USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= -5.9! C(o=-5.9!,f=-9.5!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -147:sc= -3.93! (180deg=-6.99!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -73:sc= -0.601 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -28:sc= 0.168 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.209 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-3!) USER MOD Single : A 30 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.11) USER MOD Single : A 32 SER OG : rot 46:sc= 0.065 USER MOD Single : A 33 GLN : amide:sc= -0.369 K(o=-0.37,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.426 3.909 0.020 1.00 15.00 N ATOM 58 CA TRP A 11 7.063 3.552 -0.337 1.00 15.00 C ATOM 59 C TRP A 11 7.000 3.050 -1.775 1.00 15.00 C ATOM 60 O TRP A 11 7.034 3.836 -2.727 1.00 15.00 O ATOM 61 CB TRP A 11 6.133 4.758 -0.139 1.00 15.00 C ATOM 62 CG TRP A 11 5.976 5.156 1.305 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.895 5.801 2.084 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.839 4.931 2.145 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.394 5.999 3.344 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.137 5.474 3.408 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.600 4.327 1.952 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.240 5.431 4.471 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.711 4.284 3.005 1.00 15.00 C ATOM 70 CH2 TRP A 11 3.033 4.832 4.251 1.00 15.00 C ATOM 0 HA TRP A 11 6.729 2.746 0.316 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.523 5.606 -0.702 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.152 4.524 -0.553 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.876 6.110 1.754 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.882 6.464 4.110 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.340 3.900 0.995 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.489 5.855 5.433 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.747 3.818 2.865 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.313 4.780 5.054 1.00 15.00 H new ATOM 81 N GLU A 12 6.942 1.733 -1.922 1.00 15.00 N ATOM 82 CA GLU A 12 6.868 1.097 -3.231 1.00 15.00 C ATOM 83 C GLU A 12 5.416 0.937 -3.625 1.00 15.00 C ATOM 84 O GLU A 12 4.591 0.527 -2.815 1.00 15.00 O ATOM 85 CB GLU A 12 7.512 -0.289 -3.201 1.00 15.00 C ATOM 86 CG GLU A 12 8.915 -0.315 -2.623 1.00 15.00 C ATOM 87 CD GLU A 12 9.524 -1.701 -2.660 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.066 -2.577 -1.899 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.469 -1.924 -3.444 1.00 15.00 O1- ATOM 0 H GLU A 12 6.945 1.077 -1.141 1.00 15.00 H new ATOM 0 HA GLU A 12 7.399 1.724 -3.947 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.879 -0.958 -2.618 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.543 -0.684 -4.216 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.549 0.373 -3.182 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.888 0.041 -1.593 1.00 15.00 H new ATOM 96 N LYS A 13 5.096 1.215 -4.870 1.00 15.00 N ATOM 97 CA LYS A 13 3.721 1.100 -5.290 1.00 15.00 C ATOM 98 C LYS A 13 3.430 -0.295 -5.806 1.00 15.00 C ATOM 99 O LYS A 13 3.671 -0.635 -6.963 1.00 15.00 O ATOM 100 CB LYS A 13 3.354 2.194 -6.280 1.00 15.00 C ATOM 101 CG LYS A 13 3.433 3.556 -5.619 1.00 15.00 C ATOM 102 CD LYS A 13 2.946 4.695 -6.494 1.00 15.00 C ATOM 103 CE LYS A 13 1.450 4.638 -6.780 1.00 15.00 C ATOM 104 NZ LYS A 13 1.089 3.588 -7.768 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.752 1.515 -5.591 1.00 15.00 H new ATOM 0 HA LYS A 13 3.077 1.250 -4.423 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.028 2.159 -7.136 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.346 2.026 -6.660 1.00 15.00 H new ATOM 0 HG2 LYS A 13 2.844 3.538 -4.702 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.466 3.749 -5.330 1.00 15.00 H new ATOM 0 HD2 LYS A 13 3.180 5.643 -6.009 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.490 4.677 -7.438 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.914 4.453 -5.849 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.119 5.608 -7.151 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.275 3.907 -8.332 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.898 3.410 -8.397 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.841 2.711 -7.267 1.00 15.00 H new ATOM 118 N ARG A 14 2.974 -1.097 -4.866 1.00 15.00 N ATOM 119 CA ARG A 14 2.609 -2.481 -5.072 1.00 15.00 C ATOM 120 C ARG A 14 1.109 -2.551 -5.326 1.00 15.00 C ATOM 121 O ARG A 14 0.360 -1.705 -4.844 1.00 15.00 O ATOM 122 CB ARG A 14 3.013 -3.302 -3.838 1.00 15.00 C ATOM 123 CG ARG A 14 2.443 -4.712 -3.809 1.00 15.00 C ATOM 124 CD ARG A 14 3.503 -5.762 -4.112 1.00 15.00 C ATOM 125 NE ARG A 14 4.179 -5.536 -5.390 1.00 15.00 N ATOM 126 CZ ARG A 14 4.179 -6.407 -6.402 1.00 15.00 C ATOM 127 NH1 ARG A 14 3.461 -7.521 -6.329 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 4.893 -6.149 -7.488 1.00 15.00 N ATOM 0 H ARG A 14 2.843 -0.790 -3.902 1.00 15.00 H new ATOM 0 HA ARG A 14 3.129 -2.898 -5.934 1.00 15.00 H new ATOM 0 HB2 ARG A 14 4.101 -3.362 -3.796 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.688 -2.773 -2.942 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.009 -4.907 -2.828 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.635 -4.792 -4.537 1.00 15.00 H new ATOM 0 HD2 ARG A 14 4.243 -5.766 -3.311 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.038 -6.748 -4.122 1.00 15.00 H new ATOM 0 HE ARG A 14 4.682 -4.658 -5.516 1.00 15.00 H new ATOM 0 HH11 ARG A 14 2.905 -7.716 -5.496 1.00 15.00 H new ATOM 0 HH12 ARG A 14 3.465 -8.182 -7.106 1.00 15.00 H new ATOM 0 HH21 ARG A 14 5.438 -5.289 -7.547 1.00 15.00 H new ATOM 0 HH22 ARG A 14 4.897 -6.810 -8.265 1.00 15.00 H new ATOM 142 N MET A 15 0.666 -3.533 -6.086 1.00 15.00 N ATOM 143 CA MET A 15 -0.727 -3.587 -6.486 1.00 15.00 C ATOM 144 C MET A 15 -1.552 -4.353 -5.460 1.00 15.00 C ATOM 145 O MET A 15 -1.129 -5.379 -4.924 1.00 15.00 O ATOM 146 CB MET A 15 -0.868 -4.247 -7.863 1.00 15.00 C ATOM 147 CG MET A 15 -0.277 -3.437 -9.007 1.00 15.00 C ATOM 148 SD MET A 15 1.525 -3.337 -8.949 1.00 15.00 S ATOM 149 CE MET A 15 1.838 -2.210 -10.306 1.00 15.00 C ATOM 0 H MET A 15 1.243 -4.297 -6.436 1.00 15.00 H new ATOM 0 HA MET A 15 -1.100 -2.565 -6.545 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.384 -5.223 -7.836 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.925 -4.420 -8.064 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.580 -3.883 -9.954 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.692 -2.429 -8.983 1.00 15.00 H new ATOM 0 HE1 MET A 15 2.911 -2.045 -10.402 1.00 15.00 H new ATOM 0 HE2 MET A 15 1.453 -2.639 -11.231 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.341 -1.260 -10.112 1.00 15.00 H new ATOM 159 N SER A 16 -2.748 -3.839 -5.232 1.00 15.00 N ATOM 160 CA SER A 16 -3.653 -4.332 -4.219 1.00 15.00 C ATOM 161 C SER A 16 -4.529 -5.409 -4.809 1.00 15.00 C ATOM 162 O SER A 16 -5.122 -5.212 -5.876 1.00 15.00 O ATOM 163 CB SER A 16 -4.549 -3.198 -3.732 1.00 15.00 C ATOM 164 OG SER A 16 -3.814 -2.033 -3.436 1.00 15.00 O ATOM 0 H SER A 16 -3.121 -3.050 -5.760 1.00 15.00 H new ATOM 0 HA SER A 16 -3.070 -4.730 -3.388 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.294 -2.972 -4.495 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.090 -3.520 -2.843 1.00 15.00 H new ATOM 0 HG SER A 16 -3.308 -2.167 -2.607 1.00 15.00 H new ATOM 170 N ARG A 17 -4.682 -6.479 -4.042 1.00 15.00 N ATOM 171 CA ARG A 17 -5.173 -7.747 -4.546 1.00 15.00 C ATOM 172 C ARG A 17 -6.652 -7.705 -4.937 1.00 15.00 C ATOM 173 O ARG A 17 -6.987 -7.726 -6.121 1.00 15.00 O ATOM 174 CB ARG A 17 -4.929 -8.814 -3.475 1.00 15.00 C ATOM 175 CG ARG A 17 -5.341 -10.208 -3.892 1.00 15.00 C ATOM 176 CD ARG A 17 -4.869 -11.252 -2.900 1.00 15.00 C ATOM 177 NE ARG A 17 -5.210 -12.604 -3.334 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.027 -13.417 -2.669 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.619 -13.008 -1.552 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -6.270 -14.635 -3.136 1.00 15.00 N ATOM 0 H ARG A 17 -4.466 -6.488 -3.045 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.631 -7.984 -5.461 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -3.870 -8.821 -3.218 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.475 -8.540 -2.572 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.426 -10.255 -3.981 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.930 -10.430 -4.877 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -3.789 -11.172 -2.774 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.319 -11.058 -1.926 1.00 15.00 H new ATOM 0 HE ARG A 17 -4.796 -12.947 -4.201 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.448 -12.066 -1.200 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.244 -13.636 -1.047 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -5.831 -14.946 -4.003 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -6.896 -15.260 -2.628 1.00 15.00 H new ATOM 194 N SER A 18 -7.530 -7.606 -3.952 1.00 15.00 N ATOM 195 CA SER A 18 -8.961 -7.753 -4.197 1.00 15.00 C ATOM 196 C SER A 18 -9.559 -6.561 -4.952 1.00 15.00 C ATOM 197 O SER A 18 -10.400 -6.737 -5.833 1.00 15.00 O ATOM 198 CB SER A 18 -9.687 -7.951 -2.869 1.00 15.00 C ATOM 199 OG SER A 18 -8.994 -8.884 -2.058 1.00 15.00 O ATOM 0 H SER A 18 -7.282 -7.425 -2.979 1.00 15.00 H new ATOM 0 HA SER A 18 -9.095 -8.627 -4.834 1.00 15.00 H new ATOM 0 HB2 SER A 18 -9.769 -6.998 -2.347 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.702 -8.303 -3.052 1.00 15.00 H new ATOM 0 HG SER A 18 -9.471 -8.998 -1.210 1.00 15.00 H new ATOM 205 N SER A 19 -9.146 -5.353 -4.599 1.00 15.00 N ATOM 206 CA SER A 19 -9.780 -4.158 -5.145 1.00 15.00 C ATOM 207 C SER A 19 -9.112 -3.676 -6.437 1.00 15.00 C ATOM 208 O SER A 19 -9.656 -2.814 -7.132 1.00 15.00 O ATOM 209 CB SER A 19 -9.782 -3.048 -4.091 1.00 15.00 C ATOM 210 OG SER A 19 -10.605 -1.962 -4.482 1.00 15.00 O ATOM 0 H SER A 19 -8.384 -5.173 -3.945 1.00 15.00 H new ATOM 0 HA SER A 19 -10.806 -4.418 -5.404 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.134 -3.448 -3.140 1.00 15.00 H new ATOM 0 HB3 SER A 19 -8.763 -2.695 -3.931 1.00 15.00 H new ATOM 0 HG SER A 19 -10.643 -1.916 -5.460 1.00 15.00 H new ATOM 216 N GLY A 20 -7.941 -4.221 -6.766 1.00 15.00 N ATOM 217 CA GLY A 20 -7.213 -3.747 -7.936 1.00 15.00 C ATOM 218 C GLY A 20 -6.809 -2.290 -7.791 1.00 15.00 C ATOM 219 O GLY A 20 -7.213 -1.439 -8.585 1.00 15.00 O ATOM 0 H GLY A 20 -7.486 -4.974 -6.250 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.323 -4.359 -8.084 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.833 -3.866 -8.824 1.00 15.00 H new ATOM 223 N ARG A 21 -6.017 -2.007 -6.765 1.00 15.00 N ATOM 224 CA ARG A 21 -5.691 -0.619 -6.397 1.00 15.00 C ATOM 225 C ARG A 21 -4.182 -0.401 -6.370 1.00 15.00 C ATOM 226 O ARG A 21 -3.434 -1.324 -6.136 1.00 15.00 O ATOM 227 CB ARG A 21 -6.279 -0.270 -5.026 1.00 15.00 C ATOM 228 CG ARG A 21 -7.794 -0.387 -4.949 1.00 15.00 C ATOM 229 CD ARG A 21 -8.491 0.587 -5.887 1.00 15.00 C ATOM 230 NE ARG A 21 -8.322 1.980 -5.469 1.00 15.00 N ATOM 231 CZ ARG A 21 -7.860 2.941 -6.268 1.00 15.00 C ATOM 232 NH1 ARG A 21 -7.474 2.647 -7.505 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -7.790 4.190 -5.834 1.00 15.00 N ATOM 0 H ARG A 21 -5.585 -2.713 -6.169 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.129 0.033 -7.153 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -5.837 -0.926 -4.276 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.991 0.749 -4.768 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.092 -1.406 -5.198 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.120 -0.201 -3.926 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.096 0.462 -6.895 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -9.554 0.349 -5.929 1.00 15.00 H new ATOM 0 HE ARG A 21 -8.572 2.229 -4.512 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.531 1.686 -7.842 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -7.120 3.382 -8.117 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -8.090 4.418 -4.886 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -7.436 4.924 -6.447 1.00 15.00 H new ATOM 247 N VAL A 22 -3.724 0.802 -6.648 1.00 15.00 N ATOM 248 CA VAL A 22 -2.303 1.099 -6.487 1.00 15.00 C ATOM 249 C VAL A 22 -2.010 1.607 -5.077 1.00 15.00 C ATOM 250 O VAL A 22 -2.080 2.808 -4.813 1.00 15.00 O ATOM 251 CB VAL A 22 -1.791 2.122 -7.523 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.433 1.420 -8.823 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.832 3.199 -7.781 1.00 15.00 C ATOM 0 H VAL A 22 -4.295 1.579 -6.980 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.772 0.162 -6.655 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.898 2.598 -7.119 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -1.073 2.153 -9.545 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.653 0.682 -8.635 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.316 0.921 -9.222 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -2.448 3.908 -8.514 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.744 2.740 -8.163 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -3.052 3.723 -6.851 1.00 15.00 H new ATOM 263 N TYR A 23 -1.694 0.686 -4.171 1.00 15.00 N ATOM 264 CA TYR A 23 -1.452 1.045 -2.780 1.00 15.00 C ATOM 265 C TYR A 23 0.042 1.233 -2.522 1.00 15.00 C ATOM 266 O TYR A 23 0.886 0.598 -3.157 1.00 15.00 O ATOM 267 CB TYR A 23 -2.049 0.008 -1.815 1.00 15.00 C ATOM 268 CG TYR A 23 -1.211 -1.224 -1.521 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.194 -2.301 -2.389 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.471 -1.321 -0.346 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.463 -3.436 -2.109 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.261 -2.457 -0.057 1.00 15.00 C ATOM 273 CZ TYR A 23 0.263 -3.510 -0.943 1.00 15.00 C ATOM 274 OH TYR A 23 0.989 -4.643 -0.656 1.00 15.00 O ATOM 0 H TYR A 23 -1.600 -0.309 -4.375 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.955 1.993 -2.592 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.260 0.507 -0.869 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.005 -0.322 -2.222 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.765 -2.252 -3.304 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.469 -0.496 0.351 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.460 -4.264 -2.803 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.829 -2.518 0.860 1.00 15.00 H new ATOM 0 HH TYR A 23 1.444 -4.531 0.205 1.00 15.00 H new ATOM 284 N TYR A 24 0.357 2.097 -1.579 1.00 15.00 N ATOM 285 CA TYR A 24 1.730 2.401 -1.224 1.00 15.00 C ATOM 286 C TYR A 24 2.209 1.451 -0.128 1.00 15.00 C ATOM 287 O TYR A 24 1.777 1.552 1.015 1.00 15.00 O ATOM 288 CB TYR A 24 1.831 3.832 -0.703 1.00 15.00 C ATOM 289 CG TYR A 24 1.297 4.884 -1.640 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.008 5.252 -2.767 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.094 5.531 -1.382 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.544 6.231 -3.615 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.383 6.511 -2.230 1.00 15.00 C ATOM 294 CZ TYR A 24 0.344 6.857 -3.346 1.00 15.00 C ATOM 295 OH TYR A 24 -0.126 7.836 -4.190 1.00 15.00 O ATOM 0 H TYR A 24 -0.335 2.611 -1.034 1.00 15.00 H new ATOM 0 HA TYR A 24 2.349 2.285 -2.113 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.291 3.899 0.242 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.877 4.053 -0.489 1.00 15.00 H new ATOM 0 HD1 TYR A 24 2.945 4.762 -2.986 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.476 5.263 -0.505 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.117 6.508 -4.488 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.321 7.003 -2.019 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.984 8.172 -3.856 1.00 15.00 H new ATOM 305 N PHE A 25 3.073 0.515 -0.476 1.00 15.00 N ATOM 306 CA PHE A 25 3.620 -0.407 0.509 1.00 15.00 C ATOM 307 C PHE A 25 5.012 0.035 0.938 1.00 15.00 C ATOM 308 O PHE A 25 5.928 0.116 0.121 1.00 15.00 O ATOM 309 CB PHE A 25 3.678 -1.841 -0.033 1.00 15.00 C ATOM 310 CG PHE A 25 4.461 -2.764 0.860 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.931 -3.208 2.062 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.743 -3.157 0.514 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.667 -4.022 2.901 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.479 -3.976 1.345 1.00 15.00 C ATOM 315 CZ PHE A 25 5.944 -4.406 2.540 1.00 15.00 C ATOM 0 H PHE A 25 3.411 0.371 -1.428 1.00 15.00 H new ATOM 0 HA PHE A 25 2.955 -0.394 1.372 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.664 -2.224 -0.146 1.00 15.00 H new ATOM 0 HB3 PHE A 25 4.128 -1.833 -1.026 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.931 -2.914 2.346 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.172 -2.818 -0.418 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.245 -4.357 3.837 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.475 -4.280 1.059 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.522 -5.042 3.193 1.00 15.00 H new ATOM 325 N ASN A 26 5.175 0.299 2.219 1.00 15.00 N ATOM 326 CA ASN A 26 6.459 0.721 2.748 1.00 15.00 C ATOM 327 C ASN A 26 6.936 -0.248 3.820 1.00 15.00 C ATOM 328 O ASN A 26 6.275 -0.435 4.836 1.00 15.00 O ATOM 329 CB ASN A 26 6.351 2.132 3.310 1.00 15.00 C ATOM 330 CG ASN A 26 7.632 2.609 3.957 1.00 15.00 C ATOM 331 OD1 ASN A 26 8.721 2.115 3.661 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.513 3.587 4.838 1.00 15.00 N ATOM 0 H ASN A 26 4.433 0.229 2.915 1.00 15.00 H new ATOM 0 HA ASN A 26 7.191 0.722 1.940 1.00 15.00 H new ATOM 0 HB2 ASN A 26 6.079 2.817 2.507 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.546 2.164 4.044 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.342 3.960 5.301 1.00 15.00 H new ATOM 0 HD22 ASN A 26 6.592 3.969 5.055 1.00 15.00 H new ATOM 339 N HIS A 27 8.093 -0.855 3.599 1.00 15.00 N ATOM 340 CA HIS A 27 8.596 -1.876 4.517 1.00 15.00 C ATOM 341 C HIS A 27 9.549 -1.311 5.560 1.00 15.00 C ATOM 342 O HIS A 27 10.009 -2.049 6.429 1.00 15.00 O ATOM 343 CB HIS A 27 9.260 -3.047 3.783 1.00 15.00 C ATOM 344 CG HIS A 27 9.941 -2.686 2.504 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.178 -2.081 2.431 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.535 -2.862 1.231 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.499 -1.898 1.163 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.515 -2.364 0.416 1.00 15.00 N ATOM 0 H HIS A 27 8.699 -0.663 2.801 1.00 15.00 H new ATOM 0 HA HIS A 27 7.715 -2.253 5.036 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.991 -3.506 4.449 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.502 -3.801 3.573 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.607 -3.313 0.913 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.410 -1.445 0.800 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.489 -2.354 -0.604 1.00 15.00 H new ATOM 357 N ILE A 28 9.848 -0.016 5.508 1.00 15.00 N ATOM 358 CA ILE A 28 10.622 0.578 6.588 1.00 15.00 C ATOM 359 C ILE A 28 9.715 0.729 7.804 1.00 15.00 C ATOM 360 O ILE A 28 10.125 0.501 8.939 1.00 15.00 O ATOM 361 CB ILE A 28 11.277 1.944 6.229 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.236 3.063 6.093 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.084 1.818 4.945 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.819 4.456 6.175 1.00 15.00 C ATOM 0 H ILE A 28 9.577 0.621 4.758 1.00 15.00 H new ATOM 0 HA ILE A 28 11.456 -0.093 6.795 1.00 15.00 H new ATOM 0 HB ILE A 28 11.942 2.214 7.049 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.720 2.951 5.140 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.487 2.946 6.877 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.537 2.780 4.704 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.867 1.071 5.079 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.427 1.513 4.131 1.00 15.00 H new ATOM 0 HD11 ILE A 28 10.021 5.191 6.070 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.310 4.589 7.139 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.546 4.594 5.375 1.00 15.00 H new ATOM 376 N THR A 29 8.471 1.110 7.543 1.00 15.00 N ATOM 377 CA THR A 29 7.446 1.160 8.569 1.00 15.00 C ATOM 378 C THR A 29 6.703 -0.176 8.656 1.00 15.00 C ATOM 379 O THR A 29 6.052 -0.468 9.663 1.00 15.00 O ATOM 380 CB THR A 29 6.447 2.297 8.284 1.00 15.00 C ATOM 381 OG1 THR A 29 5.877 2.134 6.977 1.00 15.00 O ATOM 382 CG2 THR A 29 7.137 3.650 8.370 1.00 15.00 C ATOM 0 H THR A 29 8.148 1.391 6.617 1.00 15.00 H new ATOM 0 HA THR A 29 7.935 1.353 9.524 1.00 15.00 H new ATOM 0 HB THR A 29 5.657 2.255 9.034 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.242 2.860 6.804 1.00 15.00 H new ATOM 0 HG21 THR A 29 6.415 4.440 8.166 1.00 15.00 H new ATOM 0 HG22 THR A 29 7.550 3.785 9.370 1.00 15.00 H new ATOM 0 HG23 THR A 29 7.942 3.695 7.636 1.00 15.00 H new ATOM 390 N ASN A 30 6.801 -0.963 7.574 1.00 15.00 N ATOM 391 CA ASN A 30 6.124 -2.263 7.449 1.00 15.00 C ATOM 392 C ASN A 30 4.614 -2.052 7.306 1.00 15.00 C ATOM 393 O ASN A 30 3.815 -2.980 7.427 1.00 15.00 O ATOM 394 CB ASN A 30 6.453 -3.165 8.650 1.00 15.00 C ATOM 395 CG ASN A 30 6.096 -4.625 8.421 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.868 -5.373 7.826 1.00 15.00 O ATOM 397 ND2 ASN A 30 4.942 -5.048 8.912 1.00 15.00 N ATOM 0 H ASN A 30 7.356 -0.714 6.755 1.00 15.00 H new ATOM 0 HA ASN A 30 6.486 -2.767 6.553 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.517 -3.089 8.872 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.918 -2.800 9.527 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.668 -6.024 8.802 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.326 -4.398 9.400 1.00 15.00 H new ATOM 404 N ALA A 31 4.238 -0.825 6.984 1.00 15.00 N ATOM 405 CA ALA A 31 2.839 -0.464 6.851 1.00 15.00 C ATOM 406 C ALA A 31 2.423 -0.415 5.383 1.00 15.00 C ATOM 407 O ALA A 31 3.209 -0.028 4.512 1.00 15.00 O ATOM 408 CB ALA A 31 2.579 0.872 7.532 1.00 15.00 C ATOM 0 H ALA A 31 4.888 -0.059 6.809 1.00 15.00 H new ATOM 0 HA ALA A 31 2.236 -1.229 7.340 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.526 1.135 7.427 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.830 0.796 8.590 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.194 1.643 7.067 1.00 15.00 H new ATOM 414 N SER A 32 1.192 -0.822 5.116 1.00 15.00 N ATOM 415 CA SER A 32 0.667 -0.846 3.759 1.00 15.00 C ATOM 416 C SER A 32 -0.496 0.135 3.610 1.00 15.00 C ATOM 417 O SER A 32 -1.589 -0.094 4.136 1.00 15.00 O ATOM 418 CB SER A 32 0.230 -2.267 3.409 1.00 15.00 C ATOM 419 OG SER A 32 -0.494 -2.849 4.481 1.00 15.00 O ATOM 0 H SER A 32 0.534 -1.142 5.826 1.00 15.00 H new ATOM 0 HA SER A 32 1.450 -0.535 3.067 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.389 -2.252 2.512 1.00 15.00 H new ATOM 0 HB3 SER A 32 1.105 -2.876 3.182 1.00 15.00 H new ATOM 0 HG SER A 32 -1.150 -2.205 4.821 1.00 15.00 H new ATOM 425 N GLN A 33 -0.253 1.227 2.899 1.00 15.00 N ATOM 426 CA GLN A 33 -1.206 2.323 2.814 1.00 15.00 C ATOM 427 C GLN A 33 -1.826 2.465 1.430 1.00 15.00 C ATOM 428 O GLN A 33 -1.212 3.010 0.522 1.00 15.00 O ATOM 429 CB GLN A 33 -0.534 3.646 3.177 1.00 15.00 C ATOM 430 CG GLN A 33 -0.616 4.025 4.652 1.00 15.00 C ATOM 431 CD GLN A 33 -0.030 2.985 5.582 1.00 15.00 C ATOM 432 OE1 GLN A 33 1.161 2.997 5.870 1.00 15.00 O ATOM 433 NE2 GLN A 33 -0.872 2.101 6.091 1.00 15.00 N ATOM 0 H GLN A 33 0.605 1.377 2.368 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.000 2.085 3.521 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.516 3.595 2.888 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -0.989 4.442 2.587 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -0.095 4.970 4.804 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -1.660 4.190 4.918 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.857 2.124 5.826 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -0.536 1.397 6.748 1.00 15.00 H new ATOM 442 N TRP A 34 -3.037 1.963 1.276 1.00 15.00 N ATOM 443 CA TRP A 34 -3.863 2.294 0.117 1.00 15.00 C ATOM 444 C TRP A 34 -4.270 3.740 0.265 1.00 15.00 C ATOM 445 O TRP A 34 -4.403 4.499 -0.694 1.00 15.00 O ATOM 446 CB TRP A 34 -5.134 1.449 0.091 1.00 15.00 C ATOM 447 CG TRP A 34 -4.920 -0.029 0.071 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.928 -0.745 0.675 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.769 -0.976 -0.555 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.108 -2.080 0.437 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.241 -2.248 -0.306 1.00 15.00 C ATOM 452 CE3 TRP A 34 -6.928 -0.858 -1.305 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.843 -3.407 -0.780 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.533 -2.004 -1.777 1.00 15.00 C ATOM 455 CH2 TRP A 34 -6.990 -3.265 -1.507 1.00 15.00 C ATOM 0 H TRP A 34 -3.476 1.323 1.937 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.301 2.108 -0.798 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.735 1.700 0.965 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.717 1.727 -0.787 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.121 -0.321 1.254 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.495 -2.828 0.762 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.350 0.114 -1.516 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.421 -4.381 -0.581 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.437 -1.927 -2.362 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.489 -4.146 -1.882 1.00 15.00 H new ATOM 466 N GLU A 35 -4.504 4.066 1.518 1.00 15.00 N ATOM 467 CA GLU A 35 -4.816 5.395 1.958 1.00 15.00 C ATOM 468 C GLU A 35 -3.530 6.233 1.898 1.00 15.00 C ATOM 469 O GLU A 35 -2.450 5.723 2.187 1.00 15.00 O ATOM 470 CB GLU A 35 -5.383 5.261 3.378 1.00 15.00 C ATOM 471 CG GLU A 35 -4.341 4.845 4.408 1.00 15.00 C ATOM 472 CD GLU A 35 -4.941 4.418 5.733 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.584 5.251 6.399 1.00 15.00 O ATOM 474 OE2 GLU A 35 -4.746 3.246 6.125 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.480 3.386 2.278 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.554 5.899 1.334 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.820 6.213 3.678 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.190 4.528 3.372 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -3.749 4.023 4.004 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.657 5.677 4.578 1.00 15.00 H new ATOM 481 N ARG A 36 -3.628 7.502 1.524 1.00 15.00 N ATOM 482 CA ARG A 36 -2.428 8.282 1.212 1.00 15.00 C ATOM 483 C ARG A 36 -1.595 8.581 2.464 1.00 15.00 C ATOM 484 O ARG A 36 -2.127 9.029 3.478 1.00 15.00 O ATOM 485 CB ARG A 36 -2.797 9.580 0.490 1.00 15.00 C ATOM 486 CG ARG A 36 -3.049 9.405 -1.003 1.00 15.00 C ATOM 487 CD ARG A 36 -4.362 8.688 -1.289 1.00 15.00 C ATOM 488 NE ARG A 36 -5.519 9.516 -0.952 1.00 15.00 N ATOM 489 CZ ARG A 36 -6.703 9.424 -1.558 1.00 15.00 C ATOM 490 NH1 ARG A 36 -6.913 8.498 -2.486 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -7.684 10.253 -1.229 1.00 15.00 N ATOM 0 H ARG A 36 -4.507 8.010 1.429 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.813 7.674 0.548 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.690 10.001 0.953 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.994 10.304 0.631 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -3.060 10.383 -1.484 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -2.227 8.842 -1.444 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -4.405 8.416 -2.344 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.401 7.760 -0.718 1.00 15.00 H new ATOM 0 HE ARG A 36 -5.414 10.206 -0.208 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -6.166 7.851 -2.739 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -7.821 8.433 -2.946 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -7.533 10.962 -0.512 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -8.589 10.182 -1.693 1.00 15.00 H new ATOM 505 N PRO A 37 -0.260 8.366 2.375 1.00 15.00 N ATOM 506 CA PRO A 37 0.675 8.503 3.514 1.00 15.00 C ATOM 507 C PRO A 37 0.605 9.863 4.210 1.00 15.00 C ATOM 508 O PRO A 37 0.897 9.975 5.401 1.00 15.00 O ATOM 509 CB PRO A 37 2.058 8.314 2.874 1.00 15.00 C ATOM 510 CG PRO A 37 1.803 7.535 1.635 1.00 15.00 C ATOM 511 CD PRO A 37 0.451 7.962 1.144 1.00 15.00 C ATOM 0 HA PRO A 37 0.436 7.782 4.296 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.523 9.274 2.649 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.734 7.782 3.543 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.570 7.733 0.886 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.824 6.464 1.837 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.525 8.787 0.436 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.064 7.149 0.633 1.00 15.00 H new