USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 Single : A 13 LYS NZ :NH3+ -161:sc= -2.95! (180deg=-4.84!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 134:sc= 0.565 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.188 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.24! C(o=-3.2!,f=-18!) USER MOD Single : A 27 HIS : no HD1:sc= -1.74! C(o=-1.7!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0183 USER MOD Single : A 30 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.73) USER MOD Single : A 32 SER OG : rot 180:sc= -0.348 USER MOD Single : A 33 GLN :FLIP amide:sc= -0.989 F(o=-3.2!,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 8.246 4.512 -0.017 1.00 15.00 N ATOM 58 CA TRP A 11 7.099 3.623 -0.098 1.00 15.00 C ATOM 59 C TRP A 11 6.937 3.110 -1.525 1.00 15.00 C ATOM 60 O TRP A 11 6.826 3.892 -2.468 1.00 15.00 O ATOM 61 CB TRP A 11 5.829 4.356 0.347 1.00 15.00 C ATOM 62 CG TRP A 11 5.787 4.674 1.817 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.694 5.401 2.538 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.769 4.285 2.745 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.308 5.477 3.849 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.127 4.811 4.002 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.592 3.547 2.636 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.348 4.620 5.136 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.819 3.360 3.766 1.00 15.00 C ATOM 70 CH2 TRP A 11 3.199 3.897 5.000 1.00 15.00 C ATOM 0 HA TRP A 11 7.263 2.774 0.566 1.00 15.00 H new ATOM 0 HB2 TRP A 11 5.741 5.284 -0.217 1.00 15.00 H new ATOM 0 HB3 TRP A 11 4.962 3.746 0.093 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.587 5.851 2.131 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.820 5.954 4.591 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.290 3.129 1.687 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.641 5.029 6.091 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.905 2.789 3.695 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.570 3.736 5.863 1.00 15.00 H new ATOM 81 N GLU A 12 6.864 1.800 -1.673 1.00 15.00 N ATOM 82 CA GLU A 12 6.897 1.176 -2.983 1.00 15.00 C ATOM 83 C GLU A 12 5.501 1.028 -3.561 1.00 15.00 C ATOM 84 O GLU A 12 4.511 0.885 -2.835 1.00 15.00 O ATOM 85 CB GLU A 12 7.567 -0.195 -2.910 1.00 15.00 C ATOM 86 CG GLU A 12 8.944 -0.157 -2.269 1.00 15.00 C ATOM 87 CD GLU A 12 9.872 -1.218 -2.816 1.00 15.00 C ATOM 88 OE1 GLU A 12 10.412 -1.028 -3.926 1.00 15.00 O ATOM 89 OE2 GLU A 12 10.083 -2.242 -2.137 1.00 15.00 O1- ATOM 0 H GLU A 12 6.781 1.144 -0.897 1.00 15.00 H new ATOM 0 HA GLU A 12 7.477 1.826 -3.638 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.929 -0.874 -2.344 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.654 -0.604 -3.917 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.388 0.826 -2.429 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.843 -0.289 -1.192 1.00 15.00 H new ATOM 96 N LYS A 13 5.428 1.069 -4.879 1.00 15.00 N ATOM 97 CA LYS A 13 4.168 0.915 -5.569 1.00 15.00 C ATOM 98 C LYS A 13 3.906 -0.548 -5.875 1.00 15.00 C ATOM 99 O LYS A 13 4.515 -1.143 -6.762 1.00 15.00 O ATOM 100 CB LYS A 13 4.139 1.770 -6.834 1.00 15.00 C ATOM 101 CG LYS A 13 3.986 3.257 -6.543 1.00 15.00 C ATOM 102 CD LYS A 13 2.531 3.713 -6.619 1.00 15.00 C ATOM 103 CE LYS A 13 1.591 2.796 -5.848 1.00 15.00 C ATOM 104 NZ LYS A 13 1.956 2.680 -4.412 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.232 1.208 -5.492 1.00 15.00 H new ATOM 0 HA LYS A 13 3.367 1.266 -4.918 1.00 15.00 H new ATOM 0 HB2 LYS A 13 5.058 1.608 -7.397 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.315 1.443 -7.468 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.382 3.474 -5.551 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.582 3.828 -7.255 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.450 4.726 -6.224 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.220 3.752 -7.663 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.572 3.174 -5.931 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.602 1.806 -6.303 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.514 1.829 -4.009 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 2.990 2.609 -4.321 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.620 3.520 -3.899 1.00 15.00 H new ATOM 118 N ARG A 14 3.011 -1.111 -5.090 1.00 15.00 N ATOM 119 CA ARG A 14 2.670 -2.517 -5.143 1.00 15.00 C ATOM 120 C ARG A 14 1.161 -2.637 -5.354 1.00 15.00 C ATOM 121 O ARG A 14 0.409 -1.753 -4.936 1.00 15.00 O ATOM 122 CB ARG A 14 3.148 -3.182 -3.842 1.00 15.00 C ATOM 123 CG ARG A 14 2.768 -4.648 -3.680 1.00 15.00 C ATOM 124 CD ARG A 14 3.223 -5.490 -4.860 1.00 15.00 C ATOM 125 NE ARG A 14 4.636 -5.307 -5.176 1.00 15.00 N ATOM 126 CZ ARG A 14 5.255 -5.936 -6.171 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.605 -6.848 -6.890 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.526 -5.667 -6.430 1.00 15.00 N ATOM 0 H ARG A 14 2.490 -0.593 -4.383 1.00 15.00 H new ATOM 0 HA ARG A 14 3.160 -3.029 -5.971 1.00 15.00 H new ATOM 0 HB2 ARG A 14 4.233 -3.097 -3.788 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.743 -2.624 -2.998 1.00 15.00 H new ATOM 0 HG2 ARG A 14 3.212 -5.038 -2.764 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.687 -4.732 -3.571 1.00 15.00 H new ATOM 0 HD2 ARG A 14 3.038 -6.542 -4.642 1.00 15.00 H new ATOM 0 HD3 ARG A 14 2.624 -5.235 -5.734 1.00 15.00 H new ATOM 0 HE ARG A 14 5.179 -4.661 -4.602 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.631 -7.065 -6.678 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.081 -7.330 -7.653 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.027 -4.979 -5.867 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.004 -6.148 -7.192 1.00 15.00 H new ATOM 142 N MET A 15 0.718 -3.700 -6.009 1.00 15.00 N ATOM 143 CA MET A 15 -0.678 -3.816 -6.411 1.00 15.00 C ATOM 144 C MET A 15 -1.505 -4.484 -5.320 1.00 15.00 C ATOM 145 O MET A 15 -1.155 -5.551 -4.810 1.00 15.00 O ATOM 146 CB MET A 15 -0.801 -4.619 -7.714 1.00 15.00 C ATOM 147 CG MET A 15 -0.072 -4.001 -8.901 1.00 15.00 C ATOM 148 SD MET A 15 1.724 -4.170 -8.795 1.00 15.00 S ATOM 149 CE MET A 15 2.238 -3.240 -10.237 1.00 15.00 C ATOM 0 H MET A 15 1.302 -4.493 -6.273 1.00 15.00 H new ATOM 0 HA MET A 15 -1.061 -2.809 -6.575 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.412 -5.623 -7.546 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.857 -4.723 -7.965 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.422 -4.472 -9.820 1.00 15.00 H new ATOM 0 HG3 MET A 15 -0.328 -2.944 -8.967 1.00 15.00 H new ATOM 0 HE1 MET A 15 3.326 -3.252 -10.309 1.00 15.00 H new ATOM 0 HE2 MET A 15 1.810 -3.691 -11.132 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.891 -2.210 -10.148 1.00 15.00 H new ATOM 159 N SER A 16 -2.622 -3.850 -4.997 1.00 15.00 N ATOM 160 CA SER A 16 -3.481 -4.271 -3.910 1.00 15.00 C ATOM 161 C SER A 16 -4.516 -5.252 -4.419 1.00 15.00 C ATOM 162 O SER A 16 -5.169 -5.011 -5.445 1.00 15.00 O ATOM 163 CB SER A 16 -4.172 -3.061 -3.285 1.00 15.00 C ATOM 164 OG SER A 16 -5.130 -2.493 -4.159 1.00 15.00 O ATOM 0 H SER A 16 -2.957 -3.022 -5.489 1.00 15.00 H new ATOM 0 HA SER A 16 -2.872 -4.759 -3.149 1.00 15.00 H new ATOM 0 HB2 SER A 16 -4.659 -3.360 -2.357 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.426 -2.310 -3.026 1.00 15.00 H new ATOM 0 HG SER A 16 -5.959 -2.319 -3.667 1.00 15.00 H new ATOM 170 N ARG A 17 -4.690 -6.312 -3.643 1.00 15.00 N ATOM 171 CA ARG A 17 -5.385 -7.511 -4.077 1.00 15.00 C ATOM 172 C ARG A 17 -6.907 -7.346 -4.143 1.00 15.00 C ATOM 173 O ARG A 17 -7.567 -7.989 -4.959 1.00 15.00 O ATOM 174 CB ARG A 17 -5.011 -8.651 -3.131 1.00 15.00 C ATOM 175 CG ARG A 17 -5.496 -10.013 -3.575 1.00 15.00 C ATOM 176 CD ARG A 17 -4.750 -11.117 -2.854 1.00 15.00 C ATOM 177 NE ARG A 17 -5.105 -12.449 -3.334 1.00 15.00 N ATOM 178 CZ ARG A 17 -5.542 -13.425 -2.539 1.00 15.00 C ATOM 179 NH1 ARG A 17 -5.826 -13.165 -1.265 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -5.721 -14.647 -3.022 1.00 15.00 N ATOM 0 H ARG A 17 -4.348 -6.362 -2.683 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.070 -7.729 -5.097 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -3.926 -8.681 -3.028 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.420 -8.437 -2.143 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.565 -10.104 -3.380 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.358 -10.119 -4.651 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -3.678 -10.965 -2.978 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -4.960 -11.053 -1.786 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.014 -12.643 -4.331 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.709 -12.220 -0.899 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.161 -13.911 -0.655 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -5.524 -14.841 -4.004 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -6.056 -15.393 -2.412 1.00 15.00 H new ATOM 194 N SER A 18 -7.468 -6.508 -3.282 1.00 15.00 N ATOM 195 CA SER A 18 -8.918 -6.362 -3.217 1.00 15.00 C ATOM 196 C SER A 18 -9.438 -5.489 -4.360 1.00 15.00 C ATOM 197 O SER A 18 -10.150 -5.969 -5.242 1.00 15.00 O ATOM 198 CB SER A 18 -9.338 -5.784 -1.860 1.00 15.00 C ATOM 199 OG SER A 18 -10.748 -5.670 -1.753 1.00 15.00 O ATOM 0 H SER A 18 -6.950 -5.925 -2.625 1.00 15.00 H new ATOM 0 HA SER A 18 -9.362 -7.352 -3.325 1.00 15.00 H new ATOM 0 HB2 SER A 18 -8.963 -6.423 -1.060 1.00 15.00 H new ATOM 0 HB3 SER A 18 -8.882 -4.803 -1.725 1.00 15.00 H new ATOM 0 HG SER A 18 -10.981 -5.300 -0.876 1.00 15.00 H new ATOM 205 N SER A 19 -9.055 -4.222 -4.363 1.00 15.00 N ATOM 206 CA SER A 19 -9.596 -3.263 -5.317 1.00 15.00 C ATOM 207 C SER A 19 -8.814 -3.249 -6.635 1.00 15.00 C ATOM 208 O SER A 19 -9.239 -2.622 -7.603 1.00 15.00 O ATOM 209 CB SER A 19 -9.600 -1.864 -4.700 1.00 15.00 C ATOM 210 OG SER A 19 -10.203 -1.865 -3.417 1.00 15.00 O ATOM 0 H SER A 19 -8.371 -3.832 -3.715 1.00 15.00 H new ATOM 0 HA SER A 19 -10.616 -3.571 -5.547 1.00 15.00 H new ATOM 0 HB2 SER A 19 -8.577 -1.496 -4.622 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.136 -1.178 -5.355 1.00 15.00 H new ATOM 0 HG SER A 19 -10.189 -0.957 -3.048 1.00 15.00 H new ATOM 216 N GLY A 20 -7.666 -3.923 -6.674 1.00 15.00 N ATOM 217 CA GLY A 20 -6.809 -3.838 -7.846 1.00 15.00 C ATOM 218 C GLY A 20 -6.267 -2.433 -7.995 1.00 15.00 C ATOM 219 O GLY A 20 -6.411 -1.793 -9.038 1.00 15.00 O ATOM 0 H GLY A 20 -7.317 -4.520 -5.924 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.985 -4.546 -7.755 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.371 -4.115 -8.738 1.00 15.00 H new ATOM 223 N ARG A 21 -5.644 -1.961 -6.931 1.00 15.00 N ATOM 224 CA ARG A 21 -5.280 -0.544 -6.793 1.00 15.00 C ATOM 225 C ARG A 21 -3.834 -0.404 -6.360 1.00 15.00 C ATOM 226 O ARG A 21 -3.318 -1.256 -5.665 1.00 15.00 O ATOM 227 CB ARG A 21 -6.192 0.156 -5.781 1.00 15.00 C ATOM 228 CG ARG A 21 -7.632 0.332 -6.245 1.00 15.00 C ATOM 229 CD ARG A 21 -7.760 1.345 -7.376 1.00 15.00 C ATOM 230 NE ARG A 21 -7.205 0.856 -8.638 1.00 15.00 N ATOM 231 CZ ARG A 21 -6.966 1.633 -9.693 1.00 15.00 C ATOM 232 NH1 ARG A 21 -7.257 2.927 -9.645 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -6.455 1.110 -10.801 1.00 15.00 N ATOM 0 H ARG A 21 -5.372 -2.538 -6.135 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.406 -0.070 -7.766 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.190 -0.416 -4.853 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.775 1.137 -5.552 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.024 -0.630 -6.577 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.245 0.653 -5.403 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.812 1.593 -7.518 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.251 2.266 -7.093 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.988 -0.138 -8.714 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.664 3.327 -8.800 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -7.074 3.521 -10.453 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -6.245 0.113 -10.845 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -6.272 1.705 -11.609 1.00 15.00 H new ATOM 247 N VAL A 22 -3.173 0.669 -6.729 1.00 15.00 N ATOM 248 CA VAL A 22 -1.770 0.791 -6.388 1.00 15.00 C ATOM 249 C VAL A 22 -1.610 1.453 -5.023 1.00 15.00 C ATOM 250 O VAL A 22 -1.592 2.676 -4.879 1.00 15.00 O ATOM 251 CB VAL A 22 -0.975 1.574 -7.453 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.667 0.685 -8.649 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.739 2.813 -7.902 1.00 15.00 C ATOM 0 H VAL A 22 -3.568 1.451 -7.251 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.360 -0.218 -6.352 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.036 1.895 -7.003 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.106 1.254 -9.390 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.075 -0.170 -8.324 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.599 0.334 -9.091 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.157 3.347 -8.653 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.696 2.515 -8.329 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -1.911 3.465 -7.045 1.00 15.00 H new ATOM 263 N TYR A 23 -1.494 0.594 -4.021 1.00 15.00 N ATOM 264 CA TYR A 23 -1.392 0.999 -2.630 1.00 15.00 C ATOM 265 C TYR A 23 0.077 1.194 -2.278 1.00 15.00 C ATOM 266 O TYR A 23 0.953 0.570 -2.885 1.00 15.00 O ATOM 267 CB TYR A 23 -2.051 -0.037 -1.703 1.00 15.00 C ATOM 268 CG TYR A 23 -1.249 -1.299 -1.418 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.053 -2.258 -2.397 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.702 -1.534 -0.156 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.341 -3.411 -2.138 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.013 -2.691 0.107 1.00 15.00 C ATOM 273 CZ TYR A 23 0.189 -3.622 -0.887 1.00 15.00 C ATOM 274 OH TYR A 23 0.897 -4.772 -0.631 1.00 15.00 O ATOM 0 H TYR A 23 -1.468 -0.417 -4.155 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.924 1.940 -2.488 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.273 0.448 -0.753 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.005 -0.330 -2.142 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.465 -2.101 -3.383 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.838 -0.803 0.627 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.200 -4.146 -2.916 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.430 -2.860 1.089 1.00 15.00 H new ATOM 0 HH TYR A 23 1.205 -4.767 0.299 1.00 15.00 H new ATOM 284 N TYR A 24 0.361 2.079 -1.345 1.00 15.00 N ATOM 285 CA TYR A 24 1.735 2.340 -0.957 1.00 15.00 C ATOM 286 C TYR A 24 2.138 1.395 0.165 1.00 15.00 C ATOM 287 O TYR A 24 1.626 1.476 1.279 1.00 15.00 O ATOM 288 CB TYR A 24 1.923 3.788 -0.483 1.00 15.00 C ATOM 289 CG TYR A 24 1.758 4.850 -1.552 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.628 4.928 -2.636 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.745 5.796 -1.459 1.00 15.00 C ATOM 292 CE1 TYR A 24 2.488 5.915 -3.592 1.00 15.00 C ATOM 293 CE2 TYR A 24 0.602 6.788 -2.409 1.00 15.00 C ATOM 294 CZ TYR A 24 1.475 6.844 -3.473 1.00 15.00 C ATOM 295 OH TYR A 24 1.335 7.831 -4.421 1.00 15.00 O ATOM 0 H TYR A 24 -0.336 2.628 -0.842 1.00 15.00 H new ATOM 0 HA TYR A 24 2.364 2.180 -1.833 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.208 3.986 0.315 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.919 3.884 -0.050 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.425 4.205 -2.731 1.00 15.00 H new ATOM 0 HD2 TYR A 24 0.056 5.755 -0.628 1.00 15.00 H new ATOM 0 HE1 TYR A 24 3.169 5.959 -4.429 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -0.190 7.516 -2.318 1.00 15.00 H new ATOM 0 HH TYR A 24 0.573 8.401 -4.189 1.00 15.00 H new ATOM 305 N PHE A 25 3.021 0.467 -0.160 1.00 15.00 N ATOM 306 CA PHE A 25 3.543 -0.472 0.814 1.00 15.00 C ATOM 307 C PHE A 25 4.994 -0.141 1.114 1.00 15.00 C ATOM 308 O PHE A 25 5.800 0.021 0.201 1.00 15.00 O ATOM 309 CB PHE A 25 3.440 -1.913 0.291 1.00 15.00 C ATOM 310 CG PHE A 25 4.263 -2.888 1.086 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.765 -3.470 2.242 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.559 -3.192 0.695 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.543 -4.329 2.991 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.335 -4.056 1.434 1.00 15.00 C ATOM 315 CZ PHE A 25 5.832 -4.624 2.585 1.00 15.00 C ATOM 0 H PHE A 25 3.394 0.344 -1.101 1.00 15.00 H new ATOM 0 HA PHE A 25 2.951 -0.391 1.726 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.396 -2.227 0.311 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.761 -1.939 -0.750 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.757 -3.248 2.560 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.964 -2.745 -0.201 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.146 -4.770 3.893 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.339 -4.289 1.112 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.443 -5.297 3.168 1.00 15.00 H new ATOM 325 N ASN A 26 5.335 -0.058 2.383 1.00 15.00 N ATOM 326 CA ASN A 26 6.714 0.177 2.760 1.00 15.00 C ATOM 327 C ASN A 26 7.154 -0.842 3.798 1.00 15.00 C ATOM 328 O ASN A 26 6.517 -0.997 4.834 1.00 15.00 O ATOM 329 CB ASN A 26 6.897 1.583 3.315 1.00 15.00 C ATOM 330 CG ASN A 26 8.356 1.985 3.350 1.00 15.00 C ATOM 331 OD1 ASN A 26 9.246 1.137 3.387 1.00 15.00 O ATOM 332 ND2 ASN A 26 8.614 3.278 3.365 1.00 15.00 N ATOM 0 H ASN A 26 4.685 -0.149 3.164 1.00 15.00 H new ATOM 0 HA ASN A 26 7.329 0.074 1.866 1.00 15.00 H new ATOM 0 HB2 ASN A 26 6.339 2.291 2.703 1.00 15.00 H new ATOM 0 HB3 ASN A 26 6.481 1.634 4.321 1.00 15.00 H new ATOM 0 HD21 ASN A 26 9.579 3.605 3.409 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.848 3.951 3.333 1.00 15.00 H new ATOM 339 N HIS A 27 8.260 -1.519 3.530 1.00 15.00 N ATOM 340 CA HIS A 27 8.767 -2.536 4.448 1.00 15.00 C ATOM 341 C HIS A 27 9.752 -1.951 5.457 1.00 15.00 C ATOM 342 O HIS A 27 10.268 -2.677 6.305 1.00 15.00 O ATOM 343 CB HIS A 27 9.400 -3.725 3.702 1.00 15.00 C ATOM 344 CG HIS A 27 10.062 -3.378 2.406 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.377 -2.981 2.296 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.565 -3.379 1.150 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.657 -2.749 1.027 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.573 -2.983 0.313 1.00 15.00 N ATOM 0 H HIS A 27 8.823 -1.386 2.690 1.00 15.00 H new ATOM 0 HA HIS A 27 7.904 -2.910 4.998 1.00 15.00 H new ATOM 0 HB2 HIS A 27 10.136 -4.194 4.355 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.626 -4.468 3.510 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.559 -3.643 0.860 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.611 -2.423 0.640 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.498 -2.885 -0.699 1.00 15.00 H new ATOM 357 N ILE A 28 10.008 -0.645 5.386 1.00 15.00 N ATOM 358 CA ILE A 28 10.797 -0.002 6.429 1.00 15.00 C ATOM 359 C ILE A 28 9.927 0.176 7.669 1.00 15.00 C ATOM 360 O ILE A 28 10.365 -0.057 8.793 1.00 15.00 O ATOM 361 CB ILE A 28 11.418 1.365 6.004 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.362 2.481 5.873 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.188 1.207 4.700 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.954 3.873 5.841 1.00 15.00 C ATOM 0 H ILE A 28 9.690 -0.028 4.638 1.00 15.00 H new ATOM 0 HA ILE A 28 11.644 -0.656 6.637 1.00 15.00 H new ATOM 0 HB ILE A 28 12.102 1.668 6.797 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.785 2.319 4.962 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.665 2.410 6.708 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.617 2.167 4.412 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.987 0.478 4.835 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.512 0.863 3.917 1.00 15.00 H new ATOM 0 HD11 ILE A 28 10.153 4.607 5.748 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.507 4.055 6.763 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.629 3.962 4.990 1.00 15.00 H new ATOM 376 N THR A 29 8.689 0.595 7.440 1.00 15.00 N ATOM 377 CA THR A 29 7.697 0.715 8.492 1.00 15.00 C ATOM 378 C THR A 29 6.899 -0.578 8.656 1.00 15.00 C ATOM 379 O THR A 29 6.289 -0.804 9.702 1.00 15.00 O ATOM 380 CB THR A 29 6.735 1.877 8.192 1.00 15.00 C ATOM 381 OG1 THR A 29 6.351 1.842 6.811 1.00 15.00 O ATOM 382 CG2 THR A 29 7.378 3.217 8.513 1.00 15.00 C ATOM 0 H THR A 29 8.347 0.861 6.516 1.00 15.00 H new ATOM 0 HA THR A 29 8.228 0.913 9.423 1.00 15.00 H new ATOM 0 HB THR A 29 5.853 1.762 8.822 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.737 2.582 6.623 1.00 15.00 H new ATOM 0 HG21 THR A 29 6.675 4.020 8.291 1.00 15.00 H new ATOM 0 HG22 THR A 29 7.644 3.249 9.570 1.00 15.00 H new ATOM 0 HG23 THR A 29 8.276 3.344 7.909 1.00 15.00 H new ATOM 390 N ASN A 30 6.905 -1.409 7.600 1.00 15.00 N ATOM 391 CA ASN A 30 6.077 -2.627 7.524 1.00 15.00 C ATOM 392 C ASN A 30 4.609 -2.228 7.333 1.00 15.00 C ATOM 393 O ASN A 30 3.693 -3.049 7.400 1.00 15.00 O ATOM 394 CB ASN A 30 6.267 -3.503 8.782 1.00 15.00 C ATOM 395 CG ASN A 30 5.527 -4.832 8.723 1.00 15.00 C ATOM 396 OD1 ASN A 30 4.392 -4.950 9.188 1.00 15.00 O ATOM 397 ND2 ASN A 30 6.167 -5.848 8.159 1.00 15.00 N ATOM 0 H ASN A 30 7.484 -1.256 6.774 1.00 15.00 H new ATOM 0 HA ASN A 30 6.392 -3.225 6.669 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.331 -3.696 8.922 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.927 -2.947 9.655 1.00 15.00 H new ATOM 0 HD21 ASN A 30 5.720 -6.763 8.100 1.00 15.00 H new ATOM 0 HD22 ASN A 30 7.106 -5.714 7.784 1.00 15.00 H new ATOM 404 N ALA A 31 4.405 -0.959 7.006 1.00 15.00 N ATOM 405 CA ALA A 31 3.069 -0.407 6.880 1.00 15.00 C ATOM 406 C ALA A 31 2.542 -0.556 5.459 1.00 15.00 C ATOM 407 O ALA A 31 3.285 -0.412 4.484 1.00 15.00 O ATOM 408 CB ALA A 31 3.066 1.054 7.293 1.00 15.00 C ATOM 0 H ALA A 31 5.154 -0.292 6.823 1.00 15.00 H new ATOM 0 HA ALA A 31 2.408 -0.966 7.543 1.00 15.00 H new ATOM 0 HB1 ALA A 31 2.058 1.458 7.194 1.00 15.00 H new ATOM 0 HB2 ALA A 31 3.391 1.140 8.330 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.746 1.615 6.652 1.00 15.00 H new ATOM 414 N SER A 32 1.261 -0.865 5.355 1.00 15.00 N ATOM 415 CA SER A 32 0.593 -0.999 4.074 1.00 15.00 C ATOM 416 C SER A 32 -0.552 0.002 3.989 1.00 15.00 C ATOM 417 O SER A 32 -1.555 -0.130 4.691 1.00 15.00 O ATOM 418 CB SER A 32 0.072 -2.427 3.912 1.00 15.00 C ATOM 419 OG SER A 32 1.127 -3.365 4.019 1.00 15.00 O ATOM 0 H SER A 32 0.655 -1.030 6.158 1.00 15.00 H new ATOM 0 HA SER A 32 1.299 -0.793 3.269 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.681 -2.632 4.673 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.417 -2.532 2.943 1.00 15.00 H new ATOM 0 HG SER A 32 0.770 -4.272 3.914 1.00 15.00 H new ATOM 425 N GLN A 33 -0.396 1.017 3.155 1.00 15.00 N ATOM 426 CA GLN A 33 -1.372 2.091 3.089 1.00 15.00 C ATOM 427 C GLN A 33 -1.930 2.281 1.688 1.00 15.00 C ATOM 428 O GLN A 33 -1.254 2.796 0.804 1.00 15.00 O ATOM 429 CB GLN A 33 -0.760 3.403 3.565 1.00 15.00 C ATOM 430 CG GLN A 33 -0.372 3.398 5.035 1.00 15.00 C ATOM 431 CD GLN A 33 -0.368 4.785 5.647 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.265 5.641 5.184 1.00 15.00 O flip ATOM 433 NE2 GLN A 33 0.423 5.081 6.544 1.00 15.00 N flip ATOM 0 H GLN A 33 0.393 1.119 2.517 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.194 1.804 3.745 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.124 3.620 2.966 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.471 4.210 3.389 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -1.066 2.764 5.587 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.618 2.955 5.143 1.00 15.00 H new ATOM 0 HE21 GLN A 33 1.100 4.393 6.874 1.00 15.00 H new ATOM 0 HE22 GLN A 33 0.401 6.014 6.956 1.00 15.00 H new ATOM 442 N TRP A 34 -3.165 1.856 1.493 1.00 15.00 N ATOM 443 CA TRP A 34 -3.886 2.136 0.259 1.00 15.00 C ATOM 444 C TRP A 34 -4.304 3.582 0.279 1.00 15.00 C ATOM 445 O TRP A 34 -4.515 4.215 -0.758 1.00 15.00 O ATOM 446 CB TRP A 34 -5.145 1.284 0.138 1.00 15.00 C ATOM 447 CG TRP A 34 -4.919 -0.188 0.193 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.957 -0.860 0.884 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.715 -1.175 -0.445 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.101 -2.205 0.694 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.184 -2.425 -0.106 1.00 15.00 C ATOM 452 CE3 TRP A 34 -6.829 -1.113 -1.272 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.736 -3.614 -0.559 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.383 -2.294 -1.727 1.00 15.00 C ATOM 455 CH2 TRP A 34 -6.838 -3.531 -1.362 1.00 15.00 C ATOM 0 H TRP A 34 -3.694 1.313 2.175 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.231 1.910 -0.582 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.831 1.561 0.939 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.639 1.525 -0.803 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -3.193 -0.398 1.492 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.497 -2.927 1.086 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.254 -0.161 -1.554 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.311 -4.569 -0.287 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.248 -2.263 -2.373 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.299 -4.439 -1.723 1.00 15.00 H new ATOM 466 N GLU A 35 -4.464 4.071 1.492 1.00 15.00 N ATOM 467 CA GLU A 35 -4.823 5.436 1.734 1.00 15.00 C ATOM 468 C GLU A 35 -3.521 6.203 1.977 1.00 15.00 C ATOM 469 O GLU A 35 -2.574 5.643 2.524 1.00 15.00 O ATOM 470 CB GLU A 35 -5.800 5.487 2.923 1.00 15.00 C ATOM 471 CG GLU A 35 -5.140 5.539 4.297 1.00 15.00 C ATOM 472 CD GLU A 35 -4.755 4.177 4.836 1.00 15.00 C ATOM 473 OE1 GLU A 35 -3.858 3.532 4.264 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -5.351 3.753 5.847 1.00 15.00 O ATOM 0 H GLU A 35 -4.345 3.518 2.341 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.339 5.899 0.892 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.440 6.362 2.811 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.447 4.611 2.880 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.248 6.163 4.239 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -5.820 6.020 5.000 1.00 15.00 H new ATOM 481 N ARG A 36 -3.464 7.468 1.591 1.00 15.00 N ATOM 482 CA ARG A 36 -2.169 8.137 1.449 1.00 15.00 C ATOM 483 C ARG A 36 -1.478 8.386 2.791 1.00 15.00 C ATOM 484 O ARG A 36 -2.050 8.986 3.700 1.00 15.00 O ATOM 485 CB ARG A 36 -2.303 9.441 0.660 1.00 15.00 C ATOM 486 CG ARG A 36 -2.586 9.214 -0.818 1.00 15.00 C ATOM 487 CD ARG A 36 -4.075 9.192 -1.112 1.00 15.00 C ATOM 488 NE ARG A 36 -4.647 10.533 -1.048 1.00 15.00 N ATOM 489 CZ ARG A 36 -5.946 10.797 -0.965 1.00 15.00 C ATOM 490 NH1 ARG A 36 -6.830 9.810 -0.890 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -6.362 12.055 -0.944 1.00 15.00 N ATOM 0 H ARG A 36 -4.276 8.046 1.373 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.532 7.453 0.888 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.106 10.039 1.091 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.384 10.019 0.764 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -2.112 10.002 -1.404 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -2.140 8.271 -1.132 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -4.246 8.768 -2.101 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.580 8.544 -0.396 1.00 15.00 H new ATOM 0 HE ARG A 36 -4.003 11.324 -1.068 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -6.514 8.840 -0.896 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -7.826 10.021 -0.826 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -5.685 12.817 -0.992 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -7.359 12.262 -0.880 1.00 15.00 H new ATOM 505 N PRO A 37 -0.213 7.916 2.901 1.00 15.00 N ATOM 506 CA PRO A 37 0.602 8.017 4.125 1.00 15.00 C ATOM 507 C PRO A 37 0.659 9.439 4.684 1.00 15.00 C ATOM 508 O PRO A 37 0.156 9.710 5.776 1.00 15.00 O ATOM 509 CB PRO A 37 1.996 7.569 3.655 1.00 15.00 C ATOM 510 CG PRO A 37 1.736 6.683 2.491 1.00 15.00 C ATOM 511 CD PRO A 37 0.516 7.232 1.815 1.00 15.00 C ATOM 0 HA PRO A 37 0.190 7.417 4.936 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.612 8.423 3.373 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.529 7.039 4.445 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.588 6.673 1.811 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.574 5.654 2.813 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.780 7.922 1.014 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.084 6.439 1.368 1.00 15.00 H new