ATOM 751 CD LYS A 49 14.422 3.819 0.943 1.00 0.00 C ATOM 752 CE LYS A 49 13.921 5.165 1.484 1.00 0.00 C ATOM 753 NZ LYS A 49 13.575 5.069 2.918 1.00 0.00 N ATOM 0 H LYS A 49 15.248 0.394 0.209 1.00 0.00 H new ATOM 0 HA LYS A 49 12.978 1.969 -0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 49 15.909 2.151 -0.714 1.00 0.00 H new ATOM 0 HB3 LYS A 49 15.204 2.616 -2.249 1.00 0.00 H new ATOM 0 HG2 LYS A 49 15.327 4.605 -0.850 1.00 0.00 H new ATOM 0 HG3 LYS A 49 13.638 4.176 -1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 49 13.723 3.030 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 49 15.379 3.573 1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 49 14.689 5.925 1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 49 13.047 5.485 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 13.239 5.993 3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 12.825 4.360 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 14.416 4.786 3.460 1.00 0.00 H new ATOM 767 N GLN A 50 13.648 -0.593 -2.435 1.00 0.00 N ATOM 768 CA GLN A 50 13.047 -1.402 -3.505 1.00 0.00 C ATOM 769 C GLN A 50 11.802 -2.157 -2.995 1.00 0.00 C ATOM 770 O GLN A 50 11.435 -3.207 -3.512 1.00 0.00 O ATOM 771 CB GLN A 50 14.116 -2.315 -4.148 1.00 0.00 C ATOM 772 CG GLN A 50 13.655 -2.903 -5.497 1.00 0.00 C ATOM 773 CD GLN A 50 14.774 -3.499 -6.348 1.00 0.00 C ATOM 774 OE1 GLN A 50 14.813 -4.701 -6.616 1.00 0.00 O ATOM 775 NE2 GLN A 50 15.662 -2.674 -6.867 1.00 0.00 N ATOM 0 H GLN A 50 14.237 -1.136 -1.804 1.00 0.00 H new ATOM 0 HA GLN A 50 12.685 -0.748 -4.298 1.00 0.00 H new ATOM 0 HB2 GLN A 50 15.033 -1.746 -4.298 1.00 0.00 H new ATOM 0 HB3 GLN A 50 14.354 -3.129 -3.463 1.00 0.00 H new ATOM 0 HG2 GLN A 50 12.911 -3.676 -5.306 1.00 0.00 H new ATOM 0 HG3 GLN A 50 13.160 -2.119 -6.070 1.00 0.00 H new ATOM 0 HE21 GLN A 50 15.626 -1.680 -6.643 1.00 0.00 H new ATOM 0 HE22 GLN A 50 16.384 -3.030 -7.493 1.00 0.00 H new ATOM 784 N PHE A 51 11.128 -1.668 -1.955 1.00 0.00 N ATOM 785 CA PHE A 51 9.921 -2.307 -1.448 1.00 0.00 C ATOM 786 C PHE A 51 8.771 -2.085 -2.437 1.00 0.00 C ATOM 787 O PHE A 51 8.196 -0.995 -2.496 1.00 0.00 O ATOM 788 CB PHE A 51 9.611 -1.747 -0.062 1.00 0.00 C ATOM 789 CG PHE A 51 8.629 -2.547 0.753 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.102 -3.540 1.629 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.264 -2.226 0.719 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.221 -4.149 2.535 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.386 -2.822 1.639 1.00 0.00 C ATOM 794 CZ PHE A 51 6.874 -3.758 2.565 1.00 0.00 C ATOM 0 H PHE A 51 11.402 -0.827 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 51 10.062 -3.383 -1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.544 -1.670 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.223 -0.735 -0.176 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.141 -3.833 1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 51 6.890 -1.524 -0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.578 -4.916 3.207 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.338 -2.561 1.634 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.209 -4.179 3.304 1.00 0.00 H new ATOM 804 N ARG A 52 8.444 -3.073 -3.273 1.00 0.00 N ATOM 805 CA ARG A 52 7.219 -3.057 -4.058 1.00 0.00 C ATOM 806 C ARG A 52 6.051 -3.600 -3.242 1.00 0.00 C ATOM 807 O ARG A 52 6.269 -4.427 -2.351 1.00 0.00 O ATOM 808 CB ARG A 52 7.398 -3.912 -5.316 1.00 0.00 C ATOM 809 CG ARG A 52 8.321 -3.296 -6.368 1.00 0.00 C ATOM 810 CD ARG A 52 9.814 -3.529 -6.135 1.00 0.00 C ATOM 811 NE ARG A 52 10.573 -3.453 -7.395 1.00 0.00 N ATOM 812 CZ ARG A 52 10.829 -4.469 -8.233 1.00 0.00 C ATOM 813 NH1 ARG A 52 10.412 -5.710 -8.016 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.549 -4.240 -9.321 1.00 0.00 N ATOM 0 H ARG A 52 9.021 -3.901 -3.421 1.00 0.00 H new ATOM 0 HA ARG A 52 7.004 -2.026 -4.340 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.794 -4.885 -5.027 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.420 -4.087 -5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 52 8.054 -3.700 -7.345 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.138 -2.222 -6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 52 10.195 -2.786 -5.434 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.964 -4.506 -5.677 1.00 0.00 H new ATOM 0 HE ARG A 52 10.940 -2.538 -7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.870 -5.927 -7.180 1.00 0.00 H new ATOM 0 HH12 ARG A 52 10.634 -6.447 -8.685 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.900 -3.302 -9.512 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.752 -5.002 -9.968 1.00 0.00 H new ATOM 828 N VAL A 53 4.822 -3.263 -3.619 1.00 0.00 N ATOM 829 CA VAL A 53 3.577 -3.807 -3.074 1.00 0.00 C ATOM 830 C VAL A 53 2.566 -3.961 -4.203 1.00 0.00 C ATOM 831 O VAL A 53 2.750 -3.355 -5.257 1.00 0.00 O ATOM 832 CB VAL A 53 3.017 -2.884 -1.977 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.955 -2.882 -0.771 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.806 -1.437 -2.426 1.00 0.00 C ATOM 0 H VAL A 53 4.656 -2.569 -4.348 1.00 0.00 H new ATOM 0 HA VAL A 53 3.775 -4.781 -2.626 1.00 0.00 H new ATOM 0 HB VAL A 53 2.037 -3.289 -1.724 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.553 -2.227 0.002 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.044 -3.895 -0.378 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.938 -2.523 -1.075 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.410 -0.853 -1.596 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.758 -1.013 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.100 -1.413 -3.256 1.00 0.00 H new ATOM 844 N TRP A 54 1.498 -4.724 -3.989 1.00 0.00 N ATOM 845 CA TRP A 54 0.412 -4.861 -4.949 1.00 0.00 C ATOM 846 C TRP A 54 -0.921 -4.718 -4.223 1.00 0.00 C ATOM 847 O TRP A 54 -0.981 -4.824 -2.996 1.00 0.00 O ATOM 848 CB TRP A 54 0.530 -6.197 -5.697 1.00 0.00 C ATOM 849 CG TRP A 54 0.434 -7.442 -4.870 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.642 -8.255 -4.826 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.435 -8.056 -4.001 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.379 -9.325 -3.998 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.882 -9.246 -3.445 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.763 -7.743 -3.639 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.601 -10.057 -2.554 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.494 -8.556 -2.752 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.910 -9.709 -2.204 1.00 0.00 C ATOM 0 H TRP A 54 1.363 -5.268 -3.137 1.00 0.00 H new ATOM 0 HA TRP A 54 0.472 -4.072 -5.699 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.251 -6.232 -6.456 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.485 -6.210 -6.222 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.568 -8.092 -5.358 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.037 -10.083 -3.816 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.229 -6.860 -4.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.146 -10.945 -2.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.508 -8.292 -2.492 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.469 -10.325 -1.515 1.00 0.00 H new ATOM 868 N MET A 55 -1.988 -4.455 -4.970 1.00 0.00 N ATOM 869 CA MET A 55 -3.328 -4.346 -4.411 1.00 0.00 C ATOM 870 C MET A 55 -3.885 -5.715 -4.015 1.00 0.00 C ATOM 871 O MET A 55 -3.505 -6.751 -4.566 1.00 0.00 O ATOM 872 CB MET A 55 -4.232 -3.641 -5.432 1.00 0.00 C ATOM 873 CG MET A 55 -4.145 -2.128 -5.280 1.00 0.00 C ATOM 874 SD MET A 55 -5.160 -1.268 -6.504 1.00 0.00 S ATOM 875 CE MET A 55 -4.389 0.354 -6.372 1.00 0.00 C ATOM 0 H MET A 55 -1.947 -4.312 -5.979 1.00 0.00 H new ATOM 0 HA MET A 55 -3.290 -3.755 -3.496 1.00 0.00 H new ATOM 0 HB2 MET A 55 -3.939 -3.927 -6.442 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.264 -3.966 -5.296 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.467 -1.845 -4.278 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.107 -1.812 -5.383 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.854 1.037 -7.084 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.521 0.739 -5.361 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.325 0.270 -6.592 1.00 0.00 H new ATOM 885 N THR A 56 -4.820 -5.721 -3.066 1.00 0.00 N ATOM 886 CA THR A 56 -5.557 -6.915 -2.703 1.00 0.00 C ATOM 887 C THR A 56 -6.361 -7.419 -3.897 1.00 0.00 C ATOM 888 O THR A 56 -7.008 -6.631 -4.586 1.00 0.00 O ATOM 889 CB THR A 56 -6.467 -6.617 -1.512 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.242 -5.442 -1.639 1.00 0.00 O ATOM 891 CG2 THR A 56 -5.694 -6.472 -0.211 1.00 0.00 C ATOM 0 H THR A 56 -5.083 -4.894 -2.531 1.00 0.00 H new ATOM 0 HA THR A 56 -4.857 -7.699 -2.414 1.00 0.00 H new ATOM 0 HB THR A 56 -7.126 -7.485 -1.496 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.510 -5.129 -0.750 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.388 -6.261 0.603 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.159 -7.398 -0.001 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.980 -5.653 -0.301 1.00 0.00 H new ATOM 899 N GLY A 57 -6.335 -8.729 -4.140 1.00 0.00 N ATOM 900 CA GLY A 57 -7.052 -9.334 -5.248 1.00 0.00 C ATOM 901 C GLY A 57 -6.359 -9.138 -6.596 1.00 0.00 C ATOM 902 O GLY A 57 -6.799 -9.756 -7.567 1.00 0.00 O ATOM 0 H GLY A 57 -5.814 -9.396 -3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.167 -10.401 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.055 -8.910 -5.298 1.00 0.00 H new ATOM 906 N GLU A 58 -5.299 -8.329 -6.684 1.00 0.00 N ATOM 907 CA GLU A 58 -4.461 -8.198 -7.866 1.00 0.00 C ATOM 908 C GLU A 58 -3.319 -9.211 -7.837 1.00 0.00 C ATOM 909 O GLU A 58 -3.067 -9.873 -6.822 1.00 0.00 O ATOM 910 CB GLU A 58 -3.908 -6.762 -7.945 1.00 0.00 C ATOM 911 CG GLU A 58 -4.599 -5.964 -9.050 1.00 0.00 C ATOM 912 CD GLU A 58 -4.074 -6.325 -10.446 1.00 0.00 C ATOM 913 OE1 GLU A 58 -3.897 -7.532 -10.736 1.00 0.00 O ATOM 914 OE2 GLU A 58 -3.849 -5.410 -11.273 1.00 0.00 O ATOM 0 H GLU A 58 -4.997 -7.734 -5.912 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.063 -8.401 -8.751 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.051 -6.261 -6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.835 -6.793 -8.132 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.673 -6.147 -9.010 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.450 -4.899 -8.873 1.00 0.00 H new ATOM 921 N SER A 59 -2.605 -9.306 -8.955 1.00 0.00 N ATOM 922 CA SER A 59 -1.415 -10.121 -9.087 1.00 0.00 C ATOM 923 C SER A 59 -0.255 -9.445 -8.374 1.00 0.00 C ATOM 924 O SER A 59 -0.089 -8.227 -8.438 1.00 0.00 O ATOM 925 CB SER A 59 -1.078 -10.302 -10.571 1.00 0.00 C ATOM 926 OG SER A 59 -0.098 -11.308 -10.733 1.00 0.00 O ATOM 0 H SER A 59 -2.848 -8.805 -9.810 1.00 0.00 H new ATOM 0 HA SER A 59 -1.592 -11.098 -8.638 1.00 0.00 H new ATOM 0 HB2 SER A 59 -1.978 -10.569 -11.125 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.715 -9.362 -10.986 1.00 0.00 H new ATOM 0 HG SER A 59 0.107 -11.415 -11.685 1.00 0.00 H new ATOM 932 N MET A 60 0.612 -10.262 -7.774 1.00 0.00 N ATOM 933 CA MET A 60 1.901 -9.796 -7.285 1.00 0.00 C ATOM 934 C MET A 60 2.768 -9.288 -8.440 1.00 0.00 C ATOM 935 O MET A 60 3.506 -8.314 -8.295 1.00 0.00 O ATOM 936 CB MET A 60 2.593 -10.954 -6.573 1.00 0.00 C ATOM 937 CG MET A 60 3.869 -10.470 -5.900 1.00 0.00 C ATOM 938 SD MET A 60 4.985 -11.799 -5.403 1.00 0.00 S ATOM 939 CE MET A 60 4.001 -12.638 -4.143 1.00 0.00 C ATOM 0 H MET A 60 0.439 -11.255 -7.617 1.00 0.00 H new ATOM 0 HA MET A 60 1.752 -8.967 -6.593 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.923 -11.386 -5.830 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.827 -11.743 -7.288 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.396 -9.802 -6.581 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.604 -9.884 -5.020 1.00 0.00 H new ATOM 0 HE1 MET A 60 4.026 -13.713 -4.318 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.412 -12.422 -3.157 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.971 -12.286 -4.192 1.00 0.00 H new ATOM 949 N GLU A 61 2.671 -9.938 -9.598 1.00 0.00 N ATOM 950 CA GLU A 61 3.363 -9.506 -10.806 1.00 0.00 C ATOM 951 C GLU A 61 2.868 -8.139 -11.309 1.00 0.00 C ATOM 952 O GLU A 61 3.603 -7.495 -12.059 1.00 0.00 O ATOM 953 CB GLU A 61 3.304 -10.595 -11.898 1.00 0.00 C ATOM 954 CG GLU A 61 4.341 -11.708 -11.636 1.00 0.00 C ATOM 955 CD GLU A 61 4.724 -12.514 -12.888 1.00 0.00 C ATOM 956 OE1 GLU A 61 5.414 -11.937 -13.764 1.00 0.00 O ATOM 957 OE2 GLU A 61 4.418 -13.731 -12.955 1.00 0.00 O ATOM 0 H GLU A 61 2.109 -10.780 -9.723 1.00 0.00 H new ATOM 0 HA GLU A 61 4.412 -9.363 -10.547 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.304 -11.027 -11.930 1.00 0.00 H new ATOM 0 HB3 GLU A 61 3.489 -10.145 -12.874 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.241 -11.260 -11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.944 -12.391 -10.885 1.00 0.00 H new ATOM 964 N SER A 62 1.720 -7.634 -10.837 1.00 0.00 N ATOM 965 CA SER A 62 1.212 -6.293 -11.129 1.00 0.00 C ATOM 966 C SER A 62 1.474 -5.338 -9.944 1.00 0.00 C ATOM 967 O SER A 62 0.760 -4.343 -9.763 1.00 0.00 O ATOM 968 CB SER A 62 -0.262 -6.383 -11.569 1.00 0.00 C ATOM 969 OG SER A 62 -0.586 -5.326 -12.460 1.00 0.00 O ATOM 0 H SER A 62 1.103 -8.166 -10.223 1.00 0.00 H new ATOM 0 HA SER A 62 1.753 -5.854 -11.967 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.444 -7.342 -12.054 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.911 -6.340 -10.694 1.00 0.00 H new ATOM 0 HG SER A 62 -1.525 -5.401 -12.729 1.00 0.00 H new ATOM 975 N ALA A 63 2.502 -5.616 -9.134 1.00 0.00 N ATOM 976 CA ALA A 63 2.983 -4.712 -8.098 1.00 0.00 C ATOM 977 C ALA A 63 3.453 -3.363 -8.675 1.00 0.00 C ATOM 978 O ALA A 63 3.596 -3.169 -9.887 1.00 0.00 O ATOM 979 CB ALA A 63 4.090 -5.407 -7.277 1.00 0.00 C ATOM 0 H ALA A 63 3.027 -6.489 -9.185 1.00 0.00 H new ATOM 0 HA ALA A 63 2.152 -4.478 -7.433 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.449 -4.729 -6.502 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.688 -6.308 -6.813 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.916 -5.676 -7.935 1.00 0.00 H new ATOM 985 N VAL A 64 3.700 -2.427 -7.767 1.00 0.00 N ATOM 986 CA VAL A 64 4.225 -1.088 -7.989 1.00 0.00 C ATOM 987 C VAL A 64 5.260 -0.825 -6.893 1.00 0.00 C ATOM 988 O VAL A 64 5.290 -1.526 -5.875 1.00 0.00 O ATOM 989 CB VAL A 64 3.077 -0.051 -7.967 1.00 0.00 C ATOM 990 CG1 VAL A 64 1.996 -0.369 -9.009 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.402 0.044 -6.591 1.00 0.00 C ATOM 0 H VAL A 64 3.524 -2.600 -6.777 1.00 0.00 H new ATOM 0 HA VAL A 64 4.697 -1.002 -8.967 1.00 0.00 H new ATOM 0 HB VAL A 64 3.547 0.903 -8.204 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.210 0.384 -8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 64 2.439 -0.366 -10.005 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.571 -1.352 -8.804 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.603 0.785 -6.628 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.984 -0.926 -6.323 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.138 0.341 -5.844 1.00 0.00 H new ATOM 1001 N LEU A 65 6.103 0.193 -7.050 1.00 0.00 N ATOM 1002 CA LEU A 65 7.006 0.626 -6.000 1.00 0.00 C ATOM 1003 C LEU A 65 6.205 1.397 -4.956 1.00 0.00 C ATOM 1004 O LEU A 65 5.473 2.327 -5.289 1.00 0.00 O ATOM 1005 CB LEU A 65 8.114 1.528 -6.571 1.00 0.00 C ATOM 1006 CG LEU A 65 9.230 0.753 -7.294 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.065 1.709 -8.151 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.158 0.046 -6.293 1.00 0.00 C ATOM 0 H LEU A 65 6.175 0.737 -7.910 1.00 0.00 H new ATOM 0 HA LEU A 65 7.477 -0.247 -5.548 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.669 2.240 -7.266 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.553 2.108 -5.759 1.00 0.00 H new ATOM 0 HG LEU A 65 8.754 0.002 -7.925 1.00 0.00 H new ATOM 0 HD11 LEU A 65 10.852 1.150 -8.658 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.424 2.187 -8.892 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.514 2.471 -7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 65 10.935 -0.492 -6.835 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.618 0.786 -5.638 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.579 -0.658 -5.695 1.00 0.00 H new ATOM 1020 N LEU A 66 6.419 1.084 -3.678 1.00 0.00 N ATOM 1021 CA LEU A 66 5.911 1.881 -2.556 1.00 0.00 C ATOM 1022 C LEU A 66 6.337 3.347 -2.702 1.00 0.00 C ATOM 1023 O LEU A 66 5.577 4.238 -2.344 1.00 0.00 O ATOM 1024 CB LEU A 66 6.415 1.259 -1.232 1.00 0.00 C ATOM 1025 CG LEU A 66 6.074 2.052 0.049 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.568 2.204 0.260 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.657 1.337 1.274 1.00 0.00 C ATOM 0 H LEU A 66 6.953 0.265 -3.388 1.00 0.00 H new ATOM 0 HA LEU A 66 4.821 1.869 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 66 5.997 0.257 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.498 1.148 -1.292 1.00 0.00 H new ATOM 0 HG LEU A 66 6.508 3.045 -0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.384 2.769 1.174 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.133 2.734 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.111 1.218 0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.413 1.901 2.174 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.233 0.336 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.740 1.266 1.172 1.00 0.00 H new ATOM 1039 N THR A 67 7.519 3.623 -3.256 1.00 0.00 N ATOM 1040 CA THR A 67 8.031 4.982 -3.375 1.00 0.00 C ATOM 1041 C THR A 67 7.280 5.804 -4.439 1.00 0.00 C ATOM 1042 O THR A 67 7.168 7.025 -4.308 1.00 0.00 O ATOM 1043 CB THR A 67 9.534 4.924 -3.682 1.00 0.00 C ATOM 1044 OG1 THR A 67 9.729 4.234 -4.909 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.320 4.180 -2.596 1.00 0.00 C ATOM 0 H THR A 67 8.144 2.910 -3.633 1.00 0.00 H new ATOM 0 HA THR A 67 7.867 5.494 -2.427 1.00 0.00 H new ATOM 0 HB THR A 67 9.896 5.951 -3.731 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.687 4.194 -5.113 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.378 4.165 -2.858 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.190 4.688 -1.640 1.00 0.00 H new ATOM 0 HG23 THR A 67 9.952 3.157 -2.517 1.00 0.00 H new ATOM 1053 N ASP A 68 6.741 5.151 -5.481 1.00 0.00 N ATOM 1054 CA ASP A 68 5.859 5.792 -6.463 1.00 0.00 C ATOM 1055 C ASP A 68 4.605 6.210 -5.720 1.00 0.00 C ATOM 1056 O ASP A 68 4.209 7.369 -5.728 1.00 0.00 O ATOM 1057 CB ASP A 68 5.463 4.834 -7.607 1.00 0.00 C ATOM 1058 CG ASP A 68 6.301 5.037 -8.857 1.00 0.00 C ATOM 1059 OD1 ASP A 68 6.028 5.992 -9.619 1.00 0.00 O ATOM 1060 OD2 ASP A 68 7.244 4.232 -9.046 1.00 0.00 O ATOM 0 H ASP A 68 6.906 4.161 -5.664 1.00 0.00 H new ATOM 0 HA ASP A 68 6.380 6.636 -6.915 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.569 3.804 -7.266 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.411 4.982 -7.852 1.00 0.00 H new ATOM 1065 N VAL A 69 3.997 5.259 -5.021 1.00 0.00 N ATOM 1066 CA VAL A 69 2.747 5.466 -4.323 1.00 0.00 C ATOM 1067 C VAL A 69 2.889 6.523 -3.215 1.00 0.00 C ATOM 1068 O VAL A 69 1.968 7.312 -3.006 1.00 0.00 O ATOM 1069 CB VAL A 69 2.256 4.096 -3.846 1.00 0.00 C ATOM 1070 CG1 VAL A 69 0.952 4.246 -3.077 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.014 3.138 -5.028 1.00 0.00 C ATOM 0 H VAL A 69 4.368 4.313 -4.926 1.00 0.00 H new ATOM 0 HA VAL A 69 1.986 5.885 -4.981 1.00 0.00 H new ATOM 0 HB VAL A 69 3.033 3.680 -3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.612 3.266 -2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.112 4.889 -2.212 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.197 4.690 -3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.666 2.176 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.260 3.562 -5.691 1.00 0.00 H new ATOM 0 HG23 VAL A 69 2.944 2.997 -5.579 1.00 0.00 H new ATOM 1081 N LEU A 70 4.040 6.612 -2.543 1.00 0.00 N ATOM 1082 CA LEU A 70 4.341 7.678 -1.594 1.00 0.00 C ATOM 1083 C LEU A 70 4.462 9.037 -2.274 1.00 0.00 C ATOM 1084 O LEU A 70 4.010 10.029 -1.702 1.00 0.00 O ATOM 1085 CB LEU A 70 5.620 7.346 -0.831 1.00 0.00 C ATOM 1086 CG LEU A 70 5.363 6.813 0.575 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.334 5.697 0.624 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.681 6.330 1.141 1.00 0.00 C ATOM 0 H LEU A 70 4.796 5.935 -2.647 1.00 0.00 H new ATOM 0 HA LEU A 70 3.507 7.745 -0.895 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.189 6.606 -1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.238 8.241 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 70 4.946 7.626 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.203 5.368 1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.383 6.062 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.677 4.859 0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.525 5.943 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.082 5.539 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.387 7.159 1.177 1.00 0.00 H new ATOM 1100 N ARG A 71 5.057 9.116 -3.469 1.00 0.00 N ATOM 1101 CA ARG A 71 5.058 10.335 -4.273 1.00 0.00 C ATOM 1102 C ARG A 71 3.625 10.690 -4.682 1.00 0.00 C ATOM 1103 O ARG A 71 3.316 11.879 -4.764 1.00 0.00 O ATOM 1104 CB ARG A 71 6.026 10.141 -5.459 1.00 0.00 C ATOM 1105 CG ARG A 71 6.046 11.253 -6.522 1.00 0.00 C ATOM 1106 CD ARG A 71 7.441 11.829 -6.820 1.00 0.00 C ATOM 1107 NE ARG A 71 7.862 12.786 -5.782 1.00 0.00 N ATOM 1108 CZ ARG A 71 8.725 13.802 -5.920 1.00 0.00 C ATOM 1109 NH1 ARG A 71 9.463 13.960 -7.014 1.00 0.00 N ATOM 1110 NH2 ARG A 71 8.839 14.673 -4.927 1.00 0.00 N ATOM 0 H ARG A 71 5.550 8.335 -3.903 1.00 0.00 H new ATOM 0 HA ARG A 71 5.421 11.191 -3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 71 7.035 10.032 -5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.775 9.202 -5.953 1.00 0.00 H new ATOM 0 HG2 ARG A 71 5.624 10.861 -7.447 1.00 0.00 H new ATOM 0 HG3 ARG A 71 5.395 12.063 -6.193 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.165 11.017 -6.883 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.432 12.324 -7.791 1.00 0.00 H new ATOM 0 HE ARG A 71 7.452 12.662 -4.857 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.383 13.296 -7.784 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.110 14.746 -7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 71 8.277 14.561 -4.083 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.489 15.455 -5.007 1.00 0.00 H new ATOM 1124 N LEU A 72 2.747 9.711 -4.916 1.00 0.00 N ATOM 1125 CA LEU A 72 1.388 9.984 -5.371 1.00 0.00 C ATOM 1126 C LEU A 72 0.503 10.454 -4.214 1.00 0.00 C ATOM 1127 O LEU A 72 -0.017 11.568 -4.268 1.00 0.00 O ATOM 1128 CB LEU A 72 0.794 8.712 -6.022 1.00 0.00 C ATOM 1129 CG LEU A 72 1.449 8.364 -7.376 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.076 6.951 -7.833 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.029 9.348 -8.468 1.00 0.00 C ATOM 0 H LEU A 72 2.957 8.720 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 72 1.423 10.785 -6.109 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.915 7.871 -5.339 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.277 8.852 -6.168 1.00 0.00 H new ATOM 0 HG LEU A 72 2.526 8.425 -7.221 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.554 6.740 -8.789 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.413 6.228 -7.091 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.006 6.878 -7.945 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.508 9.074 -9.408 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.054 9.316 -8.590 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.333 10.356 -8.186 1.00 0.00 H new ATOM 1143 N SER A 73 0.410 9.705 -3.111 1.00 0.00 N ATOM 1144 CA SER A 73 -0.705 9.852 -2.168 1.00 0.00 C ATOM 1145 C SER A 73 -0.356 10.759 -0.980 1.00 0.00 C ATOM 1146 O SER A 73 -0.645 10.452 0.182 1.00 0.00 O ATOM 1147 CB SER A 73 -1.274 8.465 -1.803 1.00 0.00 C ATOM 1148 OG SER A 73 -2.686 8.520 -1.751 1.00 0.00 O ATOM 0 H SER A 73 1.091 8.992 -2.849 1.00 0.00 H new ATOM 0 HA SER A 73 -1.520 10.390 -2.653 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.957 7.727 -2.540 1.00 0.00 H new ATOM 0 HB3 SER A 73 -0.879 8.143 -0.840 1.00 0.00 H new ATOM 0 HG SER A 73 -3.040 7.636 -1.520 1.00 0.00 H new