USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 38 CYS SG : rot -147:sc= -0.355 USER MOD Set 1.2: A 42 CYS SG : rot 65:sc= 1.3 USER MOD Set 1.3: A 69 CYS SG : rot 160:sc= -0.31 USER MOD Set 1.4: A 72 CYS SG : rot -150:sc= -0.237 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -1.54 K(o=-1.5,f=-3.9!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.61 K(o=-1.6,f=-0.6) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 90:sc= -1.16 USER MOD Single : A 46 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-3.3!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -153:sc= 0.0208 USER MOD Single : A 57 ASN : amide:sc= -3.99! C(o=-4!,f=-8.1!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 156:sc= -0.237 (180deg=-0.963) USER MOD Single : A 73 GLN : amide:sc= -0.665 X(o=-0.66,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -4.677 -5.079 15.173 1.00 0.00 N ATOM 132 CA ASP A 9 -4.972 -5.330 13.755 1.00 0.00 C ATOM 133 C ASP A 9 -6.472 -5.130 13.449 1.00 0.00 C ATOM 134 O ASP A 9 -6.854 -4.971 12.288 1.00 0.00 O ATOM 135 CB ASP A 9 -4.508 -6.751 13.374 1.00 0.00 C ATOM 136 CG ASP A 9 -5.425 -7.850 13.926 1.00 0.00 C ATOM 137 OD1 ASP A 9 -5.588 -7.892 15.165 1.00 0.00 O ATOM 138 OD2 ASP A 9 -5.952 -8.630 13.101 1.00 0.00 O ATOM 0 HA ASP A 9 -4.425 -4.607 13.150 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.464 -6.834 12.288 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.496 -6.909 13.747 1.00 0.00 H new ATOM 143 N ASP A 10 -7.318 -5.118 14.496 1.00 0.00 N ATOM 144 CA ASP A 10 -8.718 -4.668 14.458 1.00 0.00 C ATOM 145 C ASP A 10 -8.847 -3.308 13.743 1.00 0.00 C ATOM 146 O ASP A 10 -9.234 -3.224 12.572 1.00 0.00 O ATOM 147 CB ASP A 10 -9.270 -4.607 15.901 1.00 0.00 C ATOM 148 CG ASP A 10 -9.575 -5.986 16.496 1.00 0.00 C ATOM 149 OD1 ASP A 10 -9.584 -6.960 15.711 1.00 0.00 O ATOM 150 OD2 ASP A 10 -9.786 -6.049 17.728 1.00 0.00 O ATOM 0 H ASP A 10 -7.033 -5.433 15.423 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.310 -5.381 13.884 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.547 -4.097 16.537 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.180 -4.007 15.909 1.00 0.00 H new ATOM 155 N GLN A 11 -8.513 -2.210 14.457 1.00 0.00 N ATOM 156 CA GLN A 11 -8.753 -0.830 14.011 1.00 0.00 C ATOM 157 C GLN A 11 -7.753 -0.435 12.905 1.00 0.00 C ATOM 158 O GLN A 11 -8.017 0.483 12.128 1.00 0.00 O ATOM 159 CB GLN A 11 -8.651 0.118 15.225 1.00 0.00 C ATOM 160 CG GLN A 11 -9.759 1.186 15.271 1.00 0.00 C ATOM 161 CD GLN A 11 -10.043 1.755 16.669 1.00 0.00 C ATOM 162 OE1 GLN A 11 -9.791 2.934 16.912 1.00 0.00 O ATOM 163 NE2 GLN A 11 -10.561 0.943 17.596 1.00 0.00 N ATOM 0 H GLN A 11 -8.063 -2.264 15.371 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.754 -0.752 13.586 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.690 -0.473 16.140 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.681 0.614 15.207 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.482 2.006 14.609 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.678 0.754 14.876 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.760 -0.031 17.367 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.757 1.297 18.532 1.00 0.00 H new ATOM 172 N ARG A 12 -6.612 -1.149 12.817 1.00 0.00 N ATOM 173 CA ARG A 12 -5.749 -1.214 11.627 1.00 0.00 C ATOM 174 C ARG A 12 -6.618 -1.338 10.350 1.00 0.00 C ATOM 175 O ARG A 12 -6.596 -0.512 9.441 1.00 0.00 O ATOM 176 CB ARG A 12 -4.800 -2.422 11.740 1.00 0.00 C ATOM 177 CG ARG A 12 -3.545 -2.167 12.586 1.00 0.00 C ATOM 178 CD ARG A 12 -2.627 -1.109 11.964 1.00 0.00 C ATOM 179 NE ARG A 12 -1.775 -0.486 12.991 1.00 0.00 N ATOM 180 CZ ARG A 12 -0.625 -0.991 13.472 1.00 0.00 C ATOM 181 NH1 ARG A 12 -0.164 -2.186 13.069 1.00 0.00 N ATOM 182 NH2 ARG A 12 0.076 -0.288 14.374 1.00 0.00 N ATOM 0 H ARG A 12 -6.259 -1.709 13.593 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.157 -0.301 11.562 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.349 -3.260 12.170 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.493 -2.722 10.738 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.842 -1.845 13.584 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.993 -3.100 12.703 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.003 -1.568 11.197 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.228 -0.345 11.471 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.085 0.408 13.371 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.689 -2.731 12.384 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.711 -2.549 13.447 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.264 0.621 14.689 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.949 -0.662 14.745 1.00 0.00 H new ATOM 196 N TRP A 13 -7.436 -2.430 10.336 1.00 0.00 N ATOM 197 CA TRP A 13 -8.397 -2.703 9.261 1.00 0.00 C ATOM 198 C TRP A 13 -9.595 -1.732 9.306 1.00 0.00 C ATOM 199 O TRP A 13 -10.283 -1.571 8.293 1.00 0.00 O ATOM 200 CB TRP A 13 -8.885 -4.171 9.303 1.00 0.00 C ATOM 201 CG TRP A 13 -9.459 -4.647 7.993 1.00 0.00 C ATOM 202 CD1 TRP A 13 -10.738 -5.021 7.761 1.00 0.00 C ATOM 203 CD2 TRP A 13 -8.783 -4.719 6.698 1.00 0.00 C ATOM 204 NE1 TRP A 13 -10.916 -5.297 6.422 1.00 0.00 N ATOM 205 CE2 TRP A 13 -9.744 -5.121 5.714 1.00 0.00 C ATOM 206 CE3 TRP A 13 -7.458 -4.492 6.251 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -9.414 -5.244 4.353 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -7.097 -4.698 4.898 1.00 0.00 C ATOM 209 CH2 TRP A 13 -8.072 -5.077 3.952 1.00 0.00 C ATOM 0 H TRP A 13 -7.437 -3.135 11.073 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.874 -2.544 8.318 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.052 -4.816 9.582 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.641 -4.273 10.081 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.508 -5.093 8.515 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -11.800 -5.593 6.008 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.711 -4.156 6.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -10.179 -5.464 3.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -6.071 -4.564 4.589 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -7.791 -5.239 2.922 1.00 0.00 H new ATOM 220 N GLN A 14 -9.847 -1.067 10.458 1.00 0.00 N ATOM 221 CA GLN A 14 -10.842 0.020 10.560 1.00 0.00 C ATOM 222 C GLN A 14 -10.406 1.233 9.711 1.00 0.00 C ATOM 223 O GLN A 14 -11.164 1.690 8.851 1.00 0.00 O ATOM 224 CB GLN A 14 -11.055 0.408 12.039 1.00 0.00 C ATOM 225 CG GLN A 14 -12.528 0.690 12.398 1.00 0.00 C ATOM 226 CD GLN A 14 -12.740 1.619 13.603 1.00 0.00 C ATOM 227 OE1 GLN A 14 -11.909 2.489 13.856 1.00 0.00 O ATOM 228 NE2 GLN A 14 -13.837 1.462 14.352 1.00 0.00 N ATOM 0 H GLN A 14 -9.368 -1.269 11.336 1.00 0.00 H new ATOM 0 HA GLN A 14 -11.795 -0.331 10.165 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -10.683 -0.396 12.674 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.459 1.293 12.263 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -13.019 1.129 11.530 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -13.025 -0.259 12.599 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -14.512 0.733 14.122 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -13.999 2.072 15.154 1.00 0.00 H new ATOM 237 N SER A 15 -9.195 1.770 9.960 1.00 0.00 N ATOM 238 CA SER A 15 -8.579 2.852 9.167 1.00 0.00 C ATOM 239 C SER A 15 -8.408 2.472 7.674 1.00 0.00 C ATOM 240 O SER A 15 -8.456 3.335 6.797 1.00 0.00 O ATOM 241 CB SER A 15 -7.233 3.262 9.792 1.00 0.00 C ATOM 242 OG SER A 15 -6.851 4.568 9.405 1.00 0.00 O ATOM 0 H SER A 15 -8.607 1.458 10.733 1.00 0.00 H new ATOM 0 HA SER A 15 -9.258 3.704 9.191 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.306 3.211 10.878 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.461 2.553 9.491 1.00 0.00 H new ATOM 0 HG SER A 15 -5.993 4.795 9.821 1.00 0.00 H new ATOM 248 N VAL A 16 -8.228 1.160 7.413 1.00 0.00 N ATOM 249 CA VAL A 16 -7.960 0.564 6.098 1.00 0.00 C ATOM 250 C VAL A 16 -9.284 0.201 5.390 1.00 0.00 C ATOM 251 O VAL A 16 -9.333 0.165 4.156 1.00 0.00 O ATOM 252 CB VAL A 16 -7.046 -0.681 6.252 1.00 0.00 C ATOM 253 CG1 VAL A 16 -7.286 -1.719 5.140 1.00 0.00 C ATOM 254 CG2 VAL A 16 -5.550 -0.315 6.238 1.00 0.00 C ATOM 0 H VAL A 16 -8.269 0.459 8.152 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.439 1.294 5.478 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.310 -1.107 7.220 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.624 -2.572 5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.323 -2.054 5.173 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.081 -1.267 4.170 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.953 -1.220 6.349 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.303 0.169 5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.334 0.365 7.062 1.00 0.00 H new ATOM 264 N LEU A 17 -10.352 -0.087 6.159 1.00 0.00 N ATOM 265 CA LEU A 17 -11.734 -0.230 5.678 1.00 0.00 C ATOM 266 C LEU A 17 -12.353 1.157 5.383 1.00 0.00 C ATOM 267 O LEU A 17 -13.014 1.348 4.363 1.00 0.00 O ATOM 268 CB LEU A 17 -12.593 -0.964 6.729 1.00 0.00 C ATOM 269 CG LEU A 17 -12.542 -2.506 6.665 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.472 -3.088 7.741 1.00 0.00 C ATOM 271 CD2 LEU A 17 -12.968 -3.043 5.290 1.00 0.00 C ATOM 0 H LEU A 17 -10.270 -0.231 7.166 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.715 -0.813 4.757 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.272 -0.647 7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.629 -0.646 6.613 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.510 -2.811 6.838 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.439 -4.177 7.700 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.145 -2.752 8.725 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.492 -2.748 7.562 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.916 -4.132 5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -13.990 -2.729 5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.301 -2.650 4.523 1.00 0.00 H new ATOM 283 N ALA A 18 -12.104 2.122 6.294 1.00 0.00 N ATOM 284 CA ALA A 18 -12.534 3.524 6.218 1.00 0.00 C ATOM 285 C ALA A 18 -11.903 4.227 4.993 1.00 0.00 C ATOM 286 O ALA A 18 -12.272 5.356 4.669 1.00 0.00 O ATOM 287 CB ALA A 18 -12.159 4.261 7.514 1.00 0.00 C ATOM 0 H ALA A 18 -11.571 1.929 7.142 1.00 0.00 H new ATOM 0 HA ALA A 18 -13.617 3.548 6.100 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.482 5.300 7.448 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.650 3.781 8.361 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.079 4.225 7.653 1.00 0.00 H new ATOM 293 N ARG A 19 -10.939 3.547 4.339 1.00 0.00 N ATOM 294 CA ARG A 19 -10.335 3.930 3.056 1.00 0.00 C ATOM 295 C ARG A 19 -9.618 5.296 3.167 1.00 0.00 C ATOM 296 O ARG A 19 -9.366 5.948 2.153 1.00 0.00 O ATOM 297 CB ARG A 19 -11.398 3.918 1.938 1.00 0.00 C ATOM 298 CG ARG A 19 -12.268 5.185 1.891 1.00 0.00 C ATOM 299 CD ARG A 19 -12.781 5.441 0.467 1.00 0.00 C ATOM 300 NE ARG A 19 -14.249 5.534 0.431 1.00 0.00 N ATOM 301 CZ ARG A 19 -15.052 4.911 -0.452 1.00 0.00 C ATOM 302 NH1 ARG A 19 -14.553 4.122 -1.418 1.00 0.00 N ATOM 303 NH2 ARG A 19 -16.380 5.079 -0.366 1.00 0.00 N ATOM 0 H ARG A 19 -10.547 2.681 4.710 1.00 0.00 H new ATOM 0 HA ARG A 19 -9.574 3.195 2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.899 3.796 0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.044 3.051 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.112 5.078 2.573 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -11.689 6.042 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.347 6.365 0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.450 4.637 -0.190 1.00 0.00 H new ATOM 0 HE ARG A 19 -14.697 6.121 1.135 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.545 3.984 -1.494 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.182 3.661 -2.075 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.773 5.674 0.363 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -16.997 4.612 -1.030 1.00 0.00 H new ATOM 317 N ASP A 20 -9.279 5.699 4.408 1.00 0.00 N ATOM 318 CA ASP A 20 -8.675 6.993 4.755 1.00 0.00 C ATOM 319 C ASP A 20 -7.356 7.205 3.971 1.00 0.00 C ATOM 320 O ASP A 20 -6.309 6.741 4.429 1.00 0.00 O ATOM 321 CB ASP A 20 -8.447 7.057 6.282 1.00 0.00 C ATOM 322 CG ASP A 20 -7.783 8.358 6.745 1.00 0.00 C ATOM 323 OD1 ASP A 20 -8.329 9.434 6.412 1.00 0.00 O ATOM 324 OD2 ASP A 20 -6.742 8.258 7.432 1.00 0.00 O ATOM 0 H ASP A 20 -9.426 5.106 5.225 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.351 7.800 4.472 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.405 6.946 6.790 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.827 6.214 6.585 1.00 0.00 H new ATOM 329 N PRO A 21 -7.376 7.853 2.782 1.00 0.00 N ATOM 330 CA PRO A 21 -6.279 7.813 1.796 1.00 0.00 C ATOM 331 C PRO A 21 -4.973 8.461 2.309 1.00 0.00 C ATOM 332 O PRO A 21 -3.920 8.323 1.684 1.00 0.00 O ATOM 333 CB PRO A 21 -6.799 8.537 0.543 1.00 0.00 C ATOM 334 CG PRO A 21 -8.315 8.552 0.715 1.00 0.00 C ATOM 335 CD PRO A 21 -8.474 8.642 2.234 1.00 0.00 C ATOM 0 HA PRO A 21 -6.012 6.777 1.587 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.397 9.548 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.508 8.014 -0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.773 9.401 0.208 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.778 7.652 0.311 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.424 9.676 2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.439 8.248 2.553 1.00 0.00 H new ATOM 343 N ASN A 22 -5.059 9.182 3.444 1.00 0.00 N ATOM 344 CA ASN A 22 -4.047 10.111 3.966 1.00 0.00 C ATOM 345 C ASN A 22 -3.264 9.481 5.138 1.00 0.00 C ATOM 346 O ASN A 22 -2.621 10.189 5.918 1.00 0.00 O ATOM 347 CB ASN A 22 -4.734 11.418 4.422 1.00 0.00 C ATOM 348 CG ASN A 22 -3.762 12.501 4.906 1.00 0.00 C ATOM 349 OD1 ASN A 22 -4.127 13.350 5.719 1.00 0.00 O ATOM 350 ND2 ASN A 22 -2.518 12.476 4.419 1.00 0.00 N ATOM 0 H ASN A 22 -5.878 9.127 4.049 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.335 10.332 3.171 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.321 11.815 3.594 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.433 11.187 5.226 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.838 13.175 4.720 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.248 11.758 3.746 1.00 0.00 H new ATOM 357 N ALA A 23 -3.299 8.137 5.254 1.00 0.00 N ATOM 358 CA ALA A 23 -2.548 7.349 6.242 1.00 0.00 C ATOM 359 C ALA A 23 -1.332 6.650 5.594 1.00 0.00 C ATOM 360 O ALA A 23 -0.812 5.677 6.142 1.00 0.00 O ATOM 361 CB ALA A 23 -3.479 6.319 6.901 1.00 0.00 C ATOM 0 H ALA A 23 -3.870 7.556 4.641 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.168 8.026 7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.918 5.737 7.633 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.299 6.836 7.400 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.881 5.652 6.139 1.00 0.00 H new ATOM 367 N ASP A 24 -0.870 7.163 4.437 1.00 0.00 N ATOM 368 CA ASP A 24 0.444 6.877 3.842 1.00 0.00 C ATOM 369 C ASP A 24 1.577 7.559 4.638 1.00 0.00 C ATOM 370 O ASP A 24 1.535 8.770 4.864 1.00 0.00 O ATOM 371 CB ASP A 24 0.437 7.324 2.362 1.00 0.00 C ATOM 372 CG ASP A 24 1.744 7.995 1.924 1.00 0.00 C ATOM 373 OD1 ASP A 24 2.742 7.259 1.761 1.00 0.00 O ATOM 374 OD2 ASP A 24 1.726 9.236 1.767 1.00 0.00 O ATOM 0 H ASP A 24 -1.423 7.810 3.874 1.00 0.00 H new ATOM 0 HA ASP A 24 0.634 5.805 3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.252 6.456 1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.390 8.016 2.203 1.00 0.00 H new ATOM 379 N GLY A 25 2.582 6.775 5.073 1.00 0.00 N ATOM 380 CA GLY A 25 3.590 7.152 6.072 1.00 0.00 C ATOM 381 C GLY A 25 3.208 6.676 7.490 1.00 0.00 C ATOM 382 O GLY A 25 4.087 6.434 8.320 1.00 0.00 O ATOM 0 H GLY A 25 2.716 5.826 4.722 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.553 6.724 5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.711 8.235 6.074 1.00 0.00 H new ATOM 386 N GLU A 26 1.896 6.562 7.771 1.00 0.00 N ATOM 387 CA GLU A 26 1.328 6.071 9.037 1.00 0.00 C ATOM 388 C GLU A 26 1.485 4.540 9.151 1.00 0.00 C ATOM 389 O GLU A 26 1.831 4.025 10.215 1.00 0.00 O ATOM 390 CB GLU A 26 -0.154 6.492 9.144 1.00 0.00 C ATOM 391 CG GLU A 26 -0.554 6.880 10.581 1.00 0.00 C ATOM 392 CD GLU A 26 -2.048 6.722 10.884 1.00 0.00 C ATOM 393 OE1 GLU A 26 -2.833 6.914 9.929 1.00 0.00 O ATOM 394 OE2 GLU A 26 -2.390 6.420 12.049 1.00 0.00 O ATOM 0 H GLU A 26 1.177 6.820 7.095 1.00 0.00 H new ATOM 0 HA GLU A 26 1.875 6.518 9.867 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.338 7.336 8.479 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.787 5.673 8.803 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.014 6.268 11.282 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.267 7.916 10.758 1.00 0.00 H new ATOM 401 N PHE A 27 1.238 3.815 8.039 1.00 0.00 N ATOM 402 CA PHE A 27 1.542 2.387 7.876 1.00 0.00 C ATOM 403 C PHE A 27 1.381 1.934 6.405 1.00 0.00 C ATOM 404 O PHE A 27 1.073 2.737 5.525 1.00 0.00 O ATOM 405 CB PHE A 27 0.629 1.537 8.784 1.00 0.00 C ATOM 406 CG PHE A 27 -0.862 1.836 8.697 1.00 0.00 C ATOM 407 CD1 PHE A 27 -1.360 2.727 7.717 1.00 0.00 C ATOM 408 CD2 PHE A 27 -1.764 1.197 9.579 1.00 0.00 C ATOM 409 CE1 PHE A 27 -2.749 2.938 7.590 1.00 0.00 C ATOM 410 CE2 PHE A 27 -3.156 1.372 9.419 1.00 0.00 C ATOM 411 CZ PHE A 27 -3.648 2.254 8.435 1.00 0.00 C ATOM 0 H PHE A 27 0.809 4.224 7.209 1.00 0.00 H new ATOM 0 HA PHE A 27 2.582 2.239 8.165 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.784 0.486 8.540 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.948 1.675 9.817 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.675 3.247 7.064 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.387 0.574 10.377 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.125 3.624 6.845 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.844 0.830 10.051 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.712 2.406 8.328 1.00 0.00 H new ATOM 421 N VAL A 28 1.565 0.619 6.162 1.00 0.00 N ATOM 422 CA VAL A 28 1.118 -0.120 4.973 1.00 0.00 C ATOM 423 C VAL A 28 0.315 -1.366 5.406 1.00 0.00 C ATOM 424 O VAL A 28 0.267 -1.683 6.599 1.00 0.00 O ATOM 425 CB VAL A 28 2.329 -0.511 4.084 1.00 0.00 C ATOM 426 CG1 VAL A 28 3.285 0.681 3.868 1.00 0.00 C ATOM 427 CG2 VAL A 28 3.133 -1.688 4.665 1.00 0.00 C ATOM 0 H VAL A 28 2.054 0.019 6.826 1.00 0.00 H new ATOM 0 HA VAL A 28 0.468 0.521 4.377 1.00 0.00 H new ATOM 0 HB VAL A 28 1.903 -0.817 3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.120 0.369 3.241 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.748 1.494 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.663 1.024 4.831 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.968 -1.920 4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.514 -1.417 5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.487 -2.561 4.754 1.00 0.00 H new ATOM 437 N PHE A 29 -0.311 -2.079 4.448 1.00 0.00 N ATOM 438 CA PHE A 29 -0.906 -3.412 4.648 1.00 0.00 C ATOM 439 C PHE A 29 -0.594 -4.346 3.456 1.00 0.00 C ATOM 440 O PHE A 29 -0.538 -3.898 2.311 1.00 0.00 O ATOM 441 CB PHE A 29 -2.430 -3.294 4.853 1.00 0.00 C ATOM 442 CG PHE A 29 -3.263 -3.202 3.581 1.00 0.00 C ATOM 443 CD1 PHE A 29 -3.748 -4.377 2.965 1.00 0.00 C ATOM 444 CD2 PHE A 29 -3.580 -1.939 3.026 1.00 0.00 C ATOM 445 CE1 PHE A 29 -4.610 -4.288 1.850 1.00 0.00 C ATOM 446 CE2 PHE A 29 -4.442 -1.850 1.913 1.00 0.00 C ATOM 447 CZ PHE A 29 -4.971 -3.025 1.336 1.00 0.00 C ATOM 0 H PHE A 29 -0.418 -1.735 3.494 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.463 -3.848 5.543 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.769 -4.157 5.425 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.629 -2.411 5.460 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -3.459 -5.345 3.347 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.161 -1.041 3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.993 -5.187 1.391 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.697 -0.884 1.503 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.652 -2.957 0.501 1.00 0.00 H new ATOM 457 N ALA A 30 -0.363 -5.642 3.745 1.00 0.00 N ATOM 458 CA ALA A 30 0.315 -6.616 2.875 1.00 0.00 C ATOM 459 C ALA A 30 -0.491 -7.927 2.750 1.00 0.00 C ATOM 460 O ALA A 30 -0.695 -8.621 3.752 1.00 0.00 O ATOM 461 CB ALA A 30 1.724 -6.903 3.423 1.00 0.00 C ATOM 0 H ALA A 30 -0.658 -6.054 4.630 1.00 0.00 H new ATOM 0 HA ALA A 30 0.392 -6.185 1.877 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.225 -7.625 2.778 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.300 -5.978 3.449 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.646 -7.310 4.431 1.00 0.00 H new ATOM 467 N VAL A 31 -0.929 -8.287 1.527 1.00 0.00 N ATOM 468 CA VAL A 31 -1.780 -9.451 1.240 1.00 0.00 C ATOM 469 C VAL A 31 -0.919 -10.620 0.713 1.00 0.00 C ATOM 470 O VAL A 31 -0.512 -10.618 -0.449 1.00 0.00 O ATOM 471 CB VAL A 31 -2.889 -9.067 0.225 1.00 0.00 C ATOM 472 CG1 VAL A 31 -3.675 -10.298 -0.266 1.00 0.00 C ATOM 473 CG2 VAL A 31 -3.902 -8.067 0.811 1.00 0.00 C ATOM 0 H VAL A 31 -0.691 -7.757 0.689 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.265 -9.776 2.161 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.361 -8.605 -0.609 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.441 -9.982 -0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.993 -10.994 -0.755 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.148 -10.790 0.584 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.657 -7.831 0.060 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.384 -8.507 1.684 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.384 -7.154 1.104 1.00 0.00 H new ATOM 483 N ARG A 32 -0.661 -11.627 1.571 1.00 0.00 N ATOM 484 CA ARG A 32 0.305 -12.713 1.354 1.00 0.00 C ATOM 485 C ARG A 32 0.008 -13.479 0.045 1.00 0.00 C ATOM 486 O ARG A 32 0.911 -14.080 -0.538 1.00 0.00 O ATOM 487 CB ARG A 32 0.287 -13.661 2.571 1.00 0.00 C ATOM 488 CG ARG A 32 0.772 -12.984 3.863 1.00 0.00 C ATOM 489 CD ARG A 32 2.233 -13.335 4.176 1.00 0.00 C ATOM 490 NE ARG A 32 2.337 -14.664 4.798 1.00 0.00 N ATOM 491 CZ ARG A 32 2.338 -14.920 6.120 1.00 0.00 C ATOM 492 NH1 ARG A 32 2.222 -13.934 7.023 1.00 0.00 N ATOM 493 NH2 ARG A 32 2.458 -16.186 6.545 1.00 0.00 N ATOM 0 H ARG A 32 -1.140 -11.706 2.468 1.00 0.00 H new ATOM 0 HA ARG A 32 1.301 -12.284 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.726 -14.033 2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.917 -14.526 2.361 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.670 -11.903 3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.138 -13.291 4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.820 -13.313 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.656 -12.584 4.843 1.00 0.00 H new ATOM 0 HE ARG A 32 2.416 -15.465 4.171 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.131 -12.967 6.713 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.225 -14.152 8.019 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.547 -16.945 5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.460 -16.390 7.544 1.00 0.00 H new ATOM 507 N THR A 33 -1.265 -13.477 -0.394 1.00 0.00 N ATOM 508 CA THR A 33 -1.835 -14.420 -1.368 1.00 0.00 C ATOM 509 C THR A 33 -1.525 -13.981 -2.815 1.00 0.00 C ATOM 510 O THR A 33 -1.366 -14.831 -3.697 1.00 0.00 O ATOM 511 CB THR A 33 -3.360 -14.555 -1.135 1.00 0.00 C ATOM 512 OG1 THR A 33 -3.863 -15.691 -1.815 1.00 0.00 O ATOM 513 CG2 THR A 33 -4.155 -13.328 -1.613 1.00 0.00 C ATOM 0 H THR A 33 -1.947 -12.793 -0.067 1.00 0.00 H new ATOM 0 HA THR A 33 -1.373 -15.397 -1.223 1.00 0.00 H new ATOM 0 HB THR A 33 -3.489 -14.650 -0.057 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.828 -15.766 -1.658 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.217 -13.485 -1.422 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.816 -12.443 -1.075 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.996 -13.185 -2.682 1.00 0.00 H new ATOM 521 N THR A 34 -1.422 -12.661 -3.064 1.00 0.00 N ATOM 522 CA THR A 34 -0.950 -12.062 -4.321 1.00 0.00 C ATOM 523 C THR A 34 0.524 -11.616 -4.204 1.00 0.00 C ATOM 524 O THR A 34 1.180 -11.382 -5.224 1.00 0.00 O ATOM 525 CB THR A 34 -1.863 -10.875 -4.715 1.00 0.00 C ATOM 526 OG1 THR A 34 -1.712 -10.574 -6.091 1.00 0.00 O ATOM 527 CG2 THR A 34 -1.567 -9.594 -3.915 1.00 0.00 C ATOM 0 H THR A 34 -1.675 -11.960 -2.368 1.00 0.00 H new ATOM 0 HA THR A 34 -1.001 -12.815 -5.107 1.00 0.00 H new ATOM 0 HB THR A 34 -2.881 -11.194 -4.489 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.296 -9.823 -6.328 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.240 -8.800 -4.238 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.716 -9.786 -2.852 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.535 -9.288 -4.087 1.00 0.00 H new ATOM 535 N GLY A 35 1.053 -11.512 -2.970 1.00 0.00 N ATOM 536 CA GLY A 35 2.421 -11.066 -2.664 1.00 0.00 C ATOM 537 C GLY A 35 2.648 -9.596 -3.072 1.00 0.00 C ATOM 538 O GLY A 35 3.715 -9.248 -3.581 1.00 0.00 O ATOM 0 H GLY A 35 0.520 -11.745 -2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.611 -11.181 -1.597 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.136 -11.703 -3.185 1.00 0.00 H new ATOM 542 N ILE A 36 1.629 -8.737 -2.862 1.00 0.00 N ATOM 543 CA ILE A 36 1.691 -7.276 -3.002 1.00 0.00 C ATOM 544 C ILE A 36 1.575 -6.606 -1.614 1.00 0.00 C ATOM 545 O ILE A 36 1.147 -7.239 -0.648 1.00 0.00 O ATOM 546 CB ILE A 36 0.570 -6.774 -3.955 1.00 0.00 C ATOM 547 CG1 ILE A 36 0.533 -7.547 -5.296 1.00 0.00 C ATOM 548 CG2 ILE A 36 0.724 -5.264 -4.230 1.00 0.00 C ATOM 549 CD1 ILE A 36 -0.729 -7.279 -6.130 1.00 0.00 C ATOM 0 H ILE A 36 0.704 -9.061 -2.579 1.00 0.00 H new ATOM 0 HA ILE A 36 2.652 -7.003 -3.438 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.375 -6.960 -3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.410 -7.278 -5.884 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.602 -8.615 -5.091 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.070 -4.933 -4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.660 -4.715 -3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.692 -5.076 -4.695 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.683 -7.855 -7.054 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.611 -7.575 -5.561 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.790 -6.217 -6.367 1.00 0.00 H new ATOM 561 N PHE A 37 1.942 -5.310 -1.533 1.00 0.00 N ATOM 562 CA PHE A 37 1.640 -4.401 -0.419 1.00 0.00 C ATOM 563 C PHE A 37 1.012 -3.083 -0.931 1.00 0.00 C ATOM 564 O PHE A 37 1.154 -2.728 -2.101 1.00 0.00 O ATOM 565 CB PHE A 37 2.922 -4.107 0.387 1.00 0.00 C ATOM 566 CG PHE A 37 4.021 -3.370 -0.366 1.00 0.00 C ATOM 567 CD1 PHE A 37 3.911 -1.980 -0.608 1.00 0.00 C ATOM 568 CD2 PHE A 37 5.172 -4.065 -0.802 1.00 0.00 C ATOM 569 CE1 PHE A 37 4.947 -1.291 -1.272 1.00 0.00 C ATOM 570 CE2 PHE A 37 6.209 -3.373 -1.465 1.00 0.00 C ATOM 571 CZ PHE A 37 6.089 -1.991 -1.716 1.00 0.00 C ATOM 0 H PHE A 37 2.477 -4.855 -2.273 1.00 0.00 H new ATOM 0 HA PHE A 37 0.915 -4.888 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.651 -3.519 1.264 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.326 -5.052 0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.031 -1.445 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.258 -5.127 -0.628 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.866 -0.227 -1.441 1.00 0.00 H new ATOM 0 HE2 PHE A 37 7.095 -3.903 -1.780 1.00 0.00 H new ATOM 0 HZ PHE A 37 6.870 -1.468 -2.248 1.00 0.00 H new ATOM 581 N CYS A 38 0.296 -2.370 -0.041 1.00 0.00 N ATOM 582 CA CYS A 38 -0.641 -1.275 -0.319 1.00 0.00 C ATOM 583 C CYS A 38 -0.501 -0.149 0.736 1.00 0.00 C ATOM 584 O CYS A 38 0.175 -0.306 1.752 1.00 0.00 O ATOM 585 CB CYS A 38 -2.087 -1.822 -0.337 1.00 0.00 C ATOM 586 SG CYS A 38 -2.384 -3.003 -1.685 1.00 0.00 S ATOM 0 H CYS A 38 0.365 -2.560 0.959 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.406 -0.851 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.298 -2.307 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.783 -0.989 -0.432 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.613 -2.895 -2.094 1.00 0.00 H new ATOM 591 N ARG A 39 -1.199 0.975 0.490 1.00 0.00 N ATOM 592 CA ARG A 39 -1.607 1.995 1.467 1.00 0.00 C ATOM 593 C ARG A 39 -2.997 1.619 2.041 1.00 0.00 C ATOM 594 O ARG A 39 -3.737 0.901 1.343 1.00 0.00 O ATOM 595 CB ARG A 39 -1.645 3.365 0.749 1.00 0.00 C ATOM 596 CG ARG A 39 -1.611 4.588 1.673 1.00 0.00 C ATOM 597 CD ARG A 39 -1.925 5.908 0.964 1.00 0.00 C ATOM 598 NE ARG A 39 -0.999 6.101 -0.161 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.949 7.164 -0.983 1.00 0.00 C ATOM 600 NH1 ARG A 39 -1.794 8.197 -0.839 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.035 7.185 -1.964 1.00 0.00 N ATOM 0 H ARG A 39 -1.511 1.207 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.903 2.051 2.297 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.798 3.422 0.066 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.549 3.414 0.141 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.328 4.441 2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.624 4.658 2.131 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.954 5.902 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.838 6.738 1.665 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.327 5.354 -0.336 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.491 8.185 -0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.739 8.993 -1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.609 6.402 -2.078 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.016 7.984 -2.596 1.00 0.00 H new ATOM 615 N PRO A 40 -3.421 2.067 3.242 1.00 0.00 N ATOM 616 CA PRO A 40 -4.760 1.809 3.811 1.00 0.00 C ATOM 617 C PRO A 40 -5.949 1.914 2.831 1.00 0.00 C ATOM 618 O PRO A 40 -7.014 1.346 3.095 1.00 0.00 O ATOM 619 CB PRO A 40 -4.913 2.814 4.975 1.00 0.00 C ATOM 620 CG PRO A 40 -3.785 3.825 4.765 1.00 0.00 C ATOM 621 CD PRO A 40 -2.692 2.924 4.170 1.00 0.00 C ATOM 0 HA PRO A 40 -4.804 0.765 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.889 3.299 4.954 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.825 2.317 5.941 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.072 4.628 4.086 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.471 4.293 5.698 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.926 3.507 3.659 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.188 2.342 4.942 1.00 0.00 H new ATOM 629 N SER A 41 -5.787 2.665 1.726 1.00 0.00 N ATOM 630 CA SER A 41 -6.863 3.228 0.900 1.00 0.00 C ATOM 631 C SER A 41 -7.295 2.279 -0.236 1.00 0.00 C ATOM 632 O SER A 41 -7.951 2.734 -1.190 1.00 0.00 O ATOM 633 CB SER A 41 -6.422 4.595 0.334 1.00 0.00 C ATOM 634 OG SER A 41 -5.089 4.946 0.656 1.00 0.00 O ATOM 0 H SER A 41 -4.861 2.904 1.372 1.00 0.00 H new ATOM 0 HA SER A 41 -7.736 3.362 1.539 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.532 4.581 -0.750 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.092 5.367 0.712 1.00 0.00 H new ATOM 0 HG SER A 41 -4.485 4.611 -0.040 1.00 0.00 H new ATOM 640 N CYS A 42 -6.926 0.979 -0.200 1.00 0.00 N ATOM 641 CA CYS A 42 -6.936 0.097 -1.385 1.00 0.00 C ATOM 642 C CYS A 42 -8.368 -0.026 -1.955 1.00 0.00 C ATOM 643 O CYS A 42 -9.197 -0.755 -1.409 1.00 0.00 O ATOM 644 CB CYS A 42 -6.330 -1.278 -1.038 1.00 0.00 C ATOM 645 SG CYS A 42 -5.823 -2.218 -2.521 1.00 0.00 S ATOM 0 H CYS A 42 -6.613 0.513 0.652 1.00 0.00 H new ATOM 0 HA CYS A 42 -6.314 0.539 -2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -5.466 -1.137 -0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -7.059 -1.861 -0.475 1.00 0.00 H new ATOM 0 HG CYS A 42 -4.860 -1.588 -3.126 1.00 0.00 H new ATOM 650 N ARG A 43 -8.653 0.715 -3.045 1.00 0.00 N ATOM 651 CA ARG A 43 -9.996 1.025 -3.554 1.00 0.00 C ATOM 652 C ARG A 43 -10.746 -0.258 -3.971 1.00 0.00 C ATOM 653 O ARG A 43 -11.895 -0.462 -3.571 1.00 0.00 O ATOM 654 CB ARG A 43 -9.881 2.020 -4.729 1.00 0.00 C ATOM 655 CG ARG A 43 -9.419 1.351 -6.034 1.00 0.00 C ATOM 656 CD ARG A 43 -10.495 1.418 -7.127 1.00 0.00 C ATOM 657 NE ARG A 43 -10.797 2.812 -7.486 1.00 0.00 N ATOM 658 CZ ARG A 43 -11.992 3.419 -7.361 1.00 0.00 C ATOM 659 NH1 ARG A 43 -13.064 2.761 -6.893 1.00 0.00 N ATOM 660 NH2 ARG A 43 -12.116 4.707 -7.712 1.00 0.00 N ATOM 0 H ARG A 43 -7.917 1.130 -3.617 1.00 0.00 H new ATOM 0 HA ARG A 43 -10.580 1.487 -2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.848 2.495 -4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.179 2.810 -4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.511 1.838 -6.389 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.166 0.309 -5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.155 0.877 -8.010 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -11.402 0.924 -6.780 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.031 3.370 -7.864 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -12.983 1.781 -6.623 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -13.960 3.241 -6.807 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.309 5.218 -8.070 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -13.017 5.176 -7.621 1.00 0.00 H new ATOM 674 N ALA A 44 -10.104 -1.114 -4.789 1.00 0.00 N ATOM 675 CA ALA A 44 -10.602 -2.434 -5.202 1.00 0.00 C ATOM 676 C ALA A 44 -11.058 -3.262 -3.981 1.00 0.00 C ATOM 677 O ALA A 44 -10.351 -3.314 -2.972 1.00 0.00 O ATOM 678 CB ALA A 44 -9.512 -3.180 -5.987 1.00 0.00 C ATOM 0 H ALA A 44 -9.193 -0.895 -5.193 1.00 0.00 H new ATOM 0 HA ALA A 44 -11.469 -2.291 -5.848 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.887 -4.158 -6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.242 -2.604 -6.872 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.633 -3.308 -5.356 1.00 0.00 H new ATOM 684 N ARG A 45 -12.245 -3.892 -4.068 1.00 0.00 N ATOM 685 CA ARG A 45 -12.906 -4.623 -2.977 1.00 0.00 C ATOM 686 C ARG A 45 -11.892 -5.507 -2.215 1.00 0.00 C ATOM 687 O ARG A 45 -11.385 -6.484 -2.767 1.00 0.00 O ATOM 688 CB ARG A 45 -14.074 -5.454 -3.547 1.00 0.00 C ATOM 689 CG ARG A 45 -13.608 -6.566 -4.500 1.00 0.00 C ATOM 690 CD ARG A 45 -14.719 -7.590 -4.771 1.00 0.00 C ATOM 691 NE ARG A 45 -16.047 -6.981 -4.593 1.00 0.00 N ATOM 692 CZ ARG A 45 -16.792 -6.414 -5.560 1.00 0.00 C ATOM 693 NH1 ARG A 45 -16.354 -6.338 -6.826 1.00 0.00 N ATOM 694 NH2 ARG A 45 -17.997 -5.913 -5.254 1.00 0.00 N ATOM 0 H ARG A 45 -12.787 -3.905 -4.932 1.00 0.00 H new ATOM 0 HA ARG A 45 -13.311 -3.910 -2.258 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -14.633 -5.899 -2.723 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -14.760 -4.792 -4.077 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -13.284 -6.124 -5.442 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.744 -7.073 -4.071 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.624 -7.976 -5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.610 -8.439 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 45 -16.438 -6.989 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.439 -6.715 -7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.936 -5.904 -7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -18.342 -5.963 -4.295 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -18.569 -5.481 -5.980 1.00 0.00 H new ATOM 708 N HIS A 46 -11.581 -5.132 -0.959 1.00 0.00 N ATOM 709 CA HIS A 46 -10.396 -5.566 -0.205 1.00 0.00 C ATOM 710 C HIS A 46 -10.317 -7.106 -0.097 1.00 0.00 C ATOM 711 O HIS A 46 -11.343 -7.770 0.056 1.00 0.00 O ATOM 712 CB HIS A 46 -10.378 -4.908 1.197 1.00 0.00 C ATOM 713 CG HIS A 46 -10.844 -3.472 1.211 1.00 0.00 C ATOM 714 ND1 HIS A 46 -11.469 -2.924 2.334 1.00 0.00 N ATOM 715 CD2 HIS A 46 -10.755 -2.511 0.239 1.00 0.00 C ATOM 716 CE1 HIS A 46 -11.725 -1.657 1.996 1.00 0.00 C ATOM 717 NE2 HIS A 46 -11.314 -1.359 0.752 1.00 0.00 N ATOM 0 H HIS A 46 -12.172 -4.495 -0.425 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.513 -5.238 -0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -11.010 -5.490 1.868 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.364 -4.953 1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.327 -2.633 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -12.210 -0.949 2.652 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -11.399 -0.459 0.280 1.00 0.00 H new ATOM 725 N ALA A 47 -9.090 -7.659 -0.145 1.00 0.00 N ATOM 726 CA ALA A 47 -8.744 -9.008 0.328 1.00 0.00 C ATOM 727 C ALA A 47 -8.637 -9.031 1.871 1.00 0.00 C ATOM 728 O ALA A 47 -7.994 -8.153 2.452 1.00 0.00 O ATOM 729 CB ALA A 47 -7.429 -9.471 -0.318 1.00 0.00 C ATOM 0 H ALA A 47 -8.287 -7.160 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.536 -9.698 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.181 -10.471 0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.543 -9.490 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.629 -8.781 -0.049 1.00 0.00 H new ATOM 735 N LEU A 48 -9.296 -10.008 2.520 1.00 0.00 N ATOM 736 CA LEU A 48 -9.658 -10.002 3.946 1.00 0.00 C ATOM 737 C LEU A 48 -8.479 -9.530 4.827 1.00 0.00 C ATOM 738 O LEU A 48 -7.314 -9.749 4.495 1.00 0.00 O ATOM 739 CB LEU A 48 -10.101 -11.415 4.382 1.00 0.00 C ATOM 740 CG LEU A 48 -11.409 -11.930 3.742 1.00 0.00 C ATOM 741 CD1 LEU A 48 -11.569 -13.427 4.051 1.00 0.00 C ATOM 742 CD2 LEU A 48 -12.645 -11.177 4.261 1.00 0.00 C ATOM 0 H LEU A 48 -9.602 -10.857 2.045 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.482 -9.301 4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -9.301 -12.116 4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.220 -11.421 5.465 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.340 -11.760 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.491 -13.795 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -10.721 -13.976 3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.608 -13.574 5.130 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.540 -11.574 3.783 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.723 -11.306 5.341 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.549 -10.116 4.028 1.00 0.00 H new ATOM 754 N ARG A 49 -8.803 -8.881 5.967 1.00 0.00 N ATOM 755 CA ARG A 49 -7.907 -8.603 7.097 1.00 0.00 C ATOM 756 C ARG A 49 -7.112 -9.861 7.515 1.00 0.00 C ATOM 757 O ARG A 49 -6.008 -9.747 8.047 1.00 0.00 O ATOM 758 CB ARG A 49 -8.735 -8.056 8.281 1.00 0.00 C ATOM 759 CG ARG A 49 -7.880 -7.785 9.528 1.00 0.00 C ATOM 760 CD ARG A 49 -7.702 -9.052 10.376 1.00 0.00 C ATOM 761 NE ARG A 49 -8.608 -9.041 11.535 1.00 0.00 N ATOM 762 CZ ARG A 49 -8.787 -10.053 12.402 1.00 0.00 C ATOM 763 NH1 ARG A 49 -8.207 -11.248 12.211 1.00 0.00 N ATOM 764 NH2 ARG A 49 -9.565 -9.866 13.478 1.00 0.00 N ATOM 0 H ARG A 49 -9.744 -8.522 6.126 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.178 -7.854 6.788 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -9.230 -7.133 7.977 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.519 -8.771 8.531 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.903 -7.409 9.225 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -8.349 -7.006 10.130 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.897 -9.933 9.765 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.669 -9.123 10.718 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.148 -8.191 11.695 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.616 -11.403 11.394 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.357 -12.001 12.882 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -10.014 -8.963 13.632 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.708 -10.627 14.142 1.00 0.00 H new ATOM 778 N GLU A 50 -7.704 -11.055 7.299 1.00 0.00 N ATOM 779 CA GLU A 50 -7.224 -12.349 7.787 1.00 0.00 C ATOM 780 C GLU A 50 -6.020 -12.866 6.981 1.00 0.00 C ATOM 781 O GLU A 50 -5.257 -13.709 7.453 1.00 0.00 O ATOM 782 CB GLU A 50 -8.383 -13.362 7.736 1.00 0.00 C ATOM 783 CG GLU A 50 -8.010 -14.688 8.409 1.00 0.00 C ATOM 784 CD GLU A 50 -8.113 -15.915 7.491 1.00 0.00 C ATOM 785 OE1 GLU A 50 -9.252 -16.317 7.164 1.00 0.00 O ATOM 786 OE2 GLU A 50 -7.032 -16.432 7.132 1.00 0.00 O ATOM 0 H GLU A 50 -8.564 -11.138 6.757 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.881 -12.222 8.814 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.258 -12.938 8.228 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.659 -13.546 6.698 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.990 -14.616 8.786 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.659 -14.839 9.272 1.00 0.00 H new ATOM 793 N ASN A 51 -5.840 -12.335 5.749 1.00 0.00 N ATOM 794 CA ASN A 51 -4.703 -12.583 4.853 1.00 0.00 C ATOM 795 C ASN A 51 -3.771 -11.353 4.771 1.00 0.00 C ATOM 796 O ASN A 51 -2.843 -11.334 3.960 1.00 0.00 O ATOM 797 CB ASN A 51 -5.218 -12.942 3.444 1.00 0.00 C ATOM 798 CG ASN A 51 -6.210 -14.119 3.423 1.00 0.00 C ATOM 799 OD1 ASN A 51 -6.067 -15.093 4.156 1.00 0.00 O ATOM 800 ND2 ASN A 51 -7.238 -14.000 2.571 1.00 0.00 N ATOM 0 H ASN A 51 -6.519 -11.693 5.340 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.129 -13.416 5.259 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.700 -12.066 3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -4.367 -13.186 2.808 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.941 -14.737 2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -7.317 -13.172 1.980 1.00 0.00 H new ATOM 807 N VAL A 52 -4.032 -10.322 5.597 1.00 0.00 N ATOM 808 CA VAL A 52 -3.467 -8.967 5.504 1.00 0.00 C ATOM 809 C VAL A 52 -2.708 -8.623 6.804 1.00 0.00 C ATOM 810 O VAL A 52 -3.219 -8.874 7.901 1.00 0.00 O ATOM 811 CB VAL A 52 -4.592 -7.937 5.220 1.00 0.00 C ATOM 812 CG1 VAL A 52 -4.619 -6.808 6.267 1.00 0.00 C ATOM 813 CG2 VAL A 52 -4.459 -7.287 3.831 1.00 0.00 C ATOM 0 H VAL A 52 -4.674 -10.418 6.384 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.759 -8.927 4.676 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.518 -8.510 5.266 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.422 -6.110 6.029 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.789 -7.233 7.256 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.665 -6.281 6.258 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.271 -6.575 3.683 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.503 -6.767 3.763 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.508 -8.058 3.062 1.00 0.00 H new ATOM 823 N SER A 53 -1.484 -8.068 6.695 1.00 0.00 N ATOM 824 CA SER A 53 -0.651 -7.635 7.827 1.00 0.00 C ATOM 825 C SER A 53 0.004 -6.259 7.571 1.00 0.00 C ATOM 826 O SER A 53 0.161 -5.850 6.421 1.00 0.00 O ATOM 827 CB SER A 53 0.422 -8.699 8.126 1.00 0.00 C ATOM 828 OG SER A 53 1.615 -8.447 7.407 1.00 0.00 O ATOM 0 H SER A 53 -1.039 -7.906 5.792 1.00 0.00 H new ATOM 0 HA SER A 53 -1.300 -7.524 8.696 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.636 -8.712 9.195 1.00 0.00 H new ATOM 0 HB3 SER A 53 0.040 -9.686 7.865 1.00 0.00 H new ATOM 0 HG SER A 53 2.277 -9.138 7.619 1.00 0.00 H new ATOM 834 N PHE A 54 0.356 -5.549 8.665 1.00 0.00 N ATOM 835 CA PHE A 54 0.612 -4.102 8.701 1.00 0.00 C ATOM 836 C PHE A 54 2.074 -3.776 9.089 1.00 0.00 C ATOM 837 O PHE A 54 2.631 -4.346 10.028 1.00 0.00 O ATOM 838 CB PHE A 54 -0.356 -3.425 9.693 1.00 0.00 C ATOM 839 CG PHE A 54 -1.832 -3.708 9.444 1.00 0.00 C ATOM 840 CD1 PHE A 54 -2.486 -3.134 8.330 1.00 0.00 C ATOM 841 CD2 PHE A 54 -2.548 -4.574 10.303 1.00 0.00 C ATOM 842 CE1 PHE A 54 -3.812 -3.507 8.018 1.00 0.00 C ATOM 843 CE2 PHE A 54 -3.867 -4.960 9.982 1.00 0.00 C ATOM 844 CZ PHE A 54 -4.497 -4.429 8.837 1.00 0.00 C ATOM 0 H PHE A 54 0.473 -5.989 9.578 1.00 0.00 H new ATOM 0 HA PHE A 54 0.446 -3.715 7.696 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.104 -3.750 10.703 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.196 -2.347 9.656 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.971 -2.409 7.717 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.084 -4.941 11.207 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.302 -3.086 7.152 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.394 -5.661 10.612 1.00 0.00 H new ATOM 0 HZ PHE A 54 -5.504 -4.728 8.587 1.00 0.00 H new ATOM 854 N TYR A 55 2.699 -2.851 8.337 1.00 0.00 N ATOM 855 CA TYR A 55 4.042 -2.286 8.504 1.00 0.00 C ATOM 856 C TYR A 55 3.995 -0.784 8.877 1.00 0.00 C ATOM 857 O TYR A 55 2.929 -0.181 8.989 1.00 0.00 O ATOM 858 CB TYR A 55 4.836 -2.450 7.186 1.00 0.00 C ATOM 859 CG TYR A 55 4.735 -3.836 6.563 1.00 0.00 C ATOM 860 CD1 TYR A 55 4.726 -4.976 7.411 1.00 0.00 C ATOM 861 CD2 TYR A 55 4.681 -4.013 5.164 1.00 0.00 C ATOM 862 CE1 TYR A 55 4.612 -6.268 6.860 1.00 0.00 C ATOM 863 CE2 TYR A 55 4.520 -5.302 4.616 1.00 0.00 C ATOM 864 CZ TYR A 55 4.502 -6.432 5.461 1.00 0.00 C ATOM 865 OH TYR A 55 4.378 -7.682 4.924 1.00 0.00 O ATOM 0 H TYR A 55 2.231 -2.447 7.526 1.00 0.00 H new ATOM 0 HA TYR A 55 4.528 -2.824 9.318 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.479 -1.714 6.466 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.885 -2.226 7.377 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.807 -4.852 8.481 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.763 -3.157 4.510 1.00 0.00 H new ATOM 0 HE1 TYR A 55 4.609 -7.133 7.507 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.410 -5.425 3.549 1.00 0.00 H new ATOM 0 HH TYR A 55 4.727 -7.681 4.008 1.00 0.00 H new ATOM 875 N ALA A 56 5.204 -0.190 9.035 1.00 0.00 N ATOM 876 CA ALA A 56 5.457 1.256 9.040 1.00 0.00 C ATOM 877 C ALA A 56 5.356 1.850 7.617 1.00 0.00 C ATOM 878 O ALA A 56 4.773 2.921 7.435 1.00 0.00 O ATOM 879 CB ALA A 56 6.843 1.538 9.643 1.00 0.00 C ATOM 0 H ALA A 56 6.057 -0.734 9.167 1.00 0.00 H new ATOM 0 HA ALA A 56 4.693 1.736 9.652 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.027 2.612 9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.878 1.162 10.665 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.607 1.040 9.047 1.00 0.00 H new ATOM 885 N ASN A 57 5.938 1.164 6.615 1.00 0.00 N ATOM 886 CA ASN A 57 6.140 1.658 5.245 1.00 0.00 C ATOM 887 C ASN A 57 6.368 0.493 4.257 1.00 0.00 C ATOM 888 O ASN A 57 6.385 -0.671 4.659 1.00 0.00 O ATOM 889 CB ASN A 57 7.346 2.620 5.212 1.00 0.00 C ATOM 890 CG ASN A 57 8.648 1.977 5.704 1.00 0.00 C ATOM 891 OD1 ASN A 57 9.456 1.507 4.905 1.00 0.00 O ATOM 892 ND2 ASN A 57 8.853 1.948 7.023 1.00 0.00 N ATOM 0 H ASN A 57 6.292 0.216 6.745 1.00 0.00 H new ATOM 0 HA ASN A 57 5.239 2.189 4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.488 2.978 4.192 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.124 3.491 5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.703 1.526 7.398 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.160 2.348 7.656 1.00 0.00 H new ATOM 899 N ALA A 58 6.526 0.817 2.958 1.00 0.00 N ATOM 900 CA ALA A 58 6.597 -0.131 1.837 1.00 0.00 C ATOM 901 C ALA A 58 7.999 -0.769 1.725 1.00 0.00 C ATOM 902 O ALA A 58 8.173 -1.751 0.999 1.00 0.00 O ATOM 903 CB ALA A 58 6.227 0.586 0.528 1.00 0.00 C ATOM 0 H ALA A 58 6.611 1.787 2.653 1.00 0.00 H new ATOM 0 HA ALA A 58 5.885 -0.935 2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.281 -0.120 -0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.214 0.981 0.603 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.924 1.406 0.353 1.00 0.00 H new ATOM 909 N SER A 59 8.998 -0.203 2.428 1.00 0.00 N ATOM 910 CA SER A 59 10.354 -0.753 2.598 1.00 0.00 C ATOM 911 C SER A 59 10.371 -1.985 3.527 1.00 0.00 C ATOM 912 O SER A 59 11.135 -2.925 3.294 1.00 0.00 O ATOM 913 CB SER A 59 11.306 0.344 3.114 1.00 0.00 C ATOM 914 OG SER A 59 12.646 -0.105 3.163 1.00 0.00 O ATOM 0 H SER A 59 8.876 0.686 2.912 1.00 0.00 H new ATOM 0 HA SER A 59 10.701 -1.093 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.239 1.218 2.466 1.00 0.00 H new ATOM 0 HB3 SER A 59 10.992 0.660 4.109 1.00 0.00 H new ATOM 0 HG SER A 59 13.221 0.617 3.493 1.00 0.00 H new ATOM 920 N GLU A 60 9.544 -1.969 4.588 1.00 0.00 N ATOM 921 CA GLU A 60 9.224 -3.121 5.449 1.00 0.00 C ATOM 922 C GLU A 60 8.554 -4.234 4.610 1.00 0.00 C ATOM 923 O GLU A 60 8.869 -5.415 4.746 1.00 0.00 O ATOM 924 CB GLU A 60 8.308 -2.679 6.610 1.00 0.00 C ATOM 925 CG GLU A 60 8.081 -3.795 7.647 1.00 0.00 C ATOM 926 CD GLU A 60 9.248 -3.994 8.622 1.00 0.00 C ATOM 927 OE1 GLU A 60 9.658 -2.972 9.216 1.00 0.00 O ATOM 928 OE2 GLU A 60 9.712 -5.147 8.768 1.00 0.00 O ATOM 0 H GLU A 60 9.061 -1.119 4.880 1.00 0.00 H new ATOM 0 HA GLU A 60 10.145 -3.518 5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.748 -1.813 7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.346 -2.362 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.180 -3.568 8.217 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.897 -4.732 7.121 1.00 0.00 H new ATOM 935 N ALA A 61 7.623 -3.814 3.718 1.00 0.00 N ATOM 936 CA ALA A 61 6.868 -4.682 2.807 1.00 0.00 C ATOM 937 C ALA A 61 7.755 -5.165 1.638 1.00 0.00 C ATOM 938 O ALA A 61 7.563 -6.271 1.131 1.00 0.00 O ATOM 939 CB ALA A 61 5.632 -3.936 2.279 1.00 0.00 C ATOM 0 H ALA A 61 7.376 -2.830 3.617 1.00 0.00 H new ATOM 0 HA ALA A 61 6.540 -5.563 3.359 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.076 -4.586 1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.994 -3.651 3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.949 -3.041 1.743 1.00 0.00 H new ATOM 945 N LEU A 62 8.741 -4.341 1.240 1.00 0.00 N ATOM 946 CA LEU A 62 9.909 -4.729 0.428 1.00 0.00 C ATOM 947 C LEU A 62 10.814 -5.702 1.213 1.00 0.00 C ATOM 948 O LEU A 62 11.345 -6.660 0.649 1.00 0.00 O ATOM 949 CB LEU A 62 10.705 -3.470 0.024 1.00 0.00 C ATOM 950 CG LEU A 62 10.614 -3.065 -1.464 1.00 0.00 C ATOM 951 CD1 LEU A 62 11.323 -1.716 -1.665 1.00 0.00 C ATOM 952 CD2 LEU A 62 11.251 -4.108 -2.395 1.00 0.00 C ATOM 0 H LEU A 62 8.747 -3.351 1.484 1.00 0.00 H new ATOM 0 HA LEU A 62 9.559 -5.235 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.358 -2.634 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.754 -3.631 0.274 1.00 0.00 H new ATOM 0 HG LEU A 62 9.557 -2.993 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 62 11.262 -1.425 -2.714 1.00 0.00 H new ATOM 0 HD12 LEU A 62 10.841 -0.956 -1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 62 12.370 -1.808 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.161 -3.776 -3.429 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.305 -4.226 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.740 -5.063 -2.275 1.00 0.00 H new ATOM 964 N ALA A 63 10.970 -5.453 2.531 1.00 0.00 N ATOM 965 CA ALA A 63 11.695 -6.296 3.491 1.00 0.00 C ATOM 966 C ALA A 63 11.074 -7.706 3.589 1.00 0.00 C ATOM 967 O ALA A 63 11.772 -8.668 3.922 1.00 0.00 O ATOM 968 CB ALA A 63 11.711 -5.621 4.874 1.00 0.00 C ATOM 0 H ALA A 63 10.575 -4.621 2.969 1.00 0.00 H new ATOM 0 HA ALA A 63 12.719 -6.411 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 63 12.250 -6.252 5.581 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.206 -4.653 4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.688 -5.480 5.222 1.00 0.00 H new ATOM 974 N ALA A 64 9.761 -7.828 3.315 1.00 0.00 N ATOM 975 CA ALA A 64 9.021 -9.097 3.233 1.00 0.00 C ATOM 976 C ALA A 64 9.187 -9.764 1.850 1.00 0.00 C ATOM 977 O ALA A 64 8.889 -10.949 1.693 1.00 0.00 O ATOM 978 CB ALA A 64 7.534 -8.852 3.537 1.00 0.00 C ATOM 0 H ALA A 64 9.168 -7.017 3.139 1.00 0.00 H new ATOM 0 HA ALA A 64 9.434 -9.780 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.990 -9.794 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 64 7.431 -8.439 4.540 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.125 -8.149 2.811 1.00 0.00 H new ATOM 984 N GLY A 65 9.679 -9.002 0.855 1.00 0.00 N ATOM 985 CA GLY A 65 9.833 -9.415 -0.545 1.00 0.00 C ATOM 986 C GLY A 65 8.493 -9.386 -1.310 1.00 0.00 C ATOM 987 O GLY A 65 8.133 -10.362 -1.972 1.00 0.00 O ATOM 0 H GLY A 65 9.991 -8.044 1.015 1.00 0.00 H new ATOM 0 HA2 GLY A 65 10.547 -8.757 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.249 -10.422 -0.582 1.00 0.00 H new ATOM 991 N PHE A 66 7.754 -8.264 -1.214 1.00 0.00 N ATOM 992 CA PHE A 66 6.518 -7.986 -1.958 1.00 0.00 C ATOM 993 C PHE A 66 6.753 -6.896 -3.028 1.00 0.00 C ATOM 994 O PHE A 66 7.741 -6.163 -2.959 1.00 0.00 O ATOM 995 CB PHE A 66 5.401 -7.550 -0.989 1.00 0.00 C ATOM 996 CG PHE A 66 4.941 -8.617 -0.005 1.00 0.00 C ATOM 997 CD1 PHE A 66 3.973 -9.571 -0.394 1.00 0.00 C ATOM 998 CD2 PHE A 66 5.485 -8.664 1.302 1.00 0.00 C ATOM 999 CE1 PHE A 66 3.521 -10.538 0.530 1.00 0.00 C ATOM 1000 CE2 PHE A 66 5.045 -9.643 2.217 1.00 0.00 C ATOM 1001 CZ PHE A 66 4.076 -10.592 1.825 1.00 0.00 C ATOM 0 H PHE A 66 8.015 -7.499 -0.591 1.00 0.00 H new ATOM 0 HA PHE A 66 6.210 -8.901 -2.465 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.749 -6.685 -0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 66 4.541 -7.224 -1.574 1.00 0.00 H new ATOM 0 HD1 PHE A 66 3.579 -9.560 -1.399 1.00 0.00 H new ATOM 0 HD2 PHE A 66 6.238 -7.949 1.598 1.00 0.00 H new ATOM 0 HE1 PHE A 66 2.749 -11.237 0.245 1.00 0.00 H new ATOM 0 HE2 PHE A 66 5.450 -9.667 3.218 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.760 -11.359 2.517 1.00 0.00 H new ATOM 1011 N ARG A 67 5.847 -6.805 -4.021 1.00 0.00 N ATOM 1012 CA ARG A 67 5.840 -5.794 -5.088 1.00 0.00 C ATOM 1013 C ARG A 67 4.760 -4.712 -4.832 1.00 0.00 C ATOM 1014 O ARG A 67 3.789 -4.995 -4.127 1.00 0.00 O ATOM 1015 CB ARG A 67 5.596 -6.492 -6.445 1.00 0.00 C ATOM 1016 CG ARG A 67 6.436 -5.883 -7.572 1.00 0.00 C ATOM 1017 CD ARG A 67 7.133 -6.920 -8.461 1.00 0.00 C ATOM 1018 NE ARG A 67 6.135 -7.864 -8.987 1.00 0.00 N ATOM 1019 CZ ARG A 67 5.244 -7.624 -9.962 1.00 0.00 C ATOM 1020 NH1 ARG A 67 5.182 -6.432 -10.575 1.00 0.00 N ATOM 1021 NH2 ARG A 67 4.403 -8.603 -10.325 1.00 0.00 N ATOM 0 H ARG A 67 5.071 -7.461 -4.102 1.00 0.00 H new ATOM 0 HA ARG A 67 6.807 -5.292 -5.103 1.00 0.00 H new ATOM 0 HB2 ARG A 67 5.830 -7.553 -6.353 1.00 0.00 H new ATOM 0 HB3 ARG A 67 4.539 -6.420 -6.703 1.00 0.00 H new ATOM 0 HG2 ARG A 67 5.794 -5.260 -8.194 1.00 0.00 H new ATOM 0 HG3 ARG A 67 7.190 -5.228 -7.136 1.00 0.00 H new ATOM 0 HD2 ARG A 67 7.648 -6.423 -9.283 1.00 0.00 H new ATOM 0 HD3 ARG A 67 7.890 -7.456 -7.888 1.00 0.00 H new ATOM 0 HE ARG A 67 6.118 -8.794 -8.569 1.00 0.00 H new ATOM 0 HH11 ARG A 67 5.821 -5.685 -10.303 1.00 0.00 H new ATOM 0 HH12 ARG A 67 4.496 -6.273 -11.313 1.00 0.00 H new ATOM 0 HH21 ARG A 67 4.447 -9.511 -9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 67 3.719 -8.440 -11.064 1.00 0.00 H new ATOM 1035 N PRO A 68 4.893 -3.482 -5.383 1.00 0.00 N ATOM 1036 CA PRO A 68 3.978 -2.350 -5.157 1.00 0.00 C ATOM 1037 C PRO A 68 2.642 -2.425 -5.929 1.00 0.00 C ATOM 1038 O PRO A 68 2.634 -2.372 -7.160 1.00 0.00 O ATOM 1039 CB PRO A 68 4.770 -1.084 -5.528 1.00 0.00 C ATOM 1040 CG PRO A 68 6.181 -1.560 -5.873 1.00 0.00 C ATOM 1041 CD PRO A 68 5.981 -3.023 -6.244 1.00 0.00 C ATOM 0 HA PRO A 68 3.662 -2.357 -4.114 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.313 -0.571 -6.374 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.788 -0.377 -4.698 1.00 0.00 H new ATOM 0 HG2 PRO A 68 6.606 -0.991 -6.700 1.00 0.00 H new ATOM 0 HG3 PRO A 68 6.860 -1.449 -5.028 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.724 -3.132 -7.298 1.00 0.00 H new ATOM 0 HD3 PRO A 68 6.889 -3.601 -6.076 1.00 0.00 H new ATOM 1049 N CYS A 69 1.517 -2.543 -5.200 1.00 0.00 N ATOM 1050 CA CYS A 69 0.160 -2.781 -5.714 1.00 0.00 C ATOM 1051 C CYS A 69 -0.134 -1.888 -6.938 1.00 0.00 C ATOM 1052 O CYS A 69 0.421 -0.795 -7.059 1.00 0.00 O ATOM 1053 CB CYS A 69 -0.845 -2.561 -4.559 1.00 0.00 C ATOM 1054 SG CYS A 69 -2.590 -2.589 -5.090 1.00 0.00 S ATOM 0 H CYS A 69 1.534 -2.471 -4.183 1.00 0.00 H new ATOM 0 HA CYS A 69 0.064 -3.808 -6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -0.692 -3.332 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -0.634 -1.603 -4.083 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.352 -2.825 -4.064 1.00 0.00 H new ATOM 1059 N LYS A 70 -1.024 -2.354 -7.834 1.00 0.00 N ATOM 1060 CA LYS A 70 -1.324 -1.770 -9.151 1.00 0.00 C ATOM 1061 C LYS A 70 -2.067 -0.423 -9.000 1.00 0.00 C ATOM 1062 O LYS A 70 -2.283 0.278 -9.993 1.00 0.00 O ATOM 1063 CB LYS A 70 -2.123 -2.796 -9.986 1.00 0.00 C ATOM 1064 CG LYS A 70 -2.990 -2.183 -11.098 1.00 0.00 C ATOM 1065 CD LYS A 70 -2.153 -1.561 -12.225 1.00 0.00 C ATOM 1066 CE LYS A 70 -1.497 -2.670 -13.061 1.00 0.00 C ATOM 1067 NZ LYS A 70 -2.484 -3.641 -13.562 1.00 0.00 N ATOM 0 H LYS A 70 -1.580 -3.189 -7.648 1.00 0.00 H new ATOM 0 HA LYS A 70 -0.397 -1.549 -9.679 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -1.424 -3.501 -10.436 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -2.766 -3.368 -9.316 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.638 -2.954 -11.515 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -3.639 -1.420 -10.669 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.786 -0.941 -12.860 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.387 -0.909 -11.804 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -0.968 -2.224 -13.903 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -0.754 -3.189 -12.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.110 -4.109 -14.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.673 -4.354 -12.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -3.368 -3.147 -13.800 1.00 0.00 H new ATOM 1081 N ARG A 71 -2.467 -0.064 -7.766 1.00 0.00 N ATOM 1082 CA ARG A 71 -3.472 0.965 -7.448 1.00 0.00 C ATOM 1083 C ARG A 71 -2.921 1.974 -6.419 1.00 0.00 C ATOM 1084 O ARG A 71 -3.101 3.183 -6.567 1.00 0.00 O ATOM 1085 CB ARG A 71 -4.746 0.268 -6.925 1.00 0.00 C ATOM 1086 CG ARG A 71 -6.039 0.882 -7.481 1.00 0.00 C ATOM 1087 CD ARG A 71 -6.284 0.459 -8.936 1.00 0.00 C ATOM 1088 NE ARG A 71 -7.712 0.198 -9.174 1.00 0.00 N ATOM 1089 CZ ARG A 71 -8.338 0.268 -10.363 1.00 0.00 C ATOM 1090 NH1 ARG A 71 -7.668 0.555 -11.491 1.00 0.00 N ATOM 1091 NH2 ARG A 71 -9.658 0.044 -10.425 1.00 0.00 N ATOM 0 H ARG A 71 -2.082 -0.502 -6.929 1.00 0.00 H new ATOM 0 HA ARG A 71 -3.716 1.530 -8.348 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -4.710 -0.789 -7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.763 0.324 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -6.883 0.574 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -5.981 1.969 -7.422 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -5.936 1.242 -9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -5.704 -0.436 -9.161 1.00 0.00 H new ATOM 0 HE ARG A 71 -8.278 -0.059 -8.365 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -6.663 0.725 -11.458 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -8.164 0.603 -12.381 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -10.178 -0.177 -9.576 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -10.142 0.095 -11.321 1.00 0.00 H new ATOM 1105 N CYS A 72 -2.259 1.465 -5.355 1.00 0.00 N ATOM 1106 CA CYS A 72 -1.929 2.218 -4.136 1.00 0.00 C ATOM 1107 C CYS A 72 -0.505 2.803 -4.204 1.00 0.00 C ATOM 1108 O CYS A 72 -0.334 4.024 -4.113 1.00 0.00 O ATOM 1109 CB CYS A 72 -2.129 1.327 -2.887 1.00 0.00 C ATOM 1110 SG CYS A 72 -3.730 0.470 -2.944 1.00 0.00 S ATOM 0 H CYS A 72 -1.935 0.498 -5.325 1.00 0.00 H new ATOM 0 HA CYS A 72 -2.611 3.065 -4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.323 0.595 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.073 1.939 -1.987 1.00 0.00 H new ATOM 0 HG CYS A 72 -4.159 0.271 -1.733 1.00 0.00 H new ATOM 1115 N GLN A 73 0.527 1.945 -4.331 1.00 0.00 N ATOM 1116 CA GLN A 73 1.928 2.286 -4.034 1.00 0.00 C ATOM 1117 C GLN A 73 2.501 3.224 -5.126 1.00 0.00 C ATOM 1118 O GLN A 73 3.012 4.294 -4.780 1.00 0.00 O ATOM 1119 CB GLN A 73 2.734 0.973 -3.941 1.00 0.00 C ATOM 1120 CG GLN A 73 3.652 0.886 -2.703 1.00 0.00 C ATOM 1121 CD GLN A 73 4.046 2.239 -2.092 1.00 0.00 C ATOM 1122 OE1 GLN A 73 4.965 2.886 -2.589 1.00 0.00 O ATOM 1123 NE2 GLN A 73 3.369 2.684 -1.027 1.00 0.00 N ATOM 0 H GLN A 73 0.406 0.983 -4.647 1.00 0.00 H new ATOM 0 HA GLN A 73 1.995 2.820 -3.086 1.00 0.00 H new ATOM 0 HB2 GLN A 73 2.040 0.133 -3.925 1.00 0.00 H new ATOM 0 HB3 GLN A 73 3.342 0.868 -4.840 1.00 0.00 H new ATOM 0 HG2 GLN A 73 3.151 0.291 -1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 73 4.560 0.351 -2.980 1.00 0.00 H new ATOM 0 HE21 GLN A 73 2.611 2.126 -0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 73 3.611 3.581 -0.607 1.00 0.00 H new