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 23:sc= 1.16 USER MOD Set 1.2: A 55 SER OG : rot 18:sc= 1.6 USER MOD Set 2.1: A 29 SER OG : rot -130:sc= -0.109 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.09 K(o=0.98,f=-6.7!) USER MOD Single : A 16 GLN : amide:sc= -0.0391 K(o=-0.039,f=-1.8) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= -0.345 K(o=-0.35,f=-1.6) USER MOD Single : A 40 TYR OH : rot -92:sc= 1.28 USER MOD Single : A 46 ASN : amide:sc= -2.12! X(o=-2.1!,f=-2.3) USER MOD Single : A 48 ASN : amide:sc= 1.13 K(o=1.1,f=-6.2!) USER MOD Single : A 49 ASN : amide:sc= -0.142 K(o=-0.14,f=-4.1!) USER MOD Single : A 51 HIS : no HD1:sc= -0.0465 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.907 -1.120 1.144 1.00 1.00 N ATOM 115 CA ALA A 9 -7.135 0.046 0.744 1.00 1.00 C ATOM 116 C ALA A 9 -6.054 -0.366 -0.246 1.00 1.00 C ATOM 117 O ALA A 9 -5.901 0.286 -1.267 1.00 1.00 O ATOM 118 CB ALA A 9 -6.480 0.755 1.932 1.00 1.00 C ATOM 0 HA ALA A 9 -7.832 0.746 0.283 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -5.917 1.617 1.576 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.251 1.087 2.628 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.805 0.066 2.440 1.00 1.00 H new ATOM 124 N CYS A 10 -5.332 -1.457 0.004 1.00 1.00 N ATOM 125 CA CYS A 10 -4.212 -1.825 -0.842 1.00 1.00 C ATOM 126 C CYS A 10 -4.643 -2.099 -2.296 1.00 1.00 C ATOM 127 O CYS A 10 -3.848 -1.905 -3.215 1.00 1.00 O ATOM 128 CB CYS A 10 -3.454 -2.986 -0.191 1.00 1.00 C ATOM 129 SG CYS A 10 -3.950 -4.665 -0.630 1.00 1.00 S ATOM 0 H CYS A 10 -5.505 -2.094 0.782 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.525 -0.983 -0.922 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.397 -2.874 -0.434 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.545 -2.881 0.890 1.00 1.00 H new ATOM 134 N VAL A 11 -5.889 -2.518 -2.528 1.00 1.00 N ATOM 135 CA VAL A 11 -6.450 -2.713 -3.860 1.00 1.00 C ATOM 136 C VAL A 11 -6.843 -1.351 -4.467 1.00 1.00 C ATOM 137 O VAL A 11 -6.699 -1.160 -5.676 1.00 1.00 O ATOM 138 CB VAL A 11 -7.641 -3.697 -3.755 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.318 -3.985 -5.104 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.202 -5.048 -3.156 1.00 1.00 C ATOM 0 H VAL A 11 -6.546 -2.734 -1.779 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.715 -3.151 -4.535 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.358 -3.197 -3.104 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.143 -4.681 -4.956 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.699 -3.055 -5.526 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.592 -4.423 -5.789 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.061 -5.716 -3.096 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.438 -5.496 -3.791 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.796 -4.888 -2.157 1.00 1.00 H new ATOM 150 N LEU A 12 -7.306 -0.408 -3.641 1.00 1.00 N ATOM 151 CA LEU A 12 -7.737 0.929 -4.033 1.00 1.00 C ATOM 152 C LEU A 12 -6.606 1.783 -4.596 1.00 1.00 C ATOM 153 O LEU A 12 -5.550 1.901 -3.972 1.00 1.00 O ATOM 154 CB LEU A 12 -8.481 1.592 -2.867 1.00 1.00 C ATOM 155 CG LEU A 12 -8.619 3.123 -2.763 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.359 3.783 -3.934 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.392 3.429 -1.470 1.00 1.00 C ATOM 0 H LEU A 12 -7.393 -0.567 -2.637 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.434 0.834 -4.866 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.491 1.182 -2.863 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.997 1.255 -1.950 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.609 3.534 -2.775 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.407 4.860 -3.773 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.827 3.578 -4.863 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.370 3.380 -3.999 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.509 4.507 -1.363 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.375 2.960 -1.514 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.841 3.037 -0.615 1.00 1.00 H new ATOM 169 N PRO A 13 -6.804 2.398 -5.776 1.00 1.00 N ATOM 170 CA PRO A 13 -5.864 3.343 -6.359 1.00 1.00 C ATOM 171 C PRO A 13 -5.476 4.451 -5.366 1.00 1.00 C ATOM 172 O PRO A 13 -6.213 4.762 -4.430 1.00 1.00 O ATOM 173 CB PRO A 13 -6.583 3.921 -7.582 1.00 1.00 C ATOM 174 CG PRO A 13 -7.581 2.833 -7.983 1.00 1.00 C ATOM 175 CD PRO A 13 -7.931 2.150 -6.663 1.00 1.00 C ATOM 0 HA PRO A 13 -4.927 2.856 -6.629 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -7.089 4.856 -7.341 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.883 4.136 -8.390 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.465 3.258 -8.460 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -7.143 2.131 -8.692 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.853 2.555 -6.246 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -8.088 1.081 -6.806 1.00 1.00 H new ATOM 183 N ALA A 14 -4.342 5.112 -5.599 1.00 1.00 N ATOM 184 CA ALA A 14 -3.811 6.108 -4.679 1.00 1.00 C ATOM 185 C ALA A 14 -3.864 7.485 -5.330 1.00 1.00 C ATOM 186 O ALA A 14 -3.175 7.735 -6.321 1.00 1.00 O ATOM 187 CB ALA A 14 -2.388 5.720 -4.271 1.00 1.00 C ATOM 0 H ALA A 14 -3.769 4.970 -6.431 1.00 1.00 H new ATOM 0 HA ALA A 14 -4.417 6.147 -3.774 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.991 6.466 -3.582 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -2.402 4.746 -3.782 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.756 5.672 -5.158 1.00 1.00 H new ATOM 193 N VAL A 15 -4.693 8.371 -4.780 1.00 1.00 N ATOM 194 CA VAL A 15 -4.770 9.764 -5.195 1.00 1.00 C ATOM 195 C VAL A 15 -3.537 10.483 -4.645 1.00 1.00 C ATOM 196 O VAL A 15 -3.062 10.198 -3.546 1.00 1.00 O ATOM 197 CB VAL A 15 -6.089 10.370 -4.680 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.164 11.902 -4.710 1.00 1.00 C ATOM 199 CG2 VAL A 15 -7.273 9.800 -5.476 1.00 1.00 C ATOM 0 H VAL A 15 -5.337 8.135 -4.025 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.773 9.868 -6.280 1.00 1.00 H new ATOM 0 HB VAL A 15 -6.133 10.088 -3.628 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.132 12.226 -4.327 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.370 12.317 -4.089 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -6.043 12.252 -5.735 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -8.202 10.233 -5.106 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -7.153 10.045 -6.531 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -7.304 8.717 -5.356 1.00 1.00 H new ATOM 209 N GLN A 16 -3.060 11.450 -5.425 1.00 1.00 N ATOM 210 CA GLN A 16 -1.896 12.281 -5.117 1.00 1.00 C ATOM 211 C GLN A 16 -2.303 13.587 -4.416 1.00 1.00 C ATOM 212 O GLN A 16 -1.490 14.163 -3.701 1.00 1.00 O ATOM 213 CB GLN A 16 -1.047 12.509 -6.383 1.00 1.00 C ATOM 214 CG GLN A 16 -0.524 11.175 -6.973 1.00 1.00 C ATOM 215 CD GLN A 16 0.851 11.269 -7.650 1.00 1.00 C ATOM 216 OE1 GLN A 16 1.713 10.407 -7.486 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.091 12.292 -8.459 1.00 1.00 N ATOM 0 H GLN A 16 -3.487 11.686 -6.321 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.265 11.749 -4.404 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.644 13.029 -7.132 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.203 13.156 -6.143 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.471 10.436 -6.174 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.248 10.806 -7.700 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.380 13.010 -8.599 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.987 12.361 -8.942 1.00 1.00 H new ATOM 226 N GLY A 17 -3.545 14.044 -4.602 1.00 1.00 N ATOM 227 CA GLY A 17 -4.131 15.188 -3.909 1.00 1.00 C ATOM 228 C GLY A 17 -4.062 16.514 -4.668 1.00 1.00 C ATOM 229 O GLY A 17 -3.387 16.614 -5.701 1.00 1.00 O ATOM 0 H GLY A 17 -4.190 13.610 -5.263 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.176 14.965 -3.693 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.626 15.310 -2.951 1.00 1.00 H new ATOM 233 N PRO A 18 -4.783 17.543 -4.185 1.00 1.00 N ATOM 234 CA PRO A 18 -4.847 18.858 -4.816 1.00 1.00 C ATOM 235 C PRO A 18 -3.656 19.758 -4.461 1.00 1.00 C ATOM 236 O PRO A 18 -3.290 20.620 -5.263 1.00 1.00 O ATOM 237 CB PRO A 18 -6.163 19.466 -4.320 1.00 1.00 C ATOM 238 CG PRO A 18 -6.360 18.842 -2.938 1.00 1.00 C ATOM 239 CD PRO A 18 -5.751 17.449 -3.095 1.00 1.00 C ATOM 0 HA PRO A 18 -4.804 18.767 -5.901 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.104 20.553 -4.263 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.990 19.226 -4.988 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.856 19.417 -2.161 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.414 18.792 -2.665 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.267 17.130 -2.172 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.521 16.712 -3.322 1.00 1.00 H new ATOM 247 N CYS A 19 -3.038 19.584 -3.288 1.00 1.00 N ATOM 248 CA CYS A 19 -1.962 20.459 -2.829 1.00 1.00 C ATOM 249 C CYS A 19 -0.684 20.201 -3.617 1.00 1.00 C ATOM 250 O CYS A 19 -0.547 19.191 -4.312 1.00 1.00 O ATOM 251 CB CYS A 19 -1.726 20.292 -1.327 1.00 1.00 C ATOM 252 SG CYS A 19 -3.273 20.389 -0.412 1.00 1.00 S ATOM 0 H CYS A 19 -3.270 18.836 -2.635 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.264 21.491 -3.006 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.247 19.332 -1.136 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -1.043 21.065 -0.975 1.00 1.00 H new ATOM 257 N ARG A 20 0.271 21.124 -3.509 1.00 1.00 N ATOM 258 CA ARG A 20 1.515 21.109 -4.291 1.00 1.00 C ATOM 259 C ARG A 20 2.769 20.838 -3.463 1.00 1.00 C ATOM 260 O ARG A 20 3.885 20.948 -3.959 1.00 1.00 O ATOM 261 CB ARG A 20 1.636 22.387 -5.116 1.00 1.00 C ATOM 262 CG ARG A 20 0.553 22.632 -6.192 1.00 1.00 C ATOM 263 CD ARG A 20 0.396 21.584 -7.309 1.00 1.00 C ATOM 264 NE ARG A 20 -0.298 20.372 -6.845 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.307 19.680 -7.388 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.910 20.082 -8.506 1.00 1.00 N ATOM 267 NH2 ARG A 20 -1.673 18.554 -6.787 1.00 1.00 N ATOM 0 H ARG A 20 0.205 21.915 -2.869 1.00 1.00 H new ATOM 0 HA ARG A 20 1.446 20.258 -4.969 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.631 23.235 -4.431 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.608 22.382 -5.609 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.407 22.726 -5.685 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.760 23.593 -6.662 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.158 22.022 -8.139 1.00 1.00 H new ATOM 0 HD3 ARG A 20 1.380 21.313 -7.690 1.00 1.00 H new ATOM 0 HE ARG A 20 0.048 19.996 -5.962 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.605 20.937 -8.971 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.676 19.534 -8.897 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.190 18.246 -5.943 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -2.438 17.997 -7.169 1.00 1.00 H new ATOM 281 N GLY A 21 2.570 20.578 -2.184 1.00 1.00 N ATOM 282 CA GLY A 21 3.625 20.144 -1.280 1.00 1.00 C ATOM 283 C GLY A 21 3.734 18.651 -1.615 1.00 1.00 C ATOM 284 O GLY A 21 2.735 18.074 -2.046 1.00 1.00 O ATOM 0 H GLY A 21 1.658 20.663 -1.735 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.561 20.673 -1.461 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.362 20.310 -0.235 1.00 1.00 H new ATOM 288 N TRP A 22 4.871 17.989 -1.409 1.00 1.00 N ATOM 289 CA TRP A 22 5.050 16.618 -1.843 1.00 1.00 C ATOM 290 C TRP A 22 5.728 15.846 -0.724 1.00 1.00 C ATOM 291 O TRP A 22 6.741 16.267 -0.170 1.00 1.00 O ATOM 292 CB TRP A 22 5.877 16.591 -3.137 1.00 1.00 C ATOM 293 CG TRP A 22 5.375 17.431 -4.283 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.123 18.343 -4.942 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.058 17.471 -4.926 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.370 18.954 -5.923 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.094 18.436 -5.978 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.830 16.801 -4.737 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.989 18.697 -6.807 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.731 17.011 -5.590 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.821 17.938 -6.641 1.00 1.00 C ATOM 0 H TRP A 22 5.683 18.390 -0.940 1.00 1.00 H new ATOM 0 HA TRP A 22 4.090 16.149 -2.059 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.891 16.913 -2.899 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.942 15.557 -3.477 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.159 18.562 -4.731 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.714 19.696 -6.532 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.731 16.108 -3.915 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.039 19.470 -7.560 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.816 16.458 -5.436 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.992 18.066 -7.321 1.00 1.00 H new ATOM 312 N GLU A 23 5.122 14.717 -0.413 1.00 1.00 N ATOM 313 CA GLU A 23 5.402 13.781 0.657 1.00 1.00 C ATOM 314 C GLU A 23 5.442 12.384 -0.007 1.00 1.00 C ATOM 315 O GLU A 23 4.428 11.947 -0.553 1.00 1.00 O ATOM 316 CB GLU A 23 4.269 13.983 1.691 1.00 1.00 C ATOM 317 CG GLU A 23 4.111 12.917 2.769 1.00 1.00 C ATOM 318 CD GLU A 23 5.226 12.854 3.809 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.295 12.293 3.492 1.00 1.00 O ATOM 320 OE2 GLU A 23 4.885 12.981 5.006 1.00 1.00 O ATOM 0 H GLU A 23 4.329 14.398 -0.970 1.00 1.00 H new ATOM 0 HA GLU A 23 6.348 13.914 1.182 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.429 14.941 2.185 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.326 14.057 1.149 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.167 13.087 3.286 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.037 11.944 2.283 1.00 1.00 H new ATOM 327 N PRO A 24 6.589 11.678 -0.058 1.00 1.00 N ATOM 328 CA PRO A 24 6.685 10.341 -0.651 1.00 1.00 C ATOM 329 C PRO A 24 5.892 9.344 0.185 1.00 1.00 C ATOM 330 O PRO A 24 6.041 9.217 1.407 1.00 1.00 O ATOM 331 CB PRO A 24 8.182 10.015 -0.674 1.00 1.00 C ATOM 332 CG PRO A 24 8.751 10.836 0.480 1.00 1.00 C ATOM 333 CD PRO A 24 7.876 12.087 0.484 1.00 1.00 C ATOM 0 HA PRO A 24 6.266 10.293 -1.656 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.362 8.949 -0.533 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.637 10.292 -1.625 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.688 10.298 1.426 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.801 11.080 0.321 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.766 12.483 1.494 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.321 12.877 -0.121 1.00 1.00 H new ATOM 341 N ARG A 25 5.042 8.594 -0.504 1.00 1.00 N ATOM 342 CA ARG A 25 4.287 7.499 0.072 1.00 1.00 C ATOM 343 C ARG A 25 4.450 6.286 -0.808 1.00 1.00 C ATOM 344 O ARG A 25 5.133 6.328 -1.827 1.00 1.00 O ATOM 345 CB ARG A 25 2.821 7.916 0.290 1.00 1.00 C ATOM 346 CG ARG A 25 2.680 8.877 1.475 1.00 1.00 C ATOM 347 CD ARG A 25 3.055 8.181 2.789 1.00 1.00 C ATOM 348 NE ARG A 25 2.816 9.066 3.925 1.00 1.00 N ATOM 349 CZ ARG A 25 3.705 9.943 4.404 1.00 1.00 C ATOM 350 NH1 ARG A 25 4.974 9.927 3.992 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.309 10.829 5.313 1.00 1.00 N ATOM 0 H ARG A 25 4.858 8.736 -1.497 1.00 1.00 H new ATOM 0 HA ARG A 25 4.667 7.238 1.060 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.439 8.392 -0.613 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.212 7.029 0.465 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.321 9.746 1.323 1.00 1.00 H new ATOM 0 HG3 ARG A 25 1.655 9.243 1.532 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.471 7.268 2.903 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.104 7.887 2.765 1.00 1.00 H new ATOM 0 HE ARG A 25 1.908 9.012 4.386 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.278 9.239 3.302 1.00 1.00 H new ATOM 0 HH12 ARG A 25 5.640 10.602 4.367 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.341 10.832 5.634 1.00 1.00 H new ATOM 0 HH22 ARG A 25 3.973 11.505 5.689 1.00 1.00 H new ATOM 365 N TRP A 26 3.876 5.187 -0.359 1.00 1.00 N ATOM 366 CA TRP A 26 3.928 3.884 -0.975 1.00 1.00 C ATOM 367 C TRP A 26 2.489 3.401 -1.054 1.00 1.00 C ATOM 368 O TRP A 26 1.735 3.635 -0.110 1.00 1.00 O ATOM 369 CB TRP A 26 4.828 2.991 -0.109 1.00 1.00 C ATOM 370 CG TRP A 26 6.286 3.252 -0.294 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.029 4.210 0.303 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.157 2.608 -1.251 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.305 4.199 -0.231 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.424 3.257 -1.235 1.00 1.00 C ATOM 375 CE3 TRP A 26 6.967 1.552 -2.157 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.456 2.880 -2.108 1.00 1.00 C ATOM 377 CZ3 TRP A 26 7.953 1.242 -3.102 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.211 1.860 -3.045 1.00 1.00 C ATOM 0 H TRP A 26 3.327 5.185 0.501 1.00 1.00 H new ATOM 0 HA TRP A 26 4.352 3.880 -1.979 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.571 3.139 0.940 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.622 1.947 -0.343 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.681 4.879 1.076 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.062 4.809 0.077 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.055 0.975 -2.125 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.420 3.364 -2.061 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.743 0.522 -3.880 1.00 1.00 H new ATOM 0 HH2 TRP A 26 9.994 1.552 -3.722 1.00 1.00 H new ATOM 389 N ALA A 27 2.104 2.773 -2.163 1.00 1.00 N ATOM 390 CA ALA A 27 0.780 2.200 -2.357 1.00 1.00 C ATOM 391 C ALA A 27 0.938 0.847 -3.033 1.00 1.00 C ATOM 392 O ALA A 27 1.840 0.684 -3.868 1.00 1.00 O ATOM 393 CB ALA A 27 -0.087 3.118 -3.226 1.00 1.00 C ATOM 0 H ALA A 27 2.719 2.647 -2.967 1.00 1.00 H new ATOM 0 HA ALA A 27 0.287 2.087 -1.391 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -1.072 2.670 -3.358 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -0.191 4.088 -2.739 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.385 3.250 -4.200 1.00 1.00 H new ATOM 399 N TYR A 28 0.071 -0.103 -2.688 1.00 1.00 N ATOM 400 CA TYR A 28 0.061 -1.413 -3.318 1.00 1.00 C ATOM 401 C TYR A 28 -0.687 -1.371 -4.637 1.00 1.00 C ATOM 402 O TYR A 28 -1.598 -0.569 -4.839 1.00 1.00 O ATOM 403 CB TYR A 28 -0.600 -2.462 -2.423 1.00 1.00 C ATOM 404 CG TYR A 28 -0.572 -3.875 -2.996 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.628 -4.609 -3.016 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.745 -4.478 -3.494 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.656 -5.927 -3.504 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.724 -5.798 -3.980 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.521 -6.534 -3.983 1.00 1.00 C ATOM 410 OH TYR A 28 -0.506 -7.824 -4.411 1.00 1.00 O ATOM 0 H TYR A 28 -0.640 0.017 -1.966 1.00 1.00 H new ATOM 0 HA TYR A 28 1.102 -1.688 -3.487 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -0.101 -2.464 -1.454 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.636 -2.173 -2.247 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.538 -4.155 -2.652 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.670 -3.920 -3.502 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.585 -6.477 -3.512 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.632 -6.249 -4.352 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.404 -8.081 -4.706 1.00 1.00 H new ATOM 420 N SER A 29 -0.144 -2.059 -5.627 1.00 1.00 N ATOM 421 CA SER A 29 -0.765 -2.268 -6.910 1.00 1.00 C ATOM 422 C SER A 29 -0.985 -3.774 -7.070 1.00 1.00 C ATOM 423 O SER A 29 0.019 -4.476 -7.227 1.00 1.00 O ATOM 424 CB SER A 29 0.102 -1.558 -7.932 1.00 1.00 C ATOM 425 OG SER A 29 -0.203 -0.186 -7.742 1.00 1.00 O ATOM 0 H SER A 29 0.773 -2.500 -5.550 1.00 1.00 H new ATOM 0 HA SER A 29 -1.759 -1.839 -7.040 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.161 -1.759 -7.767 1.00 1.00 H new ATOM 0 HB3 SER A 29 -0.129 -1.882 -8.947 1.00 1.00 H new ATOM 0 HG SER A 29 -0.411 0.226 -8.607 1.00 1.00 H new ATOM 431 N PRO A 30 -2.233 -4.280 -7.110 1.00 1.00 N ATOM 432 CA PRO A 30 -2.486 -5.693 -7.373 1.00 1.00 C ATOM 433 C PRO A 30 -2.087 -6.060 -8.803 1.00 1.00 C ATOM 434 O PRO A 30 -1.549 -7.137 -9.032 1.00 1.00 O ATOM 435 CB PRO A 30 -3.980 -5.911 -7.110 1.00 1.00 C ATOM 436 CG PRO A 30 -4.596 -4.526 -7.297 1.00 1.00 C ATOM 437 CD PRO A 30 -3.485 -3.576 -6.855 1.00 1.00 C ATOM 0 HA PRO A 30 -1.890 -6.340 -6.729 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.406 -6.634 -7.805 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.156 -6.294 -6.105 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.883 -4.352 -8.334 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.494 -4.402 -6.692 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.527 -2.640 -7.412 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.583 -3.324 -5.799 1.00 1.00 H new ATOM 445 N LEU A 31 -2.261 -5.138 -9.757 1.00 1.00 N ATOM 446 CA LEU A 31 -1.850 -5.310 -11.148 1.00 1.00 C ATOM 447 C LEU A 31 -0.329 -5.407 -11.300 1.00 1.00 C ATOM 448 O LEU A 31 0.152 -5.902 -12.314 1.00 1.00 O ATOM 449 CB LEU A 31 -2.408 -4.171 -12.004 1.00 1.00 C ATOM 450 CG LEU A 31 -3.887 -4.411 -12.359 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.482 -3.104 -12.863 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.072 -5.490 -13.436 1.00 1.00 C ATOM 0 H LEU A 31 -2.700 -4.235 -9.576 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.262 -6.257 -11.496 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.309 -3.228 -11.467 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.822 -4.080 -12.919 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.391 -4.761 -11.458 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.530 -3.256 -13.119 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.405 -2.345 -12.084 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.937 -2.773 -13.747 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.134 -5.616 -13.646 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.556 -5.187 -14.347 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.658 -6.433 -13.081 1.00 1.00 H new ATOM 464 N LEU A 32 0.430 -4.921 -10.314 1.00 1.00 N ATOM 465 CA LEU A 32 1.884 -5.051 -10.241 1.00 1.00 C ATOM 466 C LEU A 32 2.278 -6.133 -9.234 1.00 1.00 C ATOM 467 O LEU A 32 3.460 -6.441 -9.095 1.00 1.00 O ATOM 468 CB LEU A 32 2.462 -3.702 -9.800 1.00 1.00 C ATOM 469 CG LEU A 32 2.585 -2.686 -10.951 1.00 1.00 C ATOM 470 CD1 LEU A 32 2.871 -1.285 -10.395 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.712 -3.058 -11.926 1.00 1.00 C ATOM 0 H LEU A 32 0.036 -4.412 -9.523 1.00 1.00 H new ATOM 0 HA LEU A 32 2.276 -5.336 -11.217 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.829 -3.281 -9.019 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.446 -3.863 -9.360 1.00 1.00 H new ATOM 0 HG LEU A 32 1.636 -2.699 -11.487 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.956 -0.577 -11.219 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.056 -0.981 -9.738 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.805 -1.300 -9.833 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.764 -2.315 -12.722 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.662 -3.084 -11.392 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.511 -4.039 -12.357 1.00 1.00 H new ATOM 483 N GLN A 33 1.292 -6.686 -8.525 1.00 1.00 N ATOM 484 CA GLN A 33 1.331 -7.624 -7.440 1.00 1.00 C ATOM 485 C GLN A 33 2.344 -7.159 -6.375 1.00 1.00 C ATOM 486 O GLN A 33 2.966 -7.981 -5.707 1.00 1.00 O ATOM 487 CB GLN A 33 1.550 -9.013 -8.059 1.00 1.00 C ATOM 488 CG GLN A 33 1.074 -10.089 -7.092 1.00 1.00 C ATOM 489 CD GLN A 33 1.735 -11.447 -7.344 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.320 -12.075 -6.467 1.00 1.00 O ATOM 491 NE2 GLN A 33 1.646 -11.953 -8.565 1.00 1.00 N ATOM 0 H GLN A 33 0.326 -6.442 -8.742 1.00 1.00 H new ATOM 0 HA GLN A 33 0.400 -7.686 -6.876 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.007 -9.091 -9.001 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.606 -9.157 -8.287 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.284 -9.772 -6.071 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -0.007 -10.195 -7.177 1.00 1.00 H new ATOM 0 HE21 GLN A 33 1.161 -11.435 -9.298 1.00 1.00 H new ATOM 0 HE22 GLN A 33 2.063 -12.861 -8.773 1.00 1.00 H new ATOM 500 N GLN A 34 2.550 -5.842 -6.230 1.00 1.00 N ATOM 501 CA GLN A 34 3.571 -5.288 -5.342 1.00 1.00 C ATOM 502 C GLN A 34 3.303 -3.795 -5.137 1.00 1.00 C ATOM 503 O GLN A 34 2.514 -3.178 -5.858 1.00 1.00 O ATOM 504 CB GLN A 34 4.978 -5.506 -5.946 1.00 1.00 C ATOM 505 CG GLN A 34 6.102 -5.442 -4.900 1.00 1.00 C ATOM 506 CD GLN A 34 7.450 -5.862 -5.480 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.003 -5.195 -6.353 1.00 1.00 O ATOM 508 NE2 GLN A 34 8.085 -6.879 -4.926 1.00 1.00 N ATOM 0 H GLN A 34 2.010 -5.134 -6.728 1.00 1.00 H new ATOM 0 HA GLN A 34 3.530 -5.796 -4.379 1.00 1.00 H new ATOM 0 HB2 GLN A 34 5.007 -6.476 -6.442 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.159 -4.751 -6.711 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.176 -4.427 -4.510 1.00 1.00 H new ATOM 0 HG3 GLN A 34 5.852 -6.089 -4.059 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.627 -7.433 -4.202 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.033 -7.111 -5.222 1.00 1.00 H new ATOM 517 N CYS A 35 3.992 -3.187 -4.171 1.00 1.00 N ATOM 518 CA CYS A 35 3.895 -1.762 -3.908 1.00 1.00 C ATOM 519 C CYS A 35 4.914 -0.946 -4.681 1.00 1.00 C ATOM 520 O CYS A 35 6.068 -1.349 -4.848 1.00 1.00 O ATOM 521 CB CYS A 35 4.076 -1.464 -2.425 1.00 1.00 C ATOM 522 SG CYS A 35 2.775 -2.124 -1.376 1.00 1.00 S ATOM 0 H CYS A 35 4.635 -3.677 -3.549 1.00 1.00 H new ATOM 0 HA CYS A 35 2.897 -1.474 -4.237 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.033 -1.872 -2.098 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.126 -0.384 -2.287 1.00 1.00 H new ATOM 527 N HIS A 36 4.507 0.272 -5.032 1.00 1.00 N ATOM 528 CA HIS A 36 5.352 1.282 -5.670 1.00 1.00 C ATOM 529 C HIS A 36 5.291 2.584 -4.862 1.00 1.00 C ATOM 530 O HIS A 36 4.298 2.796 -4.159 1.00 1.00 O ATOM 531 CB HIS A 36 4.901 1.491 -7.128 1.00 1.00 C ATOM 532 CG HIS A 36 3.494 2.026 -7.270 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.091 3.339 -7.074 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.389 1.285 -7.585 1.00 1.00 C ATOM 535 CE1 HIS A 36 1.756 3.387 -7.245 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.317 2.154 -7.566 1.00 1.00 N ATOM 0 H HIS A 36 3.552 0.594 -4.876 1.00 1.00 H new ATOM 0 HA HIS A 36 6.389 0.946 -5.689 1.00 1.00 H new ATOM 0 HB2 HIS A 36 5.591 2.180 -7.615 1.00 1.00 H new ATOM 0 HB3 HIS A 36 4.972 0.541 -7.658 1.00 1.00 H new ATOM 0 HD1 HIS A 36 3.697 4.126 -6.842 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.361 0.228 -7.805 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.139 4.268 -7.142 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.348 1.903 -7.763 1.00 1.00 H new ATOM 545 N PRO A 37 6.305 3.463 -4.947 1.00 1.00 N ATOM 546 CA PRO A 37 6.235 4.770 -4.314 1.00 1.00 C ATOM 547 C PRO A 37 5.268 5.659 -5.098 1.00 1.00 C ATOM 548 O PRO A 37 4.862 5.296 -6.210 1.00 1.00 O ATOM 549 CB PRO A 37 7.655 5.337 -4.326 1.00 1.00 C ATOM 550 CG PRO A 37 8.432 4.494 -5.343 1.00 1.00 C ATOM 551 CD PRO A 37 7.513 3.342 -5.747 1.00 1.00 C ATOM 0 HA PRO A 37 5.866 4.713 -3.290 1.00 1.00 H new ATOM 0 HB2 PRO A 37 7.654 6.389 -4.610 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.110 5.274 -3.337 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.709 5.092 -6.211 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.357 4.117 -4.908 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.278 3.390 -6.810 1.00 1.00 H new ATOM 0 HD3 PRO A 37 7.998 2.382 -5.571 1.00 1.00 H new ATOM 559 N PHE A 38 4.892 6.814 -4.550 1.00 1.00 N ATOM 560 CA PHE A 38 4.087 7.801 -5.253 1.00 1.00 C ATOM 561 C PHE A 38 4.277 9.144 -4.566 1.00 1.00 C ATOM 562 O PHE A 38 4.819 9.208 -3.455 1.00 1.00 O ATOM 563 CB PHE A 38 2.606 7.387 -5.365 1.00 1.00 C ATOM 564 CG PHE A 38 1.752 7.445 -4.111 1.00 1.00 C ATOM 565 CD1 PHE A 38 1.790 6.401 -3.165 1.00 1.00 C ATOM 566 CD2 PHE A 38 0.820 8.488 -3.954 1.00 1.00 C ATOM 567 CE1 PHE A 38 0.895 6.408 -2.078 1.00 1.00 C ATOM 568 CE2 PHE A 38 -0.081 8.481 -2.877 1.00 1.00 C ATOM 569 CZ PHE A 38 -0.041 7.444 -1.932 1.00 1.00 C ATOM 0 H PHE A 38 5.141 7.089 -3.600 1.00 1.00 H new ATOM 0 HA PHE A 38 4.425 7.877 -6.286 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.138 8.022 -6.117 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.573 6.366 -5.745 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.504 5.598 -3.274 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.798 9.299 -4.667 1.00 1.00 H new ATOM 0 HE1 PHE A 38 0.929 5.610 -1.351 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.806 9.275 -2.776 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.726 7.443 -1.097 1.00 1.00 H new ATOM 579 N VAL A 39 3.864 10.212 -5.241 1.00 1.00 N ATOM 580 CA VAL A 39 3.925 11.557 -4.712 1.00 1.00 C ATOM 581 C VAL A 39 2.551 11.805 -4.102 1.00 1.00 C ATOM 582 O VAL A 39 1.548 11.818 -4.808 1.00 1.00 O ATOM 583 CB VAL A 39 4.304 12.530 -5.846 1.00 1.00 C ATOM 584 CG1 VAL A 39 4.132 13.981 -5.406 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.766 12.322 -6.275 1.00 1.00 C ATOM 0 H VAL A 39 3.474 10.160 -6.182 1.00 1.00 H new ATOM 0 HA VAL A 39 4.687 11.705 -3.947 1.00 1.00 H new ATOM 0 HB VAL A 39 3.638 12.323 -6.684 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.407 14.645 -6.226 1.00 1.00 H new ATOM 0 HG12 VAL A 39 3.092 14.157 -5.130 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.774 14.180 -4.548 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.013 13.019 -7.076 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.424 12.500 -5.424 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.899 11.300 -6.629 1.00 1.00 H new ATOM 595 N TYR A 40 2.491 11.956 -2.789 1.00 1.00 N ATOM 596 CA TYR A 40 1.279 12.293 -2.069 1.00 1.00 C ATOM 597 C TYR A 40 1.423 13.751 -1.638 1.00 1.00 C ATOM 598 O TYR A 40 2.528 14.211 -1.354 1.00 1.00 O ATOM 599 CB TYR A 40 1.148 11.281 -0.929 1.00 1.00 C ATOM 600 CG TYR A 40 0.224 11.647 0.199 1.00 1.00 C ATOM 601 CD1 TYR A 40 -1.170 11.684 0.016 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.782 11.924 1.456 1.00 1.00 C ATOM 603 CE1 TYR A 40 -2.003 11.980 1.108 1.00 1.00 C ATOM 604 CE2 TYR A 40 -0.044 12.202 2.549 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.447 12.220 2.384 1.00 1.00 C ATOM 606 OH TYR A 40 -2.245 12.462 3.454 1.00 1.00 O ATOM 0 H TYR A 40 3.304 11.845 -2.183 1.00 1.00 H new ATOM 0 HA TYR A 40 0.358 12.227 -2.648 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.810 10.335 -1.352 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.140 11.108 -0.513 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.597 11.486 -0.956 1.00 1.00 H new ATOM 0 HD2 TYR A 40 1.855 11.922 1.580 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -3.073 12.024 0.971 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.390 12.403 3.518 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.384 13.428 3.546 1.00 1.00 H new ATOM 616 N GLY A 41 0.324 14.500 -1.603 1.00 1.00 N ATOM 617 CA GLY A 41 0.360 15.931 -1.339 1.00 1.00 C ATOM 618 C GLY A 41 0.297 16.308 0.139 1.00 1.00 C ATOM 619 O GLY A 41 0.211 17.496 0.451 1.00 1.00 O ATOM 0 H GLY A 41 -0.614 14.130 -1.757 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.274 16.343 -1.767 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.475 16.403 -1.857 1.00 1.00 H new ATOM 623 N GLY A 42 0.284 15.331 1.051 1.00 1.00 N ATOM 624 CA GLY A 42 0.101 15.528 2.487 1.00 1.00 C ATOM 625 C GLY A 42 -1.376 15.738 2.802 1.00 1.00 C ATOM 626 O GLY A 42 -1.900 15.104 3.716 1.00 1.00 O ATOM 0 H GLY A 42 0.405 14.350 0.799 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.478 14.662 3.032 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.678 16.390 2.820 1.00 1.00 H new ATOM 630 N CYS A 43 -2.025 16.633 2.062 1.00 1.00 N ATOM 631 CA CYS A 43 -3.456 16.878 2.101 1.00 1.00 C ATOM 632 C CYS A 43 -4.173 15.690 1.427 1.00 1.00 C ATOM 633 O CYS A 43 -3.536 14.672 1.148 1.00 1.00 O ATOM 634 CB CYS A 43 -3.768 18.260 1.540 1.00 1.00 C ATOM 635 SG CYS A 43 -3.739 18.430 -0.247 1.00 1.00 S ATOM 0 H CYS A 43 -1.543 17.231 1.391 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.843 16.917 3.119 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.756 18.556 1.894 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -3.053 18.967 1.961 1.00 1.00 H new ATOM 640 N GLU A 44 -5.489 15.789 1.231 1.00 1.00 N ATOM 641 CA GLU A 44 -6.394 14.746 0.742 1.00 1.00 C ATOM 642 C GLU A 44 -5.761 13.777 -0.269 1.00 1.00 C ATOM 643 O GLU A 44 -5.153 14.158 -1.270 1.00 1.00 O ATOM 644 CB GLU A 44 -7.624 15.370 0.068 1.00 1.00 C ATOM 645 CG GLU A 44 -8.396 16.342 0.965 1.00 1.00 C ATOM 646 CD GLU A 44 -7.770 17.739 0.944 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.923 18.445 -0.076 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.042 18.040 1.917 1.00 1.00 O ATOM 0 H GLU A 44 -5.985 16.659 1.423 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.661 14.177 1.632 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.305 15.896 -0.832 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.296 14.573 -0.250 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.432 16.401 0.633 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.410 15.963 1.987 1.00 1.00 H new ATOM 655 N GLY A 45 -6.005 12.492 -0.028 1.00 1.00 N ATOM 656 CA GLY A 45 -5.534 11.335 -0.763 1.00 1.00 C ATOM 657 C GLY A 45 -6.261 10.119 -0.189 1.00 1.00 C ATOM 658 O GLY A 45 -7.027 10.264 0.768 1.00 1.00 O ATOM 0 H GLY A 45 -6.591 12.215 0.760 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.742 11.443 -1.827 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.455 11.224 -0.659 1.00 1.00 H new ATOM 662 N ASN A 46 -6.030 8.925 -0.741 1.00 1.00 N ATOM 663 CA ASN A 46 -6.799 7.752 -0.313 1.00 1.00 C ATOM 664 C ASN A 46 -6.044 7.008 0.784 1.00 1.00 C ATOM 665 O ASN A 46 -4.902 7.325 1.120 1.00 1.00 O ATOM 666 CB ASN A 46 -7.160 6.785 -1.458 1.00 1.00 C ATOM 667 CG ASN A 46 -7.872 7.422 -2.647 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.206 8.598 -2.646 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.111 6.670 -3.701 1.00 1.00 N ATOM 0 H ASN A 46 -5.336 8.746 -1.466 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.747 8.132 0.068 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.245 6.312 -1.814 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.793 5.993 -1.057 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.575 7.069 -4.517 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.832 5.689 -3.701 1.00 1.00 H new ATOM 676 N GLY A 47 -6.685 5.957 1.290 1.00 1.00 N ATOM 677 CA GLY A 47 -6.215 5.176 2.430 1.00 1.00 C ATOM 678 C GLY A 47 -5.067 4.230 2.088 1.00 1.00 C ATOM 679 O GLY A 47 -4.410 3.724 2.993 1.00 1.00 O ATOM 0 H GLY A 47 -7.568 5.617 0.908 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.892 5.856 3.218 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -7.046 4.596 2.830 1.00 1.00 H new ATOM 683 N ASN A 48 -4.809 3.988 0.798 1.00 1.00 N ATOM 684 CA ASN A 48 -3.672 3.205 0.323 1.00 1.00 C ATOM 685 C ASN A 48 -2.433 4.091 0.437 1.00 1.00 C ATOM 686 O ASN A 48 -1.932 4.630 -0.552 1.00 1.00 O ATOM 687 CB ASN A 48 -3.945 2.731 -1.107 1.00 1.00 C ATOM 688 CG ASN A 48 -2.953 1.663 -1.597 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.954 1.349 -0.953 1.00 1.00 O ATOM 690 ND2 ASN A 48 -3.206 1.056 -2.740 1.00 1.00 N ATOM 0 H ASN A 48 -5.398 4.339 0.043 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.509 2.306 0.918 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.957 2.329 -1.161 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.906 3.588 -1.779 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.575 0.332 -3.084 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -4.033 1.310 -3.281 1.00 1.00 H new ATOM 697 N ASN A 49 -1.992 4.316 1.677 1.00 1.00 N ATOM 698 CA ASN A 49 -0.919 5.231 2.012 1.00 1.00 C ATOM 699 C ASN A 49 -0.016 4.523 3.015 1.00 1.00 C ATOM 700 O ASN A 49 -0.374 4.327 4.174 1.00 1.00 O ATOM 701 CB ASN A 49 -1.600 6.476 2.619 1.00 1.00 C ATOM 702 CG ASN A 49 -0.705 7.693 2.802 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.197 7.724 3.638 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.964 8.745 2.040 1.00 1.00 N ATOM 0 H ASN A 49 -2.388 3.849 2.493 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.308 5.531 1.161 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.438 6.757 1.981 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -2.015 6.204 3.589 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -0.412 9.597 2.142 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.715 8.703 1.351 1.00 1.00 H new ATOM 711 N PHE A 50 1.208 4.221 2.596 1.00 1.00 N ATOM 712 CA PHE A 50 2.207 3.521 3.386 1.00 1.00 C ATOM 713 C PHE A 50 3.426 4.414 3.453 1.00 1.00 C ATOM 714 O PHE A 50 3.739 5.153 2.517 1.00 1.00 O ATOM 715 CB PHE A 50 2.544 2.150 2.772 1.00 1.00 C ATOM 716 CG PHE A 50 1.392 1.163 2.876 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.380 1.143 1.897 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.286 0.318 3.999 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.729 0.292 2.041 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.169 -0.522 4.146 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.843 -0.534 3.170 1.00 1.00 C ATOM 0 H PHE A 50 1.541 4.467 1.664 1.00 1.00 H new ATOM 0 HA PHE A 50 1.830 3.318 4.389 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.811 2.282 1.723 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.418 1.736 3.274 1.00 1.00 H new ATOM 0 HD1 PHE A 50 0.456 1.785 1.032 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.064 0.316 4.748 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -1.496 0.274 1.281 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.088 -1.161 5.013 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.704 -1.176 3.288 1.00 1.00 H new ATOM 731 N HIS A 51 4.163 4.305 4.554 1.00 1.00 N ATOM 732 CA HIS A 51 5.320 5.159 4.780 1.00 1.00 C ATOM 733 C HIS A 51 6.596 4.482 4.289 1.00 1.00 C ATOM 734 O HIS A 51 7.624 5.147 4.224 1.00 1.00 O ATOM 735 CB HIS A 51 5.429 5.498 6.271 1.00 1.00 C ATOM 736 CG HIS A 51 4.432 6.543 6.727 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.733 7.855 7.060 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.081 6.366 6.881 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.583 8.452 7.432 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.564 7.571 7.319 1.00 1.00 N ATOM 0 H HIS A 51 3.979 3.635 5.301 1.00 1.00 H new ATOM 0 HA HIS A 51 5.191 6.082 4.215 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.283 4.589 6.854 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.438 5.853 6.482 1.00 1.00 H new ATOM 0 HD2 HIS A 51 2.526 5.458 6.695 1.00 1.00 H new ATOM 0 HE1 HIS A 51 3.490 9.474 7.768 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.583 7.762 7.522 1.00 1.00 H new ATOM 749 N SER A 52 6.546 3.206 3.904 1.00 1.00 N ATOM 750 CA SER A 52 7.726 2.517 3.405 1.00 1.00 C ATOM 751 C SER A 52 7.371 1.352 2.498 1.00 1.00 C ATOM 752 O SER A 52 6.266 0.808 2.555 1.00 1.00 O ATOM 753 CB SER A 52 8.661 2.124 4.565 1.00 1.00 C ATOM 754 OG SER A 52 7.986 1.688 5.733 1.00 1.00 O ATOM 0 H SER A 52 5.702 2.634 3.930 1.00 1.00 H new ATOM 0 HA SER A 52 8.281 3.211 2.774 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.328 1.331 4.227 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.287 2.980 4.819 1.00 1.00 H new ATOM 0 HG SER A 52 7.088 1.375 5.495 1.00 1.00 H new ATOM 760 N ARG A 53 8.351 0.971 1.681 1.00 1.00 N ATOM 761 CA ARG A 53 8.309 -0.160 0.774 1.00 1.00 C ATOM 762 C ARG A 53 8.021 -1.456 1.508 1.00 1.00 C ATOM 763 O ARG A 53 7.026 -2.097 1.188 1.00 1.00 O ATOM 764 CB ARG A 53 9.637 -0.221 0.019 1.00 1.00 C ATOM 765 CG ARG A 53 9.789 -1.465 -0.858 1.00 1.00 C ATOM 766 CD ARG A 53 8.735 -1.691 -1.946 1.00 1.00 C ATOM 767 NE ARG A 53 8.994 -2.986 -2.575 1.00 1.00 N ATOM 768 CZ ARG A 53 9.102 -3.329 -3.859 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.582 -2.609 -4.849 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.729 -4.457 -4.137 1.00 1.00 N ATOM 0 H ARG A 53 9.238 1.472 1.636 1.00 1.00 H new ATOM 0 HA ARG A 53 7.492 -0.028 0.064 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.731 0.667 -0.606 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.455 -0.192 0.738 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.766 -1.421 -1.339 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.794 -2.339 -0.206 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.734 -1.672 -1.515 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.778 -0.893 -2.688 1.00 1.00 H new ATOM 0 HE ARG A 53 9.112 -3.758 -1.919 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.072 -1.750 -4.642 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.693 -2.916 -5.815 1.00 1.00 H new ATOM 0 HH21 ARG A 53 10.109 -5.029 -3.382 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.834 -4.757 -5.106 1.00 1.00 H new ATOM 784 N GLU A 54 8.847 -1.803 2.495 1.00 1.00 N ATOM 785 CA GLU A 54 8.732 -3.097 3.149 1.00 1.00 C ATOM 786 C GLU A 54 7.402 -3.249 3.863 1.00 1.00 C ATOM 787 O GLU A 54 6.708 -4.229 3.659 1.00 1.00 O ATOM 788 CB GLU A 54 9.900 -3.316 4.099 1.00 1.00 C ATOM 789 CG GLU A 54 10.068 -4.820 4.353 1.00 1.00 C ATOM 790 CD GLU A 54 10.242 -5.634 3.058 1.00 1.00 C ATOM 791 OE1 GLU A 54 11.098 -5.228 2.245 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.449 -6.578 2.833 1.00 1.00 O ATOM 0 H GLU A 54 9.595 -1.209 2.853 1.00 1.00 H new ATOM 0 HA GLU A 54 8.768 -3.867 2.379 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.814 -2.903 3.672 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.723 -2.794 5.039 1.00 1.00 H new ATOM 0 HG2 GLU A 54 10.934 -4.980 4.995 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.198 -5.191 4.894 1.00 1.00 H new ATOM 799 N SER A 55 7.007 -2.241 4.639 1.00 1.00 N ATOM 800 CA SER A 55 5.712 -2.243 5.322 1.00 1.00 C ATOM 801 C SER A 55 4.544 -2.486 4.363 1.00 1.00 C ATOM 802 O SER A 55 3.543 -3.087 4.736 1.00 1.00 O ATOM 803 CB SER A 55 5.514 -0.902 6.048 1.00 1.00 C ATOM 804 OG SER A 55 5.845 0.200 5.213 1.00 1.00 O ATOM 0 H SER A 55 7.568 -1.407 4.812 1.00 1.00 H new ATOM 0 HA SER A 55 5.720 -3.066 6.037 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.478 -0.814 6.374 1.00 1.00 H new ATOM 0 HB3 SER A 55 6.133 -0.878 6.945 1.00 1.00 H new ATOM 0 HG SER A 55 5.852 -0.089 4.277 1.00 1.00 H new ATOM 810 N CYS A 56 4.660 -1.964 3.144 1.00 1.00 N ATOM 811 CA CYS A 56 3.618 -2.059 2.149 1.00 1.00 C ATOM 812 C CYS A 56 3.597 -3.460 1.567 1.00 1.00 C ATOM 813 O CYS A 56 2.534 -4.064 1.492 1.00 1.00 O ATOM 814 CB CYS A 56 3.920 -1.012 1.075 1.00 1.00 C ATOM 815 SG CYS A 56 2.557 -0.634 -0.032 1.00 1.00 S ATOM 0 H CYS A 56 5.489 -1.462 2.826 1.00 1.00 H new ATOM 0 HA CYS A 56 2.635 -1.871 2.580 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.234 -0.091 1.567 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.765 -1.359 0.480 1.00 1.00 H new ATOM 820 N GLU A 57 4.768 -3.965 1.178 1.00 1.00 N ATOM 821 CA GLU A 57 4.887 -5.342 0.723 1.00 1.00 C ATOM 822 C GLU A 57 4.477 -6.325 1.815 1.00 1.00 C ATOM 823 O GLU A 57 3.960 -7.385 1.481 1.00 1.00 O ATOM 824 CB GLU A 57 6.308 -5.686 0.267 1.00 1.00 C ATOM 825 CG GLU A 57 6.646 -5.221 -1.149 1.00 1.00 C ATOM 826 CD GLU A 57 7.778 -6.080 -1.727 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.498 -7.213 -2.178 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.920 -5.580 -1.816 1.00 1.00 O ATOM 0 H GLU A 57 5.642 -3.440 1.170 1.00 1.00 H new ATOM 0 HA GLU A 57 4.214 -5.432 -0.129 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.018 -5.239 0.963 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.443 -6.766 0.324 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.763 -5.292 -1.785 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.945 -4.173 -1.135 1.00 1.00 H new ATOM 835 N ASP A 58 4.721 -6.045 3.097 1.00 1.00 N ATOM 836 CA ASP A 58 4.271 -6.961 4.132 1.00 1.00 C ATOM 837 C ASP A 58 2.775 -6.792 4.388 1.00 1.00 C ATOM 838 O ASP A 58 2.140 -7.773 4.767 1.00 1.00 O ATOM 839 CB ASP A 58 5.100 -6.880 5.416 1.00 1.00 C ATOM 840 CG ASP A 58 4.894 -8.185 6.193 1.00 1.00 C ATOM 841 OD1 ASP A 58 5.401 -9.235 5.728 1.00 1.00 O ATOM 842 OD2 ASP A 58 4.154 -8.193 7.202 1.00 1.00 O ATOM 0 H ASP A 58 5.213 -5.216 3.431 1.00 1.00 H new ATOM 0 HA ASP A 58 4.434 -7.971 3.757 1.00 1.00 H new ATOM 0 HB2 ASP A 58 6.155 -6.739 5.181 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.790 -6.025 6.017 1.00 1.00 H new ATOM 847 N ALA A 59 2.181 -5.610 4.146 1.00 1.00 N ATOM 848 CA ALA A 59 0.733 -5.463 4.249 1.00 1.00 C ATOM 849 C ALA A 59 0.064 -6.261 3.122 1.00 1.00 C ATOM 850 O ALA A 59 -0.648 -7.230 3.390 1.00 1.00 O ATOM 851 CB ALA A 59 0.339 -3.982 4.220 1.00 1.00 C ATOM 0 H ALA A 59 2.679 -4.760 3.882 1.00 1.00 H new ATOM 0 HA ALA A 59 0.387 -5.863 5.202 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.744 -3.892 4.298 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.807 -3.464 5.057 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.674 -3.535 3.284 1.00 1.00 H new ATOM 857 N CYS A 60 0.324 -5.882 1.869 1.00 1.00 N ATOM 858 CA CYS A 60 -0.157 -6.560 0.677 1.00 1.00 C ATOM 859 C CYS A 60 1.062 -6.983 -0.148 1.00 1.00 C ATOM 860 O CYS A 60 1.747 -6.134 -0.721 1.00 1.00 O ATOM 861 CB CYS A 60 -1.145 -5.697 -0.100 1.00 1.00 C ATOM 862 SG CYS A 60 -2.795 -5.735 0.648 1.00 1.00 S ATOM 0 H CYS A 60 0.896 -5.065 1.656 1.00 1.00 H new ATOM 0 HA CYS A 60 -0.722 -7.452 0.946 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.784 -4.669 -0.133 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.204 -6.048 -1.130 1.00 1.00 H new