USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 293 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00268 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.475 USER MOD Single : A 13 THR OG1 : rot 105:sc= 1.27 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 1.35 (180deg=1.23) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.25 X(o=-0.25,f=-0.25) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.163 -4.817 -8.353 1.00 0.00 N ATOM 2 CA GLY A 1 9.776 -5.859 -7.507 1.00 0.00 C ATOM 3 C GLY A 1 9.937 -5.374 -6.071 1.00 0.00 C ATOM 4 O GLY A 1 10.738 -4.473 -5.801 1.00 0.00 O ATOM 0 H1 GLY A 1 9.065 -5.173 -9.325 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.225 -4.572 -7.977 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.767 -3.970 -8.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.157 -6.756 -7.524 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.749 -6.135 -7.912 1.00 0.00 H new ATOM 10 N SER A 2 9.181 -5.962 -5.138 1.00 0.00 N ATOM 11 CA SER A 2 9.243 -5.648 -3.712 1.00 0.00 C ATOM 12 C SER A 2 10.641 -5.927 -3.135 1.00 0.00 C ATOM 13 O SER A 2 11.381 -6.778 -3.643 1.00 0.00 O ATOM 14 CB SER A 2 8.178 -6.471 -2.973 1.00 0.00 C ATOM 15 OG SER A 2 6.913 -6.362 -3.616 1.00 0.00 O ATOM 0 H SER A 2 8.496 -6.684 -5.361 1.00 0.00 H new ATOM 0 HA SER A 2 9.046 -4.585 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.482 -7.517 -2.936 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.097 -6.126 -1.942 1.00 0.00 H new ATOM 0 HG SER A 2 6.251 -6.896 -3.129 1.00 0.00 H new ATOM 21 N GLY A 3 10.990 -5.236 -2.050 1.00 0.00 N ATOM 22 CA GLY A 3 12.259 -5.374 -1.349 1.00 0.00 C ATOM 23 C GLY A 3 12.292 -4.423 -0.157 1.00 0.00 C ATOM 24 O GLY A 3 11.316 -3.709 0.101 1.00 0.00 O ATOM 0 H GLY A 3 10.375 -4.543 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 3 12.389 -6.402 -1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 3 13.085 -5.154 -2.025 1.00 0.00 H new ATOM 28 N GLN A 4 13.403 -4.412 0.584 1.00 0.00 N ATOM 29 CA GLN A 4 13.582 -3.490 1.700 1.00 0.00 C ATOM 30 C GLN A 4 13.593 -2.055 1.168 1.00 0.00 C ATOM 31 O GLN A 4 12.779 -1.241 1.606 1.00 0.00 O ATOM 32 CB GLN A 4 14.867 -3.845 2.471 1.00 0.00 C ATOM 33 CG GLN A 4 15.097 -2.972 3.718 1.00 0.00 C ATOM 34 CD GLN A 4 16.308 -3.460 4.521 1.00 0.00 C ATOM 35 OE1 GLN A 4 17.430 -3.516 4.021 1.00 0.00 O ATOM 36 NE2 GLN A 4 16.115 -3.849 5.772 1.00 0.00 N ATOM 0 H GLN A 4 14.194 -5.036 0.427 1.00 0.00 H new ATOM 0 HA GLN A 4 12.755 -3.576 2.404 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.822 -4.891 2.773 1.00 0.00 H new ATOM 0 HB3 GLN A 4 15.722 -3.742 1.803 1.00 0.00 H new ATOM 0 HG2 GLN A 4 15.251 -1.936 3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 4 14.208 -2.992 4.348 1.00 0.00 H new ATOM 0 HE21 GLN A 4 15.183 -3.801 6.183 1.00 0.00 H new ATOM 0 HE22 GLN A 4 16.899 -4.197 6.325 1.00 0.00 H new ATOM 45 N VAL A 5 14.481 -1.748 0.215 1.00 0.00 N ATOM 46 CA VAL A 5 14.648 -0.388 -0.291 1.00 0.00 C ATOM 47 C VAL A 5 13.355 0.060 -0.981 1.00 0.00 C ATOM 48 O VAL A 5 12.716 -0.697 -1.718 1.00 0.00 O ATOM 49 CB VAL A 5 15.899 -0.246 -1.186 1.00 0.00 C ATOM 50 CG1 VAL A 5 16.223 1.238 -1.430 1.00 0.00 C ATOM 51 CG2 VAL A 5 17.140 -0.895 -0.547 1.00 0.00 C ATOM 0 H VAL A 5 15.098 -2.433 -0.222 1.00 0.00 H new ATOM 0 HA VAL A 5 14.830 0.284 0.548 1.00 0.00 H new ATOM 0 HB VAL A 5 15.667 -0.752 -2.123 1.00 0.00 H new ATOM 0 HG11 VAL A 5 17.107 1.318 -2.062 1.00 0.00 H new ATOM 0 HG12 VAL A 5 15.379 1.718 -1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 5 16.413 1.730 -0.476 1.00 0.00 H new ATOM 0 HG21 VAL A 5 17.997 -0.772 -1.210 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.349 -0.416 0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 5 16.954 -1.957 -0.388 1.00 0.00 H new ATOM 61 N ARG A 6 12.977 1.305 -0.700 1.00 0.00 N ATOM 62 CA ARG A 6 11.744 1.967 -1.099 1.00 0.00 C ATOM 63 C ARG A 6 11.995 3.471 -0.993 1.00 0.00 C ATOM 64 O ARG A 6 13.069 3.875 -0.537 1.00 0.00 O ATOM 65 CB ARG A 6 10.587 1.485 -0.198 1.00 0.00 C ATOM 66 CG ARG A 6 10.799 1.730 1.313 1.00 0.00 C ATOM 67 CD ARG A 6 9.806 0.930 2.165 1.00 0.00 C ATOM 68 NE ARG A 6 10.032 -0.522 2.030 1.00 0.00 N ATOM 69 CZ ARG A 6 9.153 -1.489 2.314 1.00 0.00 C ATOM 70 NH1 ARG A 6 8.005 -1.203 2.924 1.00 0.00 N ATOM 71 NH2 ARG A 6 9.427 -2.744 1.979 1.00 0.00 N ATOM 0 H ARG A 6 13.572 1.921 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 6 11.455 1.728 -2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.670 1.986 -0.508 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.438 0.418 -0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.817 1.454 1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.688 2.793 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.905 1.220 3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.787 1.171 1.862 1.00 0.00 H new ATOM 0 HE ARG A 6 10.946 -0.816 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.789 -0.239 3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.341 -1.948 3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.304 -2.966 1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.761 -3.486 2.193 1.00 0.00 H new ATOM 85 N THR A 7 11.013 4.276 -1.379 1.00 0.00 N ATOM 86 CA THR A 7 11.098 5.730 -1.421 1.00 0.00 C ATOM 87 C THR A 7 9.762 6.282 -0.922 1.00 0.00 C ATOM 88 O THR A 7 8.730 5.604 -0.979 1.00 0.00 O ATOM 89 CB THR A 7 11.434 6.177 -2.861 1.00 0.00 C ATOM 90 OG1 THR A 7 12.449 5.363 -3.430 1.00 0.00 O ATOM 91 CG2 THR A 7 11.924 7.627 -2.937 1.00 0.00 C ATOM 0 H THR A 7 10.105 3.923 -1.681 1.00 0.00 H new ATOM 0 HA THR A 7 11.891 6.116 -0.780 1.00 0.00 H new ATOM 0 HB THR A 7 10.499 6.081 -3.413 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.640 5.668 -4.342 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.144 7.883 -3.973 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.150 8.293 -2.555 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.827 7.738 -2.336 1.00 0.00 H new ATOM 99 N ILE A 8 9.798 7.513 -0.415 1.00 0.00 N ATOM 100 CA ILE A 8 8.677 8.181 0.252 1.00 0.00 C ATOM 101 C ILE A 8 8.348 9.478 -0.510 1.00 0.00 C ATOM 102 O ILE A 8 9.155 9.935 -1.323 1.00 0.00 O ATOM 103 CB ILE A 8 8.997 8.393 1.763 1.00 0.00 C ATOM 104 CG1 ILE A 8 9.789 9.684 2.032 1.00 0.00 C ATOM 105 CG2 ILE A 8 9.749 7.184 2.361 1.00 0.00 C ATOM 106 CD1 ILE A 8 9.943 9.971 3.526 1.00 0.00 C ATOM 0 H ILE A 8 10.635 8.094 -0.458 1.00 0.00 H new ATOM 0 HA ILE A 8 7.780 7.562 0.229 1.00 0.00 H new ATOM 0 HB ILE A 8 8.030 8.490 2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 8 10.776 9.604 1.576 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.284 10.523 1.553 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.955 7.369 3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.135 6.289 2.262 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.689 7.040 1.828 1.00 0.00 H new ATOM 0 HD11 ILE A 8 10.509 10.892 3.663 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.958 10.080 3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.472 9.146 4.002 1.00 0.00 H new ATOM 118 N TRP A 9 7.199 10.098 -0.218 1.00 0.00 N ATOM 119 CA TRP A 9 6.817 11.404 -0.765 1.00 0.00 C ATOM 120 C TRP A 9 5.983 12.168 0.276 1.00 0.00 C ATOM 121 O TRP A 9 4.918 12.711 -0.022 1.00 0.00 O ATOM 122 CB TRP A 9 6.139 11.234 -2.143 1.00 0.00 C ATOM 123 CG TRP A 9 6.627 12.164 -3.221 1.00 0.00 C ATOM 124 CD1 TRP A 9 7.401 11.784 -4.262 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.426 13.608 -3.394 1.00 0.00 C ATOM 126 NE1 TRP A 9 7.666 12.862 -5.077 1.00 0.00 N ATOM 127 CE2 TRP A 9 7.094 14.017 -4.590 1.00 0.00 C ATOM 128 CE3 TRP A 9 5.756 14.622 -2.672 1.00 0.00 C ATOM 129 CZ2 TRP A 9 7.086 15.345 -5.046 1.00 0.00 C ATOM 130 CZ3 TRP A 9 5.760 15.962 -3.106 1.00 0.00 C ATOM 131 CH2 TRP A 9 6.417 16.324 -4.295 1.00 0.00 C ATOM 0 H TRP A 9 6.501 9.702 0.412 1.00 0.00 H new ATOM 0 HA TRP A 9 7.696 12.018 -0.958 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.287 10.207 -2.478 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.065 11.378 -2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.760 10.779 -4.430 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.217 12.812 -5.934 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.228 14.363 -1.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.589 15.610 -5.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.255 16.717 -2.521 1.00 0.00 H new ATOM 0 HH2 TRP A 9 6.407 17.351 -4.629 1.00 0.00 H new ATOM 142 N VAL A 10 6.411 12.132 1.541 1.00 0.00 N ATOM 143 CA VAL A 10 5.671 12.768 2.629 1.00 0.00 C ATOM 144 C VAL A 10 5.856 14.287 2.581 1.00 0.00 C ATOM 145 O VAL A 10 6.916 14.790 2.194 1.00 0.00 O ATOM 146 CB VAL A 10 6.058 12.163 3.993 1.00 0.00 C ATOM 147 CG1 VAL A 10 5.774 10.654 4.019 1.00 0.00 C ATOM 148 CG2 VAL A 10 7.516 12.418 4.393 1.00 0.00 C ATOM 0 H VAL A 10 7.270 11.667 1.835 1.00 0.00 H new ATOM 0 HA VAL A 10 4.608 12.569 2.497 1.00 0.00 H new ATOM 0 HB VAL A 10 5.436 12.675 4.727 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.055 10.248 4.991 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.712 10.481 3.846 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.354 10.161 3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.712 11.962 5.363 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.180 11.982 3.646 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.694 13.492 4.454 1.00 0.00 H new ATOM 158 N GLY A 11 4.839 15.010 3.053 1.00 0.00 N ATOM 159 CA GLY A 11 4.815 16.466 3.127 1.00 0.00 C ATOM 160 C GLY A 11 5.411 16.990 4.435 1.00 0.00 C ATOM 161 O GLY A 11 4.926 17.989 4.969 1.00 0.00 O ATOM 0 H GLY A 11 3.983 14.581 3.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.371 16.880 2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.787 16.816 3.033 1.00 0.00 H new ATOM 165 N GLY A 12 6.423 16.299 4.976 1.00 0.00 N ATOM 166 CA GLY A 12 7.166 16.742 6.149 1.00 0.00 C ATOM 167 C GLY A 12 6.288 16.881 7.395 1.00 0.00 C ATOM 168 O GLY A 12 6.462 17.833 8.157 1.00 0.00 O ATOM 0 H GLY A 12 6.748 15.407 4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.968 16.033 6.354 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.636 17.701 5.934 1.00 0.00 H new ATOM 172 N THR A 13 5.329 15.973 7.601 1.00 0.00 N ATOM 173 CA THR A 13 4.550 15.910 8.828 1.00 0.00 C ATOM 174 C THR A 13 5.533 15.602 9.967 1.00 0.00 C ATOM 175 O THR A 13 6.365 14.712 9.781 1.00 0.00 O ATOM 176 CB THR A 13 3.483 14.805 8.690 1.00 0.00 C ATOM 177 OG1 THR A 13 2.880 14.839 7.412 1.00 0.00 O ATOM 178 CG2 THR A 13 2.380 14.922 9.747 1.00 0.00 C ATOM 0 H THR A 13 5.075 15.262 6.915 1.00 0.00 H new ATOM 0 HA THR A 13 4.031 16.847 9.033 1.00 0.00 H new ATOM 0 HB THR A 13 4.008 13.861 8.834 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.222 14.098 6.869 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.654 14.121 9.606 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.819 14.843 10.741 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.881 15.886 9.647 1.00 0.00 H new ATOM 186 N PRO A 14 5.461 16.261 11.138 1.00 0.00 N ATOM 187 CA PRO A 14 6.342 15.966 12.268 1.00 0.00 C ATOM 188 C PRO A 14 6.389 14.479 12.645 1.00 0.00 C ATOM 189 O PRO A 14 7.432 13.982 13.069 1.00 0.00 O ATOM 190 CB PRO A 14 5.815 16.816 13.429 1.00 0.00 C ATOM 191 CG PRO A 14 5.175 18.009 12.726 1.00 0.00 C ATOM 192 CD PRO A 14 4.604 17.396 11.448 1.00 0.00 C ATOM 0 HA PRO A 14 7.373 16.205 12.008 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.091 16.269 14.032 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.618 17.126 14.098 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.396 18.466 13.336 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.906 18.787 12.507 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.571 17.079 11.594 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.603 18.120 10.633 1.00 0.00 H new ATOM 200 N GLU A 15 5.275 13.759 12.471 1.00 0.00 N ATOM 201 CA GLU A 15 5.190 12.346 12.813 1.00 0.00 C ATOM 202 C GLU A 15 5.961 11.509 11.790 1.00 0.00 C ATOM 203 O GLU A 15 6.658 10.565 12.154 1.00 0.00 O ATOM 204 CB GLU A 15 3.712 11.932 12.892 1.00 0.00 C ATOM 205 CG GLU A 15 3.541 10.487 13.380 1.00 0.00 C ATOM 206 CD GLU A 15 2.058 10.139 13.598 1.00 0.00 C ATOM 207 OE1 GLU A 15 1.384 9.692 12.642 1.00 0.00 O ATOM 208 OE2 GLU A 15 1.553 10.292 14.733 1.00 0.00 O ATOM 0 H GLU A 15 4.411 14.144 12.089 1.00 0.00 H new ATOM 0 HA GLU A 15 5.647 12.170 13.787 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.183 12.606 13.565 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.253 12.039 11.909 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.974 9.802 12.651 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.089 10.349 14.312 1.00 0.00 H new ATOM 215 N GLU A 16 5.881 11.870 10.509 1.00 0.00 N ATOM 216 CA GLU A 16 6.532 11.129 9.434 1.00 0.00 C ATOM 217 C GLU A 16 8.028 11.456 9.430 1.00 0.00 C ATOM 218 O GLU A 16 8.855 10.563 9.256 1.00 0.00 O ATOM 219 CB GLU A 16 5.846 11.452 8.095 1.00 0.00 C ATOM 220 CG GLU A 16 4.388 10.954 8.106 1.00 0.00 C ATOM 221 CD GLU A 16 3.613 11.292 6.822 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.484 12.492 6.491 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.069 10.363 6.181 1.00 0.00 O ATOM 0 H GLU A 16 5.361 12.687 10.189 1.00 0.00 H new ATOM 0 HA GLU A 16 6.434 10.055 9.591 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.869 12.527 7.917 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.392 10.982 7.277 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.383 9.874 8.250 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.870 11.392 8.959 1.00 0.00 H new ATOM 230 N LEU A 17 8.384 12.708 9.737 1.00 0.00 N ATOM 231 CA LEU A 17 9.757 13.138 9.987 1.00 0.00 C ATOM 232 C LEU A 17 10.378 12.374 11.157 1.00 0.00 C ATOM 233 O LEU A 17 11.598 12.240 11.193 1.00 0.00 O ATOM 234 CB LEU A 17 9.799 14.646 10.296 1.00 0.00 C ATOM 235 CG LEU A 17 9.693 15.553 9.057 1.00 0.00 C ATOM 236 CD1 LEU A 17 9.385 16.990 9.490 1.00 0.00 C ATOM 237 CD2 LEU A 17 10.997 15.560 8.250 1.00 0.00 C ATOM 0 H LEU A 17 7.706 13.466 9.820 1.00 0.00 H new ATOM 0 HA LEU A 17 10.332 12.928 9.085 1.00 0.00 H new ATOM 0 HB2 LEU A 17 8.984 14.887 10.978 1.00 0.00 H new ATOM 0 HB3 LEU A 17 10.729 14.872 10.818 1.00 0.00 H new ATOM 0 HG LEU A 17 8.892 15.159 8.431 1.00 0.00 H new ATOM 0 HD11 LEU A 17 9.311 17.628 8.609 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.441 17.012 10.034 1.00 0.00 H new ATOM 0 HD13 LEU A 17 10.184 17.355 10.136 1.00 0.00 H new ATOM 0 HD21 LEU A 17 10.885 16.211 7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 17 11.810 15.927 8.876 1.00 0.00 H new ATOM 0 HD23 LEU A 17 11.224 14.547 7.917 1.00 0.00 H new ATOM 249 N LYS A 18 9.580 11.877 12.111 1.00 0.00 N ATOM 250 CA LYS A 18 10.086 11.038 13.192 1.00 0.00 C ATOM 251 C LYS A 18 10.174 9.595 12.703 1.00 0.00 C ATOM 252 O LYS A 18 11.270 9.043 12.606 1.00 0.00 O ATOM 253 CB LYS A 18 9.191 11.199 14.436 1.00 0.00 C ATOM 254 CG LYS A 18 9.728 10.415 15.643 1.00 0.00 C ATOM 255 CD LYS A 18 8.851 10.648 16.881 1.00 0.00 C ATOM 256 CE LYS A 18 9.408 9.865 18.079 1.00 0.00 C ATOM 257 NZ LYS A 18 8.601 10.069 19.308 1.00 0.00 N ATOM 0 H LYS A 18 8.575 12.046 12.151 1.00 0.00 H new ATOM 0 HA LYS A 18 11.090 11.345 13.485 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.118 12.255 14.695 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.183 10.857 14.203 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.756 9.351 15.407 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.752 10.722 15.855 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.816 11.712 17.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.828 10.334 16.675 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.434 8.803 17.836 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.436 10.174 18.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.014 9.522 20.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.597 11.079 19.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.626 9.750 19.140 1.00 0.00 H new ATOM 271 N LYS A 19 9.033 8.983 12.371 1.00 0.00 N ATOM 272 CA LYS A 19 8.955 7.549 12.099 1.00 0.00 C ATOM 273 C LYS A 19 9.816 7.161 10.907 1.00 0.00 C ATOM 274 O LYS A 19 10.591 6.212 10.998 1.00 0.00 O ATOM 275 CB LYS A 19 7.498 7.126 11.852 1.00 0.00 C ATOM 276 CG LYS A 19 6.639 7.202 13.125 1.00 0.00 C ATOM 277 CD LYS A 19 5.185 6.809 12.820 1.00 0.00 C ATOM 278 CE LYS A 19 4.281 6.881 14.061 1.00 0.00 C ATOM 279 NZ LYS A 19 4.574 5.817 15.057 1.00 0.00 N ATOM 0 H LYS A 19 8.140 9.469 12.284 1.00 0.00 H new ATOM 0 HA LYS A 19 9.335 7.027 12.977 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.062 7.766 11.085 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.479 6.107 11.465 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.049 6.539 13.887 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.671 8.213 13.532 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.789 7.468 12.048 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.163 5.796 12.417 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.400 7.856 14.534 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.239 6.802 13.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.934 5.917 15.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.435 4.884 14.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.559 5.905 15.379 1.00 0.00 H new ATOM 293 N LEU A 20 9.698 7.873 9.786 1.00 0.00 N ATOM 294 CA LEU A 20 10.358 7.449 8.557 1.00 0.00 C ATOM 295 C LEU A 20 11.852 7.752 8.628 1.00 0.00 C ATOM 296 O LEU A 20 12.642 6.992 8.078 1.00 0.00 O ATOM 297 CB LEU A 20 9.697 8.068 7.314 1.00 0.00 C ATOM 298 CG LEU A 20 8.178 7.809 7.205 1.00 0.00 C ATOM 299 CD1 LEU A 20 7.641 8.366 5.893 1.00 0.00 C ATOM 300 CD2 LEU A 20 7.810 6.321 7.301 1.00 0.00 C ATOM 0 H LEU A 20 9.158 8.735 9.706 1.00 0.00 H new ATOM 0 HA LEU A 20 10.241 6.370 8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 20 9.870 9.144 7.323 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.186 7.674 6.423 1.00 0.00 H new ATOM 0 HG LEU A 20 7.722 8.317 8.055 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.569 8.177 5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.823 9.440 5.852 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.146 7.880 5.058 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.729 6.207 7.217 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.296 5.773 6.494 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.143 5.925 8.260 1.00 0.00 H new ATOM 312 N LYS A 21 12.273 8.800 9.347 1.00 0.00 N ATOM 313 CA LYS A 21 13.696 9.004 9.628 1.00 0.00 C ATOM 314 C LYS A 21 14.236 7.846 10.465 1.00 0.00 C ATOM 315 O LYS A 21 15.351 7.394 10.210 1.00 0.00 O ATOM 316 CB LYS A 21 13.909 10.356 10.327 1.00 0.00 C ATOM 317 CG LYS A 21 15.368 10.717 10.652 1.00 0.00 C ATOM 318 CD LYS A 21 16.307 10.656 9.438 1.00 0.00 C ATOM 319 CE LYS A 21 17.640 11.347 9.765 1.00 0.00 C ATOM 320 NZ LYS A 21 18.581 11.337 8.616 1.00 0.00 N ATOM 0 H LYS A 21 11.656 9.511 9.740 1.00 0.00 H new ATOM 0 HA LYS A 21 14.251 9.024 8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.492 11.140 9.695 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.338 10.358 11.256 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.399 11.722 11.073 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.738 10.038 11.420 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.486 9.618 9.159 1.00 0.00 H new ATOM 0 HD3 LYS A 21 15.838 11.140 8.581 1.00 0.00 H new ATOM 0 HE2 LYS A 21 17.448 12.377 10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.105 10.849 10.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 19.464 11.814 8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 18.787 10.354 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 18.151 11.835 7.811 1.00 0.00 H new ATOM 334 N GLU A 22 13.465 7.334 11.425 1.00 0.00 N ATOM 335 CA GLU A 22 13.872 6.162 12.187 1.00 0.00 C ATOM 336 C GLU A 22 14.031 4.961 11.252 1.00 0.00 C ATOM 337 O GLU A 22 15.034 4.267 11.342 1.00 0.00 O ATOM 338 CB GLU A 22 12.886 5.883 13.334 1.00 0.00 C ATOM 339 CG GLU A 22 13.562 5.164 14.509 1.00 0.00 C ATOM 340 CD GLU A 22 14.321 6.137 15.431 1.00 0.00 C ATOM 341 OE1 GLU A 22 15.376 6.674 15.025 1.00 0.00 O ATOM 342 OE2 GLU A 22 13.872 6.359 16.580 1.00 0.00 O ATOM 0 H GLU A 22 12.557 7.715 11.690 1.00 0.00 H new ATOM 0 HA GLU A 22 14.841 6.353 12.648 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.458 6.823 13.682 1.00 0.00 H new ATOM 0 HB3 GLU A 22 12.061 5.275 12.963 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.808 4.631 15.088 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.255 4.416 14.124 1.00 0.00 H new ATOM 349 N GLU A 23 13.117 4.745 10.302 1.00 0.00 N ATOM 350 CA GLU A 23 13.238 3.680 9.306 1.00 0.00 C ATOM 351 C GLU A 23 14.476 3.882 8.425 1.00 0.00 C ATOM 352 O GLU A 23 15.175 2.913 8.134 1.00 0.00 O ATOM 353 CB GLU A 23 11.971 3.593 8.437 1.00 0.00 C ATOM 354 CG GLU A 23 10.717 3.138 9.199 1.00 0.00 C ATOM 355 CD GLU A 23 10.807 1.671 9.657 1.00 0.00 C ATOM 356 OE1 GLU A 23 10.430 0.765 8.879 1.00 0.00 O ATOM 357 OE2 GLU A 23 11.232 1.408 10.804 1.00 0.00 O ATOM 0 H GLU A 23 12.271 5.306 10.203 1.00 0.00 H new ATOM 0 HA GLU A 23 13.353 2.739 9.844 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.779 4.570 7.994 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.154 2.901 7.615 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.572 3.779 10.069 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.842 3.263 8.561 1.00 0.00 H new ATOM 364 N ALA A 24 14.795 5.121 8.038 1.00 0.00 N ATOM 365 CA ALA A 24 15.998 5.426 7.273 1.00 0.00 C ATOM 366 C ALA A 24 17.243 5.019 8.058 1.00 0.00 C ATOM 367 O ALA A 24 18.127 4.351 7.522 1.00 0.00 O ATOM 368 CB ALA A 24 16.034 6.918 6.923 1.00 0.00 C ATOM 0 H ALA A 24 14.223 5.939 8.249 1.00 0.00 H new ATOM 0 HA ALA A 24 15.982 4.856 6.344 1.00 0.00 H new ATOM 0 HB1 ALA A 24 16.936 7.136 6.352 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.157 7.173 6.328 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.034 7.507 7.840 1.00 0.00 H new ATOM 374 N LYS A 25 17.298 5.372 9.344 1.00 0.00 N ATOM 375 CA LYS A 25 18.403 5.002 10.223 1.00 0.00 C ATOM 376 C LYS A 25 18.434 3.490 10.454 1.00 0.00 C ATOM 377 O LYS A 25 19.520 2.915 10.539 1.00 0.00 O ATOM 378 CB LYS A 25 18.260 5.750 11.558 1.00 0.00 C ATOM 379 CG LYS A 25 18.469 7.271 11.413 1.00 0.00 C ATOM 380 CD LYS A 25 17.842 8.054 12.574 1.00 0.00 C ATOM 381 CE LYS A 25 18.490 7.711 13.924 1.00 0.00 C ATOM 382 NZ LYS A 25 17.682 8.196 15.067 1.00 0.00 N ATOM 0 H LYS A 25 16.574 5.924 9.804 1.00 0.00 H new ATOM 0 HA LYS A 25 19.344 5.283 9.750 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.269 5.561 11.971 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.983 5.354 12.271 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.536 7.487 11.366 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.034 7.608 10.472 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.944 9.123 12.386 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.775 7.839 12.620 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.616 6.631 14.002 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.486 8.152 13.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.187 8.004 15.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.525 9.220 14.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 16.765 7.705 15.077 1.00 0.00 H new ATOM 396 N LYS A 26 17.271 2.837 10.567 1.00 0.00 N ATOM 397 CA LYS A 26 17.193 1.439 10.998 1.00 0.00 C ATOM 398 C LYS A 26 17.422 0.470 9.842 1.00 0.00 C ATOM 399 O LYS A 26 17.989 -0.600 10.069 1.00 0.00 O ATOM 400 CB LYS A 26 15.830 1.172 11.663 1.00 0.00 C ATOM 401 CG LYS A 26 15.802 1.656 13.123 1.00 0.00 C ATOM 402 CD LYS A 26 14.401 1.551 13.751 1.00 0.00 C ATOM 403 CE LYS A 26 13.825 0.126 13.817 1.00 0.00 C ATOM 404 NZ LYS A 26 14.580 -0.768 14.733 1.00 0.00 N ATOM 0 H LYS A 26 16.365 3.260 10.364 1.00 0.00 H new ATOM 0 HA LYS A 26 17.989 1.269 11.722 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.045 1.675 11.098 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.612 0.104 11.630 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.506 1.067 13.711 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.139 2.692 13.166 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.440 1.958 14.761 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.715 2.178 13.181 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.786 0.176 14.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.825 -0.306 12.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.144 -1.712 14.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.566 -0.842 14.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.559 -0.376 15.696 1.00 0.00 H new ATOM 418 N ALA A 27 17.004 0.823 8.624 1.00 0.00 N ATOM 419 CA ALA A 27 16.965 -0.087 7.481 1.00 0.00 C ATOM 420 C ALA A 27 17.664 0.479 6.237 1.00 0.00 C ATOM 421 O ALA A 27 17.606 -0.151 5.183 1.00 0.00 O ATOM 422 CB ALA A 27 15.498 -0.446 7.197 1.00 0.00 C ATOM 0 H ALA A 27 16.679 1.764 8.403 1.00 0.00 H new ATOM 0 HA ALA A 27 17.526 -0.987 7.734 1.00 0.00 H new ATOM 0 HB1 ALA A 27 15.448 -1.125 6.346 1.00 0.00 H new ATOM 0 HB2 ALA A 27 15.065 -0.929 8.073 1.00 0.00 H new ATOM 0 HB3 ALA A 27 14.939 0.462 6.970 1.00 0.00 H new ATOM 428 N ASN A 28 18.320 1.646 6.336 1.00 0.00 N ATOM 429 CA ASN A 28 19.071 2.325 5.264 1.00 0.00 C ATOM 430 C ASN A 28 18.205 2.795 4.085 1.00 0.00 C ATOM 431 O ASN A 28 18.732 3.285 3.085 1.00 0.00 O ATOM 432 CB ASN A 28 20.232 1.439 4.777 1.00 0.00 C ATOM 433 CG ASN A 28 21.285 2.212 3.984 1.00 0.00 C ATOM 434 OD1 ASN A 28 21.516 1.951 2.806 1.00 0.00 O ATOM 435 ND2 ASN A 28 21.970 3.157 4.611 1.00 0.00 N ATOM 0 H ASN A 28 18.343 2.170 7.211 1.00 0.00 H new ATOM 0 HA ASN A 28 19.469 3.237 5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 28 20.707 0.968 5.637 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.833 0.638 4.155 1.00 0.00 H new ATOM 0 HD21 ASN A 28 22.696 3.675 4.115 1.00 0.00 H new ATOM 0 HD22 ASN A 28 21.771 3.367 5.589 1.00 0.00 H new ATOM 442 N ILE A 29 16.885 2.622 4.166 1.00 0.00 N ATOM 443 CA ILE A 29 15.964 2.896 3.072 1.00 0.00 C ATOM 444 C ILE A 29 15.934 4.394 2.719 1.00 0.00 C ATOM 445 O ILE A 29 16.302 5.242 3.539 1.00 0.00 O ATOM 446 CB ILE A 29 14.592 2.254 3.378 1.00 0.00 C ATOM 447 CG1 ILE A 29 13.886 2.619 4.704 1.00 0.00 C ATOM 448 CG2 ILE A 29 14.765 0.728 3.430 1.00 0.00 C ATOM 449 CD1 ILE A 29 13.440 4.074 4.851 1.00 0.00 C ATOM 0 H ILE A 29 16.422 2.282 5.009 1.00 0.00 H new ATOM 0 HA ILE A 29 16.314 2.425 2.154 1.00 0.00 H new ATOM 0 HB ILE A 29 13.965 2.648 2.578 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.010 1.979 4.814 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.559 2.382 5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.804 0.260 3.645 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.135 0.371 2.469 1.00 0.00 H new ATOM 0 HG23 ILE A 29 15.478 0.469 4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.958 4.211 5.819 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.308 4.729 4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.735 4.320 4.057 1.00 0.00 H new ATOM 461 N ARG A 30 15.541 4.730 1.481 1.00 0.00 N ATOM 462 CA ARG A 30 15.547 6.124 1.033 1.00 0.00 C ATOM 463 C ARG A 30 14.433 6.873 1.745 1.00 0.00 C ATOM 464 O ARG A 30 13.331 6.345 1.900 1.00 0.00 O ATOM 465 CB ARG A 30 15.335 6.269 -0.487 1.00 0.00 C ATOM 466 CG ARG A 30 16.177 5.332 -1.362 1.00 0.00 C ATOM 467 CD ARG A 30 15.972 5.687 -2.840 1.00 0.00 C ATOM 468 NE ARG A 30 16.514 4.638 -3.722 1.00 0.00 N ATOM 469 CZ ARG A 30 15.833 3.603 -4.234 1.00 0.00 C ATOM 470 NH1 ARG A 30 14.527 3.459 -4.012 1.00 0.00 N ATOM 471 NH2 ARG A 30 16.473 2.701 -4.971 1.00 0.00 N ATOM 0 H ARG A 30 15.219 4.061 0.782 1.00 0.00 H new ATOM 0 HA ARG A 30 16.529 6.534 1.270 1.00 0.00 H new ATOM 0 HB2 ARG A 30 14.282 6.096 -0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 30 15.555 7.298 -0.771 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.231 5.421 -1.099 1.00 0.00 H new ATOM 0 HG3 ARG A 30 15.891 4.296 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.909 5.820 -3.040 1.00 0.00 H new ATOM 0 HD3 ARG A 30 16.459 6.637 -3.059 1.00 0.00 H new ATOM 0 HE ARG A 30 17.502 4.706 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.028 4.143 -3.444 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.027 2.665 -4.410 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.474 2.800 -5.143 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.964 1.910 -5.365 1.00 0.00 H new ATOM 485 N VAL A 31 14.690 8.132 2.081 1.00 0.00 N ATOM 486 CA VAL A 31 13.682 9.062 2.565 1.00 0.00 C ATOM 487 C VAL A 31 13.986 10.427 1.951 1.00 0.00 C ATOM 488 O VAL A 31 15.151 10.808 1.809 1.00 0.00 O ATOM 489 CB VAL A 31 13.616 9.107 4.108 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.076 7.792 4.688 1.00 0.00 C ATOM 491 CG2 VAL A 31 14.962 9.438 4.774 1.00 0.00 C ATOM 0 H VAL A 31 15.623 8.540 2.023 1.00 0.00 H new ATOM 0 HA VAL A 31 12.690 8.731 2.257 1.00 0.00 H new ATOM 0 HB VAL A 31 12.928 9.921 4.336 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.044 7.860 5.775 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.071 7.611 4.306 1.00 0.00 H new ATOM 0 HG13 VAL A 31 13.729 6.970 4.395 1.00 0.00 H new ATOM 0 HG21 VAL A 31 14.838 9.452 5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.698 8.681 4.503 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.305 10.416 4.435 1.00 0.00 H new ATOM 501 N THR A 32 12.931 11.148 1.584 1.00 0.00 N ATOM 502 CA THR A 32 12.983 12.509 1.070 1.00 0.00 C ATOM 503 C THR A 32 11.722 13.181 1.612 1.00 0.00 C ATOM 504 O THR A 32 10.633 12.614 1.515 1.00 0.00 O ATOM 505 CB THR A 32 13.029 12.500 -0.474 1.00 0.00 C ATOM 506 OG1 THR A 32 14.020 11.617 -0.975 1.00 0.00 O ATOM 507 CG2 THR A 32 13.334 13.888 -1.044 1.00 0.00 C ATOM 0 H THR A 32 11.980 10.784 1.639 1.00 0.00 H new ATOM 0 HA THR A 32 13.877 13.048 1.384 1.00 0.00 H new ATOM 0 HB THR A 32 12.039 12.169 -0.787 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.014 11.641 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.357 13.837 -2.133 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.560 14.588 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.302 14.228 -0.676 1.00 0.00 H new ATOM 515 N PHE A 33 11.864 14.359 2.215 1.00 0.00 N ATOM 516 CA PHE A 33 10.797 15.005 2.967 1.00 0.00 C ATOM 517 C PHE A 33 10.533 16.363 2.316 1.00 0.00 C ATOM 518 O PHE A 33 11.398 17.242 2.351 1.00 0.00 O ATOM 519 CB PHE A 33 11.219 15.130 4.444 1.00 0.00 C ATOM 520 CG PHE A 33 11.703 13.852 5.126 1.00 0.00 C ATOM 521 CD1 PHE A 33 10.779 12.975 5.726 1.00 0.00 C ATOM 522 CD2 PHE A 33 13.082 13.569 5.232 1.00 0.00 C ATOM 523 CE1 PHE A 33 11.222 11.861 6.460 1.00 0.00 C ATOM 524 CE2 PHE A 33 13.525 12.439 5.947 1.00 0.00 C ATOM 525 CZ PHE A 33 12.596 11.596 6.578 1.00 0.00 C ATOM 0 H PHE A 33 12.732 14.895 2.194 1.00 0.00 H new ATOM 0 HA PHE A 33 9.875 14.424 2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.013 15.873 4.510 1.00 0.00 H new ATOM 0 HB3 PHE A 33 10.372 15.518 5.009 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.720 13.160 5.621 1.00 0.00 H new ATOM 0 HD2 PHE A 33 13.802 14.223 4.762 1.00 0.00 H new ATOM 0 HE1 PHE A 33 10.504 11.208 6.934 1.00 0.00 H new ATOM 0 HE2 PHE A 33 14.581 12.221 6.010 1.00 0.00 H new ATOM 0 HZ PHE A 33 12.937 10.747 7.152 1.00 0.00 H new ATOM 535 N TRP A 34 9.373 16.525 1.674 1.00 0.00 N ATOM 536 CA TRP A 34 9.014 17.769 0.999 1.00 0.00 C ATOM 537 C TRP A 34 8.356 18.728 1.987 1.00 0.00 C ATOM 538 O TRP A 34 7.610 18.303 2.869 1.00 0.00 O ATOM 539 CB TRP A 34 8.070 17.478 -0.179 1.00 0.00 C ATOM 540 CG TRP A 34 8.770 17.035 -1.428 1.00 0.00 C ATOM 541 CD1 TRP A 34 9.090 17.844 -2.463 1.00 0.00 C ATOM 542 CD2 TRP A 34 9.275 15.712 -1.792 1.00 0.00 C ATOM 543 NE1 TRP A 34 9.762 17.128 -3.430 1.00 0.00 N ATOM 544 CE2 TRP A 34 9.908 15.806 -3.070 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.275 14.444 -1.172 1.00 0.00 C ATOM 546 CZ2 TRP A 34 10.509 14.703 -3.697 1.00 0.00 C ATOM 547 CZ3 TRP A 34 9.874 13.334 -1.794 1.00 0.00 C ATOM 548 CH2 TRP A 34 10.487 13.457 -3.052 1.00 0.00 C ATOM 0 H TRP A 34 8.660 15.798 1.609 1.00 0.00 H new ATOM 0 HA TRP A 34 9.919 18.236 0.610 1.00 0.00 H new ATOM 0 HB2 TRP A 34 7.360 16.707 0.120 1.00 0.00 H new ATOM 0 HB3 TRP A 34 7.492 18.376 -0.398 1.00 0.00 H new ATOM 0 HD1 TRP A 34 8.854 18.896 -2.523 1.00 0.00 H new ATOM 0 HE1 TRP A 34 10.108 17.527 -4.303 1.00 0.00 H new ATOM 0 HE3 TRP A 34 8.808 14.324 -0.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.982 14.812 -4.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.863 12.375 -1.298 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.940 12.596 -3.521 1.00 0.00 H new ATOM 559 N GLY A 35 8.553 20.031 1.782 1.00 0.00 N ATOM 560 CA GLY A 35 7.838 21.091 2.487 1.00 0.00 C ATOM 561 C GLY A 35 6.518 21.385 1.771 1.00 0.00 C ATOM 562 O GLY A 35 6.217 22.546 1.483 1.00 0.00 O ATOM 0 H GLY A 35 9.230 20.385 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.645 20.791 3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.450 21.992 2.527 1.00 0.00 H new ATOM 566 N ASP A 36 5.792 20.330 1.386 1.00 0.00 N ATOM 567 CA ASP A 36 4.579 20.398 0.573 1.00 0.00 C ATOM 568 C ASP A 36 3.516 21.278 1.230 1.00 0.00 C ATOM 569 O ASP A 36 3.259 21.115 2.442 1.00 0.00 O ATOM 570 CB ASP A 36 4.012 19.000 0.318 1.00 0.00 C ATOM 571 CG ASP A 36 2.669 19.101 -0.427 1.00 0.00 C ATOM 572 OD1 ASP A 36 2.671 19.398 -1.643 1.00 0.00 O ATOM 573 OD2 ASP A 36 1.608 18.861 0.192 1.00 0.00 O ATOM 574 OXT ASP A 36 2.946 22.142 0.534 1.00 0.00 O ATOM 0 H ASP A 36 6.043 19.375 1.642 1.00 0.00 H new ATOM 0 HA ASP A 36 4.854 20.846 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.719 18.414 -0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.873 18.477 1.264 1.00 0.00 H new TER 579 ASP A 36