USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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 59 SER OG : rot 180:sc= 0.0634 USER MOD Set 1.2: A 62 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 34 SER OG : rot 180:sc= 0.624 USER MOD Set 2.2: A 37 GLN : amide:sc= 0.593 K(o=1.2,f=0.076) USER MOD Single : A 13 TYR OH : rot 30: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 19 ASN : amide:sc= -0.0268 X(o=-0.027,f=0.0019) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.881 K(o=0.88,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0795 K(o=-0.08,f=-1) USER MOD Single : A 36 THR OG1 : rot 84:sc= 1.22 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 X(o=0,f=-0.021) USER MOD Single : A 55 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 46:sc= 0.0386 USER MOD Single : A 60 MET CE :methyl -139:sc= -1.73 (180deg=-3.67) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0937 USER MOD Single : A 73 SER OG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.496 6.342 -4.729 1.00 0.00 N ATOM 153 CA TYR A 13 -5.721 5.246 -4.162 1.00 0.00 C ATOM 154 C TYR A 13 -6.180 5.070 -2.727 1.00 0.00 C ATOM 155 O TYR A 13 -6.392 6.058 -2.017 1.00 0.00 O ATOM 156 CB TYR A 13 -4.228 5.586 -4.146 1.00 0.00 C ATOM 157 CG TYR A 13 -3.464 5.424 -5.446 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.126 5.212 -6.668 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.057 5.468 -5.419 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.393 5.035 -7.844 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.314 5.340 -6.604 1.00 0.00 C ATOM 162 CZ TYR A 13 -1.988 5.127 -7.827 1.00 0.00 C ATOM 163 OH TYR A 13 -1.289 5.036 -8.991 1.00 0.00 O ATOM 0 HA TYR A 13 -5.869 4.345 -4.758 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.121 6.620 -3.818 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.748 4.962 -3.392 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.205 5.186 -6.698 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.544 5.601 -4.478 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.907 4.827 -8.771 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.236 5.404 -6.580 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.835 5.380 -9.728 1.00 0.00 H new ATOM 173 N ASP A 14 -6.312 3.834 -2.276 1.00 0.00 N ATOM 174 CA ASP A 14 -6.781 3.560 -0.929 1.00 0.00 C ATOM 175 C ASP A 14 -5.622 3.752 0.041 1.00 0.00 C ATOM 176 O ASP A 14 -4.812 2.843 0.218 1.00 0.00 O ATOM 177 CB ASP A 14 -7.305 2.127 -0.850 1.00 0.00 C ATOM 178 CG ASP A 14 -8.612 1.971 -1.609 1.00 0.00 C ATOM 179 OD1 ASP A 14 -9.581 2.699 -1.297 1.00 0.00 O ATOM 180 OD2 ASP A 14 -8.648 1.118 -2.519 1.00 0.00 O ATOM 0 H ASP A 14 -6.100 3.001 -2.826 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.591 4.241 -0.668 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.561 1.443 -1.259 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.453 1.849 0.194 1.00 0.00 H new ATOM 185 N LYS A 15 -5.528 4.912 0.702 1.00 0.00 N ATOM 186 CA LYS A 15 -4.462 5.146 1.681 1.00 0.00 C ATOM 187 C LYS A 15 -4.926 4.958 3.113 1.00 0.00 C ATOM 188 O LYS A 15 -4.060 4.760 3.964 1.00 0.00 O ATOM 189 CB LYS A 15 -3.739 6.492 1.482 1.00 0.00 C ATOM 190 CG LYS A 15 -4.670 7.696 1.287 1.00 0.00 C ATOM 191 CD LYS A 15 -4.009 9.023 1.670 1.00 0.00 C ATOM 192 CE LYS A 15 -3.903 9.123 3.197 1.00 0.00 C ATOM 193 NZ LYS A 15 -3.794 10.507 3.681 1.00 0.00 N ATOM 0 H LYS A 15 -6.170 5.695 0.578 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.721 4.370 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.102 6.678 2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.084 6.412 0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.987 7.740 0.245 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.569 7.556 1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.018 9.090 1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.592 9.857 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.779 8.656 3.647 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.033 8.558 3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.726 10.507 4.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.944 10.950 3.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.635 11.044 3.389 1.00 0.00 H new ATOM 207 N GLU A 16 -6.228 4.973 3.404 1.00 0.00 N ATOM 208 CA GLU A 16 -6.743 4.946 4.776 1.00 0.00 C ATOM 209 C GLU A 16 -7.635 3.729 5.031 1.00 0.00 C ATOM 210 O GLU A 16 -8.294 3.665 6.065 1.00 0.00 O ATOM 211 CB GLU A 16 -7.437 6.274 5.134 1.00 0.00 C ATOM 212 CG GLU A 16 -6.505 7.482 4.953 1.00 0.00 C ATOM 213 CD GLU A 16 -6.678 8.553 6.031 1.00 0.00 C ATOM 214 OE1 GLU A 16 -5.954 8.482 7.055 1.00 0.00 O ATOM 215 OE2 GLU A 16 -7.439 9.521 5.824 1.00 0.00 O ATOM 0 H GLU A 16 -6.958 5.004 2.693 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.891 4.840 5.447 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.320 6.401 4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.782 6.235 6.167 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.471 7.137 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.688 7.929 3.976 1.00 0.00 H new ATOM 222 N LYS A 17 -7.644 2.743 4.129 1.00 0.00 N ATOM 223 CA LYS A 17 -8.207 1.420 4.384 1.00 0.00 C ATOM 224 C LYS A 17 -7.136 0.391 4.023 1.00 0.00 C ATOM 225 O LYS A 17 -6.274 0.681 3.188 1.00 0.00 O ATOM 226 CB LYS A 17 -9.549 1.245 3.635 1.00 0.00 C ATOM 227 CG LYS A 17 -9.392 0.614 2.244 1.00 0.00 C ATOM 228 CD LYS A 17 -10.512 0.903 1.238 1.00 0.00 C ATOM 229 CE LYS A 17 -11.892 0.408 1.675 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.761 0.118 0.517 1.00 0.00 N ATOM 0 H LYS A 17 -7.255 2.845 3.192 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.464 1.280 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.213 0.623 4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.029 2.218 3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.450 0.958 1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -9.311 -0.466 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.562 1.978 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.257 0.439 0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.781 -0.491 2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.365 1.160 2.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.687 -0.215 0.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.887 0.982 -0.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.321 -0.618 -0.071 1.00 0.00 H new ATOM 244 N LEU A 18 -7.142 -0.774 4.665 1.00 0.00 N ATOM 245 CA LEU A 18 -6.206 -1.844 4.457 1.00 0.00 C ATOM 246 C LEU A 18 -6.487 -2.507 3.121 1.00 0.00 C ATOM 247 O LEU A 18 -7.323 -3.403 3.036 1.00 0.00 O ATOM 248 CB LEU A 18 -6.341 -2.816 5.629 1.00 0.00 C ATOM 249 CG LEU A 18 -5.836 -2.280 6.974 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.011 -0.798 7.303 1.00 0.00 C ATOM 251 CD2 LEU A 18 -6.362 -3.159 8.112 1.00 0.00 C ATOM 0 H LEU A 18 -7.839 -0.995 5.376 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.179 -1.480 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.390 -3.091 5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.795 -3.729 5.390 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.754 -2.343 6.862 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.598 -0.593 8.291 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.488 -0.196 6.560 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.071 -0.546 7.293 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.001 -2.774 9.066 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.452 -3.148 8.106 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.008 -4.181 7.976 1.00 0.00 H new ATOM 263 N ASN A 19 -5.793 -2.042 2.086 1.00 0.00 N ATOM 264 CA ASN A 19 -6.047 -2.447 0.697 1.00 0.00 C ATOM 265 C ASN A 19 -4.787 -2.869 -0.066 1.00 0.00 C ATOM 266 O ASN A 19 -4.880 -3.186 -1.251 1.00 0.00 O ATOM 267 CB ASN A 19 -6.841 -1.347 -0.044 1.00 0.00 C ATOM 268 CG ASN A 19 -8.273 -1.795 -0.324 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.940 -2.359 0.539 1.00 0.00 O ATOM 270 ND2 ASN A 19 -8.821 -1.504 -1.488 1.00 0.00 N ATOM 0 H ASN A 19 -5.033 -1.369 2.183 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.657 -3.349 0.737 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -6.852 -0.437 0.555 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.343 -1.105 -0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.795 -1.747 -1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.271 -1.036 -2.208 1.00 0.00 H new ATOM 277 N TRP A 20 -3.618 -2.905 0.586 1.00 0.00 N ATOM 278 CA TRP A 20 -2.340 -3.179 -0.066 1.00 0.00 C ATOM 279 C TRP A 20 -1.598 -4.293 0.660 1.00 0.00 C ATOM 280 O TRP A 20 -1.344 -4.211 1.862 1.00 0.00 O ATOM 281 CB TRP A 20 -1.521 -1.894 -0.146 1.00 0.00 C ATOM 282 CG TRP A 20 -2.199 -0.813 -0.920 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.108 0.059 -0.434 1.00 0.00 C ATOM 284 CD2 TRP A 20 -2.078 -0.518 -2.338 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.543 0.883 -1.450 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.935 0.576 -2.651 1.00 0.00 C ATOM 287 CE3 TRP A 20 -1.313 -1.071 -3.382 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -3.012 1.111 -3.945 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -1.392 -0.556 -4.689 1.00 0.00 C ATOM 290 CH2 TRP A 20 -2.237 0.535 -4.966 1.00 0.00 C ATOM 0 H TRP A 20 -3.537 -2.743 1.590 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.514 -3.528 -1.084 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.318 -1.537 0.864 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.558 -2.113 -0.607 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.443 0.104 0.592 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.229 1.628 -1.329 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.656 -1.903 -3.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.657 1.952 -4.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.804 -0.998 -5.480 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -2.290 0.932 -5.969 1.00 0.00 H new ATOM 301 N LEU A 21 -1.303 -5.358 -0.072 1.00 0.00 N ATOM 302 CA LEU A 21 -0.572 -6.546 0.336 1.00 0.00 C ATOM 303 C LEU A 21 0.921 -6.342 0.050 1.00 0.00 C ATOM 304 O LEU A 21 1.284 -5.534 -0.812 1.00 0.00 O ATOM 305 CB LEU A 21 -1.094 -7.725 -0.510 1.00 0.00 C ATOM 306 CG LEU A 21 -2.603 -8.036 -0.377 1.00 0.00 C ATOM 307 CD1 LEU A 21 -2.988 -9.063 -1.445 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.939 -8.560 1.021 1.00 0.00 C ATOM 0 H LEU A 21 -1.594 -5.416 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.710 -6.741 1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.876 -7.519 -1.558 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.533 -8.619 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.173 -7.119 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.050 -9.292 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.780 -8.655 -2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.408 -9.974 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.007 -8.770 1.084 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.378 -9.475 1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.672 -7.809 1.765 1.00 0.00 H new ATOM 320 N TYR A 22 1.787 -7.117 0.714 1.00 0.00 N ATOM 321 CA TYR A 22 3.193 -7.246 0.331 1.00 0.00 C ATOM 322 C TYR A 22 3.726 -8.637 0.702 1.00 0.00 C ATOM 323 O TYR A 22 3.112 -9.343 1.497 1.00 0.00 O ATOM 324 CB TYR A 22 4.039 -6.133 0.968 1.00 0.00 C ATOM 325 CG TYR A 22 4.392 -6.326 2.431 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.523 -7.089 2.772 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.657 -5.680 3.441 1.00 0.00 C ATOM 328 CE1 TYR A 22 5.902 -7.244 4.113 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.043 -5.820 4.788 1.00 0.00 C ATOM 330 CZ TYR A 22 5.154 -6.619 5.128 1.00 0.00 C ATOM 331 OH TYR A 22 5.500 -6.794 6.428 1.00 0.00 O ATOM 0 H TYR A 22 1.530 -7.671 1.531 1.00 0.00 H new ATOM 0 HA TYR A 22 3.267 -7.136 -0.751 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.964 -6.036 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.502 -5.190 0.865 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.105 -7.560 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.798 -5.078 3.184 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.765 -7.841 4.366 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.486 -5.314 5.563 1.00 0.00 H new ATOM 0 HH TYR A 22 4.882 -6.294 7.001 1.00 0.00 H new ATOM 341 N LYS A 23 4.890 -9.036 0.175 1.00 0.00 N ATOM 342 CA LYS A 23 5.656 -10.211 0.614 1.00 0.00 C ATOM 343 C LYS A 23 6.953 -9.768 1.285 1.00 0.00 C ATOM 344 O LYS A 23 7.760 -9.078 0.653 1.00 0.00 O ATOM 345 CB LYS A 23 5.981 -11.143 -0.567 1.00 0.00 C ATOM 346 CG LYS A 23 5.433 -12.550 -0.344 1.00 0.00 C ATOM 347 CD LYS A 23 6.031 -13.573 -1.317 1.00 0.00 C ATOM 348 CE LYS A 23 5.105 -14.786 -1.311 1.00 0.00 C ATOM 349 NZ LYS A 23 5.460 -15.803 -2.321 1.00 0.00 N ATOM 0 H LYS A 23 5.339 -8.536 -0.592 1.00 0.00 H new ATOM 0 HA LYS A 23 5.042 -10.762 1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.560 -10.730 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.061 -11.191 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.643 -12.861 0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.349 -12.537 -0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.109 -13.152 -2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.038 -13.855 -1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.126 -15.244 -0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.082 -14.453 -1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.792 -16.598 -2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.413 -15.381 -3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.425 -16.147 -2.143 1.00 0.00 H new ATOM 363 N ASP A 24 7.154 -10.134 2.547 1.00 0.00 N ATOM 364 CA ASP A 24 8.407 -9.911 3.290 1.00 0.00 C ATOM 365 C ASP A 24 9.458 -10.943 2.814 1.00 0.00 C ATOM 366 O ASP A 24 9.149 -11.761 1.936 1.00 0.00 O ATOM 367 CB ASP A 24 8.118 -10.021 4.811 1.00 0.00 C ATOM 368 CG ASP A 24 8.744 -8.949 5.710 1.00 0.00 C ATOM 369 OD1 ASP A 24 9.215 -7.906 5.204 1.00 0.00 O ATOM 370 OD2 ASP A 24 8.800 -9.220 6.930 1.00 0.00 O ATOM 0 H ASP A 24 6.439 -10.605 3.101 1.00 0.00 H new ATOM 0 HA ASP A 24 8.808 -8.915 3.101 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.038 -9.997 4.955 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.464 -10.996 5.153 1.00 0.00 H new ATOM 375 N PRO A 25 10.690 -10.972 3.352 1.00 0.00 N ATOM 376 CA PRO A 25 11.691 -11.995 3.075 1.00 0.00 C ATOM 377 C PRO A 25 11.487 -13.195 4.023 1.00 0.00 C ATOM 378 O PRO A 25 12.439 -13.756 4.577 1.00 0.00 O ATOM 379 CB PRO A 25 13.018 -11.259 3.268 1.00 0.00 C ATOM 380 CG PRO A 25 12.725 -10.379 4.476 1.00 0.00 C ATOM 381 CD PRO A 25 11.239 -10.052 4.328 1.00 0.00 C ATOM 0 HA PRO A 25 11.639 -12.430 2.077 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.842 -11.947 3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.288 -10.670 2.391 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.930 -10.900 5.411 1.00 0.00 H new ATOM 0 HG3 PRO A 25 13.337 -9.477 4.473 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.726 -10.155 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 25 11.103 -9.021 4.003 1.00 0.00 H new ATOM 389 N GLN A 26 10.225 -13.564 4.261 1.00 0.00 N ATOM 390 CA GLN A 26 9.811 -14.748 5.005 1.00 0.00 C ATOM 391 C GLN A 26 8.959 -15.659 4.097 1.00 0.00 C ATOM 392 O GLN A 26 8.571 -16.756 4.505 1.00 0.00 O ATOM 393 CB GLN A 26 9.052 -14.320 6.282 1.00 0.00 C ATOM 394 CG GLN A 26 9.787 -13.274 7.146 1.00 0.00 C ATOM 395 CD GLN A 26 8.928 -12.852 8.335 1.00 0.00 C ATOM 396 OE1 GLN A 26 8.565 -13.679 9.166 1.00 0.00 O ATOM 397 NE2 GLN A 26 8.538 -11.593 8.460 1.00 0.00 N ATOM 0 H GLN A 26 9.432 -13.018 3.924 1.00 0.00 H new ATOM 0 HA GLN A 26 10.684 -15.321 5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.081 -13.916 5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.862 -15.205 6.890 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.730 -13.688 7.502 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.031 -12.401 6.540 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.834 -10.897 7.775 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.942 -11.319 9.241 1.00 0.00 H new ATOM 406 N GLY A 27 8.642 -15.218 2.872 1.00 0.00 N ATOM 407 CA GLY A 27 7.829 -15.923 1.888 1.00 0.00 C ATOM 408 C GLY A 27 6.329 -15.903 2.200 1.00 0.00 C ATOM 409 O GLY A 27 5.547 -16.463 1.433 1.00 0.00 O ATOM 0 H GLY A 27 8.965 -14.313 2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.993 -15.476 0.907 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.165 -16.958 1.827 1.00 0.00 H new ATOM 413 N LEU A 28 5.916 -15.254 3.288 1.00 0.00 N ATOM 414 CA LEU A 28 4.531 -14.997 3.661 1.00 0.00 C ATOM 415 C LEU A 28 4.086 -13.721 2.953 1.00 0.00 C ATOM 416 O LEU A 28 4.753 -12.689 3.088 1.00 0.00 O ATOM 417 CB LEU A 28 4.418 -14.754 5.183 1.00 0.00 C ATOM 418 CG LEU A 28 4.488 -15.974 6.121 1.00 0.00 C ATOM 419 CD1 LEU A 28 3.456 -17.033 5.740 1.00 0.00 C ATOM 420 CD2 LEU A 28 5.864 -16.627 6.184 1.00 0.00 C ATOM 0 H LEU A 28 6.576 -14.874 3.967 1.00 0.00 H new ATOM 0 HA LEU A 28 3.917 -15.854 3.383 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.213 -14.067 5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.473 -14.244 5.370 1.00 0.00 H new ATOM 0 HG LEU A 28 4.268 -15.574 7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.534 -17.879 6.423 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.455 -16.606 5.804 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.641 -17.371 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.832 -17.478 6.865 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.151 -16.969 5.189 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.595 -15.902 6.543 1.00 0.00 H new ATOM 432 N VAL A 29 2.961 -13.743 2.243 1.00 0.00 N ATOM 433 CA VAL A 29 2.220 -12.513 1.991 1.00 0.00 C ATOM 434 C VAL A 29 1.749 -12.014 3.362 1.00 0.00 C ATOM 435 O VAL A 29 1.183 -12.787 4.145 1.00 0.00 O ATOM 436 CB VAL A 29 1.052 -12.735 1.008 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.328 -11.412 0.706 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.543 -13.298 -0.335 1.00 0.00 C ATOM 0 H VAL A 29 2.549 -14.584 1.839 1.00 0.00 H new ATOM 0 HA VAL A 29 2.848 -11.766 1.506 1.00 0.00 H new ATOM 0 HB VAL A 29 0.378 -13.444 1.489 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.491 -11.596 0.011 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.069 -10.995 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.030 -10.706 0.261 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.693 -13.441 -1.002 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.245 -12.598 -0.788 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.039 -14.254 -0.169 1.00 0.00 H new ATOM 448 N GLN A 30 2.026 -10.750 3.666 1.00 0.00 N ATOM 449 CA GLN A 30 1.471 -10.045 4.808 1.00 0.00 C ATOM 450 C GLN A 30 0.394 -9.082 4.311 1.00 0.00 C ATOM 451 O GLN A 30 0.411 -8.637 3.156 1.00 0.00 O ATOM 452 CB GLN A 30 2.553 -9.259 5.575 1.00 0.00 C ATOM 453 CG GLN A 30 3.726 -10.078 6.144 1.00 0.00 C ATOM 454 CD GLN A 30 3.322 -11.167 7.153 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.195 -11.224 7.646 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.252 -12.048 7.497 1.00 0.00 N ATOM 0 H GLN A 30 2.659 -10.176 3.109 1.00 0.00 H new ATOM 0 HA GLN A 30 1.047 -10.777 5.495 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.960 -8.499 4.908 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.072 -8.734 6.400 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.258 -10.548 5.317 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.426 -9.397 6.627 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.183 -11.994 7.084 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.036 -12.779 8.174 1.00 0.00 H new ATOM 465 N GLY A 31 -0.477 -8.680 5.232 1.00 0.00 N ATOM 466 CA GLY A 31 -1.415 -7.595 5.048 1.00 0.00 C ATOM 467 C GLY A 31 -2.835 -8.097 4.816 1.00 0.00 C ATOM 468 O GLY A 31 -3.147 -9.250 5.119 1.00 0.00 O ATOM 0 H GLY A 31 -0.546 -9.118 6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.398 -6.949 5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.103 -6.987 4.199 1.00 0.00 H new ATOM 472 N PRO A 32 -3.724 -7.242 4.294 1.00 0.00 N ATOM 473 CA PRO A 32 -3.393 -5.943 3.729 1.00 0.00 C ATOM 474 C PRO A 32 -3.140 -4.871 4.791 1.00 0.00 C ATOM 475 O PRO A 32 -3.439 -5.051 5.974 1.00 0.00 O ATOM 476 CB PRO A 32 -4.579 -5.614 2.834 1.00 0.00 C ATOM 477 CG PRO A 32 -5.759 -6.273 3.547 1.00 0.00 C ATOM 478 CD PRO A 32 -5.132 -7.549 4.097 1.00 0.00 C ATOM 0 HA PRO A 32 -2.453 -5.970 3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.720 -4.538 2.735 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.445 -6.012 1.828 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.159 -5.642 4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.581 -6.485 2.863 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.603 -7.844 5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.258 -8.379 3.401 1.00 0.00 H new ATOM 486 N PHE A 33 -2.591 -3.748 4.337 1.00 0.00 N ATOM 487 CA PHE A 33 -2.240 -2.575 5.116 1.00 0.00 C ATOM 488 C PHE A 33 -2.720 -1.341 4.369 1.00 0.00 C ATOM 489 O PHE A 33 -2.911 -1.360 3.147 1.00 0.00 O ATOM 490 CB PHE A 33 -0.717 -2.523 5.308 1.00 0.00 C ATOM 491 CG PHE A 33 -0.184 -3.725 6.046 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.497 -3.879 7.406 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.549 -4.720 5.374 1.00 0.00 C ATOM 494 CE1 PHE A 33 -0.114 -5.047 8.085 1.00 0.00 C ATOM 495 CE2 PHE A 33 0.976 -5.858 6.070 1.00 0.00 C ATOM 496 CZ PHE A 33 0.641 -6.031 7.421 1.00 0.00 C ATOM 0 H PHE A 33 -2.367 -3.630 3.349 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.712 -2.616 6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.234 -2.456 4.333 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.454 -1.619 5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.032 -3.100 7.929 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.782 -4.607 4.325 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -0.399 -5.190 9.117 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.567 -6.607 5.563 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.962 -6.917 7.950 1.00 0.00 H new ATOM 506 N SER A 34 -2.959 -0.262 5.105 1.00 0.00 N ATOM 507 CA SER A 34 -3.168 1.053 4.520 1.00 0.00 C ATOM 508 C SER A 34 -1.840 1.606 4.003 1.00 0.00 C ATOM 509 O SER A 34 -0.798 1.395 4.627 1.00 0.00 O ATOM 510 CB SER A 34 -3.816 1.994 5.545 1.00 0.00 C ATOM 511 OG SER A 34 -3.548 1.646 6.890 1.00 0.00 O ATOM 0 H SER A 34 -3.013 -0.276 6.123 1.00 0.00 H new ATOM 0 HA SER A 34 -3.850 0.971 3.674 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.464 3.010 5.365 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.895 1.999 5.389 1.00 0.00 H new ATOM 0 HG SER A 34 -3.988 2.286 7.487 1.00 0.00 H new ATOM 517 N LEU A 35 -1.871 2.393 2.918 1.00 0.00 N ATOM 518 CA LEU A 35 -0.668 3.086 2.438 1.00 0.00 C ATOM 519 C LEU A 35 -0.116 4.016 3.507 1.00 0.00 C ATOM 520 O LEU A 35 1.094 4.186 3.584 1.00 0.00 O ATOM 521 CB LEU A 35 -0.904 3.908 1.165 1.00 0.00 C ATOM 522 CG LEU A 35 -1.346 3.076 -0.044 1.00 0.00 C ATOM 523 CD1 LEU A 35 -1.781 4.005 -1.178 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.223 2.132 -0.490 1.00 0.00 C ATOM 0 H LEU A 35 -2.708 2.564 2.361 1.00 0.00 H new ATOM 0 HA LEU A 35 0.045 2.296 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.662 4.664 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.014 4.438 0.912 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.198 2.457 0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.095 3.410 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.613 4.624 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.946 4.644 -1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.557 1.550 -1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.655 2.716 -0.766 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.032 1.458 0.328 1.00 0.00 H new ATOM 536 N THR A 36 -0.978 4.588 4.348 1.00 0.00 N ATOM 537 CA THR A 36 -0.554 5.430 5.454 1.00 0.00 C ATOM 538 C THR A 36 0.357 4.640 6.403 1.00 0.00 C ATOM 539 O THR A 36 1.450 5.119 6.715 1.00 0.00 O ATOM 540 CB THR A 36 -1.797 6.046 6.121 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.598 6.633 5.110 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.490 7.168 7.106 1.00 0.00 C ATOM 0 H THR A 36 -1.989 4.477 4.277 1.00 0.00 H new ATOM 0 HA THR A 36 0.054 6.264 5.104 1.00 0.00 H new ATOM 0 HB THR A 36 -2.278 5.232 6.664 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.165 5.946 4.702 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.421 7.545 7.530 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.856 6.786 7.906 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.974 7.976 6.588 1.00 0.00 H new ATOM 550 N GLN A 37 -0.035 3.414 6.772 1.00 0.00 N ATOM 551 CA GLN A 37 0.772 2.545 7.619 1.00 0.00 C ATOM 552 C GLN A 37 2.063 2.121 6.912 1.00 0.00 C ATOM 553 O GLN A 37 3.132 2.133 7.523 1.00 0.00 O ATOM 554 CB GLN A 37 -0.050 1.323 8.074 1.00 0.00 C ATOM 555 CG GLN A 37 -1.040 1.727 9.178 1.00 0.00 C ATOM 556 CD GLN A 37 -1.721 0.508 9.780 1.00 0.00 C ATOM 557 OE1 GLN A 37 -1.418 0.106 10.902 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.635 -0.096 9.044 1.00 0.00 N ATOM 0 H GLN A 37 -0.924 3.002 6.488 1.00 0.00 H new ATOM 0 HA GLN A 37 1.062 3.107 8.507 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.592 0.904 7.226 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.617 0.544 8.442 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.513 2.275 9.959 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.792 2.401 8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.863 0.264 8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.114 -0.922 9.402 1.00 0.00 H new ATOM 567 N LEU A 38 1.984 1.768 5.626 1.00 0.00 N ATOM 568 CA LEU A 38 3.149 1.374 4.833 1.00 0.00 C ATOM 569 C LEU A 38 4.152 2.528 4.734 1.00 0.00 C ATOM 570 O LEU A 38 5.348 2.299 4.883 1.00 0.00 O ATOM 571 CB LEU A 38 2.699 0.907 3.437 1.00 0.00 C ATOM 572 CG LEU A 38 1.935 -0.434 3.446 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.037 -0.559 2.212 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.894 -1.626 3.484 1.00 0.00 C ATOM 0 H LEU A 38 1.107 1.748 5.105 1.00 0.00 H new ATOM 0 HA LEU A 38 3.650 0.543 5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.063 1.674 2.995 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.575 0.811 2.796 1.00 0.00 H new ATOM 0 HG LEU A 38 1.322 -0.444 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.509 -1.512 2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.314 0.256 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.648 -0.510 1.311 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.322 -2.554 3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.539 -1.603 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.506 -1.572 4.384 1.00 0.00 H new ATOM 586 N LYS A 39 3.689 3.766 4.529 1.00 0.00 N ATOM 587 CA LYS A 39 4.535 4.956 4.557 1.00 0.00 C ATOM 588 C LYS A 39 5.199 5.098 5.915 1.00 0.00 C ATOM 589 O LYS A 39 6.399 5.346 5.964 1.00 0.00 O ATOM 590 CB LYS A 39 3.728 6.215 4.191 1.00 0.00 C ATOM 591 CG LYS A 39 4.576 7.498 4.311 1.00 0.00 C ATOM 592 CD LYS A 39 4.068 8.650 3.421 1.00 0.00 C ATOM 593 CE LYS A 39 3.408 9.772 4.232 1.00 0.00 C ATOM 594 NZ LYS A 39 2.411 10.508 3.424 1.00 0.00 N ATOM 0 H LYS A 39 2.708 3.968 4.338 1.00 0.00 H new ATOM 0 HA LYS A 39 5.318 4.843 3.807 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.353 6.122 3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.859 6.292 4.845 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.581 7.826 5.350 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.608 7.270 4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 39 4.902 9.060 2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.352 8.258 2.699 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.924 9.350 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.172 10.463 4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.983 11.260 4.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.878 10.930 2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.670 9.852 3.105 1.00 0.00 H new ATOM 608 N ALA A 40 4.446 4.941 7.004 1.00 0.00 N ATOM 609 CA ALA A 40 4.993 5.133 8.336 1.00 0.00 C ATOM 610 C ALA A 40 6.127 4.149 8.629 1.00 0.00 C ATOM 611 O ALA A 40 7.103 4.496 9.291 1.00 0.00 O ATOM 612 CB ALA A 40 3.890 4.954 9.378 1.00 0.00 C ATOM 0 H ALA A 40 3.460 4.682 6.984 1.00 0.00 H new ATOM 0 HA ALA A 40 5.398 6.144 8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.305 5.099 10.376 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.102 5.686 9.203 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.475 3.949 9.300 1.00 0.00 H new ATOM 618 N TRP A 41 5.998 2.916 8.145 1.00 0.00 N ATOM 619 CA TRP A 41 7.055 1.927 8.225 1.00 0.00 C ATOM 620 C TRP A 41 8.239 2.312 7.342 1.00 0.00 C ATOM 621 O TRP A 41 9.377 2.218 7.800 1.00 0.00 O ATOM 622 CB TRP A 41 6.477 0.581 7.810 1.00 0.00 C ATOM 623 CG TRP A 41 5.613 -0.126 8.790 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.655 -0.037 10.138 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.658 -1.166 8.475 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.809 -0.986 10.670 1.00 0.00 N ATOM 627 CE2 TRP A 41 4.206 -1.744 9.690 1.00 0.00 C ATOM 628 CE3 TRP A 41 4.183 -1.710 7.269 1.00 0.00 C ATOM 629 CZ2 TRP A 41 3.356 -2.855 9.709 1.00 0.00 C ATOM 630 CZ3 TRP A 41 3.293 -2.795 7.270 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.902 -3.376 8.486 1.00 0.00 C ATOM 0 H TRP A 41 5.152 2.579 7.686 1.00 0.00 H new ATOM 0 HA TRP A 41 7.430 1.870 9.247 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.899 0.730 6.898 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.307 -0.078 7.557 1.00 0.00 H new ATOM 0 HD1 TRP A 41 6.253 0.662 10.704 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.648 -1.112 11.669 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.507 -1.287 6.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 3.055 -3.303 10.645 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.910 -3.182 6.337 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.245 -4.233 8.482 1.00 0.00 H new ATOM 642 N SER A 42 7.982 2.756 6.107 1.00 0.00 N ATOM 643 CA SER A 42 9.018 3.132 5.155 1.00 0.00 C ATOM 644 C SER A 42 9.862 4.268 5.747 1.00 0.00 C ATOM 645 O SER A 42 11.089 4.250 5.641 1.00 0.00 O ATOM 646 CB SER A 42 8.339 3.495 3.824 1.00 0.00 C ATOM 647 OG SER A 42 9.220 3.474 2.718 1.00 0.00 O ATOM 0 H SER A 42 7.036 2.864 5.742 1.00 0.00 H new ATOM 0 HA SER A 42 9.707 2.311 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.521 2.798 3.640 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.898 4.488 3.909 1.00 0.00 H new ATOM 0 HG SER A 42 8.729 3.711 1.904 1.00 0.00 H new ATOM 653 N ASP A 43 9.217 5.231 6.411 1.00 0.00 N ATOM 654 CA ASP A 43 9.820 6.331 7.171 1.00 0.00 C ATOM 655 C ASP A 43 10.806 5.822 8.226 1.00 0.00 C ATOM 656 O ASP A 43 11.757 6.516 8.584 1.00 0.00 O ATOM 657 CB ASP A 43 8.702 7.096 7.908 1.00 0.00 C ATOM 658 CG ASP A 43 8.363 8.470 7.352 1.00 0.00 C ATOM 659 OD1 ASP A 43 8.496 8.718 6.131 1.00 0.00 O ATOM 660 OD2 ASP A 43 7.884 9.297 8.162 1.00 0.00 O ATOM 0 H ASP A 43 8.198 5.266 6.434 1.00 0.00 H new ATOM 0 HA ASP A 43 10.355 6.968 6.466 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.799 6.486 7.893 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.993 7.209 8.952 1.00 0.00 H new ATOM 665 N ALA A 44 10.549 4.625 8.752 1.00 0.00 N ATOM 666 CA ALA A 44 11.237 4.004 9.868 1.00 0.00 C ATOM 667 C ALA A 44 12.257 2.947 9.416 1.00 0.00 C ATOM 668 O ALA A 44 12.898 2.360 10.288 1.00 0.00 O ATOM 669 CB ALA A 44 10.177 3.415 10.811 1.00 0.00 C ATOM 0 H ALA A 44 9.807 4.031 8.382 1.00 0.00 H new ATOM 0 HA ALA A 44 11.823 4.757 10.394 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.669 2.941 11.660 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.524 4.212 11.168 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.585 2.674 10.275 1.00 0.00 H new ATOM 675 N GLU A 45 12.454 2.741 8.106 1.00 0.00 N ATOM 676 CA GLU A 45 13.416 1.819 7.476 1.00 0.00 C ATOM 677 C GLU A 45 13.032 0.334 7.637 1.00 0.00 C ATOM 678 O GLU A 45 13.876 -0.545 7.458 1.00 0.00 O ATOM 679 CB GLU A 45 14.877 2.105 7.904 1.00 0.00 C ATOM 680 CG GLU A 45 15.403 3.490 7.488 1.00 0.00 C ATOM 681 CD GLU A 45 16.084 3.467 6.117 1.00 0.00 C ATOM 682 OE1 GLU A 45 15.484 3.005 5.118 1.00 0.00 O ATOM 683 OE2 GLU A 45 17.253 3.914 6.017 1.00 0.00 O ATOM 0 H GLU A 45 11.909 3.248 7.409 1.00 0.00 H new ATOM 0 HA GLU A 45 13.361 2.021 6.406 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.950 2.013 8.988 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.525 1.340 7.475 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.575 4.199 7.468 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.111 3.847 8.236 1.00 0.00 H new ATOM 690 N TYR A 46 11.764 0.014 7.923 1.00 0.00 N ATOM 691 CA TYR A 46 11.289 -1.374 8.022 1.00 0.00 C ATOM 692 C TYR A 46 11.247 -2.119 6.661 1.00 0.00 C ATOM 693 O TYR A 46 10.868 -3.293 6.651 1.00 0.00 O ATOM 694 CB TYR A 46 9.897 -1.398 8.692 1.00 0.00 C ATOM 695 CG TYR A 46 9.864 -1.447 10.207 1.00 0.00 C ATOM 696 CD1 TYR A 46 10.210 -2.629 10.887 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.400 -0.339 10.938 1.00 0.00 C ATOM 698 CE1 TYR A 46 10.131 -2.693 12.291 1.00 0.00 C ATOM 699 CE2 TYR A 46 9.318 -0.393 12.343 1.00 0.00 C ATOM 700 CZ TYR A 46 9.689 -1.573 13.032 1.00 0.00 C ATOM 701 OH TYR A 46 9.622 -1.645 14.394 1.00 0.00 O ATOM 0 H TYR A 46 11.037 0.709 8.093 1.00 0.00 H new ATOM 0 HA TYR A 46 12.014 -1.911 8.634 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.350 -0.512 8.370 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.353 -2.263 8.313 1.00 0.00 H new ATOM 0 HD1 TYR A 46 10.538 -3.493 10.328 1.00 0.00 H new ATOM 0 HD2 TYR A 46 9.104 0.560 10.418 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.409 -3.602 12.804 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.971 0.467 12.896 1.00 0.00 H new ATOM 0 HH TYR A 46 9.300 -0.791 14.751 1.00 0.00 H new ATOM 711 N PHE A 47 11.568 -1.469 5.531 1.00 0.00 N ATOM 712 CA PHE A 47 11.526 -1.978 4.155 1.00 0.00 C ATOM 713 C PHE A 47 12.846 -1.634 3.457 1.00 0.00 C ATOM 714 O PHE A 47 13.754 -1.048 4.060 1.00 0.00 O ATOM 715 CB PHE A 47 10.332 -1.401 3.355 1.00 0.00 C ATOM 716 CG PHE A 47 8.928 -1.848 3.728 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.678 -3.118 4.285 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.854 -0.951 3.545 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.377 -3.476 4.668 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.558 -1.300 3.959 1.00 0.00 C ATOM 721 CZ PHE A 47 6.319 -2.568 4.516 1.00 0.00 C ATOM 0 H PHE A 47 11.888 -0.501 5.560 1.00 0.00 H new ATOM 0 HA PHE A 47 11.390 -3.059 4.195 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.368 -0.315 3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.489 -1.643 2.304 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.490 -3.817 4.417 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.030 0.010 3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.189 -4.456 5.082 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.747 -0.595 3.850 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.322 -2.843 4.827 1.00 0.00 H new ATOM 731 N THR A 48 12.968 -2.017 2.188 1.00 0.00 N ATOM 732 CA THR A 48 14.177 -1.928 1.390 1.00 0.00 C ATOM 733 C THR A 48 14.060 -0.779 0.381 1.00 0.00 C ATOM 734 O THR A 48 12.957 -0.331 0.065 1.00 0.00 O ATOM 735 CB THR A 48 14.379 -3.294 0.706 1.00 0.00 C ATOM 736 OG1 THR A 48 13.289 -3.618 -0.140 1.00 0.00 O ATOM 737 CG2 THR A 48 14.497 -4.430 1.729 1.00 0.00 C ATOM 0 H THR A 48 12.186 -2.416 1.668 1.00 0.00 H new ATOM 0 HA THR A 48 15.047 -1.706 2.007 1.00 0.00 H new ATOM 0 HB THR A 48 15.300 -3.201 0.131 1.00 0.00 H new ATOM 0 HG1 THR A 48 13.448 -4.489 -0.560 1.00 0.00 H new ATOM 0 HG21 THR A 48 14.638 -5.376 1.207 1.00 0.00 H new ATOM 0 HG22 THR A 48 15.350 -4.245 2.382 1.00 0.00 H new ATOM 0 HG23 THR A 48 13.587 -4.478 2.326 1.00 0.00 H new ATOM 745 N LYS A 49 15.183 -0.351 -0.205 1.00 0.00 N ATOM 746 CA LYS A 49 15.249 0.734 -1.192 1.00 0.00 C ATOM 747 C LYS A 49 14.628 0.374 -2.553 1.00 0.00 C ATOM 748 O LYS A 49 14.836 1.090 -3.535 1.00 0.00 O ATOM 749 CB LYS A 49 16.700 1.239 -1.325 1.00 0.00 C ATOM 750 CG LYS A 49 17.207 1.905 -0.032 1.00 0.00 C ATOM 751 CD LYS A 49 18.229 1.092 0.764 1.00 0.00 C ATOM 752 CE LYS A 49 18.483 1.824 2.087 1.00 0.00 C ATOM 753 NZ LYS A 49 19.683 1.319 2.775 1.00 0.00 N ATOM 0 H LYS A 49 16.095 -0.760 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 49 14.629 1.547 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.351 0.403 -1.580 1.00 0.00 H new ATOM 0 HB3 LYS A 49 16.760 1.953 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 49 17.652 2.866 -0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 49 16.351 2.111 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 49 17.855 0.085 0.950 1.00 0.00 H new ATOM 0 HD3 LYS A 49 19.156 0.988 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 49 18.597 2.891 1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.616 1.708 2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 19.818 1.840 3.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 19.564 0.307 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 20.515 1.453 2.165 1.00 0.00 H new ATOM 767 N GLN A 50 13.968 -0.781 -2.674 1.00 0.00 N ATOM 768 CA GLN A 50 13.383 -1.318 -3.902 1.00 0.00 C ATOM 769 C GLN A 50 12.044 -2.009 -3.585 1.00 0.00 C ATOM 770 O GLN A 50 11.684 -2.986 -4.245 1.00 0.00 O ATOM 771 CB GLN A 50 14.394 -2.285 -4.559 1.00 0.00 C ATOM 772 CG GLN A 50 15.610 -1.573 -5.168 1.00 0.00 C ATOM 773 CD GLN A 50 16.678 -2.547 -5.649 1.00 0.00 C ATOM 774 OE1 GLN A 50 16.406 -3.603 -6.221 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.945 -2.224 -5.437 1.00 0.00 N ATOM 0 H GLN A 50 13.821 -1.398 -1.875 1.00 0.00 H new ATOM 0 HA GLN A 50 13.173 -0.514 -4.607 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.738 -3.002 -3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.887 -2.854 -5.338 1.00 0.00 H new ATOM 0 HG2 GLN A 50 15.283 -0.955 -6.005 1.00 0.00 H new ATOM 0 HG3 GLN A 50 16.043 -0.902 -4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 50 18.176 -1.351 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN A 50 18.689 -2.849 -5.747 1.00 0.00 H new ATOM 784 N PHE A 51 11.327 -1.584 -2.540 1.00 0.00 N ATOM 785 CA PHE A 51 10.172 -2.305 -2.028 1.00 0.00 C ATOM 786 C PHE A 51 8.930 -2.035 -2.882 1.00 0.00 C ATOM 787 O PHE A 51 8.705 -0.902 -3.322 1.00 0.00 O ATOM 788 CB PHE A 51 9.934 -1.858 -0.587 1.00 0.00 C ATOM 789 CG PHE A 51 8.963 -2.739 0.153 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.410 -3.925 0.763 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.614 -2.362 0.239 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.500 -4.720 1.477 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.710 -3.147 0.966 1.00 0.00 C ATOM 794 CZ PHE A 51 7.163 -4.313 1.595 1.00 0.00 C ATOM 0 H PHE A 51 11.537 -0.727 -2.028 1.00 0.00 H new ATOM 0 HA PHE A 51 10.364 -3.377 -2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.885 -1.848 -0.054 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.559 -0.835 -0.588 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.445 -4.222 0.683 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.272 -1.465 -0.256 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.828 -5.642 1.934 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.673 -2.855 1.041 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.474 -4.906 2.178 1.00 0.00 H new ATOM 804 N ARG A 52 8.075 -3.046 -3.071 1.00 0.00 N ATOM 805 CA ARG A 52 6.812 -2.927 -3.788 1.00 0.00 C ATOM 806 C ARG A 52 5.621 -3.394 -2.964 1.00 0.00 C ATOM 807 O ARG A 52 5.792 -4.105 -1.974 1.00 0.00 O ATOM 808 CB ARG A 52 6.875 -3.733 -5.088 1.00 0.00 C ATOM 809 CG ARG A 52 7.725 -3.069 -6.164 1.00 0.00 C ATOM 810 CD ARG A 52 9.183 -3.503 -6.203 1.00 0.00 C ATOM 811 NE ARG A 52 9.699 -3.383 -7.568 1.00 0.00 N ATOM 812 CZ ARG A 52 10.968 -3.460 -7.961 1.00 0.00 C ATOM 813 NH1 ARG A 52 11.954 -3.612 -7.086 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.254 -3.391 -9.251 1.00 0.00 N ATOM 0 H ARG A 52 8.251 -3.988 -2.720 1.00 0.00 H new ATOM 0 HA ARG A 52 6.667 -1.868 -4.001 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.278 -4.723 -4.875 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.864 -3.876 -5.469 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.276 -3.274 -7.136 1.00 0.00 H new ATOM 0 HG3 ARG A 52 7.688 -1.990 -6.017 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.774 -2.887 -5.525 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.275 -4.533 -5.859 1.00 0.00 H new ATOM 0 HE ARG A 52 9.008 -3.222 -8.300 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.746 -3.672 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 52 12.919 -3.669 -7.410 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.505 -3.280 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.224 -3.449 -9.562 1.00 0.00 H new ATOM 828 N VAL A 53 4.424 -3.030 -3.424 1.00 0.00 N ATOM 829 CA VAL A 53 3.132 -3.439 -2.887 1.00 0.00 C ATOM 830 C VAL A 53 2.186 -3.740 -4.052 1.00 0.00 C ATOM 831 O VAL A 53 2.367 -3.214 -5.157 1.00 0.00 O ATOM 832 CB VAL A 53 2.563 -2.335 -1.969 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.363 -2.249 -0.662 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.523 -0.937 -2.617 1.00 0.00 C ATOM 0 H VAL A 53 4.328 -2.407 -4.226 1.00 0.00 H new ATOM 0 HA VAL A 53 3.245 -4.340 -2.284 1.00 0.00 H new ATOM 0 HB VAL A 53 1.532 -2.631 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.945 -1.465 -0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.309 -3.204 -0.139 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.404 -2.017 -0.887 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.111 -0.219 -1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.533 -0.635 -2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.897 -0.967 -3.509 1.00 0.00 H new ATOM 844 N TRP A 54 1.154 -4.548 -3.814 1.00 0.00 N ATOM 845 CA TRP A 54 0.080 -4.780 -4.773 1.00 0.00 C ATOM 846 C TRP A 54 -1.254 -4.779 -4.034 1.00 0.00 C ATOM 847 O TRP A 54 -1.303 -4.934 -2.814 1.00 0.00 O ATOM 848 CB TRP A 54 0.331 -6.078 -5.562 1.00 0.00 C ATOM 849 CG TRP A 54 0.271 -7.356 -4.781 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.790 -8.190 -4.736 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.297 -7.975 -3.948 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.506 -9.268 -3.924 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.762 -9.174 -3.392 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.634 -7.658 -3.621 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.506 -9.985 -2.524 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.405 -8.501 -2.797 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.835 -9.657 -2.239 1.00 0.00 C ATOM 0 H TRP A 54 1.041 -5.064 -2.941 1.00 0.00 H new ATOM 0 HA TRP A 54 0.051 -3.979 -5.511 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.401 -6.135 -6.367 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.313 -6.009 -6.029 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.723 -8.036 -5.258 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.151 -10.036 -3.741 1.00 0.00 H new ATOM 0 HE3 TRP A 54 3.074 -6.752 -4.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.055 -10.859 -2.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.437 -8.258 -2.594 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.422 -10.291 -1.591 1.00 0.00 H new ATOM 868 N MET A 55 -2.336 -4.564 -4.766 1.00 0.00 N ATOM 869 CA MET A 55 -3.687 -4.485 -4.250 1.00 0.00 C ATOM 870 C MET A 55 -4.159 -5.837 -3.754 1.00 0.00 C ATOM 871 O MET A 55 -3.712 -6.887 -4.222 1.00 0.00 O ATOM 872 CB MET A 55 -4.609 -3.981 -5.370 1.00 0.00 C ATOM 873 CG MET A 55 -4.658 -2.455 -5.425 1.00 0.00 C ATOM 874 SD MET A 55 -5.820 -1.836 -6.669 1.00 0.00 S ATOM 875 CE MET A 55 -5.034 -0.248 -7.027 1.00 0.00 C ATOM 0 H MET A 55 -2.291 -4.435 -5.777 1.00 0.00 H new ATOM 0 HA MET A 55 -3.710 -3.796 -3.406 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.261 -4.368 -6.328 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.615 -4.371 -5.215 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.941 -2.069 -4.446 1.00 0.00 H new ATOM 0 HG3 MET A 55 -3.661 -2.071 -5.642 1.00 0.00 H new ATOM 0 HE1 MET A 55 -5.614 0.283 -7.781 1.00 0.00 H new ATOM 0 HE2 MET A 55 -4.989 0.349 -6.116 1.00 0.00 H new ATOM 0 HE3 MET A 55 -4.024 -0.418 -7.400 1.00 0.00 H new ATOM 885 N THR A 56 -5.128 -5.798 -2.847 1.00 0.00 N ATOM 886 CA THR A 56 -5.862 -6.953 -2.380 1.00 0.00 C ATOM 887 C THR A 56 -6.459 -7.704 -3.571 1.00 0.00 C ATOM 888 O THR A 56 -7.455 -7.268 -4.155 1.00 0.00 O ATOM 889 CB THR A 56 -6.921 -6.503 -1.369 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.621 -5.362 -1.827 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.294 -6.163 -0.023 1.00 0.00 C ATOM 0 H THR A 56 -5.429 -4.929 -2.406 1.00 0.00 H new ATOM 0 HA THR A 56 -5.197 -7.649 -1.869 1.00 0.00 H new ATOM 0 HB THR A 56 -7.612 -7.339 -1.255 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.879 -5.491 -2.764 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.072 -5.847 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.787 -7.042 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.573 -5.356 -0.151 1.00 0.00 H new ATOM 899 N GLY A 57 -5.828 -8.814 -3.951 1.00 0.00 N ATOM 900 CA GLY A 57 -6.298 -9.703 -4.994 1.00 0.00 C ATOM 901 C GLY A 57 -5.617 -9.503 -6.348 1.00 0.00 C ATOM 902 O GLY A 57 -5.873 -10.320 -7.236 1.00 0.00 O ATOM 0 H GLY A 57 -4.953 -9.121 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.145 -10.733 -4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.372 -9.563 -5.117 1.00 0.00 H new ATOM 906 N GLU A 58 -4.757 -8.497 -6.526 1.00 0.00 N ATOM 907 CA GLU A 58 -3.941 -8.395 -7.736 1.00 0.00 C ATOM 908 C GLU A 58 -2.840 -9.461 -7.720 1.00 0.00 C ATOM 909 O GLU A 58 -2.585 -10.108 -6.696 1.00 0.00 O ATOM 910 CB GLU A 58 -3.337 -6.987 -7.887 1.00 0.00 C ATOM 911 CG GLU A 58 -4.278 -6.020 -8.627 1.00 0.00 C ATOM 912 CD GLU A 58 -3.493 -4.978 -9.437 1.00 0.00 C ATOM 913 OE1 GLU A 58 -2.679 -5.361 -10.309 1.00 0.00 O ATOM 914 OE2 GLU A 58 -3.637 -3.761 -9.189 1.00 0.00 O ATOM 0 H GLU A 58 -4.609 -7.746 -5.852 1.00 0.00 H new ATOM 0 HA GLU A 58 -4.585 -8.569 -8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.110 -6.584 -6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.393 -7.056 -8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.930 -6.584 -9.294 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.920 -5.513 -7.907 1.00 0.00 H new ATOM 921 N SER A 59 -2.173 -9.650 -8.860 1.00 0.00 N ATOM 922 CA SER A 59 -1.005 -10.493 -8.970 1.00 0.00 C ATOM 923 C SER A 59 0.225 -9.731 -8.487 1.00 0.00 C ATOM 924 O SER A 59 0.446 -8.573 -8.842 1.00 0.00 O ATOM 925 CB SER A 59 -0.824 -10.983 -10.412 1.00 0.00 C ATOM 926 OG SER A 59 -1.656 -10.355 -11.377 1.00 0.00 O ATOM 0 H SER A 59 -2.442 -9.210 -9.740 1.00 0.00 H new ATOM 0 HA SER A 59 -1.138 -11.372 -8.340 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.216 -10.833 -10.701 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.011 -12.057 -10.439 1.00 0.00 H new ATOM 0 HG SER A 59 -1.469 -10.729 -12.263 1.00 0.00 H new ATOM 932 N MET A 60 1.079 -10.426 -7.742 1.00 0.00 N ATOM 933 CA MET A 60 2.315 -9.897 -7.180 1.00 0.00 C ATOM 934 C MET A 60 3.285 -9.356 -8.234 1.00 0.00 C ATOM 935 O MET A 60 4.142 -8.517 -7.957 1.00 0.00 O ATOM 936 CB MET A 60 2.976 -11.054 -6.439 1.00 0.00 C ATOM 937 CG MET A 60 4.067 -10.536 -5.517 1.00 0.00 C ATOM 938 SD MET A 60 4.920 -11.799 -4.543 1.00 0.00 S ATOM 939 CE MET A 60 3.496 -12.717 -3.899 1.00 0.00 C ATOM 0 H MET A 60 0.923 -11.406 -7.506 1.00 0.00 H new ATOM 0 HA MET A 60 2.075 -9.053 -6.534 1.00 0.00 H new ATOM 0 HB2 MET A 60 2.229 -11.598 -5.860 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.400 -11.758 -7.155 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.805 -10.004 -6.117 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.628 -9.809 -4.834 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.673 -12.977 -2.855 1.00 0.00 H new ATOM 0 HE2 MET A 60 2.601 -12.099 -3.972 1.00 0.00 H new ATOM 0 HE3 MET A 60 3.357 -13.628 -4.481 1.00 0.00 H new ATOM 949 N GLU A 61 3.196 -9.875 -9.449 1.00 0.00 N ATOM 950 CA GLU A 61 4.042 -9.452 -10.555 1.00 0.00 C ATOM 951 C GLU A 61 3.674 -8.066 -11.087 1.00 0.00 C ATOM 952 O GLU A 61 4.534 -7.433 -11.703 1.00 0.00 O ATOM 953 CB GLU A 61 4.039 -10.533 -11.639 1.00 0.00 C ATOM 954 CG GLU A 61 4.914 -11.688 -11.129 1.00 0.00 C ATOM 955 CD GLU A 61 5.330 -12.675 -12.213 1.00 0.00 C ATOM 956 OE1 GLU A 61 5.977 -12.234 -13.196 1.00 0.00 O ATOM 957 OE2 GLU A 61 5.144 -13.892 -12.001 1.00 0.00 O ATOM 0 H GLU A 61 2.530 -10.607 -9.697 1.00 0.00 H new ATOM 0 HA GLU A 61 5.062 -9.340 -10.189 1.00 0.00 H new ATOM 0 HB2 GLU A 61 3.024 -10.877 -11.837 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.430 -10.139 -12.577 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.810 -11.275 -10.665 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.371 -12.225 -10.351 1.00 0.00 H new ATOM 964 N SER A 62 2.475 -7.568 -10.774 1.00 0.00 N ATOM 965 CA SER A 62 2.006 -6.220 -11.061 1.00 0.00 C ATOM 966 C SER A 62 2.211 -5.279 -9.854 1.00 0.00 C ATOM 967 O SER A 62 1.556 -4.238 -9.763 1.00 0.00 O ATOM 968 CB SER A 62 0.522 -6.298 -11.450 1.00 0.00 C ATOM 969 OG SER A 62 0.258 -7.334 -12.388 1.00 0.00 O ATOM 0 H SER A 62 1.773 -8.127 -10.289 1.00 0.00 H new ATOM 0 HA SER A 62 2.586 -5.803 -11.884 1.00 0.00 H new ATOM 0 HB2 SER A 62 -0.077 -6.462 -10.554 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.210 -5.343 -11.871 1.00 0.00 H new ATOM 0 HG SER A 62 -0.698 -7.345 -12.603 1.00 0.00 H new ATOM 975 N ALA A 63 3.033 -5.663 -8.867 1.00 0.00 N ATOM 976 CA ALA A 63 3.337 -4.836 -7.706 1.00 0.00 C ATOM 977 C ALA A 63 4.113 -3.578 -8.127 1.00 0.00 C ATOM 978 O ALA A 63 5.118 -3.682 -8.831 1.00 0.00 O ATOM 979 CB ALA A 63 4.104 -5.662 -6.665 1.00 0.00 C ATOM 0 H ALA A 63 3.507 -6.566 -8.859 1.00 0.00 H new ATOM 0 HA ALA A 63 2.407 -4.500 -7.248 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.328 -5.039 -5.799 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.495 -6.510 -6.353 1.00 0.00 H new ATOM 0 HB3 ALA A 63 5.034 -6.025 -7.102 1.00 0.00 H new ATOM 985 N VAL A 64 3.688 -2.401 -7.661 1.00 0.00 N ATOM 986 CA VAL A 64 4.311 -1.117 -7.977 1.00 0.00 C ATOM 987 C VAL A 64 5.276 -0.730 -6.860 1.00 0.00 C ATOM 988 O VAL A 64 5.155 -1.222 -5.733 1.00 0.00 O ATOM 989 CB VAL A 64 3.257 -0.011 -8.188 1.00 0.00 C ATOM 990 CG1 VAL A 64 2.433 -0.253 -9.461 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.351 0.176 -6.961 1.00 0.00 C ATOM 0 H VAL A 64 2.883 -2.314 -7.040 1.00 0.00 H new ATOM 0 HA VAL A 64 4.861 -1.223 -8.912 1.00 0.00 H new ATOM 0 HB VAL A 64 3.805 0.922 -8.320 1.00 0.00 H new ATOM 0 HG11 VAL A 64 1.700 0.546 -9.578 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.096 -0.267 -10.326 1.00 0.00 H new ATOM 0 HG13 VAL A 64 1.917 -1.210 -9.384 1.00 0.00 H new ATOM 0 HG21 VAL A 64 1.627 0.966 -7.161 1.00 0.00 H new ATOM 0 HG22 VAL A 64 1.824 -0.755 -6.752 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.958 0.450 -6.099 1.00 0.00 H new ATOM 1001 N LEU A 65 6.208 0.183 -7.146 1.00 0.00 N ATOM 1002 CA LEU A 65 7.121 0.758 -6.178 1.00 0.00 C ATOM 1003 C LEU A 65 6.304 1.445 -5.112 1.00 0.00 C ATOM 1004 O LEU A 65 5.581 2.405 -5.388 1.00 0.00 O ATOM 1005 CB LEU A 65 8.070 1.758 -6.844 1.00 0.00 C ATOM 1006 CG LEU A 65 9.228 1.127 -7.630 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.009 2.276 -8.274 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.163 0.296 -6.738 1.00 0.00 C ATOM 0 H LEU A 65 6.345 0.548 -8.089 1.00 0.00 H new ATOM 0 HA LEU A 65 7.732 -0.031 -5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 65 7.493 2.389 -7.520 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.485 2.410 -6.075 1.00 0.00 H new ATOM 0 HG LEU A 65 8.825 0.440 -8.374 1.00 0.00 H new ATOM 0 HD11 LEU A 65 10.845 1.872 -8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.351 2.835 -8.939 1.00 0.00 H new ATOM 0 HD13 LEU A 65 10.388 2.939 -7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 65 10.964 -0.127 -7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.592 0.935 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 65 9.598 -0.510 -6.270 1.00 0.00 H new ATOM 1020 N LEU A 66 6.483 0.983 -3.877 1.00 0.00 N ATOM 1021 CA LEU A 66 5.920 1.660 -2.720 1.00 0.00 C ATOM 1022 C LEU A 66 6.334 3.135 -2.711 1.00 0.00 C ATOM 1023 O LEU A 66 5.533 3.983 -2.332 1.00 0.00 O ATOM 1024 CB LEU A 66 6.337 0.943 -1.423 1.00 0.00 C ATOM 1025 CG LEU A 66 5.756 1.605 -0.151 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.228 1.762 -0.183 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.111 0.779 1.086 1.00 0.00 C ATOM 0 H LEU A 66 7.015 0.141 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 66 4.832 1.623 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.009 -0.096 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.425 0.931 -1.355 1.00 0.00 H new ATOM 0 HG LEU A 66 6.200 2.600 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.891 2.233 0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.944 2.384 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.763 0.781 -0.280 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.696 1.256 1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.696 -0.224 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.195 0.715 1.182 1.00 0.00 H new ATOM 1039 N THR A 67 7.534 3.465 -3.185 1.00 0.00 N ATOM 1040 CA THR A 67 8.017 4.838 -3.196 1.00 0.00 C ATOM 1041 C THR A 67 7.251 5.707 -4.202 1.00 0.00 C ATOM 1042 O THR A 67 7.027 6.894 -3.952 1.00 0.00 O ATOM 1043 CB THR A 67 9.535 4.850 -3.453 1.00 0.00 C ATOM 1044 OG1 THR A 67 9.930 3.752 -4.264 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.272 4.788 -2.113 1.00 0.00 C ATOM 0 H THR A 67 8.194 2.789 -3.570 1.00 0.00 H new ATOM 0 HA THR A 67 7.831 5.281 -2.218 1.00 0.00 H new ATOM 0 HB THR A 67 9.789 5.769 -3.981 1.00 0.00 H new ATOM 0 HG1 THR A 67 10.898 3.786 -4.412 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.348 4.796 -2.289 1.00 0.00 H new ATOM 0 HG22 THR A 67 9.997 5.651 -1.506 1.00 0.00 H new ATOM 0 HG23 THR A 67 9.997 3.873 -1.589 1.00 0.00 H new ATOM 1053 N ASP A 68 6.799 5.135 -5.320 1.00 0.00 N ATOM 1054 CA ASP A 68 6.014 5.851 -6.326 1.00 0.00 C ATOM 1055 C ASP A 68 4.658 6.219 -5.732 1.00 0.00 C ATOM 1056 O ASP A 68 4.229 7.372 -5.765 1.00 0.00 O ATOM 1057 CB ASP A 68 5.832 4.978 -7.574 1.00 0.00 C ATOM 1058 CG ASP A 68 5.631 5.839 -8.810 1.00 0.00 C ATOM 1059 OD1 ASP A 68 4.510 6.340 -9.031 1.00 0.00 O ATOM 1060 OD2 ASP A 68 6.614 6.020 -9.567 1.00 0.00 O ATOM 0 H ASP A 68 6.969 4.157 -5.553 1.00 0.00 H new ATOM 0 HA ASP A 68 6.538 6.761 -6.619 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.706 4.340 -7.708 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.974 4.319 -7.441 1.00 0.00 H new ATOM 1065 N VAL A 69 4.027 5.234 -5.091 1.00 0.00 N ATOM 1066 CA VAL A 69 2.764 5.371 -4.385 1.00 0.00 C ATOM 1067 C VAL A 69 2.895 6.383 -3.234 1.00 0.00 C ATOM 1068 O VAL A 69 1.994 7.197 -3.031 1.00 0.00 O ATOM 1069 CB VAL A 69 2.316 3.969 -3.925 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.007 4.018 -3.144 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.095 3.025 -5.116 1.00 0.00 C ATOM 0 H VAL A 69 4.400 4.286 -5.051 1.00 0.00 H new ATOM 0 HA VAL A 69 1.990 5.774 -5.039 1.00 0.00 H new ATOM 0 HB VAL A 69 3.121 3.600 -3.290 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.727 3.010 -2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.134 4.643 -2.260 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.223 4.437 -3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 69 1.780 2.047 -4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 69 1.323 3.435 -5.767 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.025 2.922 -5.676 1.00 0.00 H new ATOM 1081 N LEU A 70 4.013 6.385 -2.501 1.00 0.00 N ATOM 1082 CA LEU A 70 4.298 7.339 -1.426 1.00 0.00 C ATOM 1083 C LEU A 70 4.295 8.783 -1.924 1.00 0.00 C ATOM 1084 O LEU A 70 3.824 9.664 -1.204 1.00 0.00 O ATOM 1085 CB LEU A 70 5.628 7.000 -0.746 1.00 0.00 C ATOM 1086 CG LEU A 70 5.502 6.388 0.652 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.456 5.284 0.732 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.857 5.812 1.027 1.00 0.00 C ATOM 0 H LEU A 70 4.762 5.707 -2.643 1.00 0.00 H new ATOM 0 HA LEU A 70 3.497 7.252 -0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.178 6.306 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 70 6.225 7.909 -0.676 1.00 0.00 H new ATOM 0 HG LEU A 70 5.182 7.174 1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.417 4.893 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.480 5.687 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.721 4.481 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.801 5.367 2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 70 7.141 5.048 0.303 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.603 6.607 1.027 1.00 0.00 H new ATOM 1100 N ARG A 71 4.805 9.043 -3.132 1.00 0.00 N ATOM 1101 CA ARG A 71 4.631 10.334 -3.785 1.00 0.00 C ATOM 1102 C ARG A 71 3.150 10.530 -4.088 1.00 0.00 C ATOM 1103 O ARG A 71 2.572 11.516 -3.639 1.00 0.00 O ATOM 1104 CB ARG A 71 5.546 10.425 -5.023 1.00 0.00 C ATOM 1105 CG ARG A 71 5.105 11.463 -6.067 1.00 0.00 C ATOM 1106 CD ARG A 71 6.294 11.961 -6.895 1.00 0.00 C ATOM 1107 NE ARG A 71 6.976 13.065 -6.208 1.00 0.00 N ATOM 1108 CZ ARG A 71 8.240 13.476 -6.347 1.00 0.00 C ATOM 1109 NH1 ARG A 71 9.122 12.781 -7.062 1.00 0.00 N ATOM 1110 NH2 ARG A 71 8.593 14.596 -5.722 1.00 0.00 N ATOM 0 H ARG A 71 5.344 8.369 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 71 4.935 11.154 -3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.557 10.666 -4.695 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.590 9.446 -5.499 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.358 11.023 -6.728 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.630 12.306 -5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.994 11.143 -7.064 1.00 0.00 H new ATOM 0 HD3 ARG A 71 5.949 12.293 -7.874 1.00 0.00 H new ATOM 0 HE ARG A 71 6.411 13.586 -5.537 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.839 11.914 -7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.081 13.115 -7.153 1.00 0.00 H new ATOM 0 HH21 ARG A 71 7.909 15.106 -5.163 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.548 14.945 -5.802 1.00 0.00 H new ATOM 1124 N LEU A 72 2.554 9.622 -4.861 1.00 0.00 N ATOM 1125 CA LEU A 72 1.241 9.823 -5.469 1.00 0.00 C ATOM 1126 C LEU A 72 0.152 10.104 -4.438 1.00 0.00 C ATOM 1127 O LEU A 72 -0.602 11.065 -4.607 1.00 0.00 O ATOM 1128 CB LEU A 72 0.862 8.619 -6.345 1.00 0.00 C ATOM 1129 CG LEU A 72 1.664 8.569 -7.655 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.503 7.199 -8.310 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.228 9.666 -8.631 1.00 0.00 C ATOM 0 H LEU A 72 2.973 8.719 -5.084 1.00 0.00 H new ATOM 0 HA LEU A 72 1.315 10.711 -6.097 1.00 0.00 H new ATOM 0 HB2 LEU A 72 1.030 7.699 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.202 8.662 -6.576 1.00 0.00 H new ATOM 0 HG LEU A 72 2.712 8.740 -7.409 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.074 7.170 -9.238 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.870 6.427 -7.634 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.450 7.021 -8.526 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.819 9.596 -9.544 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.172 9.541 -8.871 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.382 10.643 -8.173 1.00 0.00 H new ATOM 1143 N SER A 73 0.070 9.300 -3.378 1.00 0.00 N ATOM 1144 CA SER A 73 -0.889 9.434 -2.307 1.00 0.00 C ATOM 1145 C SER A 73 -0.479 10.521 -1.317 1.00 0.00 C ATOM 1146 O SER A 73 -0.349 10.292 -0.109 1.00 0.00 O ATOM 1147 CB SER A 73 -1.046 8.055 -1.670 1.00 0.00 C ATOM 1148 OG SER A 73 -1.752 7.202 -2.552 1.00 0.00 O ATOM 0 H SER A 73 0.700 8.509 -3.247 1.00 0.00 H new ATOM 0 HA SER A 73 -1.857 9.765 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.066 7.633 -1.446 1.00 0.00 H new ATOM 0 HB3 SER A 73 -1.580 8.139 -0.724 1.00 0.00 H new ATOM 0 HG SER A 73 -2.258 6.542 -2.034 1.00 0.00 H new