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= -0.252 X(o=3.5,f=3.6) USER MOD Set 1.2: A 52 SER OG : rot 164:sc= 2.44 USER MOD Set 1.3: A 55 SER OG : rot -90:sc= 1.31 USER MOD Set 2.1: A 29 SER OG : rot -120:sc= -0.0312 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.21 K(o=1.2,f=-9.3!) USER MOD Single : A 16 GLN : amide:sc= 0.643 K(o=0.64,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.321 K(o=0.32,f=-8.2!) USER MOD Single : A 40 TYR OH : rot -33:sc= 1.25 USER MOD Single : A 46 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.99) USER MOD Single : A 48 ASN : amide:sc= 1.91 K(o=1.9,f=-7.7!) USER MOD Single : A 49 ASN : amide:sc= 0.385 K(o=0.39,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.825 -1.160 0.836 1.00 1.00 N ATOM 115 CA ALA A 9 -7.274 0.070 0.290 1.00 1.00 C ATOM 116 C ALA A 9 -6.117 -0.237 -0.664 1.00 1.00 C ATOM 117 O ALA A 9 -5.982 0.450 -1.667 1.00 1.00 O ATOM 118 CB ALA A 9 -6.790 1.003 1.402 1.00 1.00 C ATOM 0 HA ALA A 9 -8.070 0.572 -0.260 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.384 1.914 0.962 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.626 1.257 2.054 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -6.015 0.504 1.984 1.00 1.00 H new ATOM 124 N CYS A 10 -5.318 -1.275 -0.418 1.00 1.00 N ATOM 125 CA CYS A 10 -4.136 -1.592 -1.212 1.00 1.00 C ATOM 126 C CYS A 10 -4.505 -1.895 -2.673 1.00 1.00 C ATOM 127 O CYS A 10 -3.704 -1.681 -3.582 1.00 1.00 O ATOM 128 CB CYS A 10 -3.364 -2.741 -0.536 1.00 1.00 C ATOM 129 SG CYS A 10 -3.837 -4.435 -0.983 1.00 1.00 S ATOM 0 H CYS A 10 -5.478 -1.927 0.350 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.479 -0.723 -1.251 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.305 -2.615 -0.762 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.475 -2.633 0.543 1.00 1.00 H new ATOM 134 N VAL A 11 -5.727 -2.371 -2.922 1.00 1.00 N ATOM 135 CA VAL A 11 -6.231 -2.685 -4.252 1.00 1.00 C ATOM 136 C VAL A 11 -6.668 -1.389 -4.969 1.00 1.00 C ATOM 137 O VAL A 11 -6.642 -1.318 -6.200 1.00 1.00 O ATOM 138 CB VAL A 11 -7.369 -3.724 -4.091 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.937 -4.230 -5.425 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.910 -4.962 -3.293 1.00 1.00 C ATOM 0 H VAL A 11 -6.407 -2.552 -2.183 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.461 -3.125 -4.886 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.148 -3.181 -3.555 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.729 -4.954 -5.232 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.342 -3.390 -5.990 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.143 -4.706 -6.001 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -7.738 -5.665 -3.204 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.081 -5.443 -3.812 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.586 -4.654 -2.299 1.00 1.00 H new ATOM 150 N LEU A 12 -7.036 -0.349 -4.216 1.00 1.00 N ATOM 151 CA LEU A 12 -7.423 0.977 -4.679 1.00 1.00 C ATOM 152 C LEU A 12 -6.234 1.828 -5.103 1.00 1.00 C ATOM 153 O LEU A 12 -5.271 1.947 -4.353 1.00 1.00 O ATOM 154 CB LEU A 12 -8.293 1.648 -3.609 1.00 1.00 C ATOM 155 CG LEU A 12 -8.449 3.177 -3.535 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.117 3.807 -4.768 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.324 3.488 -2.309 1.00 1.00 C ATOM 0 H LEU A 12 -7.072 -0.421 -3.199 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.014 0.870 -5.588 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.296 1.233 -3.712 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.911 1.322 -2.642 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.447 3.601 -3.476 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.187 4.886 -4.632 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.521 3.591 -5.655 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.117 3.391 -4.892 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.458 4.566 -2.222 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.296 3.009 -2.425 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.838 3.109 -1.410 1.00 1.00 H new ATOM 169 N PRO A 13 -6.285 2.441 -6.297 1.00 1.00 N ATOM 170 CA PRO A 13 -5.270 3.382 -6.748 1.00 1.00 C ATOM 171 C PRO A 13 -5.028 4.488 -5.712 1.00 1.00 C ATOM 172 O PRO A 13 -5.918 4.852 -4.941 1.00 1.00 O ATOM 173 CB PRO A 13 -5.801 3.963 -8.060 1.00 1.00 C ATOM 174 CG PRO A 13 -6.790 2.913 -8.575 1.00 1.00 C ATOM 175 CD PRO A 13 -7.298 2.217 -7.313 1.00 1.00 C ATOM 0 HA PRO A 13 -4.308 2.889 -6.886 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.291 4.923 -7.899 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.995 4.132 -8.774 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.607 3.375 -9.130 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.305 2.208 -9.250 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.259 2.626 -7.002 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.446 1.151 -7.488 1.00 1.00 H new ATOM 183 N ALA A 14 -3.824 5.053 -5.720 1.00 1.00 N ATOM 184 CA ALA A 14 -3.441 6.119 -4.804 1.00 1.00 C ATOM 185 C ALA A 14 -3.768 7.485 -5.417 1.00 1.00 C ATOM 186 O ALA A 14 -4.002 7.586 -6.621 1.00 1.00 O ATOM 187 CB ALA A 14 -1.956 5.980 -4.477 1.00 1.00 C ATOM 0 H ALA A 14 -3.083 4.781 -6.367 1.00 1.00 H new ATOM 0 HA ALA A 14 -4.007 6.041 -3.876 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.659 6.774 -3.792 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.775 5.011 -4.011 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.373 6.056 -5.395 1.00 1.00 H new ATOM 193 N VAL A 15 -3.752 8.537 -4.596 1.00 1.00 N ATOM 194 CA VAL A 15 -4.120 9.901 -4.970 1.00 1.00 C ATOM 195 C VAL A 15 -3.112 10.846 -4.314 1.00 1.00 C ATOM 196 O VAL A 15 -2.601 10.557 -3.231 1.00 1.00 O ATOM 197 CB VAL A 15 -5.574 10.175 -4.518 1.00 1.00 C ATOM 198 CG1 VAL A 15 -5.999 11.649 -4.560 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.577 9.371 -5.363 1.00 1.00 C ATOM 0 H VAL A 15 -3.472 8.458 -3.618 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.088 10.054 -6.049 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.587 9.862 -3.474 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.033 11.739 -4.226 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.353 12.233 -3.904 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.914 12.023 -5.580 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.591 9.583 -5.024 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.479 9.654 -6.411 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.373 8.306 -5.254 1.00 1.00 H new ATOM 209 N GLN A 16 -2.843 11.969 -4.979 1.00 1.00 N ATOM 210 CA GLN A 16 -1.995 13.047 -4.478 1.00 1.00 C ATOM 211 C GLN A 16 -2.733 13.882 -3.438 1.00 1.00 C ATOM 212 O GLN A 16 -2.244 14.022 -2.319 1.00 1.00 O ATOM 213 CB GLN A 16 -1.473 13.918 -5.637 1.00 1.00 C ATOM 214 CG GLN A 16 -0.265 13.236 -6.287 1.00 1.00 C ATOM 215 CD GLN A 16 0.203 13.877 -7.587 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.173 13.445 -8.668 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.064 14.880 -7.531 1.00 1.00 N ATOM 0 H GLN A 16 -3.220 12.158 -5.908 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.131 12.601 -3.986 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.260 14.068 -6.376 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -1.191 14.904 -5.267 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.562 13.239 -5.577 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.514 12.193 -6.481 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.374 15.236 -6.627 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.418 15.297 -8.392 1.00 1.00 H new ATOM 226 N GLY A 17 -3.884 14.428 -3.823 1.00 1.00 N ATOM 227 CA GLY A 17 -4.678 15.349 -3.028 1.00 1.00 C ATOM 228 C GLY A 17 -4.654 16.737 -3.660 1.00 1.00 C ATOM 229 O GLY A 17 -3.938 16.948 -4.642 1.00 1.00 O ATOM 0 H GLY A 17 -4.301 14.231 -4.733 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.705 14.990 -2.958 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.287 15.396 -2.012 1.00 1.00 H new ATOM 233 N PRO A 18 -5.420 17.697 -3.124 1.00 1.00 N ATOM 234 CA PRO A 18 -5.509 19.047 -3.676 1.00 1.00 C ATOM 235 C PRO A 18 -4.262 19.906 -3.401 1.00 1.00 C ATOM 236 O PRO A 18 -4.193 21.047 -3.870 1.00 1.00 O ATOM 237 CB PRO A 18 -6.769 19.644 -3.036 1.00 1.00 C ATOM 238 CG PRO A 18 -6.887 18.915 -1.696 1.00 1.00 C ATOM 239 CD PRO A 18 -6.343 17.522 -2.008 1.00 1.00 C ATOM 0 HA PRO A 18 -5.565 19.021 -4.764 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.674 20.721 -2.897 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.649 19.479 -3.658 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.307 19.409 -0.916 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.919 18.876 -1.348 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.834 17.098 -1.142 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -7.149 16.837 -2.271 1.00 1.00 H new ATOM 247 N CYS A 19 -3.304 19.421 -2.605 1.00 1.00 N ATOM 248 CA CYS A 19 -2.111 20.161 -2.214 1.00 1.00 C ATOM 249 C CYS A 19 -1.104 20.294 -3.353 1.00 1.00 C ATOM 250 O CYS A 19 -1.305 19.819 -4.466 1.00 1.00 O ATOM 251 CB CYS A 19 -1.484 19.533 -0.967 1.00 1.00 C ATOM 252 SG CYS A 19 -2.498 19.852 0.483 1.00 1.00 S ATOM 0 H CYS A 19 -3.342 18.482 -2.208 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.418 21.178 -1.969 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.374 18.458 -1.111 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.484 19.938 -0.814 1.00 1.00 H new ATOM 257 N ARG A 20 -0.038 21.042 -3.068 1.00 1.00 N ATOM 258 CA ARG A 20 1.000 21.411 -4.033 1.00 1.00 C ATOM 259 C ARG A 20 2.415 21.113 -3.516 1.00 1.00 C ATOM 260 O ARG A 20 3.402 21.469 -4.151 1.00 1.00 O ATOM 261 CB ARG A 20 0.861 22.888 -4.417 1.00 1.00 C ATOM 262 CG ARG A 20 -0.286 23.225 -5.395 1.00 1.00 C ATOM 263 CD ARG A 20 -1.703 23.293 -4.799 1.00 1.00 C ATOM 264 NE ARG A 20 -1.779 24.221 -3.653 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.804 24.360 -2.799 1.00 1.00 C ATOM 266 NH1 ARG A 20 -3.870 23.568 -2.860 1.00 1.00 N ATOM 267 NH2 ARG A 20 -2.753 25.304 -1.861 1.00 1.00 N ATOM 0 H ARG A 20 0.133 21.418 -2.135 1.00 1.00 H new ATOM 0 HA ARG A 20 0.855 20.794 -4.920 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.718 23.469 -3.506 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.800 23.218 -4.861 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.066 24.186 -5.860 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.286 22.479 -6.190 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -2.405 23.611 -5.570 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.010 22.297 -4.480 1.00 1.00 H new ATOM 0 HE ARG A 20 -0.968 24.818 -3.494 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -3.921 22.835 -3.567 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -4.637 23.693 -2.199 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -1.939 25.915 -1.796 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.528 25.416 -1.208 1.00 1.00 H new ATOM 281 N GLY A 21 2.501 20.514 -2.337 1.00 1.00 N ATOM 282 CA GLY A 21 3.732 20.019 -1.741 1.00 1.00 C ATOM 283 C GLY A 21 3.763 18.553 -2.154 1.00 1.00 C ATOM 284 O GLY A 21 2.692 17.971 -2.330 1.00 1.00 O ATOM 0 H GLY A 21 1.684 20.354 -1.748 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.603 20.559 -2.112 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.726 20.130 -0.657 1.00 1.00 H new ATOM 288 N TRP A 22 4.937 17.931 -2.248 1.00 1.00 N ATOM 289 CA TRP A 22 5.067 16.581 -2.771 1.00 1.00 C ATOM 290 C TRP A 22 5.818 15.718 -1.769 1.00 1.00 C ATOM 291 O TRP A 22 7.019 15.868 -1.561 1.00 1.00 O ATOM 292 CB TRP A 22 5.713 16.649 -4.161 1.00 1.00 C ATOM 293 CG TRP A 22 4.975 17.507 -5.156 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.551 18.478 -5.899 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.541 17.576 -5.465 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.588 19.159 -6.612 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.326 18.669 -6.359 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.384 16.877 -5.043 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.046 19.063 -6.783 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.095 17.271 -5.447 1.00 1.00 C ATOM 301 CH2 TRP A 22 0.924 18.358 -6.320 1.00 1.00 C ATOM 0 H TRP A 22 5.821 18.352 -1.963 1.00 1.00 H new ATOM 0 HA TRP A 22 4.096 16.104 -2.904 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.729 17.030 -4.056 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.791 15.638 -4.561 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.610 18.689 -5.930 1.00 1.00 H new ATOM 0 HE1 TRP A 22 4.786 19.931 -7.249 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.494 16.020 -4.395 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 1.927 19.898 -7.457 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.231 16.734 -5.083 1.00 1.00 H new ATOM 0 HH2 TRP A 22 -0.067 18.650 -6.634 1.00 1.00 H new ATOM 312 N GLU A 23 5.052 14.858 -1.119 1.00 1.00 N ATOM 313 CA GLU A 23 5.412 13.955 -0.042 1.00 1.00 C ATOM 314 C GLU A 23 5.560 12.547 -0.661 1.00 1.00 C ATOM 315 O GLU A 23 4.571 12.019 -1.168 1.00 1.00 O ATOM 316 CB GLU A 23 4.265 14.077 0.989 1.00 1.00 C ATOM 317 CG GLU A 23 4.323 13.126 2.178 1.00 1.00 C ATOM 318 CD GLU A 23 5.512 13.344 3.111 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.625 12.915 2.745 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.262 13.642 4.298 1.00 1.00 O ATOM 0 H GLU A 23 4.064 14.767 -1.357 1.00 1.00 H new ATOM 0 HA GLU A 23 6.354 14.176 0.460 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.253 15.099 1.368 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.320 13.919 0.470 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.403 13.229 2.754 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.353 12.102 1.806 1.00 1.00 H new ATOM 327 N PRO A 24 6.751 11.922 -0.708 1.00 1.00 N ATOM 328 CA PRO A 24 6.925 10.560 -1.222 1.00 1.00 C ATOM 329 C PRO A 24 6.283 9.549 -0.272 1.00 1.00 C ATOM 330 O PRO A 24 6.577 9.493 0.927 1.00 1.00 O ATOM 331 CB PRO A 24 8.439 10.362 -1.342 1.00 1.00 C ATOM 332 CG PRO A 24 9.014 11.305 -0.286 1.00 1.00 C ATOM 333 CD PRO A 24 8.030 12.473 -0.288 1.00 1.00 C ATOM 0 HA PRO A 24 6.440 10.411 -2.186 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.724 9.327 -1.152 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.798 10.613 -2.340 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.070 10.828 0.692 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.023 11.628 -0.541 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.955 12.921 0.703 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.359 13.258 -0.969 1.00 1.00 H new ATOM 341 N ARG A 25 5.410 8.707 -0.814 1.00 1.00 N ATOM 342 CA ARG A 25 4.788 7.599 -0.100 1.00 1.00 C ATOM 343 C ARG A 25 4.885 6.346 -0.951 1.00 1.00 C ATOM 344 O ARG A 25 5.465 6.375 -2.034 1.00 1.00 O ATOM 345 CB ARG A 25 3.344 7.977 0.285 1.00 1.00 C ATOM 346 CG ARG A 25 3.282 9.006 1.420 1.00 1.00 C ATOM 347 CD ARG A 25 3.805 8.414 2.735 1.00 1.00 C ATOM 348 NE ARG A 25 3.705 9.375 3.841 1.00 1.00 N ATOM 349 CZ ARG A 25 4.604 10.329 4.123 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.760 10.403 3.465 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.317 11.228 5.057 1.00 1.00 N ATOM 0 H ARG A 25 5.108 8.778 -1.786 1.00 1.00 H new ATOM 0 HA ARG A 25 5.309 7.389 0.834 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.832 8.377 -0.590 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.806 7.078 0.586 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.872 9.882 1.152 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.254 9.343 1.553 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.238 7.516 2.981 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.844 8.110 2.610 1.00 1.00 H new ATOM 0 HE ARG A 25 2.885 9.312 4.444 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.974 9.727 2.732 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.431 11.136 3.694 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.424 11.186 5.548 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.990 11.960 5.284 1.00 1.00 H new ATOM 365 N TRP A 26 4.362 5.236 -0.450 1.00 1.00 N ATOM 366 CA TRP A 26 4.342 3.951 -1.130 1.00 1.00 C ATOM 367 C TRP A 26 2.889 3.530 -1.310 1.00 1.00 C ATOM 368 O TRP A 26 2.078 3.811 -0.435 1.00 1.00 O ATOM 369 CB TRP A 26 5.152 2.956 -0.293 1.00 1.00 C ATOM 370 CG TRP A 26 6.630 3.091 -0.469 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.440 3.991 0.133 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.473 2.339 -1.377 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.730 3.835 -0.339 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.803 2.842 -1.295 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.226 1.283 -2.272 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.843 2.309 -2.073 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.230 0.830 -3.138 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.546 1.296 -3.003 1.00 1.00 C ATOM 0 H TRP A 26 3.926 5.205 0.472 1.00 1.00 H new ATOM 0 HA TRP A 26 4.796 3.997 -2.120 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.906 3.094 0.760 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.854 1.942 -0.560 1.00 1.00 H new ATOM 0 HD1 TRP A 26 7.128 4.718 0.868 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.528 4.385 -0.021 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.252 0.816 -2.292 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.854 2.671 -1.959 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.989 0.118 -3.914 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.332 0.877 -3.614 1.00 1.00 H new ATOM 389 N ALA A 27 2.548 2.883 -2.425 1.00 1.00 N ATOM 390 CA ALA A 27 1.218 2.331 -2.649 1.00 1.00 C ATOM 391 C ALA A 27 1.342 0.965 -3.305 1.00 1.00 C ATOM 392 O ALA A 27 2.238 0.751 -4.134 1.00 1.00 O ATOM 393 CB ALA A 27 0.363 3.256 -3.522 1.00 1.00 C ATOM 0 H ALA A 27 3.193 2.728 -3.200 1.00 1.00 H new ATOM 0 HA ALA A 27 0.721 2.235 -1.684 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.622 2.812 -3.667 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.256 4.223 -3.031 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.846 3.392 -4.490 1.00 1.00 H new ATOM 399 N TYR A 28 0.429 0.064 -2.951 1.00 1.00 N ATOM 400 CA TYR A 28 0.334 -1.250 -3.562 1.00 1.00 C ATOM 401 C TYR A 28 -0.410 -1.129 -4.880 1.00 1.00 C ATOM 402 O TYR A 28 -1.283 -0.280 -5.059 1.00 1.00 O ATOM 403 CB TYR A 28 -0.409 -2.222 -2.642 1.00 1.00 C ATOM 404 CG TYR A 28 -0.414 -3.669 -3.124 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.615 -4.550 -2.745 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.458 -4.149 -3.940 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.632 -5.875 -3.204 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.472 -5.488 -4.372 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.419 -6.355 -4.011 1.00 1.00 C ATOM 410 OH TYR A 28 -0.430 -7.659 -4.402 1.00 1.00 O ATOM 0 H TYR A 28 -0.269 0.231 -2.226 1.00 1.00 H new ATOM 0 HA TYR A 28 1.339 -1.636 -3.732 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.044 -2.184 -1.651 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.440 -1.885 -2.534 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.402 -4.202 -2.092 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.255 -3.483 -4.236 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.451 -6.528 -2.939 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.288 -5.852 -4.979 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.223 -7.829 -4.953 1.00 1.00 H new ATOM 420 N SER A 29 0.065 -1.830 -5.894 1.00 1.00 N ATOM 421 CA SER A 29 -0.587 -1.950 -7.176 1.00 1.00 C ATOM 422 C SER A 29 -0.943 -3.416 -7.393 1.00 1.00 C ATOM 423 O SER A 29 -0.013 -4.198 -7.597 1.00 1.00 O ATOM 424 CB SER A 29 0.341 -1.296 -8.185 1.00 1.00 C ATOM 425 OG SER A 29 0.136 0.086 -7.962 1.00 1.00 O ATOM 0 H SER A 29 0.943 -2.346 -5.841 1.00 1.00 H new ATOM 0 HA SER A 29 -1.542 -1.434 -7.270 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.380 -1.581 -8.020 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.090 -1.581 -9.207 1.00 1.00 H new ATOM 0 HG SER A 29 -0.193 0.505 -8.785 1.00 1.00 H new ATOM 431 N PRO A 30 -2.233 -3.804 -7.440 1.00 1.00 N ATOM 432 CA PRO A 30 -2.612 -5.175 -7.766 1.00 1.00 C ATOM 433 C PRO A 30 -2.295 -5.481 -9.230 1.00 1.00 C ATOM 434 O PRO A 30 -1.866 -6.586 -9.541 1.00 1.00 O ATOM 435 CB PRO A 30 -4.110 -5.275 -7.466 1.00 1.00 C ATOM 436 CG PRO A 30 -4.605 -3.841 -7.636 1.00 1.00 C ATOM 437 CD PRO A 30 -3.419 -2.996 -7.177 1.00 1.00 C ATOM 0 HA PRO A 30 -2.056 -5.908 -7.181 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.612 -5.957 -8.153 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.293 -5.646 -6.458 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.872 -3.629 -8.671 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.492 -3.649 -7.032 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.378 -2.052 -7.720 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.499 -2.751 -6.118 1.00 1.00 H new ATOM 445 N LEU A 31 -2.415 -4.483 -10.114 1.00 1.00 N ATOM 446 CA LEU A 31 -2.046 -4.576 -11.524 1.00 1.00 C ATOM 447 C LEU A 31 -0.550 -4.829 -11.728 1.00 1.00 C ATOM 448 O LEU A 31 -0.151 -5.281 -12.795 1.00 1.00 O ATOM 449 CB LEU A 31 -2.485 -3.310 -12.263 1.00 1.00 C ATOM 450 CG LEU A 31 -3.990 -3.345 -12.585 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.437 -1.936 -12.952 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.332 -4.293 -13.743 1.00 1.00 C ATOM 0 H LEU A 31 -2.781 -3.566 -9.857 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.566 -5.439 -11.939 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.261 -2.434 -11.654 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.915 -3.209 -13.187 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.509 -3.716 -11.701 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.502 -1.941 -13.184 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.251 -1.265 -12.113 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.878 -1.592 -13.822 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.407 -4.275 -13.923 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.808 -3.972 -14.643 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -4.024 -5.307 -13.486 1.00 1.00 H new ATOM 464 N LEU A 32 0.278 -4.524 -10.725 1.00 1.00 N ATOM 465 CA LEU A 32 1.709 -4.823 -10.712 1.00 1.00 C ATOM 466 C LEU A 32 2.019 -5.950 -9.724 1.00 1.00 C ATOM 467 O LEU A 32 3.162 -6.396 -9.652 1.00 1.00 O ATOM 468 CB LEU A 32 2.462 -3.552 -10.290 1.00 1.00 C ATOM 469 CG LEU A 32 2.633 -2.535 -11.434 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.065 -1.178 -10.863 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.677 -2.997 -12.459 1.00 1.00 C ATOM 0 H LEU A 32 -0.038 -4.050 -9.879 1.00 1.00 H new ATOM 0 HA LEU A 32 2.021 -5.145 -11.706 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.926 -3.077 -9.468 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.445 -3.830 -9.911 1.00 1.00 H new ATOM 0 HG LEU A 32 1.671 -2.448 -11.939 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.185 -0.462 -11.676 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.305 -0.816 -10.170 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.013 -1.290 -10.336 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.766 -2.251 -13.249 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.641 -3.121 -11.966 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.366 -3.948 -12.892 1.00 1.00 H new ATOM 483 N GLN A 33 1.007 -6.396 -8.971 1.00 1.00 N ATOM 484 CA GLN A 33 1.045 -7.348 -7.881 1.00 1.00 C ATOM 485 C GLN A 33 2.214 -7.021 -6.938 1.00 1.00 C ATOM 486 O GLN A 33 2.891 -7.931 -6.452 1.00 1.00 O ATOM 487 CB GLN A 33 1.033 -8.767 -8.477 1.00 1.00 C ATOM 488 CG GLN A 33 0.573 -9.805 -7.446 1.00 1.00 C ATOM 489 CD GLN A 33 1.554 -10.968 -7.318 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.231 -12.114 -7.631 1.00 1.00 O ATOM 491 NE2 GLN A 33 2.761 -10.712 -6.847 1.00 1.00 N ATOM 0 H GLN A 33 0.057 -6.062 -9.133 1.00 1.00 H new ATOM 0 HA GLN A 33 0.164 -7.285 -7.242 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.371 -8.794 -9.342 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.032 -9.022 -8.832 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.456 -9.323 -6.476 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -0.407 -10.188 -7.732 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.017 -9.758 -6.591 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.437 -11.468 -6.739 1.00 1.00 H new ATOM 500 N GLN A 34 2.476 -5.726 -6.710 1.00 1.00 N ATOM 501 CA GLN A 34 3.640 -5.270 -5.951 1.00 1.00 C ATOM 502 C GLN A 34 3.415 -3.820 -5.516 1.00 1.00 C ATOM 503 O GLN A 34 2.551 -3.130 -6.067 1.00 1.00 O ATOM 504 CB GLN A 34 4.846 -5.327 -6.912 1.00 1.00 C ATOM 505 CG GLN A 34 6.230 -5.394 -6.265 1.00 1.00 C ATOM 506 CD GLN A 34 7.382 -5.444 -7.270 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.466 -4.936 -6.996 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.212 -6.056 -8.433 1.00 1.00 N ATOM 0 H GLN A 34 1.884 -4.968 -7.049 1.00 1.00 H new ATOM 0 HA GLN A 34 3.806 -5.887 -5.068 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.728 -6.198 -7.557 1.00 1.00 H new ATOM 0 HB3 GLN A 34 4.812 -4.448 -7.555 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.361 -4.525 -5.620 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.279 -6.276 -5.626 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.312 -6.478 -8.660 1.00 1.00 H new ATOM 0 HE22 GLN A 34 7.982 -6.105 -9.101 1.00 1.00 H new ATOM 517 N CYS A 35 4.251 -3.314 -4.615 1.00 1.00 N ATOM 518 CA CYS A 35 4.235 -1.918 -4.190 1.00 1.00 C ATOM 519 C CYS A 35 5.278 -1.085 -4.918 1.00 1.00 C ATOM 520 O CYS A 35 6.370 -1.548 -5.258 1.00 1.00 O ATOM 521 CB CYS A 35 4.458 -1.783 -2.687 1.00 1.00 C ATOM 522 SG CYS A 35 3.037 -2.254 -1.690 1.00 1.00 S ATOM 0 H CYS A 35 4.970 -3.871 -4.152 1.00 1.00 H new ATOM 0 HA CYS A 35 3.244 -1.542 -4.443 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.310 -2.399 -2.400 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.721 -0.750 -2.461 1.00 1.00 H new ATOM 527 N HIS A 36 4.962 0.200 -5.074 1.00 1.00 N ATOM 528 CA HIS A 36 5.839 1.189 -5.706 1.00 1.00 C ATOM 529 C HIS A 36 5.776 2.539 -4.974 1.00 1.00 C ATOM 530 O HIS A 36 4.747 2.824 -4.357 1.00 1.00 O ATOM 531 CB HIS A 36 5.451 1.336 -7.193 1.00 1.00 C ATOM 532 CG HIS A 36 4.068 1.904 -7.433 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.703 3.230 -7.262 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.954 1.209 -7.826 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.385 3.338 -7.509 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.925 2.128 -7.873 1.00 1.00 N ATOM 0 H HIS A 36 4.074 0.591 -4.760 1.00 1.00 H new ATOM 0 HA HIS A 36 6.871 0.843 -5.642 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.183 1.978 -7.684 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.515 0.358 -7.670 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.326 3.992 -6.995 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.893 0.155 -8.053 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.798 4.241 -7.429 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.963 1.921 -8.142 1.00 1.00 H new ATOM 545 N PRO A 37 6.823 3.386 -5.044 1.00 1.00 N ATOM 546 CA PRO A 37 6.769 4.739 -4.490 1.00 1.00 C ATOM 547 C PRO A 37 5.759 5.568 -5.294 1.00 1.00 C ATOM 548 O PRO A 37 5.429 5.191 -6.425 1.00 1.00 O ATOM 549 CB PRO A 37 8.173 5.338 -4.642 1.00 1.00 C ATOM 550 CG PRO A 37 9.060 4.201 -5.146 1.00 1.00 C ATOM 551 CD PRO A 37 8.099 3.153 -5.701 1.00 1.00 C ATOM 0 HA PRO A 37 6.462 4.733 -3.444 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.168 6.171 -5.345 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.538 5.726 -3.691 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.747 4.551 -5.916 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.667 3.789 -4.340 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.003 3.247 -6.783 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.463 2.145 -5.499 1.00 1.00 H new ATOM 559 N PHE A 38 5.285 6.701 -4.778 1.00 1.00 N ATOM 560 CA PHE A 38 4.425 7.607 -5.526 1.00 1.00 C ATOM 561 C PHE A 38 4.497 8.986 -4.883 1.00 1.00 C ATOM 562 O PHE A 38 4.966 9.121 -3.750 1.00 1.00 O ATOM 563 CB PHE A 38 2.978 7.075 -5.614 1.00 1.00 C ATOM 564 CG PHE A 38 2.099 7.255 -4.389 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.278 6.462 -3.239 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.058 8.199 -4.415 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.420 6.624 -2.136 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.226 8.381 -3.301 1.00 1.00 C ATOM 569 CZ PHE A 38 0.399 7.584 -2.159 1.00 1.00 C ATOM 0 H PHE A 38 5.488 7.014 -3.829 1.00 1.00 H new ATOM 0 HA PHE A 38 4.775 7.679 -6.556 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.489 7.564 -6.456 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.022 6.011 -5.845 1.00 1.00 H new ATOM 0 HD1 PHE A 38 3.072 5.731 -3.204 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.897 8.791 -5.304 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.549 6.002 -1.262 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.548 9.134 -3.322 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.249 7.709 -1.305 1.00 1.00 H new ATOM 579 N VAL A 39 4.060 10.005 -5.620 1.00 1.00 N ATOM 580 CA VAL A 39 3.947 11.353 -5.100 1.00 1.00 C ATOM 581 C VAL A 39 2.583 11.442 -4.430 1.00 1.00 C ATOM 582 O VAL A 39 1.571 11.121 -5.048 1.00 1.00 O ATOM 583 CB VAL A 39 4.093 12.401 -6.228 1.00 1.00 C ATOM 584 CG1 VAL A 39 3.920 13.812 -5.658 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.479 12.306 -6.889 1.00 1.00 C ATOM 0 H VAL A 39 3.776 9.912 -6.595 1.00 1.00 H new ATOM 0 HA VAL A 39 4.743 11.567 -4.387 1.00 1.00 H new ATOM 0 HB VAL A 39 3.324 12.199 -6.973 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.024 14.543 -6.459 1.00 1.00 H new ATOM 0 HG12 VAL A 39 2.931 13.904 -5.209 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.681 13.994 -4.899 1.00 1.00 H new ATOM 0 HG21 VAL A 39 5.557 13.053 -7.679 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.252 12.486 -6.142 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.611 11.312 -7.315 1.00 1.00 H new ATOM 595 N TYR A 40 2.568 11.875 -3.179 1.00 1.00 N ATOM 596 CA TYR A 40 1.399 12.171 -2.376 1.00 1.00 C ATOM 597 C TYR A 40 1.513 13.667 -2.016 1.00 1.00 C ATOM 598 O TYR A 40 2.553 14.276 -2.280 1.00 1.00 O ATOM 599 CB TYR A 40 1.363 11.181 -1.207 1.00 1.00 C ATOM 600 CG TYR A 40 0.454 11.555 -0.070 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.931 11.698 -0.270 1.00 1.00 C ATOM 602 CD2 TYR A 40 1.018 11.809 1.189 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.747 12.128 0.787 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.206 12.204 2.257 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.183 12.380 2.058 1.00 1.00 C ATOM 606 OH TYR A 40 -1.956 12.847 3.068 1.00 1.00 O ATOM 0 H TYR A 40 3.434 12.039 -2.666 1.00 1.00 H new ATOM 0 HA TYR A 40 0.437 12.037 -2.872 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.057 10.207 -1.588 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.375 11.068 -0.818 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.365 11.477 -1.234 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.083 11.699 1.334 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.806 12.266 0.629 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.639 12.374 3.232 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.655 13.429 2.703 1.00 1.00 H new ATOM 616 N GLY A 41 0.473 14.300 -1.465 1.00 1.00 N ATOM 617 CA GLY A 41 0.463 15.744 -1.224 1.00 1.00 C ATOM 618 C GLY A 41 0.318 16.181 0.231 1.00 1.00 C ATOM 619 O GLY A 41 0.273 17.382 0.487 1.00 1.00 O ATOM 0 H GLY A 41 -0.383 13.827 -1.175 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.389 16.164 -1.618 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.355 16.182 -1.797 1.00 1.00 H new ATOM 623 N GLY A 42 0.238 15.253 1.186 1.00 1.00 N ATOM 624 CA GLY A 42 0.214 15.560 2.621 1.00 1.00 C ATOM 625 C GLY A 42 -1.149 15.993 3.169 1.00 1.00 C ATOM 626 O GLY A 42 -1.300 16.118 4.380 1.00 1.00 O ATOM 0 H GLY A 42 0.187 14.254 0.984 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.546 14.680 3.171 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.936 16.352 2.820 1.00 1.00 H new ATOM 630 N CYS A 43 -2.131 16.194 2.296 1.00 1.00 N ATOM 631 CA CYS A 43 -3.533 16.482 2.580 1.00 1.00 C ATOM 632 C CYS A 43 -4.383 15.350 1.986 1.00 1.00 C ATOM 633 O CYS A 43 -3.821 14.294 1.683 1.00 1.00 O ATOM 634 CB CYS A 43 -3.909 17.906 2.190 1.00 1.00 C ATOM 635 SG CYS A 43 -3.826 18.329 0.444 1.00 1.00 S ATOM 0 H CYS A 43 -1.953 16.157 1.292 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.738 16.482 3.651 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.926 18.093 2.535 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -3.257 18.589 2.734 1.00 1.00 H new ATOM 640 N GLU A 44 -5.712 15.476 1.997 1.00 1.00 N ATOM 641 CA GLU A 44 -6.692 14.459 1.600 1.00 1.00 C ATOM 642 C GLU A 44 -6.194 13.566 0.452 1.00 1.00 C ATOM 643 O GLU A 44 -5.709 14.042 -0.573 1.00 1.00 O ATOM 644 CB GLU A 44 -8.007 15.110 1.145 1.00 1.00 C ATOM 645 CG GLU A 44 -8.639 16.030 2.193 1.00 1.00 C ATOM 646 CD GLU A 44 -8.044 17.439 2.132 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.396 18.197 1.203 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.157 17.709 2.972 1.00 1.00 O ATOM 0 H GLU A 44 -6.160 16.340 2.301 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.848 13.844 2.486 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.822 15.683 0.237 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.719 14.326 0.887 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.716 16.081 2.032 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.485 15.611 3.187 1.00 1.00 H new ATOM 655 N GLY A 45 -6.373 12.257 0.602 1.00 1.00 N ATOM 656 CA GLY A 45 -5.905 11.220 -0.303 1.00 1.00 C ATOM 657 C GLY A 45 -6.611 9.920 0.081 1.00 1.00 C ATOM 658 O GLY A 45 -7.432 9.921 1.002 1.00 1.00 O ATOM 0 H GLY A 45 -6.876 11.874 1.402 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.126 11.485 -1.337 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.824 11.105 -0.228 1.00 1.00 H new ATOM 662 N ASN A 46 -6.284 8.805 -0.580 1.00 1.00 N ATOM 663 CA ASN A 46 -6.918 7.528 -0.243 1.00 1.00 C ATOM 664 C ASN A 46 -6.039 6.800 0.767 1.00 1.00 C ATOM 665 O ASN A 46 -4.910 7.201 1.054 1.00 1.00 O ATOM 666 CB ASN A 46 -7.153 6.594 -1.449 1.00 1.00 C ATOM 667 CG ASN A 46 -7.841 7.227 -2.652 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.416 8.303 -2.577 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.815 6.575 -3.798 1.00 1.00 N ATOM 0 H ASN A 46 -5.600 8.760 -1.335 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.902 7.770 0.157 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.190 6.198 -1.771 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.751 5.746 -1.117 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.274 6.969 -4.619 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.336 5.677 -3.863 1.00 1.00 H new ATOM 676 N GLY A 47 -6.545 5.666 1.246 1.00 1.00 N ATOM 677 CA GLY A 47 -5.918 4.882 2.304 1.00 1.00 C ATOM 678 C GLY A 47 -4.740 4.049 1.808 1.00 1.00 C ATOM 679 O GLY A 47 -3.996 3.515 2.624 1.00 1.00 O ATOM 0 H GLY A 47 -7.416 5.261 0.904 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.576 5.553 3.092 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.662 4.221 2.749 1.00 1.00 H new ATOM 683 N ASN A 48 -4.558 3.925 0.487 1.00 1.00 N ATOM 684 CA ASN A 48 -3.406 3.253 -0.098 1.00 1.00 C ATOM 685 C ASN A 48 -2.218 4.202 -0.032 1.00 1.00 C ATOM 686 O ASN A 48 -1.861 4.851 -1.018 1.00 1.00 O ATOM 687 CB ASN A 48 -3.714 2.794 -1.525 1.00 1.00 C ATOM 688 CG ASN A 48 -2.624 1.866 -2.077 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.605 1.593 -1.453 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.826 1.313 -3.253 1.00 1.00 N ATOM 0 H ASN A 48 -5.213 4.292 -0.204 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.163 2.350 0.462 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.673 2.276 -1.540 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.811 3.665 -2.173 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.138 0.665 -3.637 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.670 1.533 -3.782 1.00 1.00 H new ATOM 697 N ASN A 49 -1.683 4.359 1.176 1.00 1.00 N ATOM 698 CA ASN A 49 -0.621 5.287 1.495 1.00 1.00 C ATOM 699 C ASN A 49 0.220 4.603 2.564 1.00 1.00 C ATOM 700 O ASN A 49 -0.219 4.424 3.701 1.00 1.00 O ATOM 701 CB ASN A 49 -1.273 6.582 2.012 1.00 1.00 C ATOM 702 CG ASN A 49 -0.283 7.719 2.215 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.755 7.574 2.848 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.595 8.889 1.678 1.00 1.00 N ATOM 0 H ASN A 49 -1.994 3.820 1.984 1.00 1.00 H new ATOM 0 HA ASN A 49 0.009 5.547 0.644 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.040 6.900 1.306 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.775 6.375 2.957 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.033 9.685 1.789 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.463 8.994 1.153 1.00 1.00 H new ATOM 711 N PHE A 50 1.454 4.261 2.212 1.00 1.00 N ATOM 712 CA PHE A 50 2.369 3.498 3.038 1.00 1.00 C ATOM 713 C PHE A 50 3.612 4.322 3.268 1.00 1.00 C ATOM 714 O PHE A 50 3.959 5.232 2.509 1.00 1.00 O ATOM 715 CB PHE A 50 2.643 2.118 2.425 1.00 1.00 C ATOM 716 CG PHE A 50 1.396 1.261 2.497 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.049 0.647 3.716 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.509 1.184 1.405 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.183 -0.015 3.847 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.707 0.487 1.530 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.061 -0.103 2.754 1.00 1.00 C ATOM 0 H PHE A 50 1.855 4.519 1.310 1.00 1.00 H new ATOM 0 HA PHE A 50 1.926 3.291 4.012 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.959 2.228 1.388 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.460 1.631 2.957 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.732 0.685 4.552 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.763 1.661 0.470 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.457 -0.459 4.793 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.370 0.406 0.682 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.003 -0.622 2.855 1.00 1.00 H new ATOM 731 N HIS A 51 4.337 3.925 4.302 1.00 1.00 N ATOM 732 CA HIS A 51 5.491 4.652 4.797 1.00 1.00 C ATOM 733 C HIS A 51 6.789 4.156 4.189 1.00 1.00 C ATOM 734 O HIS A 51 7.800 4.848 4.248 1.00 1.00 O ATOM 735 CB HIS A 51 5.577 4.404 6.308 1.00 1.00 C ATOM 736 CG HIS A 51 4.237 4.456 7.013 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.492 5.579 7.326 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.469 3.354 7.258 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.284 5.152 7.758 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.250 3.802 7.730 1.00 1.00 N ATOM 0 H HIS A 51 4.135 3.075 4.828 1.00 1.00 H new ATOM 0 HA HIS A 51 5.367 5.704 4.539 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.031 3.428 6.481 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.240 5.147 6.752 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.760 2.324 7.110 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.473 5.791 8.076 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.463 3.216 8.008 1.00 1.00 H new ATOM 749 N SER A 52 6.742 2.988 3.572 1.00 1.00 N ATOM 750 CA SER A 52 7.915 2.305 3.068 1.00 1.00 C ATOM 751 C SER A 52 7.482 1.181 2.140 1.00 1.00 C ATOM 752 O SER A 52 6.298 0.854 2.043 1.00 1.00 O ATOM 753 CB SER A 52 8.662 1.726 4.294 1.00 1.00 C ATOM 754 OG SER A 52 7.712 1.231 5.225 1.00 1.00 O ATOM 0 H SER A 52 5.872 2.482 3.406 1.00 1.00 H new ATOM 0 HA SER A 52 8.561 2.982 2.509 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.334 0.927 3.982 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.277 2.497 4.758 1.00 1.00 H new ATOM 0 HG SER A 52 8.159 0.637 5.864 1.00 1.00 H new ATOM 760 N ARG A 53 8.462 0.586 1.460 1.00 1.00 N ATOM 761 CA ARG A 53 8.248 -0.598 0.636 1.00 1.00 C ATOM 762 C ARG A 53 7.772 -1.728 1.543 1.00 1.00 C ATOM 763 O ARG A 53 6.799 -2.397 1.223 1.00 1.00 O ATOM 764 CB ARG A 53 9.552 -0.951 -0.079 1.00 1.00 C ATOM 765 CG ARG A 53 9.443 -2.238 -0.894 1.00 1.00 C ATOM 766 CD ARG A 53 8.400 -2.231 -2.014 1.00 1.00 C ATOM 767 NE ARG A 53 8.317 -3.570 -2.601 1.00 1.00 N ATOM 768 CZ ARG A 53 8.606 -3.987 -3.835 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.738 -3.143 -4.852 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.763 -5.285 -4.040 1.00 1.00 N ATOM 0 H ARG A 53 9.428 0.914 1.467 1.00 1.00 H new ATOM 0 HA ARG A 53 7.490 -0.422 -0.127 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.835 -0.130 -0.738 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.349 -1.057 0.657 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.418 -2.452 -1.332 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.213 -3.058 -0.214 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.428 -1.932 -1.621 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.673 -1.502 -2.777 1.00 1.00 H new ATOM 0 HE ARG A 53 7.987 -4.298 -1.967 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.618 -2.141 -4.702 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.959 -3.497 -5.783 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.663 -5.940 -3.264 1.00 1.00 H new ATOM 0 HH22 ARG A 53 8.984 -5.631 -4.974 1.00 1.00 H new ATOM 784 N GLU A 54 8.485 -1.884 2.656 1.00 1.00 N ATOM 785 CA GLU A 54 8.259 -2.809 3.750 1.00 1.00 C ATOM 786 C GLU A 54 6.823 -2.748 4.234 1.00 1.00 C ATOM 787 O GLU A 54 6.082 -3.667 3.924 1.00 1.00 O ATOM 788 CB GLU A 54 9.291 -2.378 4.809 1.00 1.00 C ATOM 789 CG GLU A 54 9.090 -2.747 6.288 1.00 1.00 C ATOM 790 CD GLU A 54 9.140 -1.442 7.094 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.240 -0.601 6.848 1.00 1.00 O ATOM 792 OE2 GLU A 54 10.152 -1.189 7.775 1.00 1.00 O ATOM 0 H GLU A 54 9.311 -1.310 2.825 1.00 1.00 H new ATOM 0 HA GLU A 54 8.391 -3.855 3.474 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.255 -2.785 4.504 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.372 -1.292 4.756 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.134 -3.251 6.432 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.867 -3.435 6.622 1.00 1.00 H new ATOM 799 N SER A 55 6.390 -1.637 4.829 1.00 1.00 N ATOM 800 CA SER A 55 5.032 -1.530 5.383 1.00 1.00 C ATOM 801 C SER A 55 3.930 -1.850 4.364 1.00 1.00 C ATOM 802 O SER A 55 2.844 -2.295 4.721 1.00 1.00 O ATOM 803 CB SER A 55 4.796 -0.195 6.107 1.00 1.00 C ATOM 804 OG SER A 55 5.067 0.960 5.319 1.00 1.00 O ATOM 0 H SER A 55 6.956 -0.796 4.942 1.00 1.00 H new ATOM 0 HA SER A 55 4.963 -2.311 6.140 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.759 -0.156 6.442 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.421 -0.165 7.000 1.00 1.00 H new ATOM 0 HG SER A 55 6.006 1.218 5.428 1.00 1.00 H new ATOM 810 N CYS A 56 4.167 -1.519 3.099 1.00 1.00 N ATOM 811 CA CYS A 56 3.222 -1.724 2.022 1.00 1.00 C ATOM 812 C CYS A 56 3.068 -3.184 1.642 1.00 1.00 C ATOM 813 O CYS A 56 1.947 -3.679 1.513 1.00 1.00 O ATOM 814 CB CYS A 56 3.772 -0.918 0.838 1.00 1.00 C ATOM 815 SG CYS A 56 2.671 -0.619 -0.550 1.00 1.00 S ATOM 0 H CYS A 56 5.042 -1.092 2.794 1.00 1.00 H new ATOM 0 HA CYS A 56 2.227 -1.400 2.326 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.106 0.048 1.216 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.655 -1.435 0.461 1.00 1.00 H new ATOM 820 N GLU A 57 4.188 -3.858 1.408 1.00 1.00 N ATOM 821 CA GLU A 57 4.146 -5.293 1.164 1.00 1.00 C ATOM 822 C GLU A 57 3.717 -6.023 2.430 1.00 1.00 C ATOM 823 O GLU A 57 3.064 -7.046 2.317 1.00 1.00 O ATOM 824 CB GLU A 57 5.359 -5.808 0.373 1.00 1.00 C ATOM 825 CG GLU A 57 5.023 -5.488 -1.100 1.00 1.00 C ATOM 826 CD GLU A 57 6.126 -5.644 -2.137 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.280 -6.024 -1.830 1.00 1.00 O ATOM 828 OE2 GLU A 57 5.859 -5.242 -3.293 1.00 1.00 O ATOM 0 H GLU A 57 5.119 -3.443 1.382 1.00 1.00 H new ATOM 0 HA GLU A 57 3.359 -5.544 0.453 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.278 -5.312 0.687 1.00 1.00 H new ATOM 0 HB3 GLU A 57 5.506 -6.877 0.523 1.00 1.00 H new ATOM 0 HG2 GLU A 57 4.192 -6.127 -1.399 1.00 1.00 H new ATOM 0 HG3 GLU A 57 4.666 -4.459 -1.145 1.00 1.00 H new ATOM 835 N ASP A 58 4.070 -5.535 3.616 1.00 1.00 N ATOM 836 CA ASP A 58 3.580 -6.089 4.874 1.00 1.00 C ATOM 837 C ASP A 58 2.047 -5.975 4.908 1.00 1.00 C ATOM 838 O ASP A 58 1.386 -6.936 5.299 1.00 1.00 O ATOM 839 CB ASP A 58 4.226 -5.351 6.051 1.00 1.00 C ATOM 840 CG ASP A 58 3.770 -5.889 7.408 1.00 1.00 C ATOM 841 OD1 ASP A 58 4.145 -7.043 7.721 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.135 -5.104 8.149 1.00 1.00 O ATOM 0 H ASP A 58 4.704 -4.744 3.732 1.00 1.00 H new ATOM 0 HA ASP A 58 3.850 -7.142 4.955 1.00 1.00 H new ATOM 0 HB2 ASP A 58 5.310 -5.436 5.977 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.984 -4.290 5.986 1.00 1.00 H new ATOM 847 N ALA A 59 1.454 -4.867 4.409 1.00 1.00 N ATOM 848 CA ALA A 59 -0.002 -4.761 4.376 1.00 1.00 C ATOM 849 C ALA A 59 -0.644 -5.717 3.364 1.00 1.00 C ATOM 850 O ALA A 59 -1.664 -6.336 3.673 1.00 1.00 O ATOM 851 CB ALA A 59 -0.409 -3.318 4.089 1.00 1.00 C ATOM 0 H ALA A 59 1.954 -4.060 4.036 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.373 -5.057 5.357 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.496 -3.244 4.065 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.018 -2.667 4.871 1.00 1.00 H new ATOM 0 HB3 ALA A 59 -0.004 -3.010 3.125 1.00 1.00 H new ATOM 857 N CYS A 60 -0.086 -5.834 2.152 1.00 1.00 N ATOM 858 CA CYS A 60 -0.583 -6.734 1.116 1.00 1.00 C ATOM 859 C CYS A 60 0.565 -7.603 0.586 1.00 1.00 C ATOM 860 O CYS A 60 1.110 -7.321 -0.488 1.00 1.00 O ATOM 861 CB CYS A 60 -1.330 -5.939 0.037 1.00 1.00 C ATOM 862 SG CYS A 60 -3.035 -5.542 0.525 1.00 1.00 S ATOM 0 H CYS A 60 0.733 -5.298 1.865 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.316 -7.427 1.529 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.790 -5.015 -0.169 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.344 -6.514 -0.889 1.00 1.00 H new