USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 353 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 52 SER OG : rot 135:sc= 2.07 USER MOD Set 1.2: A 55 SER OG : rot -105:sc= 1.31 USER MOD Set 2.1: A 29 SER OG : rot -120:sc= 0.176 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.53 K(o=1.7,f=-8.8!) USER MOD Single : A 16 GLN : amide:sc= 0.863 K(o=0.86,f=-2.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.11 K(o=1.1,f=-0.0041) USER MOD Single : A 34 GLN : amide:sc= -0.967 K(o=-0.97,f=-2.2) USER MOD Single : A 40 TYR OH : rot -43:sc= 1.27 USER MOD Single : A 46 ASN : amide:sc= -0.309 K(o=-0.31,f=-2) USER MOD Single : A 48 ASN : amide:sc= 1.78 K(o=1.8,f=-6.8!) USER MOD Single : A 49 ASN : amide:sc= 0.878 K(o=0.88,f=-10!) USER MOD Single : A 51 HIS : no HD1:sc= -0.0858 X(o=-0.086,f=0.009) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.979 -1.037 0.827 1.00 1.00 N ATOM 115 CA ALA A 9 -7.241 0.091 0.293 1.00 1.00 C ATOM 116 C ALA A 9 -6.124 -0.355 -0.643 1.00 1.00 C ATOM 117 O ALA A 9 -5.919 0.291 -1.659 1.00 1.00 O ATOM 118 CB ALA A 9 -6.629 0.870 1.458 1.00 1.00 C ATOM 0 HA ALA A 9 -7.931 0.712 -0.278 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.070 1.722 1.072 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.423 1.224 2.116 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.957 0.219 2.018 1.00 1.00 H new ATOM 124 N CYS A 10 -5.392 -1.434 -0.359 1.00 1.00 N ATOM 125 CA CYS A 10 -4.244 -1.779 -1.182 1.00 1.00 C ATOM 126 C CYS A 10 -4.618 -2.015 -2.656 1.00 1.00 C ATOM 127 O CYS A 10 -3.757 -1.885 -3.526 1.00 1.00 O ATOM 128 CB CYS A 10 -3.504 -2.966 -0.559 1.00 1.00 C ATOM 129 SG CYS A 10 -3.989 -4.624 -1.089 1.00 1.00 S ATOM 0 H CYS A 10 -5.572 -2.069 0.419 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.566 -0.926 -1.201 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.441 -2.845 -0.765 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.628 -2.909 0.522 1.00 1.00 H new ATOM 134 N VAL A 11 -5.877 -2.343 -2.963 1.00 1.00 N ATOM 135 CA VAL A 11 -6.323 -2.536 -4.340 1.00 1.00 C ATOM 136 C VAL A 11 -6.417 -1.186 -5.078 1.00 1.00 C ATOM 137 O VAL A 11 -6.067 -1.117 -6.257 1.00 1.00 O ATOM 138 CB VAL A 11 -7.661 -3.309 -4.325 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.221 -3.604 -5.725 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.499 -4.657 -3.593 1.00 1.00 C ATOM 0 H VAL A 11 -6.609 -2.481 -2.266 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.596 -3.130 -4.894 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.363 -2.654 -3.808 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.161 -4.149 -5.634 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.395 -2.666 -6.252 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.505 -4.207 -6.284 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.451 -5.187 -3.592 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.748 -5.260 -4.103 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.183 -4.477 -2.565 1.00 1.00 H new ATOM 150 N LEU A 12 -6.863 -0.131 -4.386 1.00 1.00 N ATOM 151 CA LEU A 12 -7.148 1.203 -4.912 1.00 1.00 C ATOM 152 C LEU A 12 -5.911 1.881 -5.519 1.00 1.00 C ATOM 153 O LEU A 12 -4.802 1.699 -5.020 1.00 1.00 O ATOM 154 CB LEU A 12 -7.767 2.023 -3.762 1.00 1.00 C ATOM 155 CG LEU A 12 -7.755 3.555 -3.764 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.080 4.162 -4.250 1.00 1.00 C ATOM 157 CD2 LEU A 12 -7.508 4.019 -2.332 1.00 1.00 C ATOM 0 H LEU A 12 -7.044 -0.193 -3.384 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.849 1.132 -5.743 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -8.810 1.716 -3.682 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.270 1.705 -2.845 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.976 3.886 -4.450 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.011 5.250 -4.229 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -9.280 3.830 -5.269 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.890 3.837 -3.597 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -7.494 5.108 -2.300 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -8.304 3.647 -1.687 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -6.550 3.633 -1.985 1.00 1.00 H new ATOM 169 N PRO A 13 -6.072 2.708 -6.567 1.00 1.00 N ATOM 170 CA PRO A 13 -5.001 3.511 -7.146 1.00 1.00 C ATOM 171 C PRO A 13 -4.283 4.393 -6.110 1.00 1.00 C ATOM 172 O PRO A 13 -4.836 4.777 -5.081 1.00 1.00 O ATOM 173 CB PRO A 13 -5.679 4.378 -8.213 1.00 1.00 C ATOM 174 CG PRO A 13 -6.933 3.592 -8.603 1.00 1.00 C ATOM 175 CD PRO A 13 -7.301 2.837 -7.329 1.00 1.00 C ATOM 0 HA PRO A 13 -4.223 2.867 -7.556 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -5.933 5.363 -7.822 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.026 4.535 -9.071 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.738 4.255 -8.922 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.736 2.909 -9.430 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.057 3.378 -6.760 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.719 1.858 -7.563 1.00 1.00 H new ATOM 183 N ALA A 14 -3.048 4.808 -6.408 1.00 1.00 N ATOM 184 CA ALA A 14 -2.337 5.714 -5.514 1.00 1.00 C ATOM 185 C ALA A 14 -2.924 7.119 -5.696 1.00 1.00 C ATOM 186 O ALA A 14 -2.734 7.727 -6.752 1.00 1.00 O ATOM 187 CB ALA A 14 -0.840 5.683 -5.843 1.00 1.00 C ATOM 0 H ALA A 14 -2.532 4.536 -7.245 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.454 5.412 -4.473 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.307 6.360 -5.176 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.460 4.670 -5.712 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.688 5.997 -6.876 1.00 1.00 H new ATOM 193 N VAL A 15 -3.588 7.657 -4.672 1.00 1.00 N ATOM 194 CA VAL A 15 -4.195 8.982 -4.725 1.00 1.00 C ATOM 195 C VAL A 15 -3.193 9.981 -4.159 1.00 1.00 C ATOM 196 O VAL A 15 -2.654 9.804 -3.067 1.00 1.00 O ATOM 197 CB VAL A 15 -5.521 9.026 -3.948 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.228 10.384 -4.080 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.478 7.917 -4.410 1.00 1.00 C ATOM 0 H VAL A 15 -3.719 7.181 -3.779 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.434 9.236 -5.758 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.262 8.870 -2.901 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.159 10.366 -3.514 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.582 11.170 -3.690 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -6.445 10.581 -5.130 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.406 7.976 -3.841 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.695 8.042 -5.471 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.014 6.944 -4.247 1.00 1.00 H new ATOM 209 N GLN A 16 -2.958 11.049 -4.914 1.00 1.00 N ATOM 210 CA GLN A 16 -2.063 12.121 -4.490 1.00 1.00 C ATOM 211 C GLN A 16 -2.735 13.066 -3.500 1.00 1.00 C ATOM 212 O GLN A 16 -2.061 13.578 -2.615 1.00 1.00 O ATOM 213 CB GLN A 16 -1.600 13.012 -5.648 1.00 1.00 C ATOM 214 CG GLN A 16 -0.861 12.341 -6.802 1.00 1.00 C ATOM 215 CD GLN A 16 -0.100 13.440 -7.537 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.687 14.330 -8.158 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.208 13.479 -7.365 1.00 1.00 N ATOM 0 H GLN A 16 -3.379 11.196 -5.831 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.218 11.597 -4.044 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.477 13.514 -6.057 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.951 13.786 -5.238 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.176 11.578 -6.431 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.562 11.842 -7.471 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.677 12.735 -6.849 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.750 14.254 -7.748 1.00 1.00 H new ATOM 226 N GLY A 17 -4.031 13.309 -3.665 1.00 1.00 N ATOM 227 CA GLY A 17 -4.763 14.293 -2.888 1.00 1.00 C ATOM 228 C GLY A 17 -4.787 15.611 -3.674 1.00 1.00 C ATOM 229 O GLY A 17 -4.115 15.726 -4.710 1.00 1.00 O ATOM 0 H GLY A 17 -4.606 12.820 -4.351 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.779 13.946 -2.698 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.289 14.439 -1.917 1.00 1.00 H new ATOM 233 N PRO A 18 -5.549 16.620 -3.224 1.00 1.00 N ATOM 234 CA PRO A 18 -5.731 17.853 -3.978 1.00 1.00 C ATOM 235 C PRO A 18 -4.450 18.688 -4.071 1.00 1.00 C ATOM 236 O PRO A 18 -4.151 19.238 -5.133 1.00 1.00 O ATOM 237 CB PRO A 18 -6.878 18.593 -3.277 1.00 1.00 C ATOM 238 CG PRO A 18 -6.872 18.052 -1.846 1.00 1.00 C ATOM 239 CD PRO A 18 -6.326 16.631 -1.992 1.00 1.00 C ATOM 0 HA PRO A 18 -5.975 17.647 -5.020 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.722 19.672 -3.293 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.832 18.402 -3.769 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.243 18.657 -1.193 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.873 18.053 -1.414 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.705 16.363 -1.137 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -7.137 15.905 -2.037 1.00 1.00 H new ATOM 247 N CYS A 19 -3.672 18.792 -2.993 1.00 1.00 N ATOM 248 CA CYS A 19 -2.504 19.665 -2.954 1.00 1.00 C ATOM 249 C CYS A 19 -1.396 19.174 -3.881 1.00 1.00 C ATOM 250 O CYS A 19 -1.328 18.003 -4.248 1.00 1.00 O ATOM 251 CB CYS A 19 -1.972 19.802 -1.525 1.00 1.00 C ATOM 252 SG CYS A 19 -3.283 20.072 -0.313 1.00 1.00 S ATOM 0 H CYS A 19 -3.834 18.276 -2.128 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.826 20.645 -3.307 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.419 18.901 -1.260 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -1.268 20.633 -1.483 1.00 1.00 H new ATOM 257 N ARG A 20 -0.511 20.109 -4.226 1.00 1.00 N ATOM 258 CA ARG A 20 0.689 19.927 -5.050 1.00 1.00 C ATOM 259 C ARG A 20 2.005 19.997 -4.270 1.00 1.00 C ATOM 260 O ARG A 20 3.079 20.041 -4.864 1.00 1.00 O ATOM 261 CB ARG A 20 0.670 20.801 -6.307 1.00 1.00 C ATOM 262 CG ARG A 20 -0.124 20.295 -7.534 1.00 1.00 C ATOM 263 CD ARG A 20 -1.640 20.042 -7.461 1.00 1.00 C ATOM 264 NE ARG A 20 -2.024 18.717 -6.936 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.840 17.492 -7.445 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.297 17.308 -8.647 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.198 16.415 -6.760 1.00 1.00 N ATOM 0 H ARG A 20 -0.618 21.076 -3.919 1.00 1.00 H new ATOM 0 HA ARG A 20 0.649 18.895 -5.398 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.269 21.776 -6.029 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.702 20.958 -6.620 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.039 21.015 -8.336 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.339 19.359 -7.847 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -2.092 20.810 -6.834 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.061 20.157 -8.460 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.509 18.738 -6.039 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.009 18.112 -9.205 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -1.169 16.363 -9.010 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.618 16.515 -5.836 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.053 15.487 -7.157 1.00 1.00 H new ATOM 281 N GLY A 21 1.922 20.130 -2.948 1.00 1.00 N ATOM 282 CA GLY A 21 3.115 20.042 -2.098 1.00 1.00 C ATOM 283 C GLY A 21 3.508 18.554 -2.227 1.00 1.00 C ATOM 284 O GLY A 21 2.658 17.780 -2.653 1.00 1.00 O ATOM 0 H GLY A 21 1.052 20.298 -2.443 1.00 1.00 H new ATOM 0 HA2 GLY A 21 3.910 20.703 -2.444 1.00 1.00 H new ATOM 0 HA3 GLY A 21 2.899 20.317 -1.066 1.00 1.00 H new ATOM 288 N TRP A 22 4.695 18.070 -1.848 1.00 1.00 N ATOM 289 CA TRP A 22 5.057 16.691 -2.126 1.00 1.00 C ATOM 290 C TRP A 22 5.729 16.052 -0.921 1.00 1.00 C ATOM 291 O TRP A 22 6.610 16.628 -0.289 1.00 1.00 O ATOM 292 CB TRP A 22 5.986 16.647 -3.347 1.00 1.00 C ATOM 293 CG TRP A 22 5.449 17.137 -4.671 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.148 17.920 -5.521 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.158 16.898 -5.334 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.387 18.208 -6.634 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.149 17.607 -6.573 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.986 16.169 -5.029 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.043 17.609 -7.439 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.865 16.171 -5.876 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.899 16.877 -7.088 1.00 1.00 C ATOM 0 H TRP A 22 5.407 18.609 -1.355 1.00 1.00 H new ATOM 0 HA TRP A 22 4.151 16.123 -2.340 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.874 17.233 -3.111 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.311 15.615 -3.481 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.156 18.270 -5.353 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.702 18.794 -7.407 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.951 15.592 -4.116 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.073 18.167 -8.363 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.975 15.628 -5.594 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.046 16.857 -7.750 1.00 1.00 H new ATOM 312 N GLU A 23 5.288 14.833 -0.670 1.00 1.00 N ATOM 313 CA GLU A 23 5.676 13.861 0.345 1.00 1.00 C ATOM 314 C GLU A 23 5.785 12.482 -0.357 1.00 1.00 C ATOM 315 O GLU A 23 4.807 12.045 -0.968 1.00 1.00 O ATOM 316 CB GLU A 23 4.592 13.915 1.444 1.00 1.00 C ATOM 317 CG GLU A 23 4.446 12.703 2.372 1.00 1.00 C ATOM 318 CD GLU A 23 5.495 12.472 3.458 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.666 12.840 3.279 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.083 11.828 4.462 1.00 1.00 O ATOM 0 H GLU A 23 4.546 14.446 -1.253 1.00 1.00 H new ATOM 0 HA GLU A 23 6.639 14.062 0.814 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.789 14.789 2.065 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.631 14.080 0.957 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.476 12.779 2.863 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.418 11.811 1.746 1.00 1.00 H new ATOM 327 N PRO A 24 6.937 11.785 -0.353 1.00 1.00 N ATOM 328 CA PRO A 24 7.060 10.425 -0.892 1.00 1.00 C ATOM 329 C PRO A 24 6.279 9.452 -0.010 1.00 1.00 C ATOM 330 O PRO A 24 6.459 9.379 1.208 1.00 1.00 O ATOM 331 CB PRO A 24 8.561 10.126 -0.890 1.00 1.00 C ATOM 332 CG PRO A 24 9.102 10.982 0.254 1.00 1.00 C ATOM 333 CD PRO A 24 8.200 12.215 0.232 1.00 1.00 C ATOM 0 HA PRO A 24 6.650 10.325 -1.897 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.758 9.067 -0.724 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.023 10.391 -1.841 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.044 10.459 1.209 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.148 11.247 0.098 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.050 12.605 1.239 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.649 13.015 -0.356 1.00 1.00 H new ATOM 341 N ARG A 25 5.416 8.664 -0.645 1.00 1.00 N ATOM 342 CA ARG A 25 4.665 7.590 -0.014 1.00 1.00 C ATOM 343 C ARG A 25 4.817 6.338 -0.855 1.00 1.00 C ATOM 344 O ARG A 25 5.538 6.330 -1.852 1.00 1.00 O ATOM 345 CB ARG A 25 3.197 8.011 0.186 1.00 1.00 C ATOM 346 CG ARG A 25 3.037 9.136 1.213 1.00 1.00 C ATOM 347 CD ARG A 25 3.415 8.726 2.643 1.00 1.00 C ATOM 348 NE ARG A 25 3.323 9.857 3.580 1.00 1.00 N ATOM 349 CZ ARG A 25 2.257 10.338 4.231 1.00 1.00 C ATOM 350 NH1 ARG A 25 1.067 9.755 4.155 1.00 1.00 N ATOM 351 NH2 ARG A 25 2.418 11.424 4.982 1.00 1.00 N ATOM 0 H ARG A 25 5.216 8.760 -1.641 1.00 1.00 H new ATOM 0 HA ARG A 25 5.055 7.375 0.981 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.783 8.335 -0.769 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.616 7.146 0.508 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.656 9.981 0.912 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.002 9.479 1.205 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.757 7.924 2.977 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.430 8.330 2.651 1.00 1.00 H new ATOM 0 HE ARG A 25 4.200 10.346 3.760 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.946 8.916 3.588 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.274 10.146 4.663 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.335 11.866 5.049 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.625 11.815 5.490 1.00 1.00 H new ATOM 365 N TRP A 26 4.173 5.270 -0.424 1.00 1.00 N ATOM 366 CA TRP A 26 4.169 3.952 -1.016 1.00 1.00 C ATOM 367 C TRP A 26 2.709 3.536 -1.143 1.00 1.00 C ATOM 368 O TRP A 26 1.902 3.911 -0.295 1.00 1.00 O ATOM 369 CB TRP A 26 4.989 3.023 -0.109 1.00 1.00 C ATOM 370 CG TRP A 26 6.466 3.179 -0.256 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.248 4.115 0.326 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.336 2.423 -1.132 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.547 3.976 -0.126 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.646 2.977 -1.073 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.119 1.335 -1.994 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.695 2.476 -1.861 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.128 0.908 -2.868 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.423 1.433 -2.766 1.00 1.00 C ATOM 0 H TRP A 26 3.595 5.308 0.415 1.00 1.00 H new ATOM 0 HA TRP A 26 4.624 3.915 -2.006 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.716 3.212 0.929 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.720 1.989 -0.327 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.910 4.857 1.035 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.332 4.540 0.199 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.168 0.824 -1.983 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.691 2.883 -1.774 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.906 0.170 -3.625 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.215 1.036 -3.384 1.00 1.00 H new ATOM 389 N ALA A 27 2.364 2.798 -2.196 1.00 1.00 N ATOM 390 CA ALA A 27 1.025 2.261 -2.410 1.00 1.00 C ATOM 391 C ALA A 27 1.154 0.912 -3.103 1.00 1.00 C ATOM 392 O ALA A 27 2.069 0.741 -3.924 1.00 1.00 O ATOM 393 CB ALA A 27 0.209 3.218 -3.287 1.00 1.00 C ATOM 0 H ALA A 27 3.020 2.553 -2.937 1.00 1.00 H new ATOM 0 HA ALA A 27 0.514 2.146 -1.454 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.789 2.808 -3.441 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.131 4.187 -2.794 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.704 3.340 -4.250 1.00 1.00 H new ATOM 399 N TYR A 28 0.259 -0.028 -2.791 1.00 1.00 N ATOM 400 CA TYR A 28 0.204 -1.313 -3.479 1.00 1.00 C ATOM 401 C TYR A 28 -0.535 -1.156 -4.792 1.00 1.00 C ATOM 402 O TYR A 28 -1.415 -0.312 -4.937 1.00 1.00 O ATOM 403 CB TYR A 28 -0.506 -2.391 -2.658 1.00 1.00 C ATOM 404 CG TYR A 28 -0.455 -3.787 -3.281 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.717 -4.556 -3.186 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.581 -4.355 -3.912 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.750 -5.886 -3.642 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.552 -5.678 -4.391 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.388 -6.461 -4.238 1.00 1.00 C ATOM 410 OH TYR A 28 -0.367 -7.767 -4.621 1.00 1.00 O ATOM 0 H TYR A 28 -0.442 0.082 -2.059 1.00 1.00 H new ATOM 0 HA TYR A 28 1.235 -1.629 -3.639 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -0.057 -2.431 -1.666 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.549 -2.103 -2.524 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.606 -4.119 -2.756 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.479 -3.766 -4.029 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.653 -6.469 -3.534 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.422 -6.095 -4.877 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.232 -8.007 -5.014 1.00 1.00 H new ATOM 420 N SER A 29 -0.027 -1.791 -5.830 1.00 1.00 N ATOM 421 CA SER A 29 -0.683 -1.867 -7.111 1.00 1.00 C ATOM 422 C SER A 29 -0.974 -3.340 -7.370 1.00 1.00 C ATOM 423 O SER A 29 -0.001 -4.069 -7.582 1.00 1.00 O ATOM 424 CB SER A 29 0.196 -1.126 -8.097 1.00 1.00 C ATOM 425 OG SER A 29 -0.055 0.243 -7.827 1.00 1.00 O ATOM 0 H SER A 29 0.870 -2.276 -5.801 1.00 1.00 H new ATOM 0 HA SER A 29 -1.654 -1.378 -7.189 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.248 -1.373 -7.956 1.00 1.00 H new ATOM 0 HB3 SER A 29 -0.057 -1.382 -9.126 1.00 1.00 H new ATOM 0 HG SER A 29 -0.410 0.675 -8.632 1.00 1.00 H new ATOM 431 N PRO A 30 -2.241 -3.789 -7.418 1.00 1.00 N ATOM 432 CA PRO A 30 -2.557 -5.165 -7.787 1.00 1.00 C ATOM 433 C PRO A 30 -2.218 -5.405 -9.260 1.00 1.00 C ATOM 434 O PRO A 30 -1.731 -6.471 -9.612 1.00 1.00 O ATOM 435 CB PRO A 30 -4.050 -5.341 -7.499 1.00 1.00 C ATOM 436 CG PRO A 30 -4.610 -3.926 -7.611 1.00 1.00 C ATOM 437 CD PRO A 30 -3.462 -3.046 -7.125 1.00 1.00 C ATOM 0 HA PRO A 30 -1.975 -5.893 -7.222 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.519 -6.015 -8.216 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.220 -5.761 -6.508 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.892 -3.687 -8.636 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.501 -3.798 -6.997 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.465 -2.082 -7.634 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.550 -2.843 -6.058 1.00 1.00 H new ATOM 445 N LEU A 31 -2.374 -4.379 -10.105 1.00 1.00 N ATOM 446 CA LEU A 31 -1.990 -4.395 -11.515 1.00 1.00 C ATOM 447 C LEU A 31 -0.475 -4.534 -11.711 1.00 1.00 C ATOM 448 O LEU A 31 -0.028 -4.828 -12.814 1.00 1.00 O ATOM 449 CB LEU A 31 -2.521 -3.136 -12.208 1.00 1.00 C ATOM 450 CG LEU A 31 -4.027 -3.263 -12.511 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.577 -1.878 -12.819 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.321 -4.192 -13.699 1.00 1.00 C ATOM 0 H LEU A 31 -2.783 -3.491 -9.815 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.439 -5.277 -11.972 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.346 -2.267 -11.574 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.973 -2.969 -13.135 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.505 -3.700 -11.634 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.643 -1.950 -13.036 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.425 -1.226 -11.958 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -4.058 -1.464 -13.684 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.397 -4.242 -13.864 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.834 -3.804 -14.594 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.941 -5.190 -13.483 1.00 1.00 H new ATOM 464 N LEU A 32 0.319 -4.304 -10.660 1.00 1.00 N ATOM 465 CA LEU A 32 1.766 -4.514 -10.629 1.00 1.00 C ATOM 466 C LEU A 32 2.121 -5.667 -9.683 1.00 1.00 C ATOM 467 O LEU A 32 3.291 -6.018 -9.551 1.00 1.00 O ATOM 468 CB LEU A 32 2.434 -3.219 -10.159 1.00 1.00 C ATOM 469 CG LEU A 32 2.538 -2.153 -11.267 1.00 1.00 C ATOM 470 CD1 LEU A 32 2.901 -0.792 -10.659 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.599 -2.516 -12.315 1.00 1.00 C ATOM 0 H LEU A 32 -0.045 -3.953 -9.774 1.00 1.00 H new ATOM 0 HA LEU A 32 2.121 -4.776 -11.626 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.869 -2.809 -9.322 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.433 -3.447 -9.788 1.00 1.00 H new ATOM 0 HG LEU A 32 1.565 -2.106 -11.756 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.972 -0.047 -11.451 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.130 -0.494 -9.948 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.859 -0.867 -10.145 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.639 -1.738 -13.077 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.573 -2.602 -11.833 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.340 -3.467 -12.781 1.00 1.00 H new ATOM 483 N GLN A 33 1.114 -6.218 -9.001 1.00 1.00 N ATOM 484 CA GLN A 33 1.152 -7.226 -7.965 1.00 1.00 C ATOM 485 C GLN A 33 2.158 -6.868 -6.853 1.00 1.00 C ATOM 486 O GLN A 33 2.709 -7.764 -6.210 1.00 1.00 O ATOM 487 CB GLN A 33 1.339 -8.599 -8.639 1.00 1.00 C ATOM 488 CG GLN A 33 0.891 -9.763 -7.742 1.00 1.00 C ATOM 489 CD GLN A 33 1.991 -10.805 -7.536 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.859 -11.971 -7.885 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.118 -10.410 -6.974 1.00 1.00 N ATOM 0 H GLN A 33 0.154 -5.930 -9.190 1.00 1.00 H new ATOM 0 HA GLN A 33 0.209 -7.274 -7.420 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.772 -8.623 -9.570 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.389 -8.731 -8.902 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.581 -9.371 -6.773 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.019 -10.244 -8.186 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.230 -9.439 -6.683 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.877 -11.076 -6.831 1.00 1.00 H new ATOM 500 N GLN A 34 2.443 -5.577 -6.625 1.00 1.00 N ATOM 501 CA GLN A 34 3.428 -5.176 -5.621 1.00 1.00 C ATOM 502 C GLN A 34 3.284 -3.686 -5.308 1.00 1.00 C ATOM 503 O GLN A 34 2.629 -2.935 -6.038 1.00 1.00 O ATOM 504 CB GLN A 34 4.857 -5.490 -6.118 1.00 1.00 C ATOM 505 CG GLN A 34 5.867 -5.598 -4.967 1.00 1.00 C ATOM 506 CD GLN A 34 7.202 -6.165 -5.434 1.00 1.00 C ATOM 507 OE1 GLN A 34 7.927 -5.543 -6.206 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.644 -7.272 -4.864 1.00 1.00 N ATOM 0 H GLN A 34 2.006 -4.800 -7.121 1.00 1.00 H new ATOM 0 HA GLN A 34 3.249 -5.742 -4.707 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.847 -6.425 -6.678 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.178 -4.710 -6.808 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.025 -4.613 -4.529 1.00 1.00 H new ATOM 0 HG3 GLN A 34 5.457 -6.234 -4.183 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.044 -7.790 -4.223 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.586 -7.608 -5.065 1.00 1.00 H new ATOM 517 N CYS A 35 3.942 -3.235 -4.238 1.00 1.00 N ATOM 518 CA CYS A 35 4.001 -1.830 -3.877 1.00 1.00 C ATOM 519 C CYS A 35 5.101 -1.089 -4.615 1.00 1.00 C ATOM 520 O CYS A 35 6.217 -1.588 -4.789 1.00 1.00 O ATOM 521 CB CYS A 35 4.213 -1.633 -2.381 1.00 1.00 C ATOM 522 SG CYS A 35 2.842 -2.179 -1.351 1.00 1.00 S ATOM 0 H CYS A 35 4.450 -3.845 -3.597 1.00 1.00 H new ATOM 0 HA CYS A 35 3.034 -1.419 -4.167 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.112 -2.171 -2.081 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.395 -0.576 -2.189 1.00 1.00 H new ATOM 527 N HIS A 36 4.801 0.167 -4.929 1.00 1.00 N ATOM 528 CA HIS A 36 5.720 1.120 -5.546 1.00 1.00 C ATOM 529 C HIS A 36 5.682 2.445 -4.775 1.00 1.00 C ATOM 530 O HIS A 36 4.660 2.732 -4.144 1.00 1.00 O ATOM 531 CB HIS A 36 5.338 1.310 -7.027 1.00 1.00 C ATOM 532 CG HIS A 36 3.974 1.931 -7.242 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.661 3.273 -7.085 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.826 1.265 -7.572 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.336 3.413 -7.286 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.822 2.210 -7.596 1.00 1.00 N ATOM 0 H HIS A 36 3.878 0.565 -4.755 1.00 1.00 H new ATOM 0 HA HIS A 36 6.741 0.741 -5.506 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.090 1.937 -7.507 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.366 0.341 -7.525 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.317 4.021 -6.858 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.726 0.209 -7.774 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.780 4.336 -7.211 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.843 2.025 -7.815 1.00 1.00 H new ATOM 545 N PRO A 37 6.747 3.264 -4.817 1.00 1.00 N ATOM 546 CA PRO A 37 6.715 4.593 -4.224 1.00 1.00 C ATOM 547 C PRO A 37 5.851 5.502 -5.101 1.00 1.00 C ATOM 548 O PRO A 37 5.527 5.136 -6.239 1.00 1.00 O ATOM 549 CB PRO A 37 8.162 5.085 -4.172 1.00 1.00 C ATOM 550 CG PRO A 37 8.964 4.133 -5.065 1.00 1.00 C ATOM 551 CD PRO A 37 7.988 3.058 -5.545 1.00 1.00 C ATOM 0 HA PRO A 37 6.287 4.590 -3.221 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.238 6.112 -4.529 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.541 5.074 -3.150 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.398 4.668 -5.910 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.790 3.687 -4.512 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.824 3.137 -6.620 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.387 2.061 -5.356 1.00 1.00 H new ATOM 559 N PHE A 38 5.479 6.684 -4.614 1.00 1.00 N ATOM 560 CA PHE A 38 4.770 7.676 -5.407 1.00 1.00 C ATOM 561 C PHE A 38 4.911 9.019 -4.710 1.00 1.00 C ATOM 562 O PHE A 38 5.327 9.075 -3.551 1.00 1.00 O ATOM 563 CB PHE A 38 3.294 7.292 -5.634 1.00 1.00 C ATOM 564 CG PHE A 38 2.336 7.457 -4.468 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.292 6.514 -3.420 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.408 8.516 -4.486 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.303 6.620 -2.424 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.423 8.610 -3.494 1.00 1.00 C ATOM 569 CZ PHE A 38 0.361 7.659 -2.465 1.00 1.00 C ATOM 0 H PHE A 38 5.663 6.978 -3.655 1.00 1.00 H new ATOM 0 HA PHE A 38 5.209 7.731 -6.403 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.916 7.887 -6.465 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.263 6.249 -5.949 1.00 1.00 H new ATOM 0 HD1 PHE A 38 3.015 5.713 -3.382 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.456 9.259 -5.268 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.269 5.897 -1.623 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.292 9.419 -3.522 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.407 7.726 -1.709 1.00 1.00 H new ATOM 579 N VAL A 39 4.575 10.095 -5.415 1.00 1.00 N ATOM 580 CA VAL A 39 4.577 11.421 -4.840 1.00 1.00 C ATOM 581 C VAL A 39 3.130 11.679 -4.420 1.00 1.00 C ATOM 582 O VAL A 39 2.237 11.751 -5.269 1.00 1.00 O ATOM 583 CB VAL A 39 5.114 12.434 -5.872 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.456 13.735 -5.154 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.396 11.965 -6.587 1.00 1.00 C ATOM 0 H VAL A 39 4.296 10.065 -6.396 1.00 1.00 H new ATOM 0 HA VAL A 39 5.232 11.521 -3.975 1.00 1.00 H new ATOM 0 HB VAL A 39 4.330 12.553 -6.620 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.837 14.459 -5.874 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.560 14.134 -4.678 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.216 13.543 -4.396 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.716 12.727 -7.298 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.184 11.801 -5.852 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.197 11.034 -7.118 1.00 1.00 H new ATOM 595 N TYR A 40 2.910 11.780 -3.115 1.00 1.00 N ATOM 596 CA TYR A 40 1.650 12.114 -2.473 1.00 1.00 C ATOM 597 C TYR A 40 1.707 13.600 -2.123 1.00 1.00 C ATOM 598 O TYR A 40 2.793 14.163 -1.979 1.00 1.00 O ATOM 599 CB TYR A 40 1.505 11.196 -1.253 1.00 1.00 C ATOM 600 CG TYR A 40 0.559 11.630 -0.157 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.827 11.722 -0.371 1.00 1.00 C ATOM 602 CD2 TYR A 40 1.086 11.917 1.113 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.672 12.112 0.683 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.239 12.227 2.183 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.148 12.321 1.975 1.00 1.00 C ATOM 606 OH TYR A 40 -1.956 12.618 3.019 1.00 1.00 O ATOM 0 H TYR A 40 3.655 11.620 -2.437 1.00 1.00 H new ATOM 0 HA TYR A 40 0.774 11.958 -3.103 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.182 10.217 -1.606 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.493 11.066 -0.811 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.242 11.494 -1.342 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.155 11.898 1.265 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.727 12.252 0.502 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.651 12.394 3.167 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.622 13.280 2.739 1.00 1.00 H new ATOM 616 N GLY A 41 0.549 14.241 -1.981 1.00 1.00 N ATOM 617 CA GLY A 41 0.455 15.676 -1.782 1.00 1.00 C ATOM 618 C GLY A 41 0.425 16.133 -0.327 1.00 1.00 C ATOM 619 O GLY A 41 0.302 17.329 -0.064 1.00 1.00 O ATOM 0 H GLY A 41 -0.356 13.770 -2.002 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.302 16.151 -2.277 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.447 16.036 -2.277 1.00 1.00 H new ATOM 623 N GLY A 42 0.512 15.202 0.622 1.00 1.00 N ATOM 624 CA GLY A 42 0.621 15.459 2.053 1.00 1.00 C ATOM 625 C GLY A 42 -0.704 15.778 2.733 1.00 1.00 C ATOM 626 O GLY A 42 -0.904 15.350 3.868 1.00 1.00 O ATOM 0 H GLY A 42 0.508 14.206 0.403 1.00 1.00 H new ATOM 0 HA2 GLY A 42 1.063 14.587 2.535 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.307 16.292 2.210 1.00 1.00 H new ATOM 630 N CYS A 43 -1.583 16.525 2.068 1.00 1.00 N ATOM 631 CA CYS A 43 -2.940 16.807 2.516 1.00 1.00 C ATOM 632 C CYS A 43 -3.851 15.614 2.173 1.00 1.00 C ATOM 633 O CYS A 43 -3.353 14.542 1.818 1.00 1.00 O ATOM 634 CB CYS A 43 -3.395 18.148 1.946 1.00 1.00 C ATOM 635 SG CYS A 43 -3.767 18.169 0.187 1.00 1.00 S ATOM 0 H CYS A 43 -1.361 16.963 1.174 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.990 16.915 3.599 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.284 18.469 2.489 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.618 18.887 2.142 1.00 1.00 H new ATOM 640 N GLU A 44 -5.157 15.758 2.387 1.00 1.00 N ATOM 641 CA GLU A 44 -6.216 14.752 2.257 1.00 1.00 C ATOM 642 C GLU A 44 -5.958 13.742 1.129 1.00 1.00 C ATOM 643 O GLU A 44 -5.654 14.116 -0.004 1.00 1.00 O ATOM 644 CB GLU A 44 -7.568 15.433 2.000 1.00 1.00 C ATOM 645 CG GLU A 44 -7.971 16.420 3.100 1.00 1.00 C ATOM 646 CD GLU A 44 -7.294 17.784 2.918 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.696 18.533 2.002 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.291 18.011 3.633 1.00 1.00 O ATOM 0 H GLU A 44 -5.537 16.658 2.681 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.227 14.205 3.200 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.526 15.960 1.047 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.340 14.669 1.907 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.053 16.548 3.095 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -7.704 16.009 4.073 1.00 1.00 H new ATOM 655 N GLY A 45 -6.144 12.452 1.412 1.00 1.00 N ATOM 656 CA GLY A 45 -5.981 11.362 0.466 1.00 1.00 C ATOM 657 C GLY A 45 -6.612 10.102 1.051 1.00 1.00 C ATOM 658 O GLY A 45 -7.130 10.130 2.170 1.00 1.00 O ATOM 0 H GLY A 45 -6.422 12.133 2.340 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.452 11.614 -0.484 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.923 11.194 0.262 1.00 1.00 H new ATOM 662 N ASN A 46 -6.545 8.997 0.309 1.00 1.00 N ATOM 663 CA ASN A 46 -7.211 7.749 0.673 1.00 1.00 C ATOM 664 C ASN A 46 -6.255 6.838 1.452 1.00 1.00 C ATOM 665 O ASN A 46 -5.111 7.193 1.737 1.00 1.00 O ATOM 666 CB ASN A 46 -7.681 6.984 -0.572 1.00 1.00 C ATOM 667 CG ASN A 46 -8.689 7.683 -1.475 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.554 8.863 -1.785 1.00 1.00 O ATOM 669 ND2 ASN A 46 -9.676 6.952 -1.962 1.00 1.00 N ATOM 0 H ASN A 46 -6.024 8.943 -0.566 1.00 1.00 H new ATOM 0 HA ASN A 46 -8.071 8.014 1.287 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.803 6.739 -1.170 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -8.117 6.040 -0.245 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -10.346 7.366 -2.610 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.768 5.973 -1.690 1.00 1.00 H new ATOM 676 N GLY A 47 -6.730 5.627 1.745 1.00 1.00 N ATOM 677 CA GLY A 47 -6.064 4.645 2.585 1.00 1.00 C ATOM 678 C GLY A 47 -4.883 3.925 1.943 1.00 1.00 C ATOM 679 O GLY A 47 -4.075 3.374 2.688 1.00 1.00 O ATOM 0 H GLY A 47 -7.626 5.295 1.387 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.715 5.143 3.490 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.797 3.900 2.894 1.00 1.00 H new ATOM 683 N ASN A 48 -4.745 3.894 0.607 1.00 1.00 N ATOM 684 CA ASN A 48 -3.590 3.237 -0.023 1.00 1.00 C ATOM 685 C ASN A 48 -2.406 4.188 0.046 1.00 1.00 C ATOM 686 O ASN A 48 -2.012 4.805 -0.949 1.00 1.00 O ATOM 687 CB ASN A 48 -3.863 2.766 -1.457 1.00 1.00 C ATOM 688 CG ASN A 48 -2.804 1.751 -1.910 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.825 1.456 -1.227 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.972 1.159 -3.072 1.00 1.00 N ATOM 0 H ASN A 48 -5.408 4.309 -0.048 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.370 2.323 0.528 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.853 2.314 -1.514 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.864 3.622 -2.132 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.296 0.467 -3.394 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.779 1.392 -3.651 1.00 1.00 H new ATOM 697 N ASN A 49 -1.886 4.374 1.255 1.00 1.00 N ATOM 698 CA ASN A 49 -0.853 5.342 1.529 1.00 1.00 C ATOM 699 C ASN A 49 0.014 4.830 2.677 1.00 1.00 C ATOM 700 O ASN A 49 -0.416 4.765 3.826 1.00 1.00 O ATOM 701 CB ASN A 49 -1.586 6.647 1.886 1.00 1.00 C ATOM 702 CG ASN A 49 -0.666 7.843 1.849 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.458 7.793 2.334 1.00 1.00 O ATOM 704 ND2 ASN A 49 -1.119 8.949 1.285 1.00 1.00 N ATOM 0 H ASN A 49 -2.180 3.845 2.076 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.187 5.511 0.683 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.410 6.802 1.189 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -2.023 6.557 2.881 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.530 9.781 1.248 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -2.058 8.971 0.887 1.00 1.00 H new ATOM 711 N PHE A 50 1.271 4.524 2.369 1.00 1.00 N ATOM 712 CA PHE A 50 2.247 3.906 3.257 1.00 1.00 C ATOM 713 C PHE A 50 3.482 4.801 3.283 1.00 1.00 C ATOM 714 O PHE A 50 3.748 5.527 2.324 1.00 1.00 O ATOM 715 CB PHE A 50 2.567 2.490 2.726 1.00 1.00 C ATOM 716 CG PHE A 50 1.388 1.539 2.838 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.422 1.489 1.811 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.207 0.758 3.996 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.725 0.690 1.954 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.056 -0.040 4.136 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.919 -0.064 3.120 1.00 1.00 C ATOM 0 H PHE A 50 1.655 4.711 1.443 1.00 1.00 H new ATOM 0 HA PHE A 50 1.870 3.803 4.275 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.874 2.559 1.683 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.412 2.081 3.281 1.00 1.00 H new ATOM 0 HD1 PHE A 50 0.565 2.068 0.910 1.00 1.00 H new ATOM 0 HD2 PHE A 50 1.952 0.771 4.778 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -1.460 0.657 1.163 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.080 -0.636 5.026 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.812 -0.660 3.238 1.00 1.00 H new ATOM 731 N HIS A 51 4.289 4.734 4.343 1.00 1.00 N ATOM 732 CA HIS A 51 5.559 5.467 4.379 1.00 1.00 C ATOM 733 C HIS A 51 6.724 4.611 3.904 1.00 1.00 C ATOM 734 O HIS A 51 7.793 5.174 3.673 1.00 1.00 O ATOM 735 CB HIS A 51 5.870 6.027 5.777 1.00 1.00 C ATOM 736 CG HIS A 51 5.176 7.327 6.111 1.00 1.00 C ATOM 737 ND1 HIS A 51 5.663 8.590 5.804 1.00 1.00 N ATOM 738 CD2 HIS A 51 4.051 7.476 6.878 1.00 1.00 C ATOM 739 CE1 HIS A 51 4.866 9.487 6.411 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.868 8.839 7.048 1.00 1.00 N ATOM 0 H HIS A 51 4.091 4.186 5.180 1.00 1.00 H new ATOM 0 HA HIS A 51 5.437 6.305 3.692 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.591 5.281 6.521 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.947 6.175 5.862 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.429 6.686 7.273 1.00 1.00 H new ATOM 0 HE1 HIS A 51 5.003 10.558 6.392 1.00 1.00 H new ATOM 0 HE2 HIS A 51 3.108 9.278 7.567 1.00 1.00 H new ATOM 749 N SER A 52 6.559 3.303 3.712 1.00 1.00 N ATOM 750 CA SER A 52 7.696 2.460 3.387 1.00 1.00 C ATOM 751 C SER A 52 7.285 1.295 2.506 1.00 1.00 C ATOM 752 O SER A 52 6.127 0.886 2.465 1.00 1.00 O ATOM 753 CB SER A 52 8.370 1.989 4.689 1.00 1.00 C ATOM 754 OG SER A 52 7.416 1.682 5.688 1.00 1.00 O ATOM 0 H SER A 52 5.665 2.816 3.775 1.00 1.00 H new ATOM 0 HA SER A 52 8.419 3.039 2.813 1.00 1.00 H new ATOM 0 HB2 SER A 52 8.981 1.109 4.486 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.042 2.766 5.053 1.00 1.00 H new ATOM 0 HG SER A 52 7.655 0.835 6.120 1.00 1.00 H new ATOM 760 N ARG A 53 8.281 0.759 1.803 1.00 1.00 N ATOM 761 CA ARG A 53 8.156 -0.442 0.993 1.00 1.00 C ATOM 762 C ARG A 53 7.781 -1.619 1.886 1.00 1.00 C ATOM 763 O ARG A 53 6.892 -2.380 1.538 1.00 1.00 O ATOM 764 CB ARG A 53 9.480 -0.660 0.266 1.00 1.00 C ATOM 765 CG ARG A 53 9.502 -1.946 -0.551 1.00 1.00 C ATOM 766 CD ARG A 53 8.452 -2.083 -1.658 1.00 1.00 C ATOM 767 NE ARG A 53 8.499 -3.460 -2.141 1.00 1.00 N ATOM 768 CZ ARG A 53 8.735 -3.945 -3.359 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.495 -3.256 -4.471 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.203 -5.179 -3.432 1.00 1.00 N ATOM 0 H ARG A 53 9.218 1.161 1.783 1.00 1.00 H new ATOM 0 HA ARG A 53 7.366 -0.343 0.249 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.671 0.187 -0.393 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.290 -0.685 0.995 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.488 -2.042 -1.005 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.384 -2.785 0.134 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.459 -1.845 -1.276 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.658 -1.385 -2.470 1.00 1.00 H new ATOM 0 HE ARG A 53 8.322 -4.168 -1.428 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.113 -2.312 -4.414 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.693 -3.672 -5.381 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.367 -5.714 -2.579 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.400 -5.597 -4.341 1.00 1.00 H new ATOM 784 N GLU A 54 8.482 -1.727 3.011 1.00 1.00 N ATOM 785 CA GLU A 54 8.285 -2.666 4.102 1.00 1.00 C ATOM 786 C GLU A 54 6.830 -2.753 4.535 1.00 1.00 C ATOM 787 O GLU A 54 6.192 -3.775 4.295 1.00 1.00 O ATOM 788 CB GLU A 54 9.258 -2.196 5.201 1.00 1.00 C ATOM 789 CG GLU A 54 9.006 -2.600 6.666 1.00 1.00 C ATOM 790 CD GLU A 54 8.152 -1.554 7.409 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.125 -0.381 6.951 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.459 -1.931 8.368 1.00 1.00 O ATOM 0 H GLU A 54 9.269 -1.105 3.195 1.00 1.00 H new ATOM 0 HA GLU A 54 8.504 -3.695 3.818 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.252 -2.553 4.931 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.290 -1.107 5.164 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.503 -3.567 6.695 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.960 -2.721 7.179 1.00 1.00 H new ATOM 799 N SER A 55 6.310 -1.667 5.096 1.00 1.00 N ATOM 800 CA SER A 55 4.962 -1.652 5.669 1.00 1.00 C ATOM 801 C SER A 55 3.918 -2.037 4.617 1.00 1.00 C ATOM 802 O SER A 55 2.996 -2.809 4.876 1.00 1.00 O ATOM 803 CB SER A 55 4.664 -0.285 6.307 1.00 1.00 C ATOM 804 OG SER A 55 4.897 0.814 5.433 1.00 1.00 O ATOM 0 H SER A 55 6.803 -0.777 5.168 1.00 1.00 H new ATOM 0 HA SER A 55 4.909 -2.400 6.460 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.624 -0.265 6.634 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.281 -0.167 7.198 1.00 1.00 H new ATOM 0 HG SER A 55 5.722 1.273 5.697 1.00 1.00 H new ATOM 810 N CYS A 56 4.104 -1.516 3.408 1.00 1.00 N ATOM 811 CA CYS A 56 3.220 -1.740 2.289 1.00 1.00 C ATOM 812 C CYS A 56 3.218 -3.185 1.845 1.00 1.00 C ATOM 813 O CYS A 56 2.146 -3.749 1.645 1.00 1.00 O ATOM 814 CB CYS A 56 3.707 -0.848 1.146 1.00 1.00 C ATOM 815 SG CYS A 56 2.519 -0.559 -0.175 1.00 1.00 S ATOM 0 H CYS A 56 4.895 -0.913 3.183 1.00 1.00 H new ATOM 0 HA CYS A 56 2.198 -1.501 2.581 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.003 0.115 1.561 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.601 -1.297 0.714 1.00 1.00 H new ATOM 820 N GLU A 57 4.396 -3.781 1.669 1.00 1.00 N ATOM 821 CA GLU A 57 4.427 -5.199 1.349 1.00 1.00 C ATOM 822 C GLU A 57 3.872 -6.027 2.499 1.00 1.00 C ATOM 823 O GLU A 57 3.247 -7.044 2.215 1.00 1.00 O ATOM 824 CB GLU A 57 5.794 -5.710 0.867 1.00 1.00 C ATOM 825 CG GLU A 57 5.995 -5.393 -0.623 1.00 1.00 C ATOM 826 CD GLU A 57 7.143 -6.195 -1.245 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.319 -5.897 -0.928 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.890 -6.995 -2.175 1.00 1.00 O ATOM 0 H GLU A 57 5.305 -3.324 1.739 1.00 1.00 H new ATOM 0 HA GLU A 57 3.772 -5.327 0.487 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.588 -5.248 1.453 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.864 -6.786 1.028 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.073 -5.606 -1.164 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.195 -4.328 -0.741 1.00 1.00 H new ATOM 835 N ASP A 58 4.051 -5.658 3.776 1.00 1.00 N ATOM 836 CA ASP A 58 3.377 -6.436 4.819 1.00 1.00 C ATOM 837 C ASP A 58 1.858 -6.291 4.719 1.00 1.00 C ATOM 838 O ASP A 58 1.163 -7.261 5.036 1.00 1.00 O ATOM 839 CB ASP A 58 3.911 -6.241 6.240 1.00 1.00 C ATOM 840 CG ASP A 58 3.496 -7.455 7.094 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.844 -8.604 6.713 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.806 -7.283 8.121 1.00 1.00 O ATOM 0 H ASP A 58 4.621 -4.875 4.097 1.00 1.00 H new ATOM 0 HA ASP A 58 3.632 -7.475 4.610 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.996 -6.142 6.226 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.513 -5.322 6.671 1.00 1.00 H new ATOM 847 N ALA A 59 1.331 -5.151 4.229 1.00 1.00 N ATOM 848 CA ALA A 59 -0.103 -5.047 3.990 1.00 1.00 C ATOM 849 C ALA A 59 -0.468 -5.973 2.819 1.00 1.00 C ATOM 850 O ALA A 59 -1.194 -6.949 3.013 1.00 1.00 O ATOM 851 CB ALA A 59 -0.521 -3.592 3.744 1.00 1.00 C ATOM 0 H ALA A 59 1.869 -4.315 3.999 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.655 -5.367 4.874 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.596 -3.547 3.569 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.270 -2.989 4.616 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.005 -3.205 2.872 1.00 1.00 H new ATOM 857 N CYS A 60 0.064 -5.696 1.622 1.00 1.00 N ATOM 858 CA CYS A 60 -0.195 -6.431 0.395 1.00 1.00 C ATOM 859 C CYS A 60 1.132 -6.780 -0.307 1.00 1.00 C ATOM 860 O CYS A 60 1.804 -5.908 -0.858 1.00 1.00 O ATOM 861 CB CYS A 60 -1.174 -5.658 -0.481 1.00 1.00 C ATOM 862 SG CYS A 60 -2.870 -5.769 0.157 1.00 1.00 S ATOM 0 H CYS A 60 0.712 -4.920 1.485 1.00 1.00 H new ATOM 0 HA CYS A 60 -0.676 -7.383 0.620 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.871 -4.612 -0.531 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.141 -6.049 -1.498 1.00 1.00 H new