USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 316 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: W 479 ASN : amide:sc= -1.34 K(o=-2.3,f=-5.8!) USER MOD Set 1.2: W 481 ASN :FLIP amide:sc= -0.998 F(o=-4.1!,f=-2.3) USER MOD Set 2.1: B 618 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: W 480 HIS : no HD1:sc=-0.00673 X(o=-0.0067,f=0.0022) USER MOD Single : B 617 ASN : amide:sc= -0.0277 X(o=-0.028,f=0) USER MOD Single : B 620 SER OG : rot 180:sc= 0 USER MOD Single : W 469 THR OG1 : rot 34:sc= 0.0948 USER MOD Single : W 470 HIS : no HD1:sc= -3.56 X(o=-3.6,f=-3.3) USER MOD Single : W 471 THR OG1 : rot 180:sc= 0.0659 USER MOD Single : W 483 LYS NZ :NH3+ -161:sc= -0.0275 (180deg=-0.189) USER MOD Single : W 484 LYS NZ :NH3+ -147:sc= -0.156 (180deg=-0.744) USER MOD Single : W 485 THR OG1 : rot 126:sc= 0.995 USER MOD Single : W 486 GLN :FLIP amide:sc= -0.769 F(o=-1.7!,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 126 N PRO W 460 -2.833 -11.569 -7.816 1.00 0.00 N ATOM 127 CA PRO W 460 -2.948 -10.115 -7.683 1.00 0.00 C ATOM 128 C PRO W 460 -2.847 -9.653 -6.234 1.00 0.00 C ATOM 129 O PRO W 460 -3.814 -9.148 -5.665 1.00 0.00 O ATOM 130 CB PRO W 460 -4.338 -9.817 -8.245 1.00 0.00 C ATOM 131 CG PRO W 460 -5.110 -11.072 -8.033 1.00 0.00 C ATOM 132 CD PRO W 460 -4.121 -12.200 -8.161 1.00 0.00 C ATOM 0 HA PRO W 460 -2.143 -9.594 -8.201 1.00 0.00 H new ATOM 0 HB2 PRO W 460 -4.801 -8.976 -7.730 1.00 0.00 H new ATOM 0 HB3 PRO W 460 -4.290 -9.556 -9.302 1.00 0.00 H new ATOM 0 HG2 PRO W 460 -5.582 -11.078 -7.050 1.00 0.00 H new ATOM 0 HG3 PRO W 460 -5.907 -11.168 -8.770 1.00 0.00 H new ATOM 0 HD2 PRO W 460 -4.359 -13.021 -7.485 1.00 0.00 H new ATOM 0 HD3 PRO W 460 -4.109 -12.611 -9.171 1.00 0.00 H new ATOM 140 N LEU W 461 -1.669 -9.829 -5.644 1.00 0.00 N ATOM 141 CA LEU W 461 -1.439 -9.427 -4.262 1.00 0.00 C ATOM 142 C LEU W 461 -2.438 -10.095 -3.320 1.00 0.00 C ATOM 143 O LEU W 461 -3.429 -10.677 -3.763 1.00 0.00 O ATOM 144 CB LEU W 461 -1.537 -7.906 -4.128 1.00 0.00 C ATOM 145 CG LEU W 461 -0.897 -7.115 -5.268 1.00 0.00 C ATOM 146 CD1 LEU W 461 -1.163 -5.628 -5.102 1.00 0.00 C ATOM 147 CD2 LEU W 461 0.599 -7.388 -5.328 1.00 0.00 C ATOM 0 H LEU W 461 -0.859 -10.247 -6.102 1.00 0.00 H new ATOM 0 HA LEU W 461 -0.436 -9.749 -3.983 1.00 0.00 H new ATOM 0 HB2 LEU W 461 -2.589 -7.629 -4.060 1.00 0.00 H new ATOM 0 HB3 LEU W 461 -1.068 -7.608 -3.191 1.00 0.00 H new ATOM 0 HG LEU W 461 -1.345 -7.439 -6.207 1.00 0.00 H new ATOM 0 HD11 LEU W 461 -0.699 -5.082 -5.923 1.00 0.00 H new ATOM 0 HD12 LEU W 461 -2.238 -5.448 -5.107 1.00 0.00 H new ATOM 0 HD13 LEU W 461 -0.743 -5.287 -4.156 1.00 0.00 H new ATOM 0 HD21 LEU W 461 1.040 -6.817 -6.145 1.00 0.00 H new ATOM 0 HD22 LEU W 461 1.061 -7.091 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU W 461 0.768 -8.452 -5.495 1.00 0.00 H new ATOM 159 N PRO W 462 -2.187 -10.019 -2.001 1.00 0.00 N ATOM 160 CA PRO W 462 -3.062 -10.616 -0.989 1.00 0.00 C ATOM 161 C PRO W 462 -4.376 -9.852 -0.841 1.00 0.00 C ATOM 162 O PRO W 462 -4.580 -8.824 -1.489 1.00 0.00 O ATOM 163 CB PRO W 462 -2.242 -10.523 0.310 1.00 0.00 C ATOM 164 CG PRO W 462 -0.869 -10.100 -0.103 1.00 0.00 C ATOM 165 CD PRO W 462 -1.034 -9.350 -1.390 1.00 0.00 C ATOM 0 HA PRO W 462 -3.346 -11.635 -1.252 1.00 0.00 H new ATOM 0 HB2 PRO W 462 -2.682 -9.802 0.999 1.00 0.00 H new ATOM 0 HB3 PRO W 462 -2.217 -11.483 0.826 1.00 0.00 H new ATOM 0 HG2 PRO W 462 -0.410 -9.470 0.659 1.00 0.00 H new ATOM 0 HG3 PRO W 462 -0.219 -10.964 -0.236 1.00 0.00 H new ATOM 0 HD2 PRO W 462 -1.223 -8.290 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO W 462 -0.145 -9.419 -2.017 1.00 0.00 H new ATOM 173 N PRO W 463 -5.287 -10.342 0.018 1.00 0.00 N ATOM 174 CA PRO W 463 -6.585 -9.696 0.248 1.00 0.00 C ATOM 175 C PRO W 463 -6.445 -8.362 0.975 1.00 0.00 C ATOM 176 O PRO W 463 -5.737 -8.263 1.977 1.00 0.00 O ATOM 177 CB PRO W 463 -7.336 -10.705 1.120 1.00 0.00 C ATOM 178 CG PRO W 463 -6.265 -11.476 1.810 1.00 0.00 C ATOM 179 CD PRO W 463 -5.125 -11.561 0.834 1.00 0.00 C ATOM 0 HA PRO W 463 -7.095 -9.460 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO W 463 -7.987 -10.203 1.836 1.00 0.00 H new ATOM 0 HB3 PRO W 463 -7.968 -11.357 0.517 1.00 0.00 H new ATOM 0 HG2 PRO W 463 -5.956 -10.978 2.729 1.00 0.00 H new ATOM 0 HG3 PRO W 463 -6.616 -12.470 2.088 1.00 0.00 H new ATOM 0 HD2 PRO W 463 -4.161 -11.580 1.342 1.00 0.00 H new ATOM 0 HD3 PRO W 463 -5.183 -12.463 0.225 1.00 0.00 H new ATOM 187 N GLY W 464 -7.120 -7.338 0.463 1.00 0.00 N ATOM 188 CA GLY W 464 -7.051 -6.024 1.080 1.00 0.00 C ATOM 189 C GLY W 464 -5.855 -5.214 0.606 1.00 0.00 C ATOM 190 O GLY W 464 -5.761 -4.018 0.883 1.00 0.00 O ATOM 0 H GLY W 464 -7.712 -7.393 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY W 464 -7.967 -5.475 0.859 1.00 0.00 H new ATOM 0 HA3 GLY W 464 -7.001 -6.138 2.163 1.00 0.00 H new ATOM 194 N TRP W 465 -4.937 -5.865 -0.105 1.00 0.00 N ATOM 195 CA TRP W 465 -3.743 -5.201 -0.611 1.00 0.00 C ATOM 196 C TRP W 465 -3.968 -4.664 -2.022 1.00 0.00 C ATOM 197 O TRP W 465 -4.922 -5.048 -2.699 1.00 0.00 O ATOM 198 CB TRP W 465 -2.567 -6.175 -0.596 1.00 0.00 C ATOM 199 CG TRP W 465 -1.986 -6.365 0.763 1.00 0.00 C ATOM 200 CD1 TRP W 465 -2.351 -7.292 1.694 1.00 0.00 C ATOM 201 CD2 TRP W 465 -0.933 -5.599 1.344 1.00 0.00 C ATOM 202 NE1 TRP W 465 -1.579 -7.155 2.819 1.00 0.00 N ATOM 203 CE2 TRP W 465 -0.700 -6.120 2.628 1.00 0.00 C ATOM 204 CE3 TRP W 465 -0.160 -4.524 0.900 1.00 0.00 C ATOM 205 CZ2 TRP W 465 0.273 -5.601 3.472 1.00 0.00 C ATOM 206 CZ3 TRP W 465 0.806 -4.008 1.740 1.00 0.00 C ATOM 207 CH2 TRP W 465 1.016 -4.549 3.016 1.00 0.00 C ATOM 0 H TRP W 465 -5.000 -6.855 -0.343 1.00 0.00 H new ATOM 0 HA TRP W 465 -3.518 -4.354 0.037 1.00 0.00 H new ATOM 0 HB2 TRP W 465 -2.896 -7.140 -0.983 1.00 0.00 H new ATOM 0 HB3 TRP W 465 -1.791 -5.810 -1.269 1.00 0.00 H new ATOM 0 HD1 TRP W 465 -3.133 -8.026 1.564 1.00 0.00 H new ATOM 0 HE1 TRP W 465 -1.647 -7.729 3.660 1.00 0.00 H new ATOM 0 HE3 TRP W 465 -0.315 -4.104 -0.083 1.00 0.00 H new ATOM 0 HZ2 TRP W 465 0.437 -6.015 4.456 1.00 0.00 H new ATOM 0 HZ3 TRP W 465 1.409 -3.175 1.409 1.00 0.00 H new ATOM 0 HH2 TRP W 465 1.780 -4.126 3.651 1.00 0.00 H new ATOM 218 N GLU W 466 -3.088 -3.768 -2.450 1.00 0.00 N ATOM 219 CA GLU W 466 -3.189 -3.166 -3.773 1.00 0.00 C ATOM 220 C GLU W 466 -1.813 -2.764 -4.299 1.00 0.00 C ATOM 221 O GLU W 466 -0.951 -2.324 -3.540 1.00 0.00 O ATOM 222 CB GLU W 466 -4.099 -1.938 -3.722 1.00 0.00 C ATOM 223 CG GLU W 466 -5.420 -2.125 -4.449 1.00 0.00 C ATOM 224 CD GLU W 466 -5.645 -1.083 -5.528 1.00 0.00 C ATOM 225 OE1 GLU W 466 -4.801 -0.986 -6.444 1.00 0.00 O ATOM 226 OE2 GLU W 466 -6.664 -0.365 -5.456 1.00 0.00 O ATOM 0 H GLU W 466 -2.294 -3.442 -1.899 1.00 0.00 H new ATOM 0 HA GLU W 466 -3.615 -3.907 -4.450 1.00 0.00 H new ATOM 0 HB2 GLU W 466 -4.300 -1.689 -2.680 1.00 0.00 H new ATOM 0 HB3 GLU W 466 -3.572 -1.088 -4.157 1.00 0.00 H new ATOM 0 HG2 GLU W 466 -5.446 -3.118 -4.897 1.00 0.00 H new ATOM 0 HG3 GLU W 466 -6.237 -2.079 -3.729 1.00 0.00 H new ATOM 233 N GLU W 467 -1.619 -2.912 -5.605 1.00 0.00 N ATOM 234 CA GLU W 467 -0.352 -2.554 -6.231 1.00 0.00 C ATOM 235 C GLU W 467 -0.400 -1.129 -6.775 1.00 0.00 C ATOM 236 O GLU W 467 -0.989 -0.877 -7.828 1.00 0.00 O ATOM 237 CB GLU W 467 -0.023 -3.533 -7.360 1.00 0.00 C ATOM 238 CG GLU W 467 -1.004 -3.472 -8.521 1.00 0.00 C ATOM 239 CD GLU W 467 -1.146 -4.802 -9.235 1.00 0.00 C ATOM 240 OE1 GLU W 467 -0.679 -5.823 -8.686 1.00 0.00 O ATOM 241 OE2 GLU W 467 -1.723 -4.823 -10.343 1.00 0.00 O ATOM 0 H GLU W 467 -2.321 -3.276 -6.249 1.00 0.00 H new ATOM 0 HA GLU W 467 0.429 -2.609 -5.473 1.00 0.00 H new ATOM 0 HB2 GLU W 467 0.980 -3.324 -7.731 1.00 0.00 H new ATOM 0 HB3 GLU W 467 -0.009 -4.546 -6.959 1.00 0.00 H new ATOM 0 HG2 GLU W 467 -1.980 -3.156 -8.151 1.00 0.00 H new ATOM 0 HG3 GLU W 467 -0.673 -2.715 -9.232 1.00 0.00 H new ATOM 248 N ARG W 468 0.222 -0.201 -6.056 1.00 0.00 N ATOM 249 CA ARG W 468 0.251 1.198 -6.472 1.00 0.00 C ATOM 250 C ARG W 468 1.635 1.580 -6.987 1.00 0.00 C ATOM 251 O ARG W 468 2.648 1.102 -6.479 1.00 0.00 O ATOM 252 CB ARG W 468 -0.142 2.107 -5.306 1.00 0.00 C ATOM 253 CG ARG W 468 -1.626 2.426 -5.249 1.00 0.00 C ATOM 254 CD ARG W 468 -1.989 3.574 -6.177 1.00 0.00 C ATOM 255 NE ARG W 468 -2.267 3.114 -7.534 1.00 0.00 N ATOM 256 CZ ARG W 468 -3.371 2.459 -7.877 1.00 0.00 C ATOM 257 NH1 ARG W 468 -4.293 2.186 -6.964 1.00 0.00 N ATOM 258 NH2 ARG W 468 -3.554 2.073 -9.133 1.00 0.00 N ATOM 0 H ARG W 468 0.713 -0.391 -5.182 1.00 0.00 H new ATOM 0 HA ARG W 468 -0.468 1.328 -7.281 1.00 0.00 H new ATOM 0 HB2 ARG W 468 0.154 1.631 -4.371 1.00 0.00 H new ATOM 0 HB3 ARG W 468 0.418 3.039 -5.380 1.00 0.00 H new ATOM 0 HG2 ARG W 468 -2.200 1.541 -5.523 1.00 0.00 H new ATOM 0 HG3 ARG W 468 -1.904 2.682 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG W 468 -2.863 4.095 -5.785 1.00 0.00 H new ATOM 0 HD3 ARG W 468 -1.172 4.295 -6.199 1.00 0.00 H new ATOM 0 HE ARG W 468 -1.576 3.306 -8.259 1.00 0.00 H new ATOM 0 HH11 ARG W 468 -4.155 2.479 -5.997 1.00 0.00 H new ATOM 0 HH12 ARG W 468 -5.140 1.683 -7.229 1.00 0.00 H new ATOM 0 HH21 ARG W 468 -2.846 2.279 -9.838 1.00 0.00 H new ATOM 0 HH22 ARG W 468 -4.402 1.570 -9.394 1.00 0.00 H new ATOM 272 N THR W 469 1.669 2.443 -7.998 1.00 0.00 N ATOM 273 CA THR W 469 2.931 2.883 -8.582 1.00 0.00 C ATOM 274 C THR W 469 3.486 4.102 -7.852 1.00 0.00 C ATOM 275 O THR W 469 2.790 5.102 -7.674 1.00 0.00 O ATOM 276 CB THR W 469 2.770 3.226 -10.075 1.00 0.00 C ATOM 277 OG1 THR W 469 1.655 4.107 -10.258 1.00 0.00 O ATOM 278 CG2 THR W 469 2.565 1.966 -10.901 1.00 0.00 C ATOM 0 H THR W 469 0.839 2.850 -8.429 1.00 0.00 H new ATOM 0 HA THR W 469 3.630 2.053 -8.478 1.00 0.00 H new ATOM 0 HB THR W 469 3.682 3.718 -10.412 1.00 0.00 H new ATOM 0 HG1 THR W 469 1.581 4.706 -9.486 1.00 0.00 H new ATOM 0 HG21 THR W 469 2.454 2.234 -11.952 1.00 0.00 H new ATOM 0 HG22 THR W 469 3.427 1.309 -10.783 1.00 0.00 H new ATOM 0 HG23 THR W 469 1.667 1.450 -10.561 1.00 0.00 H new ATOM 286 N HIS W 470 4.745 4.012 -7.436 1.00 0.00 N ATOM 287 CA HIS W 470 5.398 5.106 -6.725 1.00 0.00 C ATOM 288 C HIS W 470 5.840 6.201 -7.694 1.00 0.00 C ATOM 289 O HIS W 470 5.942 5.974 -8.899 1.00 0.00 O ATOM 290 CB HIS W 470 6.605 4.585 -5.944 1.00 0.00 C ATOM 291 CG HIS W 470 7.045 5.498 -4.843 1.00 0.00 C ATOM 292 ND1 HIS W 470 6.335 5.603 -3.671 1.00 0.00 N ATOM 293 CD2 HIS W 470 8.119 6.322 -4.784 1.00 0.00 C ATOM 294 CE1 HIS W 470 6.988 6.479 -2.930 1.00 0.00 C ATOM 295 NE2 HIS W 470 8.076 6.943 -3.562 1.00 0.00 N ATOM 0 H HIS W 470 5.334 3.192 -7.579 1.00 0.00 H new ATOM 0 HA HIS W 470 4.677 5.533 -6.027 1.00 0.00 H new ATOM 0 HB2 HIS W 470 6.361 3.611 -5.521 1.00 0.00 H new ATOM 0 HB3 HIS W 470 7.436 4.434 -6.633 1.00 0.00 H new ATOM 0 HD2 HIS W 470 8.865 6.463 -5.552 1.00 0.00 H new ATOM 0 HE1 HIS W 470 6.684 6.784 -1.939 1.00 0.00 H new ATOM 0 HE2 HIS W 470 8.743 7.626 -3.203 1.00 0.00 H new ATOM 303 N THR W 471 6.102 7.387 -7.154 1.00 0.00 N ATOM 304 CA THR W 471 6.536 8.519 -7.965 1.00 0.00 C ATOM 305 C THR W 471 7.810 8.194 -8.738 1.00 0.00 C ATOM 306 O THR W 471 8.108 8.823 -9.754 1.00 0.00 O ATOM 307 CB THR W 471 6.782 9.768 -7.098 1.00 0.00 C ATOM 308 OG1 THR W 471 5.941 9.737 -5.939 1.00 0.00 O ATOM 309 CG2 THR W 471 6.514 11.038 -7.891 1.00 0.00 C ATOM 0 H THR W 471 6.021 7.589 -6.158 1.00 0.00 H new ATOM 0 HA THR W 471 5.731 8.725 -8.671 1.00 0.00 H new ATOM 0 HB THR W 471 7.827 9.765 -6.787 1.00 0.00 H new ATOM 0 HG1 THR W 471 6.106 10.534 -5.394 1.00 0.00 H new ATOM 0 HG21 THR W 471 6.694 11.907 -7.258 1.00 0.00 H new ATOM 0 HG22 THR W 471 7.178 11.074 -8.755 1.00 0.00 H new ATOM 0 HG23 THR W 471 5.478 11.044 -8.229 1.00 0.00 H new ATOM 317 N ASP W 472 8.561 7.211 -8.251 1.00 0.00 N ATOM 318 CA ASP W 472 9.805 6.806 -8.897 1.00 0.00 C ATOM 319 C ASP W 472 9.559 5.733 -9.960 1.00 0.00 C ATOM 320 O ASP W 472 10.442 5.438 -10.766 1.00 0.00 O ATOM 321 CB ASP W 472 10.796 6.285 -7.855 1.00 0.00 C ATOM 322 CG ASP W 472 11.416 7.400 -7.037 1.00 0.00 C ATOM 323 OD1 ASP W 472 12.472 7.923 -7.450 1.00 0.00 O ATOM 324 OD2 ASP W 472 10.846 7.749 -5.982 1.00 0.00 O ATOM 0 H ASP W 472 8.330 6.680 -7.411 1.00 0.00 H new ATOM 0 HA ASP W 472 10.224 7.683 -9.390 1.00 0.00 H new ATOM 0 HB2 ASP W 472 10.286 5.590 -7.188 1.00 0.00 H new ATOM 0 HB3 ASP W 472 11.585 5.725 -8.357 1.00 0.00 H new ATOM 329 N GLY W 473 8.361 5.152 -9.958 1.00 0.00 N ATOM 330 CA GLY W 473 8.036 4.122 -10.927 1.00 0.00 C ATOM 331 C GLY W 473 7.925 2.746 -10.297 1.00 0.00 C ATOM 332 O GLY W 473 7.331 1.838 -10.877 1.00 0.00 O ATOM 0 H GLY W 473 7.612 5.377 -9.303 1.00 0.00 H new ATOM 0 HA2 GLY W 473 7.094 4.371 -11.416 1.00 0.00 H new ATOM 0 HA3 GLY W 473 8.802 4.102 -11.702 1.00 0.00 H new ATOM 336 N ARG W 474 8.491 2.594 -9.103 1.00 0.00 N ATOM 337 CA ARG W 474 8.445 1.320 -8.393 1.00 0.00 C ATOM 338 C ARG W 474 7.084 1.116 -7.737 1.00 0.00 C ATOM 339 O ARG W 474 6.654 1.922 -6.913 1.00 0.00 O ATOM 340 CB ARG W 474 9.552 1.262 -7.340 1.00 0.00 C ATOM 341 CG ARG W 474 10.891 0.809 -7.897 1.00 0.00 C ATOM 342 CD ARG W 474 11.967 0.798 -6.824 1.00 0.00 C ATOM 343 NE ARG W 474 13.158 0.070 -7.252 1.00 0.00 N ATOM 344 CZ ARG W 474 14.111 -0.337 -6.421 1.00 0.00 C ATOM 345 NH1 ARG W 474 14.013 -0.085 -5.123 1.00 0.00 N ATOM 346 NH2 ARG W 474 15.163 -0.997 -6.885 1.00 0.00 N ATOM 0 H ARG W 474 8.986 3.336 -8.608 1.00 0.00 H new ATOM 0 HA ARG W 474 8.602 0.519 -9.115 1.00 0.00 H new ATOM 0 HB2 ARG W 474 9.668 2.248 -6.891 1.00 0.00 H new ATOM 0 HB3 ARG W 474 9.250 0.583 -6.543 1.00 0.00 H new ATOM 0 HG2 ARG W 474 10.790 -0.189 -8.322 1.00 0.00 H new ATOM 0 HG3 ARG W 474 11.192 1.472 -8.708 1.00 0.00 H new ATOM 0 HD2 ARG W 474 12.239 1.823 -6.573 1.00 0.00 H new ATOM 0 HD3 ARG W 474 11.570 0.342 -5.917 1.00 0.00 H new ATOM 0 HE ARG W 474 13.264 -0.138 -8.245 1.00 0.00 H new ATOM 0 HH11 ARG W 474 13.205 0.422 -4.761 1.00 0.00 H new ATOM 0 HH12 ARG W 474 14.745 -0.398 -4.486 1.00 0.00 H new ATOM 0 HH21 ARG W 474 15.242 -1.194 -7.883 1.00 0.00 H new ATOM 0 HH22 ARG W 474 15.893 -1.308 -6.244 1.00 0.00 H new ATOM 360 N VAL W 475 6.405 0.035 -8.110 1.00 0.00 N ATOM 361 CA VAL W 475 5.089 -0.265 -7.559 1.00 0.00 C ATOM 362 C VAL W 475 5.194 -0.901 -6.176 1.00 0.00 C ATOM 363 O VAL W 475 5.645 -2.039 -6.038 1.00 0.00 O ATOM 364 CB VAL W 475 4.301 -1.211 -8.484 1.00 0.00 C ATOM 365 CG1 VAL W 475 5.024 -2.559 -8.602 1.00 0.00 C ATOM 366 CG2 VAL W 475 2.856 -1.350 -7.987 1.00 0.00 C ATOM 0 H VAL W 475 6.744 -0.646 -8.790 1.00 0.00 H new ATOM 0 HA VAL W 475 4.560 0.684 -7.476 1.00 0.00 H new ATOM 0 HB VAL W 475 4.252 -0.790 -9.488 1.00 0.00 H new ATOM 0 HG11 VAL W 475 4.457 -3.219 -9.258 1.00 0.00 H new ATOM 0 HG12 VAL W 475 6.020 -2.403 -9.016 1.00 0.00 H new ATOM 0 HG13 VAL W 475 5.109 -3.014 -7.615 1.00 0.00 H new ATOM 0 HG21 VAL W 475 2.307 -2.021 -8.648 1.00 0.00 H new ATOM 0 HG22 VAL W 475 2.857 -1.757 -6.976 1.00 0.00 H new ATOM 0 HG23 VAL W 475 2.377 -0.371 -7.984 1.00 0.00 H new ATOM 376 N PHE W 476 4.766 -0.163 -5.157 1.00 0.00 N ATOM 377 CA PHE W 476 4.799 -0.655 -3.783 1.00 0.00 C ATOM 378 C PHE W 476 3.481 -1.336 -3.418 1.00 0.00 C ATOM 379 O PHE W 476 2.559 -1.398 -4.231 1.00 0.00 O ATOM 380 CB PHE W 476 5.090 0.490 -2.812 1.00 0.00 C ATOM 381 CG PHE W 476 4.062 1.583 -2.851 1.00 0.00 C ATOM 382 CD1 PHE W 476 2.925 1.505 -2.065 1.00 0.00 C ATOM 383 CD2 PHE W 476 4.232 2.685 -3.674 1.00 0.00 C ATOM 384 CE1 PHE W 476 1.975 2.509 -2.096 1.00 0.00 C ATOM 385 CE2 PHE W 476 3.286 3.691 -3.710 1.00 0.00 C ATOM 386 CZ PHE W 476 2.155 3.602 -2.921 1.00 0.00 C ATOM 0 H PHE W 476 4.391 0.780 -5.257 1.00 0.00 H new ATOM 0 HA PHE W 476 5.599 -1.392 -3.705 1.00 0.00 H new ATOM 0 HB2 PHE W 476 5.147 0.091 -1.799 1.00 0.00 H new ATOM 0 HB3 PHE W 476 6.068 0.913 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE W 476 2.779 0.651 -1.421 1.00 0.00 H new ATOM 0 HD2 PHE W 476 5.113 2.758 -4.294 1.00 0.00 H new ATOM 0 HE1 PHE W 476 1.093 2.439 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE W 476 3.430 4.546 -4.354 1.00 0.00 H new ATOM 0 HZ PHE W 476 1.413 4.386 -2.949 1.00 0.00 H new ATOM 396 N PHE W 477 3.399 -1.844 -2.190 1.00 0.00 N ATOM 397 CA PHE W 477 2.190 -2.517 -1.721 1.00 0.00 C ATOM 398 C PHE W 477 1.432 -1.652 -0.716 1.00 0.00 C ATOM 399 O PHE W 477 2.029 -0.846 -0.002 1.00 0.00 O ATOM 400 CB PHE W 477 2.547 -3.864 -1.092 1.00 0.00 C ATOM 401 CG PHE W 477 3.229 -4.805 -2.042 1.00 0.00 C ATOM 402 CD1 PHE W 477 4.542 -4.589 -2.428 1.00 0.00 C ATOM 403 CD2 PHE W 477 2.557 -5.905 -2.550 1.00 0.00 C ATOM 404 CE1 PHE W 477 5.173 -5.452 -3.304 1.00 0.00 C ATOM 405 CE2 PHE W 477 3.183 -6.773 -3.427 1.00 0.00 C ATOM 406 CZ PHE W 477 4.492 -6.545 -3.804 1.00 0.00 C ATOM 0 H PHE W 477 4.153 -1.803 -1.504 1.00 0.00 H new ATOM 0 HA PHE W 477 1.541 -2.685 -2.581 1.00 0.00 H new ATOM 0 HB2 PHE W 477 3.195 -3.694 -0.232 1.00 0.00 H new ATOM 0 HB3 PHE W 477 1.638 -4.334 -0.717 1.00 0.00 H new ATOM 0 HD1 PHE W 477 5.079 -3.736 -2.040 1.00 0.00 H new ATOM 0 HD2 PHE W 477 1.533 -6.087 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE W 477 6.197 -5.272 -3.597 1.00 0.00 H new ATOM 0 HE2 PHE W 477 2.649 -7.627 -3.816 1.00 0.00 H new ATOM 0 HZ PHE W 477 4.983 -7.221 -4.489 1.00 0.00 H new ATOM 416 N ILE W 478 0.112 -1.825 -0.665 1.00 0.00 N ATOM 417 CA ILE W 478 -0.725 -1.059 0.257 1.00 0.00 C ATOM 418 C ILE W 478 -1.938 -1.869 0.701 1.00 0.00 C ATOM 419 O ILE W 478 -2.707 -2.351 -0.128 1.00 0.00 O ATOM 420 CB ILE W 478 -1.216 0.259 -0.389 1.00 0.00 C ATOM 421 CG1 ILE W 478 -1.927 1.147 0.645 1.00 0.00 C ATOM 422 CG2 ILE W 478 -2.137 -0.036 -1.563 1.00 0.00 C ATOM 423 CD1 ILE W 478 -2.708 2.310 0.043 1.00 0.00 C ATOM 0 H ILE W 478 -0.399 -2.486 -1.249 1.00 0.00 H new ATOM 0 HA ILE W 478 -0.106 -0.826 1.124 1.00 0.00 H new ATOM 0 HB ILE W 478 -0.346 0.801 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE W 478 -2.610 0.529 1.228 1.00 0.00 H new ATOM 0 HG13 ILE W 478 -1.185 1.543 1.338 1.00 0.00 H new ATOM 0 HG21 ILE W 478 -2.473 0.901 -2.006 1.00 0.00 H new ATOM 0 HG22 ILE W 478 -1.598 -0.618 -2.311 1.00 0.00 H new ATOM 0 HG23 ILE W 478 -3.000 -0.603 -1.215 1.00 0.00 H new ATOM 0 HD11 ILE W 478 -3.178 2.885 0.841 1.00 0.00 H new ATOM 0 HD12 ILE W 478 -2.029 2.954 -0.516 1.00 0.00 H new ATOM 0 HD13 ILE W 478 -3.476 1.924 -0.627 1.00 0.00 H new ATOM 435 N ASN W 479 -2.113 -2.012 2.010 1.00 0.00 N ATOM 436 CA ASN W 479 -3.242 -2.763 2.544 1.00 0.00 C ATOM 437 C ASN W 479 -4.399 -1.834 2.901 1.00 0.00 C ATOM 438 O ASN W 479 -4.192 -0.664 3.224 1.00 0.00 O ATOM 439 CB ASN W 479 -2.810 -3.575 3.771 1.00 0.00 C ATOM 440 CG ASN W 479 -2.601 -2.714 5.003 1.00 0.00 C ATOM 441 OD1 ASN W 479 -2.545 -1.488 4.917 1.00 0.00 O ATOM 442 ND2 ASN W 479 -2.484 -3.359 6.158 1.00 0.00 N ATOM 0 H ASN W 479 -1.491 -1.620 2.717 1.00 0.00 H new ATOM 0 HA ASN W 479 -3.587 -3.451 1.772 1.00 0.00 H new ATOM 0 HB2 ASN W 479 -3.566 -4.330 3.985 1.00 0.00 H new ATOM 0 HB3 ASN W 479 -1.885 -4.105 3.543 1.00 0.00 H new ATOM 0 HD21 ASN W 479 -2.341 -2.836 7.022 1.00 0.00 H new ATOM 0 HD22 ASN W 479 -2.537 -4.377 6.181 1.00 0.00 H new ATOM 449 N HIS W 480 -5.618 -2.362 2.833 1.00 0.00 N ATOM 450 CA HIS W 480 -6.810 -1.579 3.143 1.00 0.00 C ATOM 451 C HIS W 480 -7.383 -1.935 4.517 1.00 0.00 C ATOM 452 O HIS W 480 -8.308 -1.277 4.995 1.00 0.00 O ATOM 453 CB HIS W 480 -7.880 -1.797 2.070 1.00 0.00 C ATOM 454 CG HIS W 480 -7.632 -1.034 0.807 1.00 0.00 C ATOM 455 ND1 HIS W 480 -8.655 -0.403 0.140 1.00 0.00 N ATOM 456 CD2 HIS W 480 -6.474 -0.836 0.130 1.00 0.00 C ATOM 457 CE1 HIS W 480 -8.103 0.161 -0.919 1.00 0.00 C ATOM 458 NE2 HIS W 480 -6.783 -0.073 -0.968 1.00 0.00 N ATOM 0 H HIS W 480 -5.806 -3.328 2.566 1.00 0.00 H new ATOM 0 HA HIS W 480 -6.515 -0.530 3.161 1.00 0.00 H new ATOM 0 HB2 HIS W 480 -7.936 -2.860 1.836 1.00 0.00 H new ATOM 0 HB3 HIS W 480 -8.850 -1.508 2.474 1.00 0.00 H new ATOM 0 HD2 HIS W 480 -5.497 -1.207 0.402 1.00 0.00 H new ATOM 0 HE1 HIS W 480 -8.646 0.738 -1.653 1.00 0.00 H new ATOM 0 HE2 HIS W 480 -6.134 0.253 -1.684 1.00 0.00 H new ATOM 466 N ASN W 481 -6.840 -2.973 5.151 1.00 0.00 N ATOM 467 CA ASN W 481 -7.320 -3.392 6.465 1.00 0.00 C ATOM 468 C ASN W 481 -7.179 -2.262 7.478 1.00 0.00 C ATOM 469 O ASN W 481 -8.109 -1.969 8.230 1.00 0.00 O ATOM 470 CB ASN W 481 -6.553 -4.622 6.959 1.00 0.00 C ATOM 471 CG ASN W 481 -6.228 -5.599 5.847 1.00 0.00 C ATOM 472 OD1 ASN W 481 -5.016 -5.497 5.313 1.00 0.00 O flip ATOM 473 ND2 ASN W 481 -7.053 -6.431 5.472 1.00 0.00 N flip ATOM 0 H ASN W 481 -6.074 -3.535 4.779 1.00 0.00 H new ATOM 0 HA ASN W 481 -8.374 -3.649 6.365 1.00 0.00 H new ATOM 0 HB2 ASN W 481 -5.627 -4.300 7.435 1.00 0.00 H new ATOM 0 HB3 ASN W 481 -7.143 -5.130 7.722 1.00 0.00 H new ATOM 0 HD21 ASN W 481 -7.972 -6.472 5.912 1.00 0.00 H new ATOM 0 HD22 ASN W 481 -6.818 -7.080 4.721 1.00 0.00 H new ATOM 480 N ILE W 482 -6.011 -1.633 7.492 1.00 0.00 N ATOM 481 CA ILE W 482 -5.746 -0.535 8.413 1.00 0.00 C ATOM 482 C ILE W 482 -5.162 0.665 7.678 1.00 0.00 C ATOM 483 O ILE W 482 -4.410 1.452 8.254 1.00 0.00 O ATOM 484 CB ILE W 482 -4.776 -0.961 9.531 1.00 0.00 C ATOM 485 CG1 ILE W 482 -3.648 -1.822 8.961 1.00 0.00 C ATOM 486 CG2 ILE W 482 -5.523 -1.711 10.624 1.00 0.00 C ATOM 487 CD1 ILE W 482 -2.571 -2.154 9.970 1.00 0.00 C ATOM 0 H ILE W 482 -5.232 -1.864 6.876 1.00 0.00 H new ATOM 0 HA ILE W 482 -6.701 -0.257 8.859 1.00 0.00 H new ATOM 0 HB ILE W 482 -4.336 -0.065 9.968 1.00 0.00 H new ATOM 0 HG12 ILE W 482 -4.070 -2.749 8.574 1.00 0.00 H new ATOM 0 HG13 ILE W 482 -3.196 -1.301 8.117 1.00 0.00 H new ATOM 0 HG21 ILE W 482 -4.824 -2.005 11.407 1.00 0.00 H new ATOM 0 HG22 ILE W 482 -6.292 -1.065 11.048 1.00 0.00 H new ATOM 0 HG23 ILE W 482 -5.990 -2.601 10.201 1.00 0.00 H new ATOM 0 HD11 ILE W 482 -1.804 -2.767 9.496 1.00 0.00 H new ATOM 0 HD12 ILE W 482 -2.122 -1.232 10.339 1.00 0.00 H new ATOM 0 HD13 ILE W 482 -3.010 -2.703 10.803 1.00 0.00 H new ATOM 499 N LYS W 483 -5.515 0.800 6.401 1.00 0.00 N ATOM 500 CA LYS W 483 -5.029 1.907 5.577 1.00 0.00 C ATOM 501 C LYS W 483 -3.542 2.159 5.812 1.00 0.00 C ATOM 502 O LYS W 483 -3.165 3.066 6.556 1.00 0.00 O ATOM 503 CB LYS W 483 -5.829 3.177 5.877 1.00 0.00 C ATOM 504 CG LYS W 483 -7.335 2.976 5.815 1.00 0.00 C ATOM 505 CD LYS W 483 -7.843 2.172 7.004 1.00 0.00 C ATOM 506 CE LYS W 483 -9.251 2.589 7.397 1.00 0.00 C ATOM 507 NZ LYS W 483 -9.276 3.938 8.027 1.00 0.00 N ATOM 0 H LYS W 483 -6.137 0.156 5.913 1.00 0.00 H new ATOM 0 HA LYS W 483 -5.166 1.634 4.531 1.00 0.00 H new ATOM 0 HB2 LYS W 483 -5.560 3.540 6.869 1.00 0.00 H new ATOM 0 HB3 LYS W 483 -5.545 3.952 5.165 1.00 0.00 H new ATOM 0 HG2 LYS W 483 -7.831 3.946 5.792 1.00 0.00 H new ATOM 0 HG3 LYS W 483 -7.596 2.463 4.890 1.00 0.00 H new ATOM 0 HD2 LYS W 483 -7.832 1.110 6.758 1.00 0.00 H new ATOM 0 HD3 LYS W 483 -7.172 2.310 7.851 1.00 0.00 H new ATOM 0 HE2 LYS W 483 -9.889 2.589 6.513 1.00 0.00 H new ATOM 0 HE3 LYS W 483 -9.666 1.857 8.090 1.00 0.00 H new ATOM 0 HZ1 LYS W 483 -10.160 4.055 8.562 1.00 0.00 H new ATOM 0 HZ2 LYS W 483 -8.466 4.035 8.672 1.00 0.00 H new ATOM 0 HZ3 LYS W 483 -9.219 4.667 7.288 1.00 0.00 H new ATOM 521 N LYS W 484 -2.703 1.346 5.179 1.00 0.00 N ATOM 522 CA LYS W 484 -1.258 1.475 5.325 1.00 0.00 C ATOM 523 C LYS W 484 -0.536 1.028 4.058 1.00 0.00 C ATOM 524 O LYS W 484 -1.132 0.411 3.174 1.00 0.00 O ATOM 525 CB LYS W 484 -0.772 0.650 6.518 1.00 0.00 C ATOM 526 CG LYS W 484 0.167 1.408 7.442 1.00 0.00 C ATOM 527 CD LYS W 484 -0.080 1.054 8.899 1.00 0.00 C ATOM 528 CE LYS W 484 -0.422 2.284 9.723 1.00 0.00 C ATOM 529 NZ LYS W 484 0.612 3.347 9.589 1.00 0.00 N ATOM 0 H LYS W 484 -2.999 0.591 4.560 1.00 0.00 H new ATOM 0 HA LYS W 484 -1.030 2.527 5.497 1.00 0.00 H new ATOM 0 HB2 LYS W 484 -1.636 0.311 7.090 1.00 0.00 H new ATOM 0 HB3 LYS W 484 -0.264 -0.241 6.150 1.00 0.00 H new ATOM 0 HG2 LYS W 484 1.200 1.178 7.181 1.00 0.00 H new ATOM 0 HG3 LYS W 484 0.033 2.480 7.299 1.00 0.00 H new ATOM 0 HD2 LYS W 484 -0.894 0.333 8.966 1.00 0.00 H new ATOM 0 HD3 LYS W 484 0.806 0.573 9.313 1.00 0.00 H new ATOM 0 HE2 LYS W 484 -1.389 2.676 9.406 1.00 0.00 H new ATOM 0 HE3 LYS W 484 -0.520 2.003 10.772 1.00 0.00 H new ATOM 0 HZ1 LYS W 484 0.689 3.871 10.484 1.00 0.00 H new ATOM 0 HZ2 LYS W 484 1.529 2.912 9.362 1.00 0.00 H new ATOM 0 HZ3 LYS W 484 0.341 4.001 8.827 1.00 0.00 H new ATOM 543 N THR W 485 0.751 1.346 3.980 1.00 0.00 N ATOM 544 CA THR W 485 1.566 0.982 2.827 1.00 0.00 C ATOM 545 C THR W 485 2.984 0.619 3.261 1.00 0.00 C ATOM 546 O THR W 485 3.395 0.928 4.379 1.00 0.00 O ATOM 547 CB THR W 485 1.630 2.128 1.793 1.00 0.00 C ATOM 548 OG1 THR W 485 2.796 1.987 0.975 1.00 0.00 O ATOM 549 CG2 THR W 485 1.654 3.485 2.482 1.00 0.00 C ATOM 0 H THR W 485 1.254 1.857 4.705 1.00 0.00 H new ATOM 0 HA THR W 485 1.094 0.117 2.361 1.00 0.00 H new ATOM 0 HB THR W 485 0.737 2.070 1.170 1.00 0.00 H new ATOM 0 HG1 THR W 485 2.535 1.985 0.030 1.00 0.00 H new ATOM 0 HG21 THR W 485 1.699 4.274 1.731 1.00 0.00 H new ATOM 0 HG22 THR W 485 0.751 3.605 3.081 1.00 0.00 H new ATOM 0 HG23 THR W 485 2.529 3.549 3.129 1.00 0.00 H new ATOM 557 N GLN W 486 3.723 -0.043 2.377 1.00 0.00 N ATOM 558 CA GLN W 486 5.088 -0.450 2.684 1.00 0.00 C ATOM 559 C GLN W 486 5.884 -0.694 1.407 1.00 0.00 C ATOM 560 O GLN W 486 5.348 -1.177 0.409 1.00 0.00 O ATOM 561 CB GLN W 486 5.071 -1.719 3.534 1.00 0.00 C ATOM 562 CG GLN W 486 4.107 -2.770 3.011 1.00 0.00 C ATOM 563 CD GLN W 486 4.478 -4.171 3.446 1.00 0.00 C ATOM 564 OE1 GLN W 486 5.283 -4.842 2.634 1.00 0.00 O flip ATOM 565 NE2 GLN W 486 4.047 -4.645 4.497 1.00 0.00 N flip ATOM 0 H GLN W 486 3.401 -0.308 1.446 1.00 0.00 H new ATOM 0 HA GLN W 486 5.569 0.354 3.240 1.00 0.00 H new ATOM 0 HB2 GLN W 486 6.076 -2.140 3.568 1.00 0.00 H new ATOM 0 HB3 GLN W 486 4.798 -1.461 4.557 1.00 0.00 H new ATOM 0 HG2 GLN W 486 3.101 -2.540 3.361 1.00 0.00 H new ATOM 0 HG3 GLN W 486 4.084 -2.726 1.922 1.00 0.00 H new ATOM 0 HE21 GLN W 486 3.430 -4.091 5.091 1.00 0.00 H new ATOM 0 HE22 GLN W 486 4.307 -5.592 4.774 1.00 0.00 H new ATOM 574 N TRP W 487 7.170 -0.358 1.448 1.00 0.00 N ATOM 575 CA TRP W 487 8.046 -0.539 0.298 1.00 0.00 C ATOM 576 C TRP W 487 8.334 -2.018 0.063 1.00 0.00 C ATOM 577 O TRP W 487 8.376 -2.479 -1.078 1.00 0.00 O ATOM 578 CB TRP W 487 9.359 0.217 0.510 1.00 0.00 C ATOM 579 CG TRP W 487 9.416 1.533 -0.205 1.00 0.00 C ATOM 580 CD1 TRP W 487 9.779 2.737 0.326 1.00 0.00 C ATOM 581 CD2 TRP W 487 9.106 1.778 -1.582 1.00 0.00 C ATOM 582 NE1 TRP W 487 9.713 3.716 -0.636 1.00 0.00 N ATOM 583 CE2 TRP W 487 9.303 3.152 -1.816 1.00 0.00 C ATOM 584 CE3 TRP W 487 8.682 0.969 -2.639 1.00 0.00 C ATOM 585 CZ2 TRP W 487 9.088 3.734 -3.063 1.00 0.00 C ATOM 586 CZ3 TRP W 487 8.470 1.547 -3.877 1.00 0.00 C ATOM 587 CH2 TRP W 487 8.674 2.918 -4.080 1.00 0.00 C ATOM 0 H TRP W 487 7.628 0.042 2.267 1.00 0.00 H new ATOM 0 HA TRP W 487 7.540 -0.140 -0.581 1.00 0.00 H new ATOM 0 HB2 TRP W 487 9.503 0.386 1.577 1.00 0.00 H new ATOM 0 HB3 TRP W 487 10.186 -0.407 0.172 1.00 0.00 H new ATOM 0 HD1 TRP W 487 10.075 2.897 1.352 1.00 0.00 H new ATOM 0 HE1 TRP W 487 9.933 4.702 -0.495 1.00 0.00 H new ATOM 0 HE3 TRP W 487 8.523 -0.089 -2.492 1.00 0.00 H new ATOM 0 HZ2 TRP W 487 9.243 4.791 -3.221 1.00 0.00 H new ATOM 0 HZ3 TRP W 487 8.142 0.931 -4.701 1.00 0.00 H new ATOM 0 HH2 TRP W 487 8.501 3.339 -5.059 1.00 0.00 H new ATOM 598 N GLU W 488 8.536 -2.756 1.150 1.00 0.00 N ATOM 599 CA GLU W 488 8.824 -4.183 1.066 1.00 0.00 C ATOM 600 C GLU W 488 7.670 -4.937 0.415 1.00 0.00 C ATOM 601 O GLU W 488 6.713 -4.332 -0.069 1.00 0.00 O ATOM 602 CB GLU W 488 9.100 -4.752 2.459 1.00 0.00 C ATOM 603 CG GLU W 488 10.274 -5.717 2.500 1.00 0.00 C ATOM 604 CD GLU W 488 11.307 -5.334 3.541 1.00 0.00 C ATOM 605 OE1 GLU W 488 11.076 -5.609 4.737 1.00 0.00 O ATOM 606 OE2 GLU W 488 12.349 -4.760 3.160 1.00 0.00 O ATOM 0 H GLU W 488 8.505 -2.388 2.101 1.00 0.00 H new ATOM 0 HA GLU W 488 9.711 -4.311 0.446 1.00 0.00 H new ATOM 0 HB2 GLU W 488 9.293 -3.929 3.147 1.00 0.00 H new ATOM 0 HB3 GLU W 488 8.207 -5.264 2.817 1.00 0.00 H new ATOM 0 HG2 GLU W 488 9.907 -6.721 2.710 1.00 0.00 H new ATOM 0 HG3 GLU W 488 10.747 -5.750 1.519 1.00 0.00 H new ATOM 613 N ASP W 489 7.768 -6.261 0.405 1.00 0.00 N ATOM 614 CA ASP W 489 6.733 -7.099 -0.188 1.00 0.00 C ATOM 615 C ASP W 489 6.062 -7.970 0.876 1.00 0.00 C ATOM 616 O ASP W 489 6.698 -8.852 1.453 1.00 0.00 O ATOM 617 CB ASP W 489 7.335 -7.987 -1.279 1.00 0.00 C ATOM 618 CG ASP W 489 8.083 -7.186 -2.327 1.00 0.00 C ATOM 619 OD1 ASP W 489 8.028 -5.940 -2.273 1.00 0.00 O ATOM 620 OD2 ASP W 489 8.724 -7.806 -3.201 1.00 0.00 O ATOM 0 H ASP W 489 8.554 -6.777 0.801 1.00 0.00 H new ATOM 0 HA ASP W 489 5.979 -6.447 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP W 489 8.014 -8.708 -0.824 1.00 0.00 H new ATOM 0 HB3 ASP W 489 6.540 -8.557 -1.760 1.00 0.00 H new ATOM 625 N PRO W 490 4.765 -7.738 1.152 1.00 0.00 N ATOM 626 CA PRO W 490 4.027 -8.512 2.154 1.00 0.00 C ATOM 627 C PRO W 490 3.724 -9.933 1.688 1.00 0.00 C ATOM 628 O PRO W 490 3.774 -10.879 2.474 1.00 0.00 O ATOM 629 CB PRO W 490 2.730 -7.720 2.331 1.00 0.00 C ATOM 630 CG PRO W 490 2.541 -7.009 1.036 1.00 0.00 C ATOM 631 CD PRO W 490 3.921 -6.707 0.517 1.00 0.00 C ATOM 0 HA PRO W 490 4.599 -8.633 3.074 1.00 0.00 H new ATOM 0 HB2 PRO W 490 1.890 -8.380 2.547 1.00 0.00 H new ATOM 0 HB3 PRO W 490 2.805 -7.018 3.161 1.00 0.00 H new ATOM 0 HG2 PRO W 490 1.986 -7.627 0.330 1.00 0.00 H new ATOM 0 HG3 PRO W 490 1.968 -6.092 1.175 1.00 0.00 H new ATOM 0 HD2 PRO W 490 3.963 -6.769 -0.570 1.00 0.00 H new ATOM 0 HD3 PRO W 490 4.241 -5.702 0.791 1.00 0.00 H new ATOM 639 N ARG W 491 3.406 -10.077 0.405 1.00 0.00 N ATOM 640 CA ARG W 491 3.092 -11.384 -0.161 1.00 0.00 C ATOM 641 C ARG W 491 4.351 -12.229 -0.333 1.00 0.00 C ATOM 642 O ARG W 491 4.281 -13.457 -0.383 1.00 0.00 O ATOM 643 CB ARG W 491 2.386 -11.223 -1.510 1.00 0.00 C ATOM 644 CG ARG W 491 3.055 -10.216 -2.430 1.00 0.00 C ATOM 645 CD ARG W 491 2.549 -10.345 -3.858 1.00 0.00 C ATOM 646 NE ARG W 491 2.986 -11.591 -4.482 1.00 0.00 N ATOM 647 CZ ARG W 491 2.713 -11.919 -5.740 1.00 0.00 C ATOM 648 NH1 ARG W 491 1.997 -11.102 -6.501 1.00 0.00 N ATOM 649 NH2 ARG W 491 3.153 -13.066 -6.240 1.00 0.00 N ATOM 0 H ARG W 491 3.359 -9.306 -0.261 1.00 0.00 H new ATOM 0 HA ARG W 491 2.428 -11.897 0.534 1.00 0.00 H new ATOM 0 HB2 ARG W 491 2.350 -12.191 -2.010 1.00 0.00 H new ATOM 0 HB3 ARG W 491 1.355 -10.915 -1.337 1.00 0.00 H new ATOM 0 HG2 ARG W 491 2.866 -9.206 -2.065 1.00 0.00 H new ATOM 0 HG3 ARG W 491 4.135 -10.365 -2.410 1.00 0.00 H new ATOM 0 HD2 ARG W 491 1.460 -10.300 -3.862 1.00 0.00 H new ATOM 0 HD3 ARG W 491 2.906 -9.500 -4.447 1.00 0.00 H new ATOM 0 HE ARG W 491 3.531 -12.246 -3.921 1.00 0.00 H new ATOM 0 HH11 ARG W 491 1.655 -10.220 -6.121 1.00 0.00 H new ATOM 0 HH12 ARG W 491 1.789 -11.356 -7.467 1.00 0.00 H new ATOM 0 HH21 ARG W 491 3.702 -13.699 -5.658 1.00 0.00 H new ATOM 0 HH22 ARG W 491 2.942 -13.315 -7.206 1.00 0.00 H new ATOM 900 N PRO B 614 7.134 5.066 4.800 1.00 0.00 N ATOM 901 CA PRO B 614 6.450 4.262 3.784 1.00 0.00 C ATOM 902 C PRO B 614 5.897 5.119 2.647 1.00 0.00 C ATOM 903 O PRO B 614 5.718 6.327 2.802 1.00 0.00 O ATOM 904 CB PRO B 614 5.310 3.608 4.566 1.00 0.00 C ATOM 905 CG PRO B 614 5.819 3.512 5.961 1.00 0.00 C ATOM 906 CD PRO B 614 6.704 4.713 6.167 1.00 0.00 C ATOM 0 HA PRO B 614 7.120 3.549 3.303 1.00 0.00 H new ATOM 0 HB2 PRO B 614 4.400 4.207 4.516 1.00 0.00 H new ATOM 0 HB3 PRO B 614 5.067 2.624 4.164 1.00 0.00 H new ATOM 0 HG2 PRO B 614 4.997 3.507 6.676 1.00 0.00 H new ATOM 0 HG3 PRO B 614 6.376 2.587 6.110 1.00 0.00 H new ATOM 0 HD2 PRO B 614 6.164 5.532 6.641 1.00 0.00 H new ATOM 0 HD3 PRO B 614 7.555 4.479 6.807 1.00 0.00 H new ATOM 914 N PRO B 615 5.620 4.503 1.486 1.00 0.00 N ATOM 915 CA PRO B 615 5.085 5.218 0.322 1.00 0.00 C ATOM 916 C PRO B 615 3.866 6.066 0.674 1.00 0.00 C ATOM 917 O PRO B 615 3.461 6.135 1.835 1.00 0.00 O ATOM 918 CB PRO B 615 4.696 4.093 -0.638 1.00 0.00 C ATOM 919 CG PRO B 615 5.587 2.959 -0.270 1.00 0.00 C ATOM 920 CD PRO B 615 5.803 3.065 1.215 1.00 0.00 C ATOM 0 HA PRO B 615 5.808 5.919 -0.094 1.00 0.00 H new ATOM 0 HB2 PRO B 615 3.646 3.824 -0.528 1.00 0.00 H new ATOM 0 HB3 PRO B 615 4.841 4.390 -1.677 1.00 0.00 H new ATOM 0 HG2 PRO B 615 5.131 2.004 -0.531 1.00 0.00 H new ATOM 0 HG3 PRO B 615 6.534 3.017 -0.807 1.00 0.00 H new ATOM 0 HD2 PRO B 615 5.088 2.458 1.769 1.00 0.00 H new ATOM 0 HD3 PRO B 615 6.799 2.726 1.501 1.00 0.00 H new ATOM 928 N PRO B 616 3.260 6.726 -0.328 1.00 0.00 N ATOM 929 CA PRO B 616 2.082 7.570 -0.117 1.00 0.00 C ATOM 930 C PRO B 616 0.999 6.863 0.690 1.00 0.00 C ATOM 931 O PRO B 616 0.425 5.871 0.240 1.00 0.00 O ATOM 932 CB PRO B 616 1.590 7.853 -1.537 1.00 0.00 C ATOM 933 CG PRO B 616 2.809 7.749 -2.387 1.00 0.00 C ATOM 934 CD PRO B 616 3.677 6.700 -1.745 1.00 0.00 C ATOM 0 HA PRO B 616 2.321 8.468 0.453 1.00 0.00 H new ATOM 0 HB2 PRO B 616 0.831 7.134 -1.844 1.00 0.00 H new ATOM 0 HB3 PRO B 616 1.139 8.843 -1.610 1.00 0.00 H new ATOM 0 HG2 PRO B 616 2.550 7.469 -3.408 1.00 0.00 H new ATOM 0 HG3 PRO B 616 3.329 8.705 -2.441 1.00 0.00 H new ATOM 0 HD2 PRO B 616 3.518 5.719 -2.192 1.00 0.00 H new ATOM 0 HD3 PRO B 616 4.736 6.933 -1.856 1.00 0.00 H new ATOM 942 N ASN B 617 0.723 7.382 1.880 1.00 0.00 N ATOM 943 CA ASN B 617 -0.295 6.802 2.749 1.00 0.00 C ATOM 944 C ASN B 617 -1.650 6.783 2.053 1.00 0.00 C ATOM 945 O ASN B 617 -1.922 7.610 1.181 1.00 0.00 O ATOM 946 CB ASN B 617 -0.389 7.588 4.059 1.00 0.00 C ATOM 947 CG ASN B 617 -0.091 6.728 5.271 1.00 0.00 C ATOM 948 OD1 ASN B 617 0.922 6.916 5.946 1.00 0.00 O ATOM 949 ND2 ASN B 617 -0.973 5.776 5.553 1.00 0.00 N ATOM 0 H ASN B 617 1.189 8.203 2.266 1.00 0.00 H new ATOM 0 HA ASN B 617 -0.006 5.775 2.974 1.00 0.00 H new ATOM 0 HB2 ASN B 617 0.310 8.424 4.029 1.00 0.00 H new ATOM 0 HB3 ASN B 617 -1.389 8.012 4.154 1.00 0.00 H new ATOM 0 HD21 ASN B 617 -0.825 5.165 6.356 1.00 0.00 H new ATOM 0 HD22 ASN B 617 -1.799 5.656 4.966 1.00 0.00 H new ATOM 956 N TYR B 618 -2.497 5.835 2.438 1.00 0.00 N ATOM 957 CA TYR B 618 -3.822 5.711 1.844 1.00 0.00 C ATOM 958 C TYR B 618 -4.625 6.989 2.049 1.00 0.00 C ATOM 959 O TYR B 618 -5.419 7.380 1.194 1.00 0.00 O ATOM 960 CB TYR B 618 -4.568 4.522 2.452 1.00 0.00 C ATOM 961 CG TYR B 618 -5.857 4.184 1.739 1.00 0.00 C ATOM 962 CD1 TYR B 618 -5.857 3.831 0.396 1.00 0.00 C ATOM 963 CD2 TYR B 618 -7.074 4.218 2.408 1.00 0.00 C ATOM 964 CE1 TYR B 618 -7.033 3.521 -0.260 1.00 0.00 C ATOM 965 CE2 TYR B 618 -8.255 3.909 1.760 1.00 0.00 C ATOM 966 CZ TYR B 618 -8.228 3.562 0.426 1.00 0.00 C ATOM 967 OH TYR B 618 -9.401 3.253 -0.225 1.00 0.00 O ATOM 0 H TYR B 618 -2.290 5.142 3.158 1.00 0.00 H new ATOM 0 HA TYR B 618 -3.702 5.544 0.774 1.00 0.00 H new ATOM 0 HB2 TYR B 618 -3.915 3.649 2.437 1.00 0.00 H new ATOM 0 HB3 TYR B 618 -4.787 4.738 3.498 1.00 0.00 H new ATOM 0 HD1 TYR B 618 -4.923 3.798 -0.145 1.00 0.00 H new ATOM 0 HD2 TYR B 618 -7.098 4.491 3.453 1.00 0.00 H new ATOM 0 HE1 TYR B 618 -7.016 3.248 -1.305 1.00 0.00 H new ATOM 0 HE2 TYR B 618 -9.193 3.939 2.295 1.00 0.00 H new ATOM 0 HH TYR B 618 -10.152 3.329 0.400 1.00 0.00 H new ATOM 977 N ASP B 619 -4.407 7.640 3.186 1.00 0.00 N ATOM 978 CA ASP B 619 -5.105 8.881 3.499 1.00 0.00 C ATOM 979 C ASP B 619 -4.724 9.976 2.509 1.00 0.00 C ATOM 980 O ASP B 619 -5.488 10.915 2.282 1.00 0.00 O ATOM 981 CB ASP B 619 -4.779 9.327 4.925 1.00 0.00 C ATOM 982 CG ASP B 619 -6.006 9.802 5.678 1.00 0.00 C ATOM 983 OD1 ASP B 619 -6.890 10.416 5.043 1.00 0.00 O ATOM 984 OD2 ASP B 619 -6.083 9.561 6.901 1.00 0.00 O ATOM 0 H ASP B 619 -3.754 7.330 3.905 1.00 0.00 H new ATOM 0 HA ASP B 619 -6.177 8.700 3.421 1.00 0.00 H new ATOM 0 HB2 ASP B 619 -4.322 8.498 5.466 1.00 0.00 H new ATOM 0 HB3 ASP B 619 -4.043 10.130 4.892 1.00 0.00 H new ATOM 989 N SER B 620 -3.538 9.849 1.922 1.00 0.00 N ATOM 990 CA SER B 620 -3.054 10.827 0.953 1.00 0.00 C ATOM 991 C SER B 620 -3.387 10.394 -0.472 1.00 0.00 C ATOM 992 O SER B 620 -3.479 11.225 -1.376 1.00 0.00 O ATOM 993 CB SER B 620 -1.542 11.014 1.101 1.00 0.00 C ATOM 994 OG SER B 620 -1.167 12.356 0.840 1.00 0.00 O ATOM 0 H SER B 620 -2.894 9.078 2.100 1.00 0.00 H new ATOM 0 HA SER B 620 -3.553 11.776 1.150 1.00 0.00 H new ATOM 0 HB2 SER B 620 -1.235 10.737 2.109 1.00 0.00 H new ATOM 0 HB3 SER B 620 -1.021 10.347 0.414 1.00 0.00 H new ATOM 0 HG SER B 620 -0.197 12.450 0.942 1.00 0.00 H new ATOM 1000 N LEU B 621 -3.565 9.090 -0.665 1.00 0.00 N ATOM 1001 CA LEU B 621 -3.886 8.549 -1.981 1.00 0.00 C ATOM 1002 C LEU B 621 -5.328 8.867 -2.362 1.00 0.00 C ATOM 1003 O LEU B 621 -6.231 8.119 -1.930 1.00 0.00 O ATOM 1004 CB LEU B 621 -3.664 7.036 -2.000 1.00 0.00 C ATOM 1005 CG LEU B 621 -2.259 6.592 -2.412 1.00 0.00 C ATOM 1006 CD1 LEU B 621 -2.151 5.075 -2.390 1.00 0.00 C ATOM 1007 CD2 LEU B 621 -1.914 7.134 -3.791 1.00 0.00 C ATOM 1008 OXT LEU B 621 -5.542 9.858 -3.090 1.00 0.00 O ATOM 0 H LEU B 621 -3.492 8.389 0.073 1.00 0.00 H new ATOM 0 HA LEU B 621 -3.224 9.016 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU B 621 -3.877 6.641 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU B 621 -4.385 6.587 -2.683 1.00 0.00 H new ATOM 0 HG LEU B 621 -1.544 6.996 -1.695 1.00 0.00 H new ATOM 0 HD11 LEU B 621 -1.145 4.778 -2.686 1.00 0.00 H new ATOM 0 HD12 LEU B 621 -2.356 4.710 -1.384 1.00 0.00 H new ATOM 0 HD13 LEU B 621 -2.874 4.649 -3.085 1.00 0.00 H new ATOM 0 HD21 LEU B 621 -0.911 6.809 -4.069 1.00 0.00 H new ATOM 0 HD22 LEU B 621 -2.632 6.759 -4.520 1.00 0.00 H new ATOM 0 HD23 LEU B 621 -1.951 8.223 -3.773 1.00 0.00 H new