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 51 HIS : no HD1:sc= -0.0894 X(o=3.6,f=3.6) USER MOD Set 1.2: A 52 SER OG : rot 146:sc= 2.35 USER MOD Set 1.3: A 55 SER OG : rot -65:sc= 1.31 USER MOD Set 2.1: A 29 SER OG : rot 162:sc= 1.19 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 2 K(o=3.2,f=-10!) USER MOD Single : A 16 GLN : amide:sc= 0.28 K(o=0.28,f=-2.7!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.09 K(o=1.1,f=-1.3e-05) USER MOD Single : A 34 GLN : amide:sc= 0.426 K(o=0.43,f=-8.9!) USER MOD Single : A 40 TYR OH : rot -43:sc= 0.966 USER MOD Single : A 46 ASN : amide:sc= -0.261 K(o=-0.26,f=-0.79) USER MOD Single : A 48 ASN : amide:sc= 0.767 K(o=0.77,f=-9.2!) USER MOD Single : A 49 ASN : amide:sc= 1.25 K(o=1.2,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.977 -0.999 1.108 1.00 1.00 N ATOM 115 CA ALA A 9 -7.442 0.271 0.634 1.00 1.00 C ATOM 116 C ALA A 9 -6.225 0.032 -0.250 1.00 1.00 C ATOM 117 O ALA A 9 -6.104 0.672 -1.282 1.00 1.00 O ATOM 118 CB ALA A 9 -6.975 1.144 1.806 1.00 1.00 C ATOM 0 HA ALA A 9 -8.240 0.769 0.083 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.580 2.085 1.424 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.817 1.346 2.468 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -6.195 0.622 2.360 1.00 1.00 H new ATOM 124 N CYS A 10 -5.335 -0.883 0.123 1.00 1.00 N ATOM 125 CA CYS A 10 -4.076 -1.106 -0.569 1.00 1.00 C ATOM 126 C CYS A 10 -4.291 -1.574 -2.009 1.00 1.00 C ATOM 127 O CYS A 10 -3.458 -1.330 -2.877 1.00 1.00 O ATOM 128 CB CYS A 10 -3.249 -2.114 0.226 1.00 1.00 C ATOM 129 SG CYS A 10 -3.857 -3.812 0.144 1.00 1.00 S ATOM 0 H CYS A 10 -5.473 -1.497 0.926 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.536 -0.162 -0.633 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.222 -2.091 -0.139 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.223 -1.801 1.270 1.00 1.00 H new ATOM 134 N VAL A 11 -5.395 -2.260 -2.277 1.00 1.00 N ATOM 135 CA VAL A 11 -5.727 -2.770 -3.593 1.00 1.00 C ATOM 136 C VAL A 11 -6.180 -1.584 -4.479 1.00 1.00 C ATOM 137 O VAL A 11 -5.950 -1.586 -5.689 1.00 1.00 O ATOM 138 CB VAL A 11 -6.757 -3.905 -3.401 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.045 -4.668 -4.690 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.295 -4.958 -2.371 1.00 1.00 C ATOM 0 H VAL A 11 -6.096 -2.479 -1.569 1.00 1.00 H new ATOM 0 HA VAL A 11 -4.884 -3.212 -4.124 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.652 -3.390 -3.053 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -7.775 -5.453 -4.493 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -7.442 -3.982 -5.438 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -6.123 -5.115 -5.062 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.056 -5.732 -2.275 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -5.360 -5.408 -2.705 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.142 -4.479 -1.404 1.00 1.00 H new ATOM 150 N LEU A 12 -6.739 -0.532 -3.869 1.00 1.00 N ATOM 151 CA LEU A 12 -7.117 0.733 -4.479 1.00 1.00 C ATOM 152 C LEU A 12 -5.910 1.556 -4.903 1.00 1.00 C ATOM 153 O LEU A 12 -5.048 1.843 -4.074 1.00 1.00 O ATOM 154 CB LEU A 12 -8.091 1.485 -3.565 1.00 1.00 C ATOM 155 CG LEU A 12 -8.262 3.011 -3.670 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.799 3.522 -5.013 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.231 3.429 -2.556 1.00 1.00 C ATOM 0 H LEU A 12 -6.950 -0.551 -2.871 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.645 0.528 -5.410 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.076 1.043 -3.716 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.798 1.267 -2.538 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.269 3.451 -3.577 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.882 4.608 -4.982 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.116 3.233 -5.812 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.781 3.088 -5.201 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.383 4.508 -2.592 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.186 2.923 -2.696 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.813 3.153 -1.588 1.00 1.00 H new ATOM 169 N PRO A 13 -5.844 1.967 -6.180 1.00 1.00 N ATOM 170 CA PRO A 13 -4.814 2.859 -6.685 1.00 1.00 C ATOM 171 C PRO A 13 -4.638 4.115 -5.818 1.00 1.00 C ATOM 172 O PRO A 13 -5.556 4.577 -5.138 1.00 1.00 O ATOM 173 CB PRO A 13 -5.245 3.223 -8.107 1.00 1.00 C ATOM 174 CG PRO A 13 -6.134 2.054 -8.542 1.00 1.00 C ATOM 175 CD PRO A 13 -6.751 1.553 -7.239 1.00 1.00 C ATOM 0 HA PRO A 13 -3.841 2.368 -6.665 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -5.790 4.167 -8.129 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.385 3.336 -8.767 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.900 2.376 -9.248 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -5.554 1.274 -9.035 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.744 1.976 -7.090 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.865 0.469 -7.253 1.00 1.00 H new ATOM 183 N ALA A 14 -3.438 4.688 -5.879 1.00 1.00 N ATOM 184 CA ALA A 14 -3.077 5.865 -5.105 1.00 1.00 C ATOM 185 C ALA A 14 -3.645 7.135 -5.747 1.00 1.00 C ATOM 186 O ALA A 14 -3.906 7.171 -6.949 1.00 1.00 O ATOM 187 CB ALA A 14 -1.552 5.952 -5.016 1.00 1.00 C ATOM 0 H ALA A 14 -2.685 4.342 -6.474 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.500 5.779 -4.104 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.271 6.832 -4.437 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.164 5.058 -4.528 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.133 6.029 -6.019 1.00 1.00 H new ATOM 193 N VAL A 15 -3.729 8.206 -4.960 1.00 1.00 N ATOM 194 CA VAL A 15 -4.129 9.549 -5.368 1.00 1.00 C ATOM 195 C VAL A 15 -3.130 10.506 -4.723 1.00 1.00 C ATOM 196 O VAL A 15 -2.612 10.230 -3.642 1.00 1.00 O ATOM 197 CB VAL A 15 -5.584 9.805 -4.915 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.008 11.281 -4.884 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.569 9.033 -5.806 1.00 1.00 C ATOM 0 H VAL A 15 -3.507 8.156 -3.966 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.115 9.688 -6.449 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.613 9.451 -3.884 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.044 11.355 -4.554 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.367 11.829 -4.194 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.914 11.708 -5.883 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.589 9.225 -5.472 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.458 9.360 -6.840 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.360 7.965 -5.739 1.00 1.00 H new ATOM 209 N GLN A 16 -2.862 11.628 -5.392 1.00 1.00 N ATOM 210 CA GLN A 16 -1.948 12.646 -4.882 1.00 1.00 C ATOM 211 C GLN A 16 -2.608 13.420 -3.745 1.00 1.00 C ATOM 212 O GLN A 16 -2.064 13.501 -2.649 1.00 1.00 O ATOM 213 CB GLN A 16 -1.525 13.663 -5.956 1.00 1.00 C ATOM 214 CG GLN A 16 -0.902 13.102 -7.234 1.00 1.00 C ATOM 215 CD GLN A 16 -0.246 14.260 -7.977 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.916 15.182 -8.447 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.074 14.286 -8.014 1.00 1.00 N ATOM 0 H GLN A 16 -3.271 11.854 -6.298 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.061 12.113 -4.540 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.402 14.247 -6.235 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.812 14.354 -5.506 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.166 12.335 -6.995 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.663 12.631 -7.856 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.611 13.513 -7.620 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.557 15.079 -8.437 1.00 1.00 H new ATOM 226 N GLY A 17 -3.768 13.996 -4.049 1.00 1.00 N ATOM 227 CA GLY A 17 -4.540 14.891 -3.212 1.00 1.00 C ATOM 228 C GLY A 17 -4.646 16.245 -3.911 1.00 1.00 C ATOM 229 O GLY A 17 -4.000 16.455 -4.949 1.00 1.00 O ATOM 0 H GLY A 17 -4.219 13.834 -4.950 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.533 14.479 -3.034 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.062 15.004 -2.239 1.00 1.00 H new ATOM 233 N PRO A 18 -5.463 17.168 -3.385 1.00 1.00 N ATOM 234 CA PRO A 18 -5.706 18.453 -4.027 1.00 1.00 C ATOM 235 C PRO A 18 -4.444 19.325 -4.028 1.00 1.00 C ATOM 236 O PRO A 18 -4.178 20.029 -5.003 1.00 1.00 O ATOM 237 CB PRO A 18 -6.876 19.081 -3.259 1.00 1.00 C ATOM 238 CG PRO A 18 -6.873 18.384 -1.897 1.00 1.00 C ATOM 239 CD PRO A 18 -6.268 17.009 -2.183 1.00 1.00 C ATOM 0 HA PRO A 18 -5.960 18.346 -5.081 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.746 20.158 -3.152 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.820 18.925 -3.781 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.280 18.936 -1.168 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.881 18.299 -1.490 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.657 16.670 -1.346 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -7.048 16.263 -2.332 1.00 1.00 H new ATOM 247 N CYS A 19 -3.632 19.257 -2.971 1.00 1.00 N ATOM 248 CA CYS A 19 -2.404 20.029 -2.855 1.00 1.00 C ATOM 249 C CYS A 19 -1.400 19.613 -3.925 1.00 1.00 C ATOM 250 O CYS A 19 -1.445 18.509 -4.466 1.00 1.00 O ATOM 251 CB CYS A 19 -1.780 19.852 -1.469 1.00 1.00 C ATOM 252 SG CYS A 19 -2.964 20.011 -0.122 1.00 1.00 S ATOM 0 H CYS A 19 -3.815 18.657 -2.166 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.658 21.079 -2.997 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.309 18.871 -1.414 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.991 20.592 -1.338 1.00 1.00 H new ATOM 257 N ARG A 20 -0.468 20.524 -4.187 1.00 1.00 N ATOM 258 CA ARG A 20 0.670 20.379 -5.100 1.00 1.00 C ATOM 259 C ARG A 20 2.022 20.273 -4.387 1.00 1.00 C ATOM 260 O ARG A 20 3.070 20.317 -5.025 1.00 1.00 O ATOM 261 CB ARG A 20 0.658 21.441 -6.208 1.00 1.00 C ATOM 262 CG ARG A 20 -0.234 21.206 -7.449 1.00 1.00 C ATOM 263 CD ARG A 20 -1.753 21.002 -7.311 1.00 1.00 C ATOM 264 NE ARG A 20 -2.156 19.623 -6.976 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.033 18.494 -7.683 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.635 18.521 -8.954 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.293 17.321 -7.124 1.00 1.00 N ATOM 0 H ARG A 20 -0.485 21.442 -3.742 1.00 1.00 H new ATOM 0 HA ARG A 20 0.538 19.414 -5.590 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.356 22.386 -5.757 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.683 21.568 -6.556 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.086 22.057 -8.113 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.160 20.329 -7.963 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -2.129 21.675 -6.540 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.232 21.290 -8.247 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.597 19.513 -6.063 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.419 19.412 -9.402 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -1.546 17.651 -9.479 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.589 17.275 -6.149 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.197 16.464 -7.669 1.00 1.00 H new ATOM 281 N GLY A 21 2.005 20.242 -3.060 1.00 1.00 N ATOM 282 CA GLY A 21 3.219 19.985 -2.289 1.00 1.00 C ATOM 283 C GLY A 21 3.476 18.493 -2.544 1.00 1.00 C ATOM 284 O GLY A 21 2.507 17.771 -2.778 1.00 1.00 O ATOM 0 H GLY A 21 1.169 20.391 -2.496 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.051 20.602 -2.628 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.077 20.195 -1.229 1.00 1.00 H new ATOM 288 N TRP A 22 4.709 17.994 -2.458 1.00 1.00 N ATOM 289 CA TRP A 22 5.010 16.618 -2.831 1.00 1.00 C ATOM 290 C TRP A 22 5.696 15.883 -1.686 1.00 1.00 C ATOM 291 O TRP A 22 6.872 16.103 -1.406 1.00 1.00 O ATOM 292 CB TRP A 22 5.849 16.605 -4.116 1.00 1.00 C ATOM 293 CG TRP A 22 5.274 17.292 -5.330 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.985 18.098 -6.152 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.914 17.277 -5.883 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.177 18.577 -7.161 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.890 18.097 -7.051 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.685 16.678 -5.519 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.728 18.295 -7.817 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.513 16.873 -6.269 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.539 17.661 -7.429 1.00 1.00 C ATOM 0 H TRP A 22 5.516 18.526 -2.132 1.00 1.00 H new ATOM 0 HA TRP A 22 4.081 16.085 -3.031 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.812 17.065 -3.894 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.045 15.566 -4.379 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.033 18.332 -6.035 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.493 19.208 -7.897 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.647 16.053 -4.639 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.751 18.927 -8.693 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.588 16.414 -5.951 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.645 17.779 -8.023 1.00 1.00 H new ATOM 312 N GLU A 23 4.927 15.023 -1.035 1.00 1.00 N ATOM 313 CA GLU A 23 5.326 14.097 0.015 1.00 1.00 C ATOM 314 C GLU A 23 5.513 12.712 -0.645 1.00 1.00 C ATOM 315 O GLU A 23 4.564 12.203 -1.243 1.00 1.00 O ATOM 316 CB GLU A 23 4.219 14.111 1.094 1.00 1.00 C ATOM 317 CG GLU A 23 4.315 13.014 2.160 1.00 1.00 C ATOM 318 CD GLU A 23 5.466 13.099 3.159 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.469 13.781 2.880 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.302 12.427 4.208 1.00 1.00 O ATOM 0 H GLU A 23 3.931 14.949 -1.243 1.00 1.00 H new ATOM 0 HA GLU A 23 6.263 14.368 0.501 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.237 15.080 1.593 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.252 14.026 0.598 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.381 13.009 2.723 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.384 12.054 1.649 1.00 1.00 H new ATOM 327 N PRO A 24 6.700 12.083 -0.623 1.00 1.00 N ATOM 328 CA PRO A 24 6.893 10.720 -1.125 1.00 1.00 C ATOM 329 C PRO A 24 6.278 9.712 -0.149 1.00 1.00 C ATOM 330 O PRO A 24 6.618 9.678 1.034 1.00 1.00 O ATOM 331 CB PRO A 24 8.410 10.557 -1.244 1.00 1.00 C ATOM 332 CG PRO A 24 8.966 11.484 -0.161 1.00 1.00 C ATOM 333 CD PRO A 24 7.949 12.624 -0.105 1.00 1.00 C ATOM 0 HA PRO A 24 6.406 10.544 -2.084 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.715 9.523 -1.080 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.766 10.841 -2.234 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.050 10.974 0.799 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.961 11.847 -0.417 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.823 12.983 0.916 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.283 13.472 -0.702 1.00 1.00 H new ATOM 341 N ARG A 25 5.391 8.845 -0.642 1.00 1.00 N ATOM 342 CA ARG A 25 4.812 7.748 0.139 1.00 1.00 C ATOM 343 C ARG A 25 4.931 6.452 -0.641 1.00 1.00 C ATOM 344 O ARG A 25 5.421 6.454 -1.769 1.00 1.00 O ATOM 345 CB ARG A 25 3.355 8.076 0.515 1.00 1.00 C ATOM 346 CG ARG A 25 3.242 9.250 1.490 1.00 1.00 C ATOM 347 CD ARG A 25 3.818 8.935 2.878 1.00 1.00 C ATOM 348 NE ARG A 25 3.766 10.103 3.773 1.00 1.00 N ATOM 349 CZ ARG A 25 2.733 10.566 4.483 1.00 1.00 C ATOM 350 NH1 ARG A 25 1.561 9.933 4.496 1.00 1.00 N ATOM 351 NH2 ARG A 25 2.893 11.682 5.184 1.00 1.00 N ATOM 0 H ARG A 25 5.051 8.884 -1.603 1.00 1.00 H new ATOM 0 HA ARG A 25 5.361 7.623 1.072 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.794 8.307 -0.391 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.893 7.195 0.960 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.763 10.112 1.074 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.194 9.530 1.593 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.261 8.111 3.324 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.851 8.602 2.775 1.00 1.00 H new ATOM 0 HE ARG A 25 4.635 10.629 3.863 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.438 9.076 3.956 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.786 10.305 5.046 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.790 12.167 5.173 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.119 12.054 5.734 1.00 1.00 H new ATOM 365 N TRP A 26 4.506 5.340 -0.051 1.00 1.00 N ATOM 366 CA TRP A 26 4.478 4.037 -0.698 1.00 1.00 C ATOM 367 C TRP A 26 3.027 3.618 -0.884 1.00 1.00 C ATOM 368 O TRP A 26 2.220 3.879 0.001 1.00 1.00 O ATOM 369 CB TRP A 26 5.257 3.047 0.175 1.00 1.00 C ATOM 370 CG TRP A 26 6.735 3.161 0.001 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.559 4.046 0.605 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.557 2.429 -0.944 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.840 3.896 0.108 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.887 2.931 -0.880 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.289 1.403 -1.868 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.909 2.424 -1.701 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.269 0.982 -2.773 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.588 1.444 -2.656 1.00 1.00 C ATOM 0 H TRP A 26 4.165 5.321 0.910 1.00 1.00 H new ATOM 0 HA TRP A 26 4.948 4.065 -1.681 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.005 3.216 1.222 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.944 2.031 -0.068 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.262 4.760 1.359 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.648 4.430 0.430 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.316 0.935 -1.879 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.923 2.781 -1.600 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.008 0.297 -3.566 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.358 1.046 -3.300 1.00 1.00 H new ATOM 389 N ALA A 27 2.684 2.991 -2.010 1.00 1.00 N ATOM 390 CA ALA A 27 1.356 2.433 -2.235 1.00 1.00 C ATOM 391 C ALA A 27 1.492 1.069 -2.886 1.00 1.00 C ATOM 392 O ALA A 27 2.417 0.845 -3.679 1.00 1.00 O ATOM 393 CB ALA A 27 0.484 3.342 -3.111 1.00 1.00 C ATOM 0 H ALA A 27 3.324 2.857 -2.793 1.00 1.00 H new ATOM 0 HA ALA A 27 0.862 2.346 -1.268 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.495 2.883 -3.250 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.365 4.310 -2.625 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.961 3.479 -4.081 1.00 1.00 H new ATOM 399 N TYR A 28 0.558 0.179 -2.570 1.00 1.00 N ATOM 400 CA TYR A 28 0.468 -1.129 -3.190 1.00 1.00 C ATOM 401 C TYR A 28 -0.316 -1.040 -4.487 1.00 1.00 C ATOM 402 O TYR A 28 -1.231 -0.231 -4.621 1.00 1.00 O ATOM 403 CB TYR A 28 -0.229 -2.124 -2.269 1.00 1.00 C ATOM 404 CG TYR A 28 -0.351 -3.501 -2.900 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.796 -4.201 -3.325 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.622 -4.054 -3.136 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.677 -5.443 -3.967 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.754 -5.296 -3.773 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.601 -5.994 -4.183 1.00 1.00 C ATOM 410 OH TYR A 28 -0.719 -7.240 -4.697 1.00 1.00 O ATOM 0 H TYR A 28 -0.163 0.351 -1.869 1.00 1.00 H new ATOM 0 HA TYR A 28 1.484 -1.472 -3.388 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.326 -2.202 -1.334 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.222 -1.751 -2.019 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.775 -3.778 -3.155 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.505 -3.517 -2.824 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.560 -5.973 -4.293 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.734 -5.715 -3.948 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.668 -7.470 -4.782 1.00 1.00 H new ATOM 420 N SER A 29 0.195 -1.639 -5.551 1.00 1.00 N ATOM 421 CA SER A 29 -0.521 -1.752 -6.801 1.00 1.00 C ATOM 422 C SER A 29 -0.749 -3.230 -7.114 1.00 1.00 C ATOM 423 O SER A 29 0.233 -3.888 -7.466 1.00 1.00 O ATOM 424 CB SER A 29 0.241 -0.909 -7.801 1.00 1.00 C ATOM 425 OG SER A 29 -0.073 0.427 -7.441 1.00 1.00 O ATOM 0 H SER A 29 1.123 -2.061 -5.566 1.00 1.00 H new ATOM 0 HA SER A 29 -1.536 -1.355 -6.801 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.313 -1.095 -7.744 1.00 1.00 H new ATOM 0 HB3 SER A 29 -0.067 -1.129 -8.823 1.00 1.00 H new ATOM 0 HG SER A 29 0.588 1.035 -7.833 1.00 1.00 H new ATOM 431 N PRO A 30 -1.994 -3.746 -7.117 1.00 1.00 N ATOM 432 CA PRO A 30 -2.254 -5.120 -7.529 1.00 1.00 C ATOM 433 C PRO A 30 -1.991 -5.275 -9.029 1.00 1.00 C ATOM 434 O PRO A 30 -1.444 -6.285 -9.456 1.00 1.00 O ATOM 435 CB PRO A 30 -3.714 -5.400 -7.166 1.00 1.00 C ATOM 436 CG PRO A 30 -4.355 -4.015 -7.215 1.00 1.00 C ATOM 437 CD PRO A 30 -3.238 -3.092 -6.730 1.00 1.00 C ATOM 0 HA PRO A 30 -1.599 -5.834 -7.030 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.181 -6.085 -7.873 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -3.804 -5.851 -6.178 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.680 -3.758 -8.223 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.233 -3.955 -6.572 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.320 -2.105 -7.185 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.287 -2.951 -5.650 1.00 1.00 H new ATOM 445 N LEU A 31 -2.288 -4.240 -9.826 1.00 1.00 N ATOM 446 CA LEU A 31 -2.055 -4.209 -11.264 1.00 1.00 C ATOM 447 C LEU A 31 -0.560 -4.215 -11.608 1.00 1.00 C ATOM 448 O LEU A 31 -0.198 -4.520 -12.739 1.00 1.00 O ATOM 449 CB LEU A 31 -2.741 -2.984 -11.888 1.00 1.00 C ATOM 450 CG LEU A 31 -4.271 -2.938 -11.673 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.641 -1.857 -10.646 1.00 1.00 C ATOM 452 CD2 LEU A 31 -5.013 -2.659 -12.983 1.00 1.00 C ATOM 0 H LEU A 31 -2.708 -3.381 -9.472 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.488 -5.117 -11.683 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.299 -2.081 -11.468 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -2.535 -2.972 -12.958 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.573 -3.917 -11.300 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.722 -1.840 -10.509 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.158 -2.078 -9.694 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -4.306 -0.884 -11.005 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -6.086 -2.634 -12.795 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -4.692 -1.698 -13.385 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -4.789 -3.447 -13.703 1.00 1.00 H new ATOM 464 N LEU A 32 0.306 -3.847 -10.658 1.00 1.00 N ATOM 465 CA LEU A 32 1.764 -3.930 -10.790 1.00 1.00 C ATOM 466 C LEU A 32 2.294 -5.136 -10.012 1.00 1.00 C ATOM 467 O LEU A 32 3.494 -5.402 -10.026 1.00 1.00 O ATOM 468 CB LEU A 32 2.399 -2.647 -10.248 1.00 1.00 C ATOM 469 CG LEU A 32 2.322 -1.476 -11.246 1.00 1.00 C ATOM 470 CD1 LEU A 32 2.659 -0.154 -10.543 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.289 -1.657 -12.424 1.00 1.00 C ATOM 0 H LEU A 32 0.006 -3.475 -9.757 1.00 1.00 H new ATOM 0 HA LEU A 32 2.022 -4.048 -11.843 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.899 -2.363 -9.322 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.443 -2.840 -10.001 1.00 1.00 H new ATOM 0 HG LEU A 32 1.302 -1.457 -11.630 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.601 0.665 -11.260 1.00 1.00 H new ATOM 0 HD12 LEU A 32 1.948 0.020 -9.735 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.668 -0.206 -10.134 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.200 -0.808 -13.102 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.311 -1.717 -12.050 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.044 -2.575 -12.958 1.00 1.00 H new ATOM 483 N GLN A 33 1.400 -5.828 -9.303 1.00 1.00 N ATOM 484 CA GLN A 33 1.626 -6.947 -8.418 1.00 1.00 C ATOM 485 C GLN A 33 2.703 -6.608 -7.376 1.00 1.00 C ATOM 486 O GLN A 33 3.439 -7.501 -6.949 1.00 1.00 O ATOM 487 CB GLN A 33 1.929 -8.179 -9.301 1.00 1.00 C ATOM 488 CG GLN A 33 1.680 -9.494 -8.559 1.00 1.00 C ATOM 489 CD GLN A 33 2.877 -10.448 -8.538 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.802 -11.576 -9.010 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.990 -10.048 -7.949 1.00 1.00 N ATOM 0 H GLN A 33 0.410 -5.587 -9.346 1.00 1.00 H new ATOM 0 HA GLN A 33 0.747 -7.182 -7.818 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.308 -8.145 -10.196 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.967 -8.141 -9.632 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.394 -9.268 -7.532 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.834 -10.003 -9.021 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.050 -9.108 -7.557 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.789 -10.679 -7.887 1.00 1.00 H new ATOM 500 N GLN A 34 2.844 -5.334 -6.978 1.00 1.00 N ATOM 501 CA GLN A 34 3.943 -4.937 -6.101 1.00 1.00 C ATOM 502 C GLN A 34 3.664 -3.552 -5.512 1.00 1.00 C ATOM 503 O GLN A 34 2.814 -2.808 -6.017 1.00 1.00 O ATOM 504 CB GLN A 34 5.196 -4.854 -6.996 1.00 1.00 C ATOM 505 CG GLN A 34 6.549 -4.966 -6.291 1.00 1.00 C ATOM 506 CD GLN A 34 7.736 -4.969 -7.257 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.788 -4.414 -6.953 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.637 -5.603 -8.416 1.00 1.00 N ATOM 0 H GLN A 34 2.218 -4.575 -7.248 1.00 1.00 H new ATOM 0 HA GLN A 34 4.069 -5.644 -5.281 1.00 1.00 H new ATOM 0 HB2 GLN A 34 5.134 -5.645 -7.743 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.169 -3.906 -7.533 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.658 -4.134 -5.595 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.568 -5.881 -5.700 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.764 -6.065 -8.672 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.433 -5.629 -9.053 1.00 1.00 H new ATOM 517 N CYS A 35 4.425 -3.165 -4.491 1.00 1.00 N ATOM 518 CA CYS A 35 4.360 -1.821 -3.925 1.00 1.00 C ATOM 519 C CYS A 35 5.400 -0.938 -4.596 1.00 1.00 C ATOM 520 O CYS A 35 6.509 -1.369 -4.929 1.00 1.00 O ATOM 521 CB CYS A 35 4.603 -1.798 -2.419 1.00 1.00 C ATOM 522 SG CYS A 35 3.258 -2.440 -1.400 1.00 1.00 S ATOM 0 H CYS A 35 5.103 -3.774 -4.033 1.00 1.00 H new ATOM 0 HA CYS A 35 3.350 -1.452 -4.105 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.503 -2.375 -2.206 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.804 -0.770 -2.117 1.00 1.00 H new ATOM 527 N HIS A 36 5.069 0.343 -4.727 1.00 1.00 N ATOM 528 CA HIS A 36 5.917 1.335 -5.386 1.00 1.00 C ATOM 529 C HIS A 36 5.841 2.690 -4.671 1.00 1.00 C ATOM 530 O HIS A 36 4.815 2.970 -4.047 1.00 1.00 O ATOM 531 CB HIS A 36 5.496 1.451 -6.866 1.00 1.00 C ATOM 532 CG HIS A 36 4.105 2.007 -7.089 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.754 3.344 -6.987 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.973 1.299 -7.395 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.431 3.447 -7.198 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.949 2.221 -7.460 1.00 1.00 N ATOM 0 H HIS A 36 4.193 0.728 -4.374 1.00 1.00 H new ATOM 0 HA HIS A 36 6.957 1.012 -5.337 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.214 2.087 -7.384 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.555 0.464 -7.324 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.390 4.116 -6.787 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.897 0.233 -7.553 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.854 4.359 -7.163 1.00 1.00 H new ATOM 545 N PRO A 37 6.881 3.543 -4.757 1.00 1.00 N ATOM 546 CA PRO A 37 6.810 4.900 -4.222 1.00 1.00 C ATOM 547 C PRO A 37 5.765 5.687 -5.025 1.00 1.00 C ATOM 548 O PRO A 37 5.467 5.310 -6.166 1.00 1.00 O ATOM 549 CB PRO A 37 8.196 5.527 -4.425 1.00 1.00 C ATOM 550 CG PRO A 37 9.111 4.361 -4.792 1.00 1.00 C ATOM 551 CD PRO A 37 8.175 3.306 -5.376 1.00 1.00 C ATOM 0 HA PRO A 37 6.531 4.908 -3.168 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.177 6.277 -5.216 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.539 6.027 -3.519 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.868 4.664 -5.516 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.640 3.982 -3.918 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.113 3.395 -6.461 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.535 2.300 -5.159 1.00 1.00 H new ATOM 559 N PHE A 38 5.229 6.790 -4.505 1.00 1.00 N ATOM 560 CA PHE A 38 4.335 7.651 -5.263 1.00 1.00 C ATOM 561 C PHE A 38 4.423 9.060 -4.704 1.00 1.00 C ATOM 562 O PHE A 38 4.878 9.261 -3.578 1.00 1.00 O ATOM 563 CB PHE A 38 2.893 7.113 -5.278 1.00 1.00 C ATOM 564 CG PHE A 38 2.054 7.319 -4.028 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.189 6.459 -2.921 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.067 8.322 -4.004 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.312 6.579 -1.828 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.195 8.434 -2.910 1.00 1.00 C ATOM 569 CZ PHE A 38 0.307 7.555 -1.825 1.00 1.00 C ATOM 0 H PHE A 38 5.403 7.107 -3.551 1.00 1.00 H new ATOM 0 HA PHE A 38 4.649 7.667 -6.307 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.370 7.577 -6.114 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.935 6.043 -5.482 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.965 5.708 -2.911 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.980 9.010 -4.832 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.414 5.913 -0.984 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.565 9.201 -2.905 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.377 7.629 -0.992 1.00 1.00 H new ATOM 579 N VAL A 39 3.999 10.024 -5.516 1.00 1.00 N ATOM 580 CA VAL A 39 3.924 11.413 -5.118 1.00 1.00 C ATOM 581 C VAL A 39 2.537 11.601 -4.513 1.00 1.00 C ATOM 582 O VAL A 39 1.530 11.492 -5.217 1.00 1.00 O ATOM 583 CB VAL A 39 4.181 12.313 -6.344 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.048 13.786 -5.964 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.583 12.078 -6.931 1.00 1.00 C ATOM 0 H VAL A 39 3.697 9.854 -6.475 1.00 1.00 H new ATOM 0 HA VAL A 39 4.679 11.690 -4.382 1.00 1.00 H new ATOM 0 HB VAL A 39 3.435 12.054 -7.095 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.233 14.406 -6.841 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.042 13.976 -5.591 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.775 14.029 -5.189 1.00 1.00 H new ATOM 0 HG21 VAL A 39 5.730 12.728 -7.793 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.336 12.301 -6.175 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.678 11.037 -7.241 1.00 1.00 H new ATOM 595 N TYR A 40 2.505 11.871 -3.218 1.00 1.00 N ATOM 596 CA TYR A 40 1.343 12.213 -2.422 1.00 1.00 C ATOM 597 C TYR A 40 1.462 13.711 -2.099 1.00 1.00 C ATOM 598 O TYR A 40 2.516 14.303 -2.338 1.00 1.00 O ATOM 599 CB TYR A 40 1.371 11.295 -1.192 1.00 1.00 C ATOM 600 CG TYR A 40 0.416 11.623 -0.076 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.973 11.674 -0.291 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.943 11.903 1.192 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.825 12.031 0.766 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.098 12.211 2.260 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.298 12.273 2.052 1.00 1.00 C ATOM 606 OH TYR A 40 -2.120 12.583 3.081 1.00 1.00 O ATOM 0 H TYR A 40 3.356 11.855 -2.656 1.00 1.00 H new ATOM 0 HA TYR A 40 0.383 12.063 -2.916 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.168 10.277 -1.524 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.383 11.302 -0.786 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.381 11.440 -1.263 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.012 11.880 1.344 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.887 12.121 0.594 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.510 12.401 3.240 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.795 13.226 2.778 1.00 1.00 H new ATOM 616 N GLY A 41 0.405 14.344 -1.589 1.00 1.00 N ATOM 617 CA GLY A 41 0.377 15.788 -1.367 1.00 1.00 C ATOM 618 C GLY A 41 0.139 16.217 0.076 1.00 1.00 C ATOM 619 O GLY A 41 -0.074 17.402 0.323 1.00 1.00 O ATOM 0 H GLY A 41 -0.456 13.869 -1.318 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.324 16.210 -1.703 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.404 16.221 -1.992 1.00 1.00 H new ATOM 623 N GLY A 42 0.168 15.285 1.030 1.00 1.00 N ATOM 624 CA GLY A 42 0.080 15.544 2.467 1.00 1.00 C ATOM 625 C GLY A 42 -1.346 15.774 2.950 1.00 1.00 C ATOM 626 O GLY A 42 -1.692 15.320 4.037 1.00 1.00 O ATOM 0 H GLY A 42 0.257 14.292 0.814 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.508 14.700 3.008 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.684 16.418 2.710 1.00 1.00 H new ATOM 630 N CYS A 43 -2.152 16.488 2.171 1.00 1.00 N ATOM 631 CA CYS A 43 -3.574 16.682 2.411 1.00 1.00 C ATOM 632 C CYS A 43 -4.326 15.429 1.920 1.00 1.00 C ATOM 633 O CYS A 43 -3.704 14.393 1.662 1.00 1.00 O ATOM 634 CB CYS A 43 -4.024 17.991 1.773 1.00 1.00 C ATOM 635 SG CYS A 43 -3.701 18.131 0.011 1.00 1.00 S ATOM 0 H CYS A 43 -1.822 16.961 1.330 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.802 16.785 3.472 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -5.094 18.110 1.941 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -3.528 18.816 2.284 1.00 1.00 H new ATOM 640 N GLU A 44 -5.657 15.480 1.925 1.00 1.00 N ATOM 641 CA GLU A 44 -6.602 14.425 1.553 1.00 1.00 C ATOM 642 C GLU A 44 -6.083 13.534 0.414 1.00 1.00 C ATOM 643 O GLU A 44 -5.628 14.023 -0.618 1.00 1.00 O ATOM 644 CB GLU A 44 -7.947 15.024 1.124 1.00 1.00 C ATOM 645 CG GLU A 44 -8.579 15.929 2.188 1.00 1.00 C ATOM 646 CD GLU A 44 -7.997 17.346 2.138 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.312 18.086 1.183 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.132 17.626 2.998 1.00 1.00 O ATOM 0 H GLU A 44 -6.143 16.329 2.213 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.725 13.808 2.443 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.805 15.598 0.208 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.638 14.215 0.889 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.658 15.972 2.036 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.413 15.501 3.177 1.00 1.00 H new ATOM 655 N GLY A 45 -6.214 12.219 0.569 1.00 1.00 N ATOM 656 CA GLY A 45 -5.864 11.201 -0.411 1.00 1.00 C ATOM 657 C GLY A 45 -6.557 9.905 0.007 1.00 1.00 C ATOM 658 O GLY A 45 -7.413 9.934 0.895 1.00 1.00 O ATOM 0 H GLY A 45 -6.587 11.816 1.428 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.184 11.503 -1.408 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.784 11.063 -0.451 1.00 1.00 H new ATOM 662 N ASN A 46 -6.186 8.765 -0.584 1.00 1.00 N ATOM 663 CA ASN A 46 -6.856 7.505 -0.248 1.00 1.00 C ATOM 664 C ASN A 46 -6.059 6.823 0.861 1.00 1.00 C ATOM 665 O ASN A 46 -4.947 7.227 1.206 1.00 1.00 O ATOM 666 CB ASN A 46 -6.982 6.508 -1.425 1.00 1.00 C ATOM 667 CG ASN A 46 -7.487 7.080 -2.746 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.990 8.193 -2.818 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.369 6.342 -3.836 1.00 1.00 N ATOM 0 H ASN A 46 -5.445 8.688 -1.280 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.871 7.767 0.050 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.004 6.059 -1.599 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.653 5.704 -1.122 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -7.697 6.701 -4.733 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -6.950 5.414 -3.780 1.00 1.00 H new ATOM 676 N GLY A 47 -6.615 5.727 1.371 1.00 1.00 N ATOM 677 CA GLY A 47 -6.060 4.997 2.507 1.00 1.00 C ATOM 678 C GLY A 47 -4.828 4.178 2.131 1.00 1.00 C ATOM 679 O GLY A 47 -4.094 3.741 3.012 1.00 1.00 O ATOM 0 H GLY A 47 -7.473 5.316 1.003 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.796 5.703 3.294 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.822 4.334 2.916 1.00 1.00 H new ATOM 683 N ASN A 48 -4.592 3.964 0.832 1.00 1.00 N ATOM 684 CA ASN A 48 -3.401 3.305 0.323 1.00 1.00 C ATOM 685 C ASN A 48 -2.233 4.271 0.417 1.00 1.00 C ATOM 686 O ASN A 48 -1.888 4.955 -0.550 1.00 1.00 O ATOM 687 CB ASN A 48 -3.638 2.815 -1.104 1.00 1.00 C ATOM 688 CG ASN A 48 -2.468 2.003 -1.658 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.433 1.815 -1.032 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.639 1.406 -2.814 1.00 1.00 N ATOM 0 H ASN A 48 -5.239 4.252 0.098 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.166 2.425 0.921 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.540 2.204 -1.127 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.817 3.673 -1.752 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -1.913 0.792 -3.183 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.498 1.556 -3.343 1.00 1.00 H new ATOM 697 N ASN A 49 -1.680 4.384 1.621 1.00 1.00 N ATOM 698 CA ASN A 49 -0.588 5.280 1.924 1.00 1.00 C ATOM 699 C ASN A 49 0.249 4.575 2.985 1.00 1.00 C ATOM 700 O ASN A 49 -0.180 4.412 4.129 1.00 1.00 O ATOM 701 CB ASN A 49 -1.210 6.594 2.427 1.00 1.00 C ATOM 702 CG ASN A 49 -0.231 7.752 2.412 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.846 7.690 2.997 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.594 8.850 1.766 1.00 1.00 N ATOM 0 H ASN A 49 -1.991 3.840 2.425 1.00 1.00 H new ATOM 0 HA ASN A 49 0.051 5.519 1.074 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.071 6.844 1.807 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.580 6.450 3.442 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.025 9.660 1.750 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.493 8.885 1.285 1.00 1.00 H new ATOM 711 N PHE A 50 1.469 4.195 2.624 1.00 1.00 N ATOM 712 CA PHE A 50 2.379 3.405 3.432 1.00 1.00 C ATOM 713 C PHE A 50 3.641 4.212 3.656 1.00 1.00 C ATOM 714 O PHE A 50 3.965 5.157 2.927 1.00 1.00 O ATOM 715 CB PHE A 50 2.633 2.024 2.797 1.00 1.00 C ATOM 716 CG PHE A 50 1.369 1.172 2.814 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.421 1.277 1.779 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.065 0.384 3.943 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.828 0.637 1.891 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.190 -0.244 4.056 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.151 -0.101 3.038 1.00 1.00 C ATOM 0 H PHE A 50 1.865 4.443 1.717 1.00 1.00 H new ATOM 0 HA PHE A 50 1.939 3.190 4.406 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.977 2.150 1.770 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.428 1.512 3.339 1.00 1.00 H new ATOM 0 HD1 PHE A 50 0.653 1.851 0.894 1.00 1.00 H new ATOM 0 HD2 PHE A 50 1.799 0.261 4.726 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -1.544 0.715 1.086 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.416 -0.839 4.929 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.126 -0.555 3.139 1.00 1.00 H new ATOM 731 N HIS A 51 4.391 3.779 4.662 1.00 1.00 N ATOM 732 CA HIS A 51 5.566 4.483 5.141 1.00 1.00 C ATOM 733 C HIS A 51 6.842 3.987 4.489 1.00 1.00 C ATOM 734 O HIS A 51 7.844 4.692 4.498 1.00 1.00 O ATOM 735 CB HIS A 51 5.699 4.224 6.648 1.00 1.00 C ATOM 736 CG HIS A 51 4.392 4.347 7.396 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.737 5.514 7.744 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.572 3.291 7.678 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.530 5.162 8.239 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.410 3.816 8.211 1.00 1.00 N ATOM 0 H HIS A 51 4.195 2.918 5.172 1.00 1.00 H new ATOM 0 HA HIS A 51 5.439 5.539 4.902 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.105 3.224 6.803 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.417 4.928 7.068 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.790 2.246 7.515 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.779 5.849 8.600 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.602 3.281 8.528 1.00 1.00 H new ATOM 749 N SER A 52 6.805 2.791 3.921 1.00 1.00 N ATOM 750 CA SER A 52 7.992 2.152 3.393 1.00 1.00 C ATOM 751 C SER A 52 7.590 1.032 2.452 1.00 1.00 C ATOM 752 O SER A 52 6.425 0.639 2.384 1.00 1.00 O ATOM 753 CB SER A 52 8.816 1.597 4.575 1.00 1.00 C ATOM 754 OG SER A 52 7.973 0.951 5.511 1.00 1.00 O ATOM 0 H SER A 52 5.953 2.241 3.815 1.00 1.00 H new ATOM 0 HA SER A 52 8.594 2.869 2.836 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.564 0.895 4.206 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.355 2.409 5.063 1.00 1.00 H new ATOM 0 HG SER A 52 8.450 0.195 5.913 1.00 1.00 H new ATOM 760 N ARG A 53 8.584 0.515 1.734 1.00 1.00 N ATOM 761 CA ARG A 53 8.427 -0.653 0.881 1.00 1.00 C ATOM 762 C ARG A 53 8.030 -1.838 1.752 1.00 1.00 C ATOM 763 O ARG A 53 7.069 -2.529 1.451 1.00 1.00 O ATOM 764 CB ARG A 53 9.744 -0.895 0.144 1.00 1.00 C ATOM 765 CG ARG A 53 9.701 -2.142 -0.732 1.00 1.00 C ATOM 766 CD ARG A 53 8.612 -2.145 -1.806 1.00 1.00 C ATOM 767 NE ARG A 53 8.630 -3.433 -2.494 1.00 1.00 N ATOM 768 CZ ARG A 53 8.904 -3.735 -3.763 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.997 -2.799 -4.701 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.083 -5.007 -4.078 1.00 1.00 N ATOM 0 H ARG A 53 9.528 0.901 1.730 1.00 1.00 H new ATOM 0 HA ARG A 53 7.645 -0.506 0.136 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.975 -0.028 -0.475 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.551 -0.993 0.870 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.669 -2.258 -1.219 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.560 -3.012 -0.091 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.636 -1.973 -1.353 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.781 -1.336 -2.516 1.00 1.00 H new ATOM 0 HE ARG A 53 8.394 -4.233 -1.907 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.857 -1.818 -4.458 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.208 -3.061 -5.664 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.010 -5.726 -3.358 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.294 -5.269 -5.041 1.00 1.00 H new ATOM 784 N GLU A 54 8.793 -2.012 2.827 1.00 1.00 N ATOM 785 CA GLU A 54 8.622 -2.959 3.912 1.00 1.00 C ATOM 786 C GLU A 54 7.195 -2.996 4.417 1.00 1.00 C ATOM 787 O GLU A 54 6.505 -3.976 4.171 1.00 1.00 O ATOM 788 CB GLU A 54 9.655 -2.514 4.967 1.00 1.00 C ATOM 789 CG GLU A 54 9.486 -2.915 6.444 1.00 1.00 C ATOM 790 CD GLU A 54 8.818 -1.780 7.240 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.220 -0.604 7.048 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.811 -2.041 7.920 1.00 1.00 O ATOM 0 H GLU A 54 9.623 -1.437 2.969 1.00 1.00 H new ATOM 0 HA GLU A 54 8.796 -3.991 3.609 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.627 -2.885 4.642 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.702 -1.426 4.932 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.882 -3.820 6.514 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.459 -3.147 6.877 1.00 1.00 H new ATOM 799 N SER A 55 6.738 -1.905 5.021 1.00 1.00 N ATOM 800 CA SER A 55 5.417 -1.903 5.650 1.00 1.00 C ATOM 801 C SER A 55 4.303 -2.193 4.652 1.00 1.00 C ATOM 802 O SER A 55 3.280 -2.762 5.012 1.00 1.00 O ATOM 803 CB SER A 55 5.151 -0.631 6.476 1.00 1.00 C ATOM 804 OG SER A 55 5.335 0.587 5.758 1.00 1.00 O ATOM 0 H SER A 55 7.249 -1.025 5.090 1.00 1.00 H new ATOM 0 HA SER A 55 5.418 -2.727 6.363 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.129 -0.665 6.854 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.812 -0.631 7.343 1.00 1.00 H new ATOM 0 HG SER A 55 6.278 0.680 5.507 1.00 1.00 H new ATOM 810 N CYS A 56 4.475 -1.751 3.410 1.00 1.00 N ATOM 811 CA CYS A 56 3.515 -1.972 2.355 1.00 1.00 C ATOM 812 C CYS A 56 3.423 -3.424 1.945 1.00 1.00 C ATOM 813 O CYS A 56 2.319 -3.957 1.869 1.00 1.00 O ATOM 814 CB CYS A 56 3.971 -1.122 1.164 1.00 1.00 C ATOM 815 SG CYS A 56 2.794 -0.882 -0.178 1.00 1.00 S ATOM 0 H CYS A 56 5.297 -1.224 3.113 1.00 1.00 H new ATOM 0 HA CYS A 56 2.521 -1.693 2.705 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.258 -0.140 1.541 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.869 -1.579 0.748 1.00 1.00 H new ATOM 820 N GLU A 57 4.557 -4.043 1.642 1.00 1.00 N ATOM 821 CA GLU A 57 4.537 -5.439 1.222 1.00 1.00 C ATOM 822 C GLU A 57 4.168 -6.335 2.397 1.00 1.00 C ATOM 823 O GLU A 57 3.539 -7.372 2.182 1.00 1.00 O ATOM 824 CB GLU A 57 5.766 -5.822 0.387 1.00 1.00 C ATOM 825 CG GLU A 57 5.595 -5.087 -0.960 1.00 1.00 C ATOM 826 CD GLU A 57 6.510 -5.487 -2.110 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.658 -5.938 -1.884 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.160 -5.131 -3.259 1.00 1.00 O ATOM 0 H GLU A 57 5.482 -3.614 1.677 1.00 1.00 H new ATOM 0 HA GLU A 57 3.737 -5.606 0.501 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.688 -5.520 0.884 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.821 -6.901 0.241 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.565 -5.225 -1.288 1.00 1.00 H new ATOM 0 HG3 GLU A 57 5.731 -4.021 -0.779 1.00 1.00 H new ATOM 835 N ASP A 58 4.566 -5.973 3.624 1.00 1.00 N ATOM 836 CA ASP A 58 4.107 -6.717 4.789 1.00 1.00 C ATOM 837 C ASP A 58 2.593 -6.513 4.925 1.00 1.00 C ATOM 838 O ASP A 58 1.905 -7.467 5.291 1.00 1.00 O ATOM 839 CB ASP A 58 4.827 -6.300 6.077 1.00 1.00 C ATOM 840 CG ASP A 58 4.254 -7.061 7.281 1.00 1.00 C ATOM 841 OD1 ASP A 58 4.654 -8.226 7.519 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.355 -6.512 7.960 1.00 1.00 O ATOM 0 H ASP A 58 5.188 -5.190 3.827 1.00 1.00 H new ATOM 0 HA ASP A 58 4.340 -7.771 4.641 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.894 -6.501 5.986 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.717 -5.227 6.231 1.00 1.00 H new ATOM 847 N ALA A 59 2.036 -5.327 4.598 1.00 1.00 N ATOM 848 CA ALA A 59 0.600 -5.141 4.727 1.00 1.00 C ATOM 849 C ALA A 59 -0.170 -5.941 3.675 1.00 1.00 C ATOM 850 O ALA A 59 -1.084 -6.681 4.045 1.00 1.00 O ATOM 851 CB ALA A 59 0.234 -3.655 4.641 1.00 1.00 C ATOM 0 H ALA A 59 2.551 -4.516 4.255 1.00 1.00 H new ATOM 0 HA ALA A 59 0.310 -5.516 5.708 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.845 -3.540 4.740 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.732 -3.111 5.443 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.555 -3.256 3.678 1.00 1.00 H new ATOM 857 N CYS A 60 0.197 -5.818 2.392 1.00 1.00 N ATOM 858 CA CYS A 60 -0.546 -6.411 1.292 1.00 1.00 C ATOM 859 C CYS A 60 0.267 -7.276 0.316 1.00 1.00 C ATOM 860 O CYS A 60 1.105 -6.755 -0.422 1.00 1.00 O ATOM 861 CB CYS A 60 -1.293 -5.314 0.545 1.00 1.00 C ATOM 862 SG CYS A 60 -2.707 -4.740 1.512 1.00 1.00 S ATOM 0 H CYS A 60 1.024 -5.300 2.095 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.234 -7.119 1.754 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.620 -4.480 0.343 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.633 -5.690 -0.420 1.00 1.00 H new