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= -0.306 X(o=3.5,f=3.5) USER MOD Set 1.2: A 52 SER OG : rot 177:sc= 2.5 USER MOD Set 1.3: A 55 SER OG : rot -74:sc= 1.26 USER MOD Set 2.1: A 29 SER OG : rot -110:sc= -0.0845 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.2 K(o=1.1,f=-8.3!) USER MOD Single : A 16 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.18) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.559 K(o=0.56,f=-8.8!) USER MOD Single : A 40 TYR OH : rot -18:sc= 1.23 USER MOD Single : A 46 ASN : amide:sc= -0.755 K(o=-0.76,f=-1.9) USER MOD Single : A 48 ASN : amide:sc= 1.51 K(o=1.5,f=-6.7!) USER MOD Single : A 49 ASN : amide:sc= 0.273 K(o=0.27,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -6.769 -0.930 1.220 1.00 1.00 N ATOM 115 CA ALA A 9 -6.526 0.137 0.267 1.00 1.00 C ATOM 116 C ALA A 9 -5.587 -0.303 -0.852 1.00 1.00 C ATOM 117 O ALA A 9 -5.601 0.300 -1.916 1.00 1.00 O ATOM 118 CB ALA A 9 -5.994 1.354 1.004 1.00 1.00 C ATOM 0 HA ALA A 9 -7.468 0.400 -0.215 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -5.810 2.159 0.292 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -6.727 1.682 1.741 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.063 1.096 1.508 1.00 1.00 H new ATOM 124 N CYS A 10 -4.755 -1.323 -0.641 1.00 1.00 N ATOM 125 CA CYS A 10 -3.896 -1.861 -1.682 1.00 1.00 C ATOM 126 C CYS A 10 -4.636 -2.140 -3.006 1.00 1.00 C ATOM 127 O CYS A 10 -4.019 -2.062 -4.067 1.00 1.00 O ATOM 128 CB CYS A 10 -3.208 -3.123 -1.156 1.00 1.00 C ATOM 129 SG CYS A 10 -4.148 -4.662 -1.305 1.00 1.00 S ATOM 0 H CYS A 10 -4.662 -1.796 0.258 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.153 -1.101 -1.923 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.263 -3.245 -1.686 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -2.966 -2.969 -0.104 1.00 1.00 H new ATOM 134 N VAL A 11 -5.935 -2.467 -2.972 1.00 1.00 N ATOM 135 CA VAL A 11 -6.715 -2.754 -4.180 1.00 1.00 C ATOM 136 C VAL A 11 -6.991 -1.467 -4.990 1.00 1.00 C ATOM 137 O VAL A 11 -7.175 -1.521 -6.207 1.00 1.00 O ATOM 138 CB VAL A 11 -8.016 -3.483 -3.763 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.879 -3.898 -4.967 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.717 -4.765 -2.959 1.00 1.00 C ATOM 0 H VAL A 11 -6.472 -2.539 -2.108 1.00 1.00 H new ATOM 0 HA VAL A 11 -6.147 -3.405 -4.844 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.559 -2.760 -3.154 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.777 -4.404 -4.614 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -9.162 -3.012 -5.535 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.310 -4.573 -5.607 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.654 -5.249 -2.684 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -7.122 -5.446 -3.568 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.163 -4.507 -2.056 1.00 1.00 H new ATOM 150 N LEU A 12 -7.029 -0.314 -4.324 1.00 1.00 N ATOM 151 CA LEU A 12 -7.335 1.009 -4.851 1.00 1.00 C ATOM 152 C LEU A 12 -6.083 1.662 -5.456 1.00 1.00 C ATOM 153 O LEU A 12 -4.967 1.342 -5.058 1.00 1.00 O ATOM 154 CB LEU A 12 -7.949 1.802 -3.674 1.00 1.00 C ATOM 155 CG LEU A 12 -7.942 3.339 -3.674 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.298 3.948 -4.062 1.00 1.00 C ATOM 157 CD2 LEU A 12 -7.595 3.767 -2.256 1.00 1.00 C ATOM 0 H LEU A 12 -6.831 -0.282 -3.324 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.046 0.975 -5.676 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -8.988 1.486 -3.582 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.436 1.479 -2.768 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.224 3.690 -4.415 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.227 5.036 -4.043 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -9.571 3.619 -5.065 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.059 3.622 -3.354 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -7.576 4.855 -2.199 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -8.345 3.380 -1.566 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -6.615 3.372 -1.986 1.00 1.00 H new ATOM 169 N PRO A 13 -6.233 2.571 -6.437 1.00 1.00 N ATOM 170 CA PRO A 13 -5.131 3.353 -6.994 1.00 1.00 C ATOM 171 C PRO A 13 -4.340 4.129 -5.927 1.00 1.00 C ATOM 172 O PRO A 13 -4.833 4.401 -4.835 1.00 1.00 O ATOM 173 CB PRO A 13 -5.794 4.342 -7.960 1.00 1.00 C ATOM 174 CG PRO A 13 -7.096 3.660 -8.370 1.00 1.00 C ATOM 175 CD PRO A 13 -7.474 2.830 -7.146 1.00 1.00 C ATOM 0 HA PRO A 13 -4.408 2.692 -7.472 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -5.983 5.301 -7.478 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.160 4.539 -8.824 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.869 4.388 -8.614 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.959 3.033 -9.251 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.180 3.368 -6.513 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.956 1.898 -7.441 1.00 1.00 H new ATOM 183 N ALA A 14 -3.117 4.550 -6.264 1.00 1.00 N ATOM 184 CA ALA A 14 -2.337 5.411 -5.384 1.00 1.00 C ATOM 185 C ALA A 14 -2.971 6.801 -5.471 1.00 1.00 C ATOM 186 O ALA A 14 -2.921 7.414 -6.541 1.00 1.00 O ATOM 187 CB ALA A 14 -0.878 5.444 -5.858 1.00 1.00 C ATOM 0 H ALA A 14 -2.651 4.307 -7.138 1.00 1.00 H new ATOM 0 HA ALA A 14 -2.338 5.051 -4.355 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.296 6.088 -5.199 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.466 4.435 -5.836 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.835 5.832 -6.876 1.00 1.00 H new ATOM 193 N VAL A 15 -3.569 7.305 -4.392 1.00 1.00 N ATOM 194 CA VAL A 15 -4.211 8.614 -4.421 1.00 1.00 C ATOM 195 C VAL A 15 -3.185 9.635 -3.956 1.00 1.00 C ATOM 196 O VAL A 15 -2.711 9.624 -2.821 1.00 1.00 O ATOM 197 CB VAL A 15 -5.490 8.685 -3.585 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.303 9.946 -3.914 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.388 7.458 -3.794 1.00 1.00 C ATOM 0 H VAL A 15 -3.621 6.828 -3.492 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.537 8.824 -5.440 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.167 8.714 -2.544 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.206 9.967 -3.303 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.702 10.831 -3.704 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -6.579 9.936 -4.969 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.284 7.554 -3.180 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.673 7.391 -4.844 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -5.846 6.557 -3.507 1.00 1.00 H new ATOM 209 N GLN A 16 -2.839 10.508 -4.884 1.00 1.00 N ATOM 210 CA GLN A 16 -1.862 11.572 -4.689 1.00 1.00 C ATOM 211 C GLN A 16 -2.478 12.748 -3.924 1.00 1.00 C ATOM 212 O GLN A 16 -1.758 13.463 -3.235 1.00 1.00 O ATOM 213 CB GLN A 16 -1.237 12.000 -6.030 1.00 1.00 C ATOM 214 CG GLN A 16 -0.669 10.795 -6.817 1.00 1.00 C ATOM 215 CD GLN A 16 0.590 11.086 -7.644 1.00 1.00 C ATOM 216 OE1 GLN A 16 1.465 10.233 -7.788 1.00 1.00 O ATOM 217 NE2 GLN A 16 0.707 12.263 -8.244 1.00 1.00 N ATOM 0 H GLN A 16 -3.239 10.499 -5.822 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.049 11.187 -4.073 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.989 12.506 -6.635 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.440 12.720 -5.845 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.443 9.995 -6.112 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.444 10.421 -7.486 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -0.018 12.970 -8.125 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.522 12.461 -8.825 1.00 1.00 H new ATOM 226 N GLY A 17 -3.799 12.906 -3.983 1.00 1.00 N ATOM 227 CA GLY A 17 -4.522 13.988 -3.336 1.00 1.00 C ATOM 228 C GLY A 17 -4.513 15.258 -4.199 1.00 1.00 C ATOM 229 O GLY A 17 -3.862 15.282 -5.246 1.00 1.00 O ATOM 0 H GLY A 17 -4.407 12.267 -4.496 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.551 13.680 -3.149 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.071 14.201 -2.367 1.00 1.00 H new ATOM 233 N PRO A 18 -5.241 16.319 -3.806 1.00 1.00 N ATOM 234 CA PRO A 18 -5.405 17.526 -4.614 1.00 1.00 C ATOM 235 C PRO A 18 -4.302 18.583 -4.420 1.00 1.00 C ATOM 236 O PRO A 18 -4.334 19.622 -5.089 1.00 1.00 O ATOM 237 CB PRO A 18 -6.764 18.078 -4.165 1.00 1.00 C ATOM 238 CG PRO A 18 -6.817 17.718 -2.680 1.00 1.00 C ATOM 239 CD PRO A 18 -6.111 16.364 -2.636 1.00 1.00 C ATOM 0 HA PRO A 18 -5.342 17.285 -5.675 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.832 19.155 -4.320 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.586 17.623 -4.719 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.308 18.460 -2.065 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.842 17.652 -2.316 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.534 16.256 -1.718 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.833 15.548 -2.657 1.00 1.00 H new ATOM 247 N CYS A 19 -3.372 18.398 -3.478 1.00 1.00 N ATOM 248 CA CYS A 19 -2.370 19.406 -3.138 1.00 1.00 C ATOM 249 C CYS A 19 -1.261 19.569 -4.175 1.00 1.00 C ATOM 250 O CYS A 19 -1.300 19.008 -5.265 1.00 1.00 O ATOM 251 CB CYS A 19 -1.856 19.196 -1.711 1.00 1.00 C ATOM 252 SG CYS A 19 -3.061 19.892 -0.574 1.00 1.00 S ATOM 0 H CYS A 19 -3.295 17.541 -2.930 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.875 20.372 -3.165 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.713 18.134 -1.511 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.887 19.678 -1.581 1.00 1.00 H new ATOM 257 N ARG A 20 -0.325 20.462 -3.849 1.00 1.00 N ATOM 258 CA ARG A 20 0.822 20.841 -4.675 1.00 1.00 C ATOM 259 C ARG A 20 2.154 20.806 -3.920 1.00 1.00 C ATOM 260 O ARG A 20 3.184 21.231 -4.435 1.00 1.00 O ATOM 261 CB ARG A 20 0.549 22.175 -5.369 1.00 1.00 C ATOM 262 CG ARG A 20 -0.317 22.008 -6.636 1.00 1.00 C ATOM 263 CD ARG A 20 -1.645 22.774 -6.616 1.00 1.00 C ATOM 264 NE ARG A 20 -2.653 22.196 -5.701 1.00 1.00 N ATOM 265 CZ ARG A 20 -3.399 22.852 -4.798 1.00 1.00 C ATOM 266 NH1 ARG A 20 -3.158 24.127 -4.499 1.00 1.00 N ATOM 267 NH2 ARG A 20 -4.394 22.220 -4.186 1.00 1.00 N ATOM 0 H ARG A 20 -0.347 20.964 -2.961 1.00 1.00 H new ATOM 0 HA ARG A 20 0.941 20.083 -5.449 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.047 22.848 -4.674 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.496 22.643 -5.638 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.262 22.336 -7.500 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.528 20.948 -6.777 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.454 23.807 -6.325 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.055 22.798 -7.626 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.797 21.188 -5.763 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -2.395 24.623 -4.959 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.737 24.607 -3.810 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -4.587 21.242 -4.403 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.965 22.712 -3.499 1.00 1.00 H new ATOM 281 N GLY A 21 2.095 20.372 -2.672 1.00 1.00 N ATOM 282 CA GLY A 21 3.241 20.109 -1.814 1.00 1.00 C ATOM 283 C GLY A 21 3.476 18.622 -2.103 1.00 1.00 C ATOM 284 O GLY A 21 2.510 17.939 -2.439 1.00 1.00 O ATOM 0 H GLY A 21 1.207 20.184 -2.207 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.103 20.723 -2.075 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.023 20.297 -0.763 1.00 1.00 H new ATOM 288 N TRP A 22 4.681 18.076 -1.949 1.00 1.00 N ATOM 289 CA TRP A 22 4.957 16.709 -2.353 1.00 1.00 C ATOM 290 C TRP A 22 5.693 16.004 -1.225 1.00 1.00 C ATOM 291 O TRP A 22 6.745 16.447 -0.768 1.00 1.00 O ATOM 292 CB TRP A 22 5.745 16.731 -3.671 1.00 1.00 C ATOM 293 CG TRP A 22 5.115 17.513 -4.798 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.735 18.503 -5.477 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.759 17.450 -5.357 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.870 19.062 -6.394 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.636 18.450 -6.368 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.602 16.680 -5.098 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.443 18.671 -7.079 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.404 16.881 -5.808 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.324 17.869 -6.802 1.00 1.00 C ATOM 0 H TRP A 22 5.480 18.565 -1.546 1.00 1.00 H new ATOM 0 HA TRP A 22 4.040 16.150 -2.537 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.734 17.145 -3.475 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.890 15.703 -4.003 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.759 18.812 -5.324 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.114 19.834 -7.015 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.639 15.917 -4.335 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.388 19.447 -7.828 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.540 16.271 -5.587 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.405 18.012 -7.352 1.00 1.00 H new ATOM 312 N GLU A 23 5.087 14.916 -0.788 1.00 1.00 N ATOM 313 CA GLU A 23 5.413 14.056 0.334 1.00 1.00 C ATOM 314 C GLU A 23 5.540 12.618 -0.225 1.00 1.00 C ATOM 315 O GLU A 23 4.553 12.081 -0.731 1.00 1.00 O ATOM 316 CB GLU A 23 4.254 14.254 1.338 1.00 1.00 C ATOM 317 CG GLU A 23 4.176 13.284 2.511 1.00 1.00 C ATOM 318 CD GLU A 23 5.329 13.383 3.507 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.435 12.917 3.169 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.035 13.611 4.701 1.00 1.00 O ATOM 0 H GLU A 23 4.255 14.574 -1.269 1.00 1.00 H new ATOM 0 HA GLU A 23 6.351 14.275 0.844 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.324 15.265 1.740 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.316 14.194 0.787 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.240 13.455 3.043 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.139 12.267 2.120 1.00 1.00 H new ATOM 327 N PRO A 24 6.726 11.978 -0.223 1.00 1.00 N ATOM 328 CA PRO A 24 6.913 10.619 -0.738 1.00 1.00 C ATOM 329 C PRO A 24 6.197 9.603 0.150 1.00 1.00 C ATOM 330 O PRO A 24 6.412 9.519 1.364 1.00 1.00 O ATOM 331 CB PRO A 24 8.427 10.395 -0.769 1.00 1.00 C ATOM 332 CG PRO A 24 8.953 11.328 0.319 1.00 1.00 C ATOM 333 CD PRO A 24 7.993 12.513 0.252 1.00 1.00 C ATOM 0 HA PRO A 24 6.485 10.493 -1.732 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.682 9.356 -0.563 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.848 10.639 -1.744 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.939 10.852 1.300 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.982 11.631 0.127 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.878 12.977 1.231 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.369 13.282 -0.423 1.00 1.00 H new ATOM 341 N ARG A 25 5.359 8.779 -0.469 1.00 1.00 N ATOM 342 CA ARG A 25 4.678 7.665 0.183 1.00 1.00 C ATOM 343 C ARG A 25 4.834 6.417 -0.662 1.00 1.00 C ATOM 344 O ARG A 25 5.474 6.449 -1.711 1.00 1.00 O ATOM 345 CB ARG A 25 3.209 8.044 0.456 1.00 1.00 C ATOM 346 CG ARG A 25 3.069 9.076 1.583 1.00 1.00 C ATOM 347 CD ARG A 25 3.512 8.480 2.927 1.00 1.00 C ATOM 348 NE ARG A 25 3.319 9.427 4.031 1.00 1.00 N ATOM 349 CZ ARG A 25 4.197 10.375 4.394 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.400 10.448 3.830 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.847 11.265 5.316 1.00 1.00 N ATOM 0 H ARG A 25 5.129 8.868 -1.459 1.00 1.00 H new ATOM 0 HA ARG A 25 5.127 7.448 1.152 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.765 8.444 -0.456 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.648 7.147 0.717 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.671 9.955 1.354 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.033 9.408 1.651 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.946 7.570 3.125 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.563 8.196 2.870 1.00 1.00 H new ATOM 0 HE ARG A 25 2.451 9.360 4.563 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.667 9.777 3.110 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.055 11.175 4.118 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.920 11.223 5.739 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.505 11.990 5.600 1.00 1.00 H new ATOM 365 N TRP A 26 4.295 5.301 -0.187 1.00 1.00 N ATOM 366 CA TRP A 26 4.301 4.023 -0.883 1.00 1.00 C ATOM 367 C TRP A 26 2.858 3.627 -1.159 1.00 1.00 C ATOM 368 O TRP A 26 1.995 3.916 -0.337 1.00 1.00 O ATOM 369 CB TRP A 26 5.046 3.004 -0.014 1.00 1.00 C ATOM 370 CG TRP A 26 6.531 3.134 -0.086 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.298 4.021 0.589 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.434 2.414 -0.965 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.614 3.890 0.186 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.749 2.936 -0.801 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.253 1.383 -1.905 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.835 2.452 -1.548 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.305 0.981 -2.738 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.602 1.469 -2.527 1.00 1.00 C ATOM 0 H TRP A 26 3.829 5.260 0.719 1.00 1.00 H new ATOM 0 HA TRP A 26 4.818 4.075 -1.841 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.729 3.121 1.022 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.762 1.998 -0.323 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.938 4.722 1.328 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.388 4.431 0.571 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.292 0.896 -1.985 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.832 2.828 -1.374 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 8.116 0.291 -3.547 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.423 1.090 -3.117 1.00 1.00 H new ATOM 389 N ALA A 27 2.580 2.988 -2.295 1.00 1.00 N ATOM 390 CA ALA A 27 1.260 2.455 -2.602 1.00 1.00 C ATOM 391 C ALA A 27 1.416 1.130 -3.326 1.00 1.00 C ATOM 392 O ALA A 27 2.380 0.940 -4.082 1.00 1.00 O ATOM 393 CB ALA A 27 0.454 3.423 -3.474 1.00 1.00 C ATOM 0 H ALA A 27 3.269 2.827 -3.029 1.00 1.00 H new ATOM 0 HA ALA A 27 0.719 2.315 -1.666 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.526 2.994 -3.684 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.330 4.370 -2.948 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.983 3.595 -4.411 1.00 1.00 H new ATOM 399 N TYR A 28 0.461 0.229 -3.109 1.00 1.00 N ATOM 400 CA TYR A 28 0.409 -1.034 -3.823 1.00 1.00 C ATOM 401 C TYR A 28 -0.261 -0.804 -5.163 1.00 1.00 C ATOM 402 O TYR A 28 -1.147 0.039 -5.299 1.00 1.00 O ATOM 403 CB TYR A 28 -0.390 -2.079 -3.048 1.00 1.00 C ATOM 404 CG TYR A 28 -0.322 -3.479 -3.648 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.725 -4.358 -3.316 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.318 -3.919 -4.540 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.805 -5.635 -3.891 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.282 -5.218 -5.074 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.211 -6.080 -4.760 1.00 1.00 C ATOM 410 OH TYR A 28 -0.175 -7.337 -5.272 1.00 1.00 O ATOM 0 H TYR A 28 -0.294 0.358 -2.435 1.00 1.00 H new ATOM 0 HA TYR A 28 1.427 -1.403 -3.949 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -0.023 -2.116 -2.022 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.433 -1.764 -3.002 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.478 -4.045 -2.608 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.119 -3.250 -4.817 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.645 -6.277 -3.668 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.075 -5.556 -5.725 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.953 -7.477 -5.851 1.00 1.00 H new ATOM 420 N SER A 29 0.260 -1.431 -6.201 1.00 1.00 N ATOM 421 CA SER A 29 -0.321 -1.444 -7.520 1.00 1.00 C ATOM 422 C SER A 29 -0.678 -2.889 -7.853 1.00 1.00 C ATOM 423 O SER A 29 0.256 -3.668 -8.057 1.00 1.00 O ATOM 424 CB SER A 29 0.690 -0.766 -8.429 1.00 1.00 C ATOM 425 OG SER A 29 0.549 0.612 -8.136 1.00 1.00 O ATOM 0 H SER A 29 1.129 -1.962 -6.141 1.00 1.00 H new ATOM 0 HA SER A 29 -1.255 -0.893 -7.630 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.703 -1.114 -8.228 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.484 -0.973 -9.479 1.00 1.00 H new ATOM 0 HG SER A 29 0.139 1.069 -8.900 1.00 1.00 H new ATOM 431 N PRO A 30 -1.967 -3.253 -7.987 1.00 1.00 N ATOM 432 CA PRO A 30 -2.345 -4.591 -8.430 1.00 1.00 C ATOM 433 C PRO A 30 -1.958 -4.792 -9.896 1.00 1.00 C ATOM 434 O PRO A 30 -1.535 -5.877 -10.274 1.00 1.00 O ATOM 435 CB PRO A 30 -3.854 -4.702 -8.198 1.00 1.00 C ATOM 436 CG PRO A 30 -4.347 -3.255 -8.200 1.00 1.00 C ATOM 437 CD PRO A 30 -3.153 -2.461 -7.675 1.00 1.00 C ATOM 0 HA PRO A 30 -1.825 -5.374 -7.878 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.335 -5.286 -8.983 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.075 -5.196 -7.252 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.633 -2.932 -9.201 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.222 -3.130 -7.562 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.101 -1.480 -8.147 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.238 -2.295 -6.601 1.00 1.00 H new ATOM 445 N LEU A 31 -1.998 -3.722 -10.695 1.00 1.00 N ATOM 446 CA LEU A 31 -1.549 -3.699 -12.086 1.00 1.00 C ATOM 447 C LEU A 31 -0.042 -3.953 -12.220 1.00 1.00 C ATOM 448 O LEU A 31 0.432 -4.216 -13.320 1.00 1.00 O ATOM 449 CB LEU A 31 -1.932 -2.364 -12.731 1.00 1.00 C ATOM 450 CG LEU A 31 -3.416 -2.347 -13.140 1.00 1.00 C ATOM 451 CD1 LEU A 31 -3.829 -0.904 -13.400 1.00 1.00 C ATOM 452 CD2 LEU A 31 -3.701 -3.181 -14.398 1.00 1.00 C ATOM 0 H LEU A 31 -2.356 -2.820 -10.379 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.050 -4.514 -12.609 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -1.735 -1.550 -12.033 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.309 -2.189 -13.608 1.00 1.00 H new ATOM 0 HG LEU A 31 -3.988 -2.790 -12.324 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -4.879 -0.873 -13.691 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -3.686 -0.316 -12.494 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.218 -0.489 -14.202 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -4.764 -3.130 -14.636 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.123 -2.788 -15.234 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.419 -4.218 -14.218 1.00 1.00 H new ATOM 464 N LEU A 32 0.715 -3.855 -11.122 1.00 1.00 N ATOM 465 CA LEU A 32 2.135 -4.187 -11.049 1.00 1.00 C ATOM 466 C LEU A 32 2.368 -5.378 -10.114 1.00 1.00 C ATOM 467 O LEU A 32 3.503 -5.829 -9.976 1.00 1.00 O ATOM 468 CB LEU A 32 2.880 -2.956 -10.518 1.00 1.00 C ATOM 469 CG LEU A 32 3.122 -1.877 -11.590 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.544 -0.563 -10.920 1.00 1.00 C ATOM 471 CD2 LEU A 32 4.208 -2.292 -12.589 1.00 1.00 C ATOM 0 H LEU A 32 0.339 -3.531 -10.231 1.00 1.00 H new ATOM 0 HA LEU A 32 2.500 -4.463 -12.038 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.309 -2.521 -9.698 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.839 -3.271 -10.107 1.00 1.00 H new ATOM 0 HG LEU A 32 2.187 -1.747 -12.134 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.714 0.196 -11.683 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.756 -0.229 -10.245 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.463 -0.721 -10.355 1.00 1.00 H new ATOM 0 HD21 LEU A 32 4.345 -1.501 -13.327 1.00 1.00 H new ATOM 0 HD22 LEU A 32 5.145 -2.460 -12.059 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.907 -3.210 -13.093 1.00 1.00 H new ATOM 483 N GLN A 33 1.303 -5.860 -9.462 1.00 1.00 N ATOM 484 CA GLN A 33 1.263 -6.883 -8.434 1.00 1.00 C ATOM 485 C GLN A 33 2.348 -6.610 -7.375 1.00 1.00 C ATOM 486 O GLN A 33 2.959 -7.545 -6.854 1.00 1.00 O ATOM 487 CB GLN A 33 1.317 -8.268 -9.113 1.00 1.00 C ATOM 488 CG GLN A 33 0.771 -9.383 -8.206 1.00 1.00 C ATOM 489 CD GLN A 33 1.749 -10.539 -7.975 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.447 -11.697 -8.238 1.00 1.00 O ATOM 491 NE2 GLN A 33 2.932 -10.269 -7.455 1.00 1.00 N ATOM 0 H GLN A 33 0.368 -5.506 -9.666 1.00 1.00 H new ATOM 0 HA GLN A 33 0.329 -6.865 -7.872 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.741 -8.240 -10.038 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.347 -8.497 -9.386 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.501 -8.952 -7.242 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -0.144 -9.779 -8.646 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.185 -9.305 -7.236 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.593 -11.024 -7.273 1.00 1.00 H new ATOM 500 N GLN A 34 2.623 -5.332 -7.067 1.00 1.00 N ATOM 501 CA GLN A 34 3.731 -4.966 -6.183 1.00 1.00 C ATOM 502 C GLN A 34 3.537 -3.535 -5.678 1.00 1.00 C ATOM 503 O GLN A 34 2.737 -2.778 -6.238 1.00 1.00 O ATOM 504 CB GLN A 34 5.020 -5.030 -7.030 1.00 1.00 C ATOM 505 CG GLN A 34 6.333 -5.190 -6.257 1.00 1.00 C ATOM 506 CD GLN A 34 7.567 -5.228 -7.161 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.616 -4.695 -6.805 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.504 -5.856 -8.325 1.00 1.00 N ATOM 0 H GLN A 34 2.090 -4.537 -7.420 1.00 1.00 H new ATOM 0 HA GLN A 34 3.782 -5.637 -5.326 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.930 -5.863 -7.728 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.083 -4.120 -7.627 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.434 -4.366 -5.551 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.292 -6.108 -5.671 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.633 -6.298 -8.620 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.326 -5.898 -8.927 1.00 1.00 H new ATOM 517 N CYS A 35 4.325 -3.121 -4.686 1.00 1.00 N ATOM 518 CA CYS A 35 4.322 -1.742 -4.203 1.00 1.00 C ATOM 519 C CYS A 35 5.414 -0.907 -4.850 1.00 1.00 C ATOM 520 O CYS A 35 6.519 -1.379 -5.127 1.00 1.00 O ATOM 521 CB CYS A 35 4.491 -1.673 -2.692 1.00 1.00 C ATOM 522 SG CYS A 35 3.038 -2.210 -1.781 1.00 1.00 S ATOM 0 H CYS A 35 4.981 -3.730 -4.197 1.00 1.00 H new ATOM 0 HA CYS A 35 3.350 -1.334 -4.479 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.341 -2.291 -2.401 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.730 -0.648 -2.408 1.00 1.00 H new ATOM 527 N HIS A 36 5.133 0.387 -4.989 1.00 1.00 N ATOM 528 CA HIS A 36 6.083 1.373 -5.507 1.00 1.00 C ATOM 529 C HIS A 36 5.985 2.685 -4.717 1.00 1.00 C ATOM 530 O HIS A 36 4.921 2.953 -4.152 1.00 1.00 O ATOM 531 CB HIS A 36 5.836 1.581 -7.016 1.00 1.00 C ATOM 532 CG HIS A 36 4.515 2.229 -7.374 1.00 1.00 C ATOM 533 ND1 HIS A 36 4.232 3.584 -7.283 1.00 1.00 N ATOM 534 CD2 HIS A 36 3.399 1.599 -7.852 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.960 3.772 -7.675 1.00 1.00 C ATOM 536 NE2 HIS A 36 2.446 2.581 -8.035 1.00 1.00 N ATOM 0 H HIS A 36 4.228 0.787 -4.742 1.00 1.00 H new ATOM 0 HA HIS A 36 7.101 1.004 -5.380 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.643 2.194 -7.418 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.893 0.613 -7.513 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.877 4.311 -6.973 1.00 1.00 H new ATOM 0 HD2 HIS A 36 3.286 0.543 -8.047 1.00 1.00 H new ATOM 0 HE1 HIS A 36 2.439 4.718 -7.697 1.00 1.00 H new ATOM 0 HE2 HIS A 36 1.501 2.428 -8.388 1.00 1.00 H new ATOM 545 N PRO A 37 7.054 3.505 -4.659 1.00 1.00 N ATOM 546 CA PRO A 37 6.973 4.824 -4.045 1.00 1.00 C ATOM 547 C PRO A 37 6.111 5.714 -4.948 1.00 1.00 C ATOM 548 O PRO A 37 5.932 5.393 -6.131 1.00 1.00 O ATOM 549 CB PRO A 37 8.401 5.363 -3.944 1.00 1.00 C ATOM 550 CG PRO A 37 9.290 4.352 -4.676 1.00 1.00 C ATOM 551 CD PRO A 37 8.350 3.315 -5.289 1.00 1.00 C ATOM 0 HA PRO A 37 6.524 4.795 -3.052 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.478 6.351 -4.399 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.705 5.467 -2.903 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.883 4.843 -5.448 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.991 3.881 -3.987 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.279 3.447 -6.369 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.721 2.305 -5.115 1.00 1.00 H new ATOM 559 N PHE A 38 5.588 6.829 -4.447 1.00 1.00 N ATOM 560 CA PHE A 38 4.796 7.751 -5.245 1.00 1.00 C ATOM 561 C PHE A 38 4.794 9.115 -4.571 1.00 1.00 C ATOM 562 O PHE A 38 5.277 9.253 -3.444 1.00 1.00 O ATOM 563 CB PHE A 38 3.372 7.206 -5.471 1.00 1.00 C ATOM 564 CG PHE A 38 2.386 7.374 -4.331 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.403 6.523 -3.210 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.395 8.366 -4.427 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.413 6.652 -2.218 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.407 8.483 -3.440 1.00 1.00 C ATOM 569 CZ PHE A 38 0.404 7.618 -2.338 1.00 1.00 C ATOM 0 H PHE A 38 5.703 7.116 -3.475 1.00 1.00 H new ATOM 0 HA PHE A 38 5.241 7.858 -6.234 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.958 7.694 -6.353 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.448 6.143 -5.701 1.00 1.00 H new ATOM 0 HD1 PHE A 38 3.174 5.773 -3.111 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.395 9.043 -5.268 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.431 6.001 -1.356 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.355 9.243 -3.529 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.369 7.695 -1.587 1.00 1.00 H new ATOM 579 N VAL A 39 4.273 10.112 -5.276 1.00 1.00 N ATOM 580 CA VAL A 39 4.177 11.472 -4.791 1.00 1.00 C ATOM 581 C VAL A 39 2.770 11.636 -4.230 1.00 1.00 C ATOM 582 O VAL A 39 1.791 11.552 -4.966 1.00 1.00 O ATOM 583 CB VAL A 39 4.497 12.436 -5.952 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.135 13.882 -5.609 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.992 12.368 -6.308 1.00 1.00 C ATOM 0 H VAL A 39 3.900 9.989 -6.217 1.00 1.00 H new ATOM 0 HA VAL A 39 4.891 11.700 -4.000 1.00 1.00 H new ATOM 0 HB VAL A 39 3.894 12.120 -6.804 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.376 14.528 -6.453 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.068 13.949 -5.394 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.702 14.201 -4.735 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.202 13.054 -7.129 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.586 12.650 -5.439 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.248 11.352 -6.609 1.00 1.00 H new ATOM 595 N TYR A 40 2.670 11.831 -2.923 1.00 1.00 N ATOM 596 CA TYR A 40 1.432 12.141 -2.235 1.00 1.00 C ATOM 597 C TYR A 40 1.510 13.638 -1.905 1.00 1.00 C ATOM 598 O TYR A 40 2.601 14.209 -1.865 1.00 1.00 O ATOM 599 CB TYR A 40 1.299 11.188 -1.041 1.00 1.00 C ATOM 600 CG TYR A 40 0.371 11.644 0.054 1.00 1.00 C ATOM 601 CD1 TYR A 40 -1.011 11.774 -0.176 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.914 11.957 1.310 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.844 12.258 0.847 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.084 12.396 2.347 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.299 12.571 2.114 1.00 1.00 C ATOM 606 OH TYR A 40 -2.082 13.081 3.094 1.00 1.00 O ATOM 0 H TYR A 40 3.473 11.776 -2.297 1.00 1.00 H new ATOM 0 HA TYR A 40 0.521 11.985 -2.813 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.953 10.221 -1.407 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.289 11.031 -0.612 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.430 11.503 -1.134 1.00 1.00 H new ATOM 0 HD2 TYR A 40 1.977 11.859 1.476 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.900 12.391 0.666 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.499 12.601 3.323 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.906 13.439 2.702 1.00 1.00 H new ATOM 616 N GLY A 41 0.376 14.296 -1.683 1.00 1.00 N ATOM 617 CA GLY A 41 0.333 15.740 -1.504 1.00 1.00 C ATOM 618 C GLY A 41 0.282 16.251 -0.067 1.00 1.00 C ATOM 619 O GLY A 41 0.204 17.463 0.122 1.00 1.00 O ATOM 0 H GLY A 41 -0.536 13.843 -1.623 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.211 16.169 -1.987 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.540 16.123 -2.032 1.00 1.00 H new ATOM 623 N GLY A 42 0.287 15.372 0.938 1.00 1.00 N ATOM 624 CA GLY A 42 0.288 15.759 2.354 1.00 1.00 C ATOM 625 C GLY A 42 -1.035 16.347 2.863 1.00 1.00 C ATOM 626 O GLY A 42 -1.117 16.745 4.021 1.00 1.00 O ATOM 0 H GLY A 42 0.291 14.362 0.792 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.535 14.884 2.955 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.080 16.490 2.515 1.00 1.00 H new ATOM 630 N CYS A 43 -2.057 16.385 2.014 1.00 1.00 N ATOM 631 CA CYS A 43 -3.435 16.787 2.264 1.00 1.00 C ATOM 632 C CYS A 43 -4.352 15.639 1.827 1.00 1.00 C ATOM 633 O CYS A 43 -3.846 14.526 1.648 1.00 1.00 O ATOM 634 CB CYS A 43 -3.735 18.163 1.687 1.00 1.00 C ATOM 635 SG CYS A 43 -4.104 18.247 -0.072 1.00 1.00 S ATOM 0 H CYS A 43 -1.928 16.108 1.041 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.626 16.940 3.326 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.582 18.582 2.231 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.879 18.808 1.885 1.00 1.00 H new ATOM 640 N GLU A 44 -5.671 15.838 1.820 1.00 1.00 N ATOM 641 CA GLU A 44 -6.705 14.829 1.566 1.00 1.00 C ATOM 642 C GLU A 44 -6.263 13.757 0.558 1.00 1.00 C ATOM 643 O GLU A 44 -5.739 14.046 -0.520 1.00 1.00 O ATOM 644 CB GLU A 44 -7.977 15.476 0.999 1.00 1.00 C ATOM 645 CG GLU A 44 -8.513 16.645 1.827 1.00 1.00 C ATOM 646 CD GLU A 44 -7.853 17.966 1.413 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.217 18.511 0.348 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.920 18.371 2.140 1.00 1.00 O ATOM 0 H GLU A 44 -6.071 16.759 2.001 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.891 14.362 2.533 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.772 15.827 -0.012 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.754 14.715 0.921 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.593 16.719 1.700 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.329 16.459 2.885 1.00 1.00 H new ATOM 655 N GLY A 45 -6.517 12.499 0.903 1.00 1.00 N ATOM 656 CA GLY A 45 -6.094 11.324 0.168 1.00 1.00 C ATOM 657 C GLY A 45 -6.740 10.108 0.821 1.00 1.00 C ATOM 658 O GLY A 45 -7.273 10.214 1.928 1.00 1.00 O ATOM 0 H GLY A 45 -7.048 12.266 1.742 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.392 11.400 -0.878 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -5.008 11.234 0.184 1.00 1.00 H new ATOM 662 N ASN A 46 -6.675 8.959 0.153 1.00 1.00 N ATOM 663 CA ASN A 46 -7.212 7.708 0.680 1.00 1.00 C ATOM 664 C ASN A 46 -6.093 6.945 1.394 1.00 1.00 C ATOM 665 O ASN A 46 -4.953 7.405 1.505 1.00 1.00 O ATOM 666 CB ASN A 46 -7.774 6.812 -0.432 1.00 1.00 C ATOM 667 CG ASN A 46 -8.966 7.344 -1.218 1.00 1.00 C ATOM 668 OD1 ASN A 46 -9.008 8.503 -1.617 1.00 1.00 O ATOM 669 ND2 ASN A 46 -9.919 6.481 -1.523 1.00 1.00 N ATOM 0 H ASN A 46 -6.248 8.869 -0.769 1.00 1.00 H new ATOM 0 HA ASN A 46 -8.022 7.957 1.365 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.970 6.604 -1.138 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -8.061 5.860 0.014 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -10.707 6.775 -2.100 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -9.866 5.521 -1.182 1.00 1.00 H new ATOM 676 N GLY A 47 -6.408 5.728 1.821 1.00 1.00 N ATOM 677 CA GLY A 47 -5.571 4.863 2.617 1.00 1.00 C ATOM 678 C GLY A 47 -4.522 4.112 1.810 1.00 1.00 C ATOM 679 O GLY A 47 -3.681 3.471 2.446 1.00 1.00 O ATOM 0 H GLY A 47 -7.309 5.301 1.604 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.071 5.459 3.381 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.201 4.142 3.137 1.00 1.00 H new ATOM 683 N ASN A 48 -4.499 4.154 0.461 1.00 1.00 N ATOM 684 CA ASN A 48 -3.401 3.530 -0.305 1.00 1.00 C ATOM 685 C ASN A 48 -2.237 4.508 -0.320 1.00 1.00 C ATOM 686 O ASN A 48 -1.879 5.121 -1.326 1.00 1.00 O ATOM 687 CB ASN A 48 -3.761 3.016 -1.707 1.00 1.00 C ATOM 688 CG ASN A 48 -2.649 2.093 -2.238 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.666 1.781 -1.567 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.766 1.589 -3.448 1.00 1.00 N ATOM 0 H ASN A 48 -5.214 4.604 -0.111 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.133 2.605 0.206 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.707 2.475 -1.672 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.900 3.857 -2.386 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.052 0.956 -3.808 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.571 1.831 -4.026 1.00 1.00 H new ATOM 697 N ASN A 49 -1.721 4.685 0.885 1.00 1.00 N ATOM 698 CA ASN A 49 -0.712 5.589 1.347 1.00 1.00 C ATOM 699 C ASN A 49 -0.033 4.782 2.443 1.00 1.00 C ATOM 700 O ASN A 49 -0.672 4.402 3.427 1.00 1.00 O ATOM 701 CB ASN A 49 -1.433 6.831 1.897 1.00 1.00 C ATOM 702 CG ASN A 49 -0.490 7.931 2.347 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.509 7.694 3.018 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.786 9.165 1.973 1.00 1.00 N ATOM 0 H ASN A 49 -2.056 4.111 1.659 1.00 1.00 H new ATOM 0 HA ASN A 49 0.004 5.938 0.603 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.097 7.225 1.128 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -2.060 6.534 2.738 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.179 9.939 2.243 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.621 9.342 1.415 1.00 1.00 H new ATOM 711 N PHE A 50 1.223 4.420 2.236 1.00 1.00 N ATOM 712 CA PHE A 50 2.015 3.598 3.126 1.00 1.00 C ATOM 713 C PHE A 50 3.263 4.372 3.479 1.00 1.00 C ATOM 714 O PHE A 50 3.714 5.264 2.752 1.00 1.00 O ATOM 715 CB PHE A 50 2.319 2.229 2.498 1.00 1.00 C ATOM 716 CG PHE A 50 1.100 1.328 2.509 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.811 0.574 3.661 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.219 1.289 1.412 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.336 -0.236 3.704 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.926 0.471 1.455 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.200 -0.300 2.596 1.00 1.00 C ATOM 0 H PHE A 50 1.738 4.706 1.404 1.00 1.00 H new ATOM 0 HA PHE A 50 1.463 3.379 4.040 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.662 2.366 1.472 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.132 1.750 3.044 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.472 0.618 4.514 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.422 1.887 0.536 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.555 -0.812 4.591 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.595 0.436 0.608 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.070 -0.939 2.623 1.00 1.00 H new ATOM 731 N HIS A 51 3.893 3.922 4.554 1.00 1.00 N ATOM 732 CA HIS A 51 5.028 4.594 5.157 1.00 1.00 C ATOM 733 C HIS A 51 6.336 4.053 4.614 1.00 1.00 C ATOM 734 O HIS A 51 7.375 4.686 4.769 1.00 1.00 O ATOM 735 CB HIS A 51 4.994 4.284 6.663 1.00 1.00 C ATOM 736 CG HIS A 51 3.626 4.441 7.294 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.034 5.623 7.712 1.00 1.00 N ATOM 738 CD2 HIS A 51 2.690 3.442 7.372 1.00 1.00 C ATOM 739 CE1 HIS A 51 1.750 5.341 8.014 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.524 4.032 7.811 1.00 1.00 N ATOM 0 H HIS A 51 3.623 3.065 5.038 1.00 1.00 H new ATOM 0 HA HIS A 51 4.967 5.661 4.943 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.341 3.263 6.821 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.696 4.942 7.175 1.00 1.00 H new ATOM 0 HD2 HIS A 51 2.837 2.398 7.136 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.019 6.055 8.364 1.00 1.00 H new ATOM 0 HE2 HIS A 51 0.635 3.553 7.958 1.00 1.00 H new ATOM 749 N SER A 52 6.285 2.909 3.946 1.00 1.00 N ATOM 750 CA SER A 52 7.470 2.213 3.496 1.00 1.00 C ATOM 751 C SER A 52 7.088 1.117 2.516 1.00 1.00 C ATOM 752 O SER A 52 5.916 0.766 2.359 1.00 1.00 O ATOM 753 CB SER A 52 8.141 1.585 4.736 1.00 1.00 C ATOM 754 OG SER A 52 7.164 0.962 5.556 1.00 1.00 O ATOM 0 H SER A 52 5.413 2.440 3.702 1.00 1.00 H new ATOM 0 HA SER A 52 8.149 2.903 2.995 1.00 1.00 H new ATOM 0 HB2 SER A 52 8.886 0.853 4.424 1.00 1.00 H new ATOM 0 HB3 SER A 52 8.667 2.353 5.303 1.00 1.00 H new ATOM 0 HG SER A 52 7.604 0.527 6.316 1.00 1.00 H new ATOM 760 N ARG A 53 8.112 0.563 1.868 1.00 1.00 N ATOM 761 CA ARG A 53 7.970 -0.599 0.998 1.00 1.00 C ATOM 762 C ARG A 53 7.454 -1.750 1.859 1.00 1.00 C ATOM 763 O ARG A 53 6.530 -2.445 1.460 1.00 1.00 O ATOM 764 CB ARG A 53 9.323 -0.911 0.365 1.00 1.00 C ATOM 765 CG ARG A 53 9.293 -2.168 -0.502 1.00 1.00 C ATOM 766 CD ARG A 53 8.425 -2.106 -1.760 1.00 1.00 C ATOM 767 NE ARG A 53 8.451 -3.415 -2.419 1.00 1.00 N ATOM 768 CZ ARG A 53 8.739 -3.766 -3.676 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.861 -2.878 -4.655 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.903 -5.051 -3.947 1.00 1.00 N ATOM 0 H ARG A 53 9.068 0.911 1.934 1.00 1.00 H new ATOM 0 HA ARG A 53 7.265 -0.423 0.185 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.639 -0.063 -0.243 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.067 -1.035 1.151 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.315 -2.400 -0.803 1.00 1.00 H new ATOM 0 HG3 ARG A 53 8.945 -2.999 0.112 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.402 -1.835 -1.499 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.796 -1.336 -2.436 1.00 1.00 H new ATOM 0 HE ARG A 53 8.206 -4.196 -1.811 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.734 -1.885 -4.461 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.082 -3.189 -5.601 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.809 -5.745 -3.205 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.123 -5.348 -4.898 1.00 1.00 H new ATOM 784 N GLU A 54 8.060 -1.889 3.036 1.00 1.00 N ATOM 785 CA GLU A 54 7.731 -2.803 4.112 1.00 1.00 C ATOM 786 C GLU A 54 6.252 -2.784 4.428 1.00 1.00 C ATOM 787 O GLU A 54 5.584 -3.758 4.119 1.00 1.00 O ATOM 788 CB GLU A 54 8.629 -2.383 5.289 1.00 1.00 C ATOM 789 CG GLU A 54 8.248 -2.773 6.730 1.00 1.00 C ATOM 790 CD GLU A 54 7.547 -1.603 7.439 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.105 -0.479 7.398 1.00 1.00 O ATOM 792 OE2 GLU A 54 6.389 -1.773 7.858 1.00 1.00 O ATOM 0 H GLU A 54 8.865 -1.310 3.276 1.00 1.00 H new ATOM 0 HA GLU A 54 7.921 -3.844 3.849 1.00 1.00 H new ATOM 0 HB2 GLU A 54 9.623 -2.786 5.097 1.00 1.00 H new ATOM 0 HB3 GLU A 54 8.714 -1.297 5.260 1.00 1.00 H new ATOM 0 HG2 GLU A 54 7.591 -3.643 6.716 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.142 -3.058 7.284 1.00 1.00 H new ATOM 799 N SER A 55 5.733 -1.676 4.940 1.00 1.00 N ATOM 800 CA SER A 55 4.334 -1.617 5.392 1.00 1.00 C ATOM 801 C SER A 55 3.337 -1.937 4.268 1.00 1.00 C ATOM 802 O SER A 55 2.258 -2.485 4.489 1.00 1.00 O ATOM 803 CB SER A 55 4.017 -0.290 6.106 1.00 1.00 C ATOM 804 OG SER A 55 4.456 0.867 5.402 1.00 1.00 O ATOM 0 H SER A 55 6.251 -0.805 5.056 1.00 1.00 H new ATOM 0 HA SER A 55 4.210 -2.407 6.133 1.00 1.00 H new ATOM 0 HB2 SER A 55 2.940 -0.221 6.261 1.00 1.00 H new ATOM 0 HB3 SER A 55 4.481 -0.300 7.092 1.00 1.00 H new ATOM 0 HG SER A 55 5.431 0.942 5.471 1.00 1.00 H new ATOM 810 N CYS A 56 3.687 -1.552 3.048 1.00 1.00 N ATOM 811 CA CYS A 56 2.869 -1.748 1.871 1.00 1.00 C ATOM 812 C CYS A 56 2.810 -3.207 1.439 1.00 1.00 C ATOM 813 O CYS A 56 1.735 -3.758 1.192 1.00 1.00 O ATOM 814 CB CYS A 56 3.519 -0.883 0.789 1.00 1.00 C ATOM 815 SG CYS A 56 2.534 -0.590 -0.679 1.00 1.00 S ATOM 0 H CYS A 56 4.571 -1.083 2.850 1.00 1.00 H new ATOM 0 HA CYS A 56 1.833 -1.468 2.064 1.00 1.00 H new ATOM 0 HB2 CYS A 56 3.776 0.081 1.228 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.454 -1.355 0.487 1.00 1.00 H new ATOM 820 N GLU A 57 3.974 -3.833 1.328 1.00 1.00 N ATOM 821 CA GLU A 57 4.051 -5.256 1.024 1.00 1.00 C ATOM 822 C GLU A 57 3.497 -6.058 2.193 1.00 1.00 C ATOM 823 O GLU A 57 2.985 -7.163 2.003 1.00 1.00 O ATOM 824 CB GLU A 57 5.391 -5.645 0.401 1.00 1.00 C ATOM 825 CG GLU A 57 5.444 -4.880 -0.943 1.00 1.00 C ATOM 826 CD GLU A 57 6.327 -5.457 -2.037 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.456 -5.923 -1.756 1.00 1.00 O ATOM 828 OE2 GLU A 57 5.983 -5.211 -3.216 1.00 1.00 O ATOM 0 H GLU A 57 4.879 -3.377 1.444 1.00 1.00 H new ATOM 0 HA GLU A 57 3.389 -5.537 0.205 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.223 -5.365 1.047 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.456 -6.722 0.245 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.428 -4.809 -1.331 1.00 1.00 H new ATOM 0 HG3 GLU A 57 5.779 -3.863 -0.740 1.00 1.00 H new ATOM 835 N ASP A 58 3.679 -5.558 3.418 1.00 1.00 N ATOM 836 CA ASP A 58 3.066 -6.152 4.588 1.00 1.00 C ATOM 837 C ASP A 58 1.564 -6.183 4.310 1.00 1.00 C ATOM 838 O ASP A 58 0.978 -7.255 4.463 1.00 1.00 O ATOM 839 CB ASP A 58 3.323 -5.427 5.916 1.00 1.00 C ATOM 840 CG ASP A 58 2.408 -6.035 6.989 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.650 -7.214 7.336 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.399 -5.398 7.372 1.00 1.00 O ATOM 0 H ASP A 58 4.252 -4.737 3.616 1.00 1.00 H new ATOM 0 HA ASP A 58 3.514 -7.136 4.730 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.368 -5.530 6.207 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.125 -4.360 5.810 1.00 1.00 H new ATOM 847 N ALA A 59 0.971 -5.070 3.832 1.00 1.00 N ATOM 848 CA ALA A 59 -0.456 -5.034 3.581 1.00 1.00 C ATOM 849 C ALA A 59 -0.882 -6.096 2.579 1.00 1.00 C ATOM 850 O ALA A 59 -1.708 -6.954 2.913 1.00 1.00 O ATOM 851 CB ALA A 59 -0.924 -3.635 3.188 1.00 1.00 C ATOM 0 H ALA A 59 1.464 -4.203 3.619 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.958 -5.278 4.518 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.999 -3.648 3.008 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.700 -2.936 3.994 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -0.408 -3.320 2.281 1.00 1.00 H new ATOM 857 N CYS A 60 -0.308 -6.049 1.376 1.00 1.00 N ATOM 858 CA CYS A 60 -0.698 -6.925 0.286 1.00 1.00 C ATOM 859 C CYS A 60 0.530 -7.604 -0.321 1.00 1.00 C ATOM 860 O CYS A 60 1.103 -7.109 -1.291 1.00 1.00 O ATOM 861 CB CYS A 60 -1.561 -6.151 -0.700 1.00 1.00 C ATOM 862 SG CYS A 60 -3.201 -5.851 0.020 1.00 1.00 S ATOM 0 H CYS A 60 0.441 -5.399 1.136 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.318 -7.745 0.647 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -1.084 -5.203 -0.948 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.659 -6.712 -1.630 1.00 1.00 H new