USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 227 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 Single : A 1 ARG N :NH3+ 133:sc= 0.0205 (180deg=0) USER MOD Single : A 2 SER OG : rot 170:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.042) USER MOD Single : A 15 ASN : amide:sc= 0.0926 K(o=0.093,f=-2.6!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 21 THR OG1 : rot 85:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.369 4.292 -10.735 1.00 0.00 N ATOM 2 CA ARG A 1 -12.385 4.705 -9.297 1.00 0.00 C ATOM 3 C ARG A 1 -13.451 3.914 -8.526 1.00 0.00 C ATOM 4 O ARG A 1 -14.490 3.575 -9.061 1.00 0.00 O ATOM 5 CB ARG A 1 -12.729 6.198 -9.310 1.00 0.00 C ATOM 6 CG ARG A 1 -11.450 7.021 -9.506 1.00 0.00 C ATOM 7 CD ARG A 1 -11.347 8.085 -8.409 1.00 0.00 C ATOM 8 NE ARG A 1 -10.846 9.308 -9.099 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.648 10.319 -9.302 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.788 11.234 -8.378 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.308 10.414 -10.426 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.357 5.138 -11.339 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.520 3.721 -10.923 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.218 3.729 -10.944 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.431 4.513 -8.806 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.437 6.411 -10.111 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.213 6.478 -8.374 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -10.578 6.368 -9.476 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.459 7.496 -10.487 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.315 8.265 -7.942 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.665 7.771 -7.618 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.877 9.355 -9.413 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.272 11.157 -7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.413 12.025 -8.534 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.197 9.699 -11.145 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.934 11.203 -10.585 1.00 0.00 H new ATOM 24 N SER A 2 -13.199 3.623 -7.273 1.00 0.00 N ATOM 25 CA SER A 2 -14.194 2.856 -6.456 1.00 0.00 C ATOM 26 C SER A 2 -14.309 3.459 -5.050 1.00 0.00 C ATOM 27 O SER A 2 -13.489 4.260 -4.641 1.00 0.00 O ATOM 28 CB SER A 2 -13.641 1.433 -6.388 1.00 0.00 C ATOM 29 OG SER A 2 -14.575 0.538 -6.981 1.00 0.00 O ATOM 0 H SER A 2 -12.346 3.884 -6.779 1.00 0.00 H new ATOM 0 HA SER A 2 -15.192 2.884 -6.893 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.685 1.377 -6.908 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.457 1.151 -5.351 1.00 0.00 H new ATOM 0 HG SER A 2 -14.161 -0.344 -7.086 1.00 0.00 H new ATOM 35 N ALA A 3 -15.323 3.082 -4.309 1.00 0.00 N ATOM 36 CA ALA A 3 -15.498 3.638 -2.930 1.00 0.00 C ATOM 37 C ALA A 3 -15.248 2.560 -1.866 1.00 0.00 C ATOM 38 O ALA A 3 -14.550 2.791 -0.898 1.00 0.00 O ATOM 39 CB ALA A 3 -16.951 4.113 -2.878 1.00 0.00 C ATOM 0 H ALA A 3 -16.037 2.414 -4.599 1.00 0.00 H new ATOM 0 HA ALA A 3 -14.791 4.442 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.161 4.536 -1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -17.113 4.873 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.616 3.269 -3.059 1.00 0.00 H new ATOM 45 N LEU A 4 -15.817 1.389 -2.032 1.00 0.00 N ATOM 46 CA LEU A 4 -15.617 0.302 -1.021 1.00 0.00 C ATOM 47 C LEU A 4 -14.645 -0.771 -1.542 1.00 0.00 C ATOM 48 O LEU A 4 -14.540 -1.843 -0.974 1.00 0.00 O ATOM 49 CB LEU A 4 -17.011 -0.297 -0.803 1.00 0.00 C ATOM 50 CG LEU A 4 -17.771 0.527 0.241 1.00 0.00 C ATOM 51 CD1 LEU A 4 -18.548 1.648 -0.455 1.00 0.00 C ATOM 52 CD2 LEU A 4 -18.753 -0.380 0.988 1.00 0.00 C ATOM 0 H LEU A 4 -16.411 1.139 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.182 0.686 -0.098 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.563 -0.309 -1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.925 -1.332 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 4 -17.061 0.960 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -19.088 2.233 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.853 2.295 -0.990 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.257 1.215 -1.161 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -19.295 0.205 1.731 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -19.460 -0.812 0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.204 -1.180 1.485 1.00 0.00 H new ATOM 64 N VAL A 5 -13.933 -0.496 -2.609 1.00 0.00 N ATOM 65 CA VAL A 5 -12.969 -1.504 -3.152 1.00 0.00 C ATOM 66 C VAL A 5 -11.528 -1.012 -2.962 1.00 0.00 C ATOM 67 O VAL A 5 -10.692 -1.713 -2.422 1.00 0.00 O ATOM 68 CB VAL A 5 -13.311 -1.631 -4.642 1.00 0.00 C ATOM 69 CG1 VAL A 5 -12.320 -2.578 -5.323 1.00 0.00 C ATOM 70 CG2 VAL A 5 -14.730 -2.190 -4.798 1.00 0.00 C ATOM 0 H VAL A 5 -13.978 0.382 -3.126 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.045 -2.464 -2.641 1.00 0.00 H new ATOM 0 HB VAL A 5 -13.251 -0.647 -5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -12.568 -2.664 -6.381 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.309 -2.184 -5.218 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -12.376 -3.561 -4.856 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.971 -2.280 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -14.788 -3.172 -4.328 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -15.441 -1.516 -4.320 1.00 0.00 H new ATOM 80 N ASN A 6 -11.234 0.191 -3.399 1.00 0.00 N ATOM 81 CA ASN A 6 -9.847 0.733 -3.243 1.00 0.00 C ATOM 82 C ASN A 6 -9.537 1.026 -1.764 1.00 0.00 C ATOM 83 O ASN A 6 -8.387 1.086 -1.375 1.00 0.00 O ATOM 84 CB ASN A 6 -9.819 2.028 -4.063 1.00 0.00 C ATOM 85 CG ASN A 6 -8.486 2.135 -4.815 1.00 0.00 C ATOM 86 OD1 ASN A 6 -8.467 2.399 -5.999 1.00 0.00 O ATOM 87 ND2 ASN A 6 -7.364 1.939 -4.175 1.00 0.00 N ATOM 0 H ASN A 6 -11.895 0.819 -3.856 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.097 0.019 -3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.648 2.040 -4.770 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.947 2.888 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.475 2.008 -4.671 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.377 1.717 -3.180 1.00 0.00 H new ATOM 94 N SER A 7 -10.549 1.200 -0.942 1.00 0.00 N ATOM 95 CA SER A 7 -10.314 1.478 0.514 1.00 0.00 C ATOM 96 C SER A 7 -9.383 0.416 1.120 1.00 0.00 C ATOM 97 O SER A 7 -8.563 0.710 1.971 1.00 0.00 O ATOM 98 CB SER A 7 -11.701 1.405 1.160 1.00 0.00 C ATOM 99 OG SER A 7 -12.368 0.228 0.719 1.00 0.00 O ATOM 0 H SER A 7 -11.530 1.161 -1.218 1.00 0.00 H new ATOM 0 HA SER A 7 -9.837 2.445 0.675 1.00 0.00 H new ATOM 0 HB2 SER A 7 -11.608 1.398 2.246 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.284 2.287 0.895 1.00 0.00 H new ATOM 0 HG SER A 7 -13.255 0.180 1.133 1.00 0.00 H new ATOM 105 N TYR A 8 -9.501 -0.812 0.676 1.00 0.00 N ATOM 106 CA TYR A 8 -8.624 -1.901 1.202 1.00 0.00 C ATOM 107 C TYR A 8 -7.469 -2.163 0.219 1.00 0.00 C ATOM 108 O TYR A 8 -6.374 -2.521 0.617 1.00 0.00 O ATOM 109 CB TYR A 8 -9.549 -3.124 1.315 1.00 0.00 C ATOM 110 CG TYR A 8 -8.745 -4.402 1.236 1.00 0.00 C ATOM 111 CD1 TYR A 8 -7.963 -4.810 2.324 1.00 0.00 C ATOM 112 CD2 TYR A 8 -8.780 -5.177 0.071 1.00 0.00 C ATOM 113 CE1 TYR A 8 -7.219 -5.991 2.246 1.00 0.00 C ATOM 114 CE2 TYR A 8 -8.036 -6.359 -0.006 1.00 0.00 C ATOM 115 CZ TYR A 8 -7.254 -6.765 1.081 1.00 0.00 C ATOM 116 OH TYR A 8 -6.519 -7.930 1.005 1.00 0.00 O ATOM 0 H TYR A 8 -10.172 -1.107 -0.033 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.166 -1.654 2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -10.096 -3.089 2.257 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -10.290 -3.103 0.516 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -7.935 -4.212 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.382 -4.862 -0.769 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.617 -6.306 3.085 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.065 -6.958 -0.904 1.00 0.00 H new ATOM 0 HH TYR A 8 -6.656 -8.347 0.129 1.00 0.00 H new ATOM 126 N LEU A 9 -7.709 -1.988 -1.060 1.00 0.00 N ATOM 127 CA LEU A 9 -6.633 -2.226 -2.074 1.00 0.00 C ATOM 128 C LEU A 9 -5.538 -1.156 -1.966 1.00 0.00 C ATOM 129 O LEU A 9 -4.376 -1.442 -2.159 1.00 0.00 O ATOM 130 CB LEU A 9 -7.333 -2.140 -3.438 1.00 0.00 C ATOM 131 CG LEU A 9 -7.471 -3.541 -4.047 1.00 0.00 C ATOM 132 CD1 LEU A 9 -6.083 -4.158 -4.253 1.00 0.00 C ATOM 133 CD2 LEU A 9 -8.291 -4.432 -3.109 1.00 0.00 C ATOM 0 H LEU A 9 -8.605 -1.690 -1.445 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.146 -3.190 -1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.317 -1.686 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.762 -1.498 -4.109 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.977 -3.463 -5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.188 -5.153 -4.686 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.501 -3.529 -4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.572 -4.232 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.388 -5.427 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.788 -4.505 -2.145 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.282 -3.999 -2.970 1.00 0.00 H new ATOM 145 N TRP A 10 -5.902 0.069 -1.664 1.00 0.00 N ATOM 146 CA TRP A 10 -4.881 1.159 -1.544 1.00 0.00 C ATOM 147 C TRP A 10 -3.827 0.792 -0.487 1.00 0.00 C ATOM 148 O TRP A 10 -2.637 0.893 -0.727 1.00 0.00 O ATOM 149 CB TRP A 10 -5.676 2.404 -1.120 1.00 0.00 C ATOM 150 CG TRP A 10 -4.757 3.427 -0.530 1.00 0.00 C ATOM 151 CD1 TRP A 10 -3.865 4.167 -1.226 1.00 0.00 C ATOM 152 CD2 TRP A 10 -4.623 3.828 0.864 1.00 0.00 C ATOM 153 NE1 TRP A 10 -3.193 4.999 -0.349 1.00 0.00 N ATOM 154 CE2 TRP A 10 -3.625 4.825 0.951 1.00 0.00 C ATOM 155 CE3 TRP A 10 -5.266 3.426 2.048 1.00 0.00 C ATOM 156 CZ2 TRP A 10 -3.275 5.405 2.172 1.00 0.00 C ATOM 157 CZ3 TRP A 10 -4.918 4.007 3.277 1.00 0.00 C ATOM 158 CH2 TRP A 10 -3.924 4.994 3.339 1.00 0.00 C ATOM 0 H TRP A 10 -6.865 0.361 -1.495 1.00 0.00 H new ATOM 0 HA TRP A 10 -4.340 1.324 -2.476 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -6.195 2.824 -1.982 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -6.439 2.127 -0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.704 4.117 -2.293 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.468 5.660 -0.628 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.032 2.666 2.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.509 6.165 2.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.419 3.692 4.181 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.660 5.436 4.288 1.00 0.00 H new ATOM 169 N GLN A 11 -4.257 0.365 0.675 1.00 0.00 N ATOM 170 CA GLN A 11 -3.284 -0.012 1.749 1.00 0.00 C ATOM 171 C GLN A 11 -2.351 -1.123 1.247 1.00 0.00 C ATOM 172 O GLN A 11 -1.147 -1.034 1.386 1.00 0.00 O ATOM 173 CB GLN A 11 -4.145 -0.509 2.917 1.00 0.00 C ATOM 174 CG GLN A 11 -3.456 -0.175 4.243 1.00 0.00 C ATOM 175 CD GLN A 11 -4.345 0.764 5.064 1.00 0.00 C ATOM 176 OE1 GLN A 11 -5.464 0.425 5.396 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.893 1.940 5.407 1.00 0.00 N ATOM 0 H GLN A 11 -5.240 0.261 0.927 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.650 0.824 2.046 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.130 -0.043 2.880 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.298 -1.585 2.836 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.261 -1.089 4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.491 0.295 4.054 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.954 2.226 5.129 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.479 2.572 5.953 1.00 0.00 H new ATOM 186 N ARG A 12 -2.897 -2.156 0.651 1.00 0.00 N ATOM 187 CA ARG A 12 -2.038 -3.264 0.124 1.00 0.00 C ATOM 188 C ARG A 12 -1.183 -2.756 -1.047 1.00 0.00 C ATOM 189 O ARG A 12 -0.034 -3.131 -1.191 1.00 0.00 O ATOM 190 CB ARG A 12 -3.015 -4.345 -0.350 1.00 0.00 C ATOM 191 CG ARG A 12 -2.985 -5.527 0.623 1.00 0.00 C ATOM 192 CD ARG A 12 -3.814 -5.194 1.869 1.00 0.00 C ATOM 193 NE ARG A 12 -2.819 -4.802 2.912 1.00 0.00 N ATOM 194 CZ ARG A 12 -2.171 -5.722 3.582 1.00 0.00 C ATOM 195 NH1 ARG A 12 -2.813 -6.487 4.426 1.00 0.00 N ATOM 196 NH2 ARG A 12 -0.883 -5.871 3.408 1.00 0.00 N ATOM 0 H ARG A 12 -3.899 -2.280 0.507 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.351 -3.647 0.879 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.024 -3.936 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.746 -4.679 -1.352 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.382 -6.419 0.138 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.957 -5.750 0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.515 -4.383 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.403 -6.053 2.191 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.644 -3.815 3.103 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.817 -6.367 4.562 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.310 -7.204 4.949 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.384 -5.271 2.751 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.377 -6.587 3.929 1.00 0.00 H new ATOM 210 N TRP A 13 -1.737 -1.898 -1.875 1.00 0.00 N ATOM 211 CA TRP A 13 -0.968 -1.345 -3.037 1.00 0.00 C ATOM 212 C TRP A 13 0.287 -0.626 -2.539 1.00 0.00 C ATOM 213 O TRP A 13 1.399 -0.942 -2.925 1.00 0.00 O ATOM 214 CB TRP A 13 -1.910 -0.328 -3.696 1.00 0.00 C ATOM 215 CG TRP A 13 -2.041 -0.600 -5.160 1.00 0.00 C ATOM 216 CD1 TRP A 13 -3.152 -0.348 -5.886 1.00 0.00 C ATOM 217 CD2 TRP A 13 -1.061 -1.151 -6.088 1.00 0.00 C ATOM 218 NE1 TRP A 13 -2.924 -0.720 -7.199 1.00 0.00 N ATOM 219 CE2 TRP A 13 -1.649 -1.220 -7.374 1.00 0.00 C ATOM 220 CE3 TRP A 13 0.264 -1.597 -5.942 1.00 0.00 C ATOM 221 CZ2 TRP A 13 -0.947 -1.714 -8.474 1.00 0.00 C ATOM 222 CZ3 TRP A 13 0.974 -2.093 -7.047 1.00 0.00 C ATOM 223 CH2 TRP A 13 0.369 -2.152 -8.310 1.00 0.00 C ATOM 0 H TRP A 13 -2.695 -1.556 -1.794 1.00 0.00 H new ATOM 0 HA TRP A 13 -0.654 -2.129 -3.726 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.891 -0.374 -3.223 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.529 0.681 -3.541 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.069 0.075 -5.504 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.613 -0.635 -7.946 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.739 -1.558 -4.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.418 -1.757 -9.445 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 1.992 -2.431 -6.923 1.00 0.00 H new ATOM 0 HH2 TRP A 13 0.920 -2.536 -9.156 1.00 0.00 H new ATOM 234 N GLU A 14 0.104 0.347 -1.689 1.00 0.00 N ATOM 235 CA GLU A 14 1.260 1.121 -1.152 1.00 0.00 C ATOM 236 C GLU A 14 2.078 0.272 -0.173 1.00 0.00 C ATOM 237 O GLU A 14 3.274 0.443 -0.055 1.00 0.00 O ATOM 238 CB GLU A 14 0.628 2.319 -0.448 1.00 0.00 C ATOM 239 CG GLU A 14 -0.222 3.105 -1.458 1.00 0.00 C ATOM 240 CD GLU A 14 -0.137 4.615 -1.185 1.00 0.00 C ATOM 241 OE1 GLU A 14 0.416 5.000 -0.163 1.00 0.00 O ATOM 242 OE2 GLU A 14 -0.631 5.365 -2.009 1.00 0.00 O ATOM 0 H GLU A 14 -0.808 0.642 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 14 1.954 1.426 -1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.009 1.983 0.383 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.403 2.961 -0.029 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.121 2.894 -2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.260 2.778 -1.399 1.00 0.00 H new ATOM 249 N ASN A 15 1.447 -0.649 0.523 1.00 0.00 N ATOM 250 CA ASN A 15 2.202 -1.516 1.483 1.00 0.00 C ATOM 251 C ASN A 15 3.382 -2.174 0.760 1.00 0.00 C ATOM 252 O ASN A 15 4.504 -2.125 1.223 1.00 0.00 O ATOM 253 CB ASN A 15 1.191 -2.569 1.962 1.00 0.00 C ATOM 254 CG ASN A 15 1.920 -3.777 2.564 1.00 0.00 C ATOM 255 OD1 ASN A 15 1.544 -4.905 2.320 1.00 0.00 O ATOM 256 ND2 ASN A 15 2.951 -3.590 3.346 1.00 0.00 N ATOM 0 H ASN A 15 0.446 -0.835 0.467 1.00 0.00 H new ATOM 0 HA ASN A 15 2.613 -0.955 2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.525 -2.131 2.705 1.00 0.00 H new ATOM 0 HB3 ASN A 15 0.569 -2.891 1.127 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.437 -4.391 3.749 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.269 -2.643 3.553 1.00 0.00 H new ATOM 263 N TRP A 16 3.137 -2.766 -0.385 1.00 0.00 N ATOM 264 CA TRP A 16 4.247 -3.403 -1.152 1.00 0.00 C ATOM 265 C TRP A 16 5.179 -2.310 -1.693 1.00 0.00 C ATOM 266 O TRP A 16 6.387 -2.426 -1.626 1.00 0.00 O ATOM 267 CB TRP A 16 3.564 -4.162 -2.304 1.00 0.00 C ATOM 268 CG TRP A 16 4.523 -4.321 -3.445 1.00 0.00 C ATOM 269 CD1 TRP A 16 5.455 -5.295 -3.551 1.00 0.00 C ATOM 270 CD2 TRP A 16 4.667 -3.487 -4.634 1.00 0.00 C ATOM 271 NE1 TRP A 16 6.160 -5.114 -4.726 1.00 0.00 N ATOM 272 CE2 TRP A 16 5.711 -4.014 -5.429 1.00 0.00 C ATOM 273 CE3 TRP A 16 3.998 -2.338 -5.094 1.00 0.00 C ATOM 274 CZ2 TRP A 16 6.081 -3.422 -6.636 1.00 0.00 C ATOM 275 CZ3 TRP A 16 4.367 -1.740 -6.310 1.00 0.00 C ATOM 276 CH2 TRP A 16 5.407 -2.281 -7.080 1.00 0.00 C ATOM 0 H TRP A 16 2.216 -2.834 -0.819 1.00 0.00 H new ATOM 0 HA TRP A 16 4.851 -4.075 -0.542 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.229 -5.140 -1.959 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.678 -3.620 -2.634 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.621 -6.086 -2.834 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.920 -5.720 -5.036 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.196 -1.913 -4.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.883 -3.843 -7.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.847 -0.858 -6.654 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.686 -1.817 -8.014 1.00 0.00 H new ATOM 287 N PHE A 17 4.615 -1.250 -2.226 1.00 0.00 N ATOM 288 CA PHE A 17 5.450 -0.139 -2.776 1.00 0.00 C ATOM 289 C PHE A 17 6.377 0.412 -1.688 1.00 0.00 C ATOM 290 O PHE A 17 7.580 0.436 -1.847 1.00 0.00 O ATOM 291 CB PHE A 17 4.447 0.930 -3.228 1.00 0.00 C ATOM 292 CG PHE A 17 5.192 2.135 -3.751 1.00 0.00 C ATOM 293 CD1 PHE A 17 5.812 2.083 -5.006 1.00 0.00 C ATOM 294 CD2 PHE A 17 5.266 3.302 -2.981 1.00 0.00 C ATOM 295 CE1 PHE A 17 6.505 3.198 -5.490 1.00 0.00 C ATOM 296 CE2 PHE A 17 5.958 4.416 -3.465 1.00 0.00 C ATOM 297 CZ PHE A 17 6.578 4.366 -4.720 1.00 0.00 C ATOM 0 H PHE A 17 3.608 -1.109 -2.303 1.00 0.00 H new ATOM 0 HA PHE A 17 6.087 -0.467 -3.597 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.796 0.527 -4.004 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.808 1.219 -2.394 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.755 1.183 -5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.788 3.342 -2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.984 3.158 -6.457 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.015 5.316 -2.871 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.112 5.227 -5.094 1.00 0.00 H new ATOM 307 N TRP A 18 5.825 0.842 -0.581 1.00 0.00 N ATOM 308 CA TRP A 18 6.674 1.384 0.526 1.00 0.00 C ATOM 309 C TRP A 18 7.640 0.302 1.026 1.00 0.00 C ATOM 310 O TRP A 18 8.760 0.592 1.398 1.00 0.00 O ATOM 311 CB TRP A 18 5.693 1.786 1.633 1.00 0.00 C ATOM 312 CG TRP A 18 4.896 2.979 1.200 1.00 0.00 C ATOM 313 CD1 TRP A 18 3.550 3.081 1.283 1.00 0.00 C ATOM 314 CD2 TRP A 18 5.365 4.235 0.622 1.00 0.00 C ATOM 315 NE1 TRP A 18 3.162 4.314 0.790 1.00 0.00 N ATOM 316 CE2 TRP A 18 4.244 5.062 0.373 1.00 0.00 C ATOM 317 CE3 TRP A 18 6.640 4.733 0.294 1.00 0.00 C ATOM 318 CZ2 TRP A 18 4.381 6.334 -0.183 1.00 0.00 C ATOM 319 CZ3 TRP A 18 6.782 6.013 -0.265 1.00 0.00 C ATOM 320 CH2 TRP A 18 5.654 6.811 -0.503 1.00 0.00 C ATOM 0 H TRP A 18 4.822 0.841 -0.395 1.00 0.00 H new ATOM 0 HA TRP A 18 7.281 2.230 0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.026 0.954 1.859 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.238 2.015 2.549 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.886 2.323 1.671 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.194 4.632 0.741 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.515 4.126 0.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.509 6.945 -0.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.765 6.385 -0.513 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.770 7.795 -0.934 1.00 0.00 H new ATOM 331 N ASN A 19 7.216 -0.941 1.030 1.00 0.00 N ATOM 332 CA ASN A 19 8.112 -2.045 1.498 1.00 0.00 C ATOM 333 C ASN A 19 9.376 -2.129 0.625 1.00 0.00 C ATOM 334 O ASN A 19 10.467 -2.312 1.129 1.00 0.00 O ATOM 335 CB ASN A 19 7.280 -3.324 1.361 1.00 0.00 C ATOM 336 CG ASN A 19 8.081 -4.520 1.882 1.00 0.00 C ATOM 337 OD1 ASN A 19 8.825 -5.135 1.144 1.00 0.00 O ATOM 338 ND2 ASN A 19 7.962 -4.879 3.130 1.00 0.00 N ATOM 0 H ASN A 19 6.288 -1.237 0.729 1.00 0.00 H new ATOM 0 HA ASN A 19 8.450 -1.885 2.522 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.350 -3.226 1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.009 -3.483 0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.493 -5.674 3.485 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.338 -4.364 3.751 1.00 0.00 H new ATOM 345 N VAL A 20 9.237 -2.003 -0.674 1.00 0.00 N ATOM 346 CA VAL A 20 10.439 -2.083 -1.571 1.00 0.00 C ATOM 347 C VAL A 20 11.001 -0.682 -1.882 1.00 0.00 C ATOM 348 O VAL A 20 12.073 -0.558 -2.443 1.00 0.00 O ATOM 349 CB VAL A 20 9.957 -2.775 -2.860 1.00 0.00 C ATOM 350 CG1 VAL A 20 9.388 -4.158 -2.527 1.00 0.00 C ATOM 351 CG2 VAL A 20 8.872 -1.932 -3.544 1.00 0.00 C ATOM 0 H VAL A 20 8.349 -1.849 -1.152 1.00 0.00 H new ATOM 0 HA VAL A 20 11.248 -2.637 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 20 10.806 -2.881 -3.535 1.00 0.00 H new ATOM 0 HG11 VAL A 20 9.049 -4.642 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.162 -4.767 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.548 -4.050 -1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.541 -2.433 -4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.026 -1.810 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.278 -0.952 -3.797 1.00 0.00 H new ATOM 361 N THR A 21 10.294 0.368 -1.530 1.00 0.00 N ATOM 362 CA THR A 21 10.802 1.748 -1.814 1.00 0.00 C ATOM 363 C THR A 21 11.520 2.320 -0.585 1.00 0.00 C ATOM 364 O THR A 21 12.526 2.992 -0.704 1.00 0.00 O ATOM 365 CB THR A 21 9.555 2.578 -2.153 1.00 0.00 C ATOM 366 OG1 THR A 21 8.980 2.096 -3.361 1.00 0.00 O ATOM 367 CG2 THR A 21 9.938 4.050 -2.329 1.00 0.00 C ATOM 0 H THR A 21 9.390 0.328 -1.060 1.00 0.00 H new ATOM 0 HA THR A 21 11.525 1.757 -2.629 1.00 0.00 H new ATOM 0 HB THR A 21 8.835 2.488 -1.339 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.385 1.343 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.048 4.631 -2.569 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.378 4.425 -1.405 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.662 4.143 -3.139 1.00 0.00 H new ATOM 375 N LEU A 22 11.009 2.058 0.590 1.00 0.00 N ATOM 376 CA LEU A 22 11.659 2.588 1.832 1.00 0.00 C ATOM 377 C LEU A 22 12.802 1.672 2.291 1.00 0.00 C ATOM 378 O LEU A 22 13.638 2.072 3.079 1.00 0.00 O ATOM 379 CB LEU A 22 10.549 2.632 2.886 1.00 0.00 C ATOM 380 CG LEU A 22 9.440 3.590 2.436 1.00 0.00 C ATOM 381 CD1 LEU A 22 8.184 3.348 3.274 1.00 0.00 C ATOM 382 CD2 LEU A 22 9.904 5.038 2.624 1.00 0.00 C ATOM 0 H LEU A 22 10.170 1.500 0.746 1.00 0.00 H new ATOM 0 HA LEU A 22 12.100 3.570 1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.140 1.633 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.957 2.958 3.843 1.00 0.00 H new ATOM 0 HG LEU A 22 9.216 3.413 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.396 4.029 2.954 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.850 2.319 3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.409 3.523 4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.114 5.718 2.304 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.130 5.214 3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.799 5.214 2.027 1.00 0.00 H new ATOM 394 N ARG A 23 12.849 0.455 1.808 1.00 0.00 N ATOM 395 CA ARG A 23 13.949 -0.477 2.220 1.00 0.00 C ATOM 396 C ARG A 23 15.314 0.047 1.736 1.00 0.00 C ATOM 397 O ARG A 23 16.225 0.193 2.530 1.00 0.00 O ATOM 398 CB ARG A 23 13.617 -1.825 1.565 1.00 0.00 C ATOM 399 CG ARG A 23 13.543 -2.916 2.638 1.00 0.00 C ATOM 400 CD ARG A 23 14.811 -3.775 2.587 1.00 0.00 C ATOM 401 NE ARG A 23 14.756 -4.623 3.813 1.00 0.00 N ATOM 402 CZ ARG A 23 15.845 -4.850 4.502 1.00 0.00 C ATOM 403 NH1 ARG A 23 16.292 -3.945 5.332 1.00 0.00 N ATOM 404 NH2 ARG A 23 16.483 -5.982 4.357 1.00 0.00 N ATOM 0 H ARG A 23 12.176 0.066 1.148 1.00 0.00 H new ATOM 0 HA ARG A 23 14.017 -0.566 3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.667 -1.758 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.378 -2.079 0.827 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.438 -2.464 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.663 -3.539 2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.837 -4.387 1.685 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.707 -3.155 2.577 1.00 0.00 H new ATOM 0 HE ARG A 23 13.869 -5.026 4.114 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.792 -3.063 5.442 1.00 0.00 H new ATOM 0 HH12 ARG A 23 17.141 -4.121 5.870 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.132 -6.686 3.708 1.00 0.00 H new ATOM 0 HH22 ARG A 23 17.332 -6.161 4.893 1.00 0.00 H new ATOM 418 N PRO A 24 15.419 0.322 0.450 1.00 0.00 N ATOM 419 CA PRO A 24 16.696 0.838 -0.109 1.00 0.00 C ATOM 420 C PRO A 24 16.934 2.288 0.337 1.00 0.00 C ATOM 421 O PRO A 24 16.013 2.996 0.705 1.00 0.00 O ATOM 422 CB PRO A 24 16.491 0.758 -1.620 1.00 0.00 C ATOM 423 CG PRO A 24 15.010 0.809 -1.810 1.00 0.00 C ATOM 424 CD PRO A 24 14.388 0.185 -0.589 1.00 0.00 C ATOM 0 HA PRO A 24 17.566 0.273 0.226 1.00 0.00 H new ATOM 0 HB2 PRO A 24 16.984 1.586 -2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 24 16.910 -0.162 -2.027 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.672 1.838 -1.932 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.718 0.269 -2.711 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.467 0.695 -0.306 1.00 0.00 H new ATOM 0 HD3 PRO A 24 14.133 -0.861 -0.762 1.00 0.00 H new ATOM 432 N GLU A 25 18.163 2.726 0.304 1.00 0.00 N ATOM 433 CA GLU A 25 18.478 4.128 0.724 1.00 0.00 C ATOM 434 C GLU A 25 18.456 5.070 -0.487 1.00 0.00 C ATOM 435 O GLU A 25 17.993 6.193 -0.398 1.00 0.00 O ATOM 436 CB GLU A 25 19.885 4.058 1.325 1.00 0.00 C ATOM 437 CG GLU A 25 19.807 3.501 2.749 1.00 0.00 C ATOM 438 CD GLU A 25 21.072 3.883 3.518 1.00 0.00 C ATOM 439 OE1 GLU A 25 21.194 5.043 3.879 1.00 0.00 O ATOM 440 OE2 GLU A 25 21.897 3.012 3.734 1.00 0.00 O ATOM 0 H GLU A 25 18.967 2.174 0.004 1.00 0.00 H new ATOM 0 HA GLU A 25 17.749 4.515 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.523 3.424 0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.337 5.050 1.336 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.927 3.896 3.257 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.700 2.417 2.721 1.00 0.00 H new ATOM 447 N ARG A 26 18.954 4.623 -1.616 1.00 0.00 N ATOM 448 CA ARG A 26 18.964 5.490 -2.836 1.00 0.00 C ATOM 449 C ARG A 26 18.525 4.684 -4.067 1.00 0.00 C ATOM 450 O ARG A 26 18.915 3.531 -4.172 1.00 0.00 O ATOM 451 CB ARG A 26 20.418 5.955 -2.989 1.00 0.00 C ATOM 452 CG ARG A 26 20.766 6.957 -1.882 1.00 0.00 C ATOM 453 CD ARG A 26 20.124 8.314 -2.190 1.00 0.00 C ATOM 454 NE ARG A 26 19.531 8.764 -0.897 1.00 0.00 N ATOM 455 CZ ARG A 26 20.164 9.629 -0.149 1.00 0.00 C ATOM 456 NH1 ARG A 26 20.076 10.906 -0.411 1.00 0.00 N ATOM 457 NH2 ARG A 26 20.885 9.212 0.858 1.00 0.00 N ATOM 458 OXT ARG A 26 17.807 5.237 -4.884 1.00 0.00 O ATOM 0 H ARG A 26 19.354 3.694 -1.744 1.00 0.00 H new ATOM 0 HA ARG A 26 18.276 6.331 -2.745 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.090 5.098 -2.940 1.00 0.00 H new ATOM 0 HB3 ARG A 26 20.560 6.416 -3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 26 20.412 6.587 -0.920 1.00 0.00 H new ATOM 0 HG3 ARG A 26 21.848 7.065 -1.804 1.00 0.00 H new ATOM 0 HD2 ARG A 26 20.864 9.027 -2.554 1.00 0.00 H new ATOM 0 HD3 ARG A 26 19.361 8.223 -2.963 1.00 0.00 H new ATOM 0 HE ARG A 26 18.629 8.395 -0.596 1.00 0.00 H new ATOM 0 HH11 ARG A 26 19.514 11.227 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 26 20.570 11.582 0.172 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.953 8.214 1.058 1.00 0.00 H new ATOM 0 HH22 ARG A 26 21.380 9.884 1.444 1.00 0.00 H new TER 472 ARG A 26