USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 142:sc= -0.17 (180deg=-2.26!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0259 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= -0.728 X(o=-0.73,f=-0.87) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000376) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.523 5.691 3.866 1.00 0.00 N ATOM 2 CA GLU A 1 11.622 5.813 2.680 1.00 0.00 C ATOM 3 C GLU A 1 10.439 4.846 2.811 1.00 0.00 C ATOM 4 O GLU A 1 10.582 3.647 2.652 1.00 0.00 O ATOM 5 CB GLU A 1 12.493 5.449 1.472 1.00 0.00 C ATOM 6 CG GLU A 1 12.239 6.450 0.341 1.00 0.00 C ATOM 7 CD GLU A 1 12.691 5.850 -0.993 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.856 6.000 -1.325 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.863 5.253 -1.663 1.00 0.00 O ATOM 0 H1 GLU A 1 13.320 6.351 3.766 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.992 5.919 4.730 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.885 4.718 3.929 1.00 0.00 H new ATOM 0 HA GLU A 1 11.201 6.814 2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.546 5.460 1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.264 4.438 1.136 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.179 6.702 0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.779 7.377 0.535 1.00 0.00 H new ATOM 18 N CYS A 2 9.269 5.362 3.099 1.00 0.00 N ATOM 19 CA CYS A 2 8.069 4.479 3.239 1.00 0.00 C ATOM 20 C CYS A 2 7.547 4.062 1.860 1.00 0.00 C ATOM 21 O CYS A 2 7.668 4.792 0.894 1.00 0.00 O ATOM 22 CB CYS A 2 7.022 5.320 3.981 1.00 0.00 C ATOM 23 SG CYS A 2 6.592 6.782 3.000 1.00 0.00 S ATOM 0 H CYS A 2 9.093 6.356 3.243 1.00 0.00 H new ATOM 0 HA CYS A 2 8.303 3.562 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.130 4.722 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.411 5.625 4.952 1.00 0.00 H new ATOM 28 N ARG A 3 6.965 2.893 1.766 1.00 0.00 N ATOM 29 CA ARG A 3 6.428 2.424 0.454 1.00 0.00 C ATOM 30 C ARG A 3 5.128 3.168 0.122 1.00 0.00 C ATOM 31 O ARG A 3 4.375 3.536 1.005 1.00 0.00 O ATOM 32 CB ARG A 3 6.162 0.929 0.641 1.00 0.00 C ATOM 33 CG ARG A 3 6.404 0.193 -0.679 1.00 0.00 C ATOM 34 CD ARG A 3 6.895 -1.228 -0.390 1.00 0.00 C ATOM 35 NE ARG A 3 8.336 -1.230 -0.773 1.00 0.00 N ATOM 36 CZ ARG A 3 8.835 -2.239 -1.438 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.524 -2.409 -2.697 1.00 0.00 N ATOM 38 NH2 ARG A 3 9.643 -3.077 -0.845 1.00 0.00 N ATOM 0 H ARG A 3 6.839 2.243 2.542 1.00 0.00 H new ATOM 0 HA ARG A 3 7.120 2.610 -0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.814 0.528 1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.136 0.771 0.974 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.484 0.159 -1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.141 0.729 -1.277 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.767 -1.482 0.662 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.333 -1.963 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 3 8.933 -0.444 -0.516 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.893 -1.755 -3.159 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.913 -3.196 -3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.885 -2.944 0.137 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.032 -3.864 -1.364 1.00 0.00 H new ATOM 52 N LYS A 4 4.865 3.397 -1.139 1.00 0.00 N ATOM 53 CA LYS A 4 3.618 4.125 -1.526 1.00 0.00 C ATOM 54 C LYS A 4 2.781 3.285 -2.498 1.00 0.00 C ATOM 55 O LYS A 4 3.060 2.122 -2.726 1.00 0.00 O ATOM 56 CB LYS A 4 4.105 5.415 -2.199 1.00 0.00 C ATOM 57 CG LYS A 4 3.979 6.579 -1.215 1.00 0.00 C ATOM 58 CD LYS A 4 5.086 7.602 -1.483 1.00 0.00 C ATOM 59 CE LYS A 4 5.474 8.288 -0.169 1.00 0.00 C ATOM 60 NZ LYS A 4 6.753 8.994 -0.460 1.00 0.00 N ATOM 0 H LYS A 4 5.459 3.112 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 4 2.979 4.330 -0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.142 5.304 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.517 5.616 -3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.002 7.051 -1.318 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.050 6.212 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.955 7.108 -1.919 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.744 8.343 -2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.702 8.987 0.153 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.599 7.561 0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.080 9.487 0.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.471 8.303 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.602 9.686 -1.222 1.00 0.00 H new ATOM 74 N MET A 5 1.752 3.873 -3.070 1.00 0.00 N ATOM 75 CA MET A 5 0.877 3.128 -4.031 1.00 0.00 C ATOM 76 C MET A 5 1.726 2.362 -5.053 1.00 0.00 C ATOM 77 O MET A 5 2.778 2.820 -5.465 1.00 0.00 O ATOM 78 CB MET A 5 0.041 4.206 -4.731 1.00 0.00 C ATOM 79 CG MET A 5 -1.431 4.054 -4.341 1.00 0.00 C ATOM 80 SD MET A 5 -2.245 2.911 -5.488 1.00 0.00 S ATOM 81 CE MET A 5 -3.938 3.142 -4.888 1.00 0.00 C ATOM 0 H MET A 5 1.481 4.843 -2.910 1.00 0.00 H new ATOM 0 HA MET A 5 0.254 2.391 -3.525 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.400 5.196 -4.452 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.151 4.120 -5.812 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.511 3.680 -3.320 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.927 5.024 -4.365 1.00 0.00 H new ATOM 0 HE1 MET A 5 -4.628 3.132 -5.732 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.194 2.335 -4.201 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.013 4.098 -4.369 1.00 0.00 H new ATOM 91 N PHE A 6 1.276 1.197 -5.459 1.00 0.00 N ATOM 92 CA PHE A 6 2.044 0.374 -6.452 1.00 0.00 C ATOM 93 C PHE A 6 3.455 0.077 -5.919 1.00 0.00 C ATOM 94 O PHE A 6 4.435 0.171 -6.637 1.00 0.00 O ATOM 95 CB PHE A 6 2.111 1.223 -7.733 1.00 0.00 C ATOM 96 CG PHE A 6 0.723 1.667 -8.141 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.306 0.726 -8.277 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.468 3.023 -8.385 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.589 1.141 -8.657 1.00 0.00 C ATOM 100 CE2 PHE A 6 -0.815 3.436 -8.764 1.00 0.00 C ATOM 101 CZ PHE A 6 -1.842 2.497 -8.900 1.00 0.00 C ATOM 0 H PHE A 6 0.402 0.777 -5.143 1.00 0.00 H new ATOM 0 HA PHE A 6 1.567 -0.588 -6.638 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.745 2.094 -7.568 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.567 0.645 -8.537 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.110 -0.319 -8.089 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.261 3.749 -8.281 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.382 0.416 -8.762 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.012 4.481 -8.952 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.831 2.817 -9.193 1.00 0.00 H new ATOM 111 N GLY A 7 3.563 -0.282 -4.661 1.00 0.00 N ATOM 112 CA GLY A 7 4.901 -0.585 -4.072 1.00 0.00 C ATOM 113 C GLY A 7 5.110 -2.100 -4.019 1.00 0.00 C ATOM 114 O GLY A 7 5.465 -2.719 -5.003 1.00 0.00 O ATOM 0 H GLY A 7 2.778 -0.378 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.686 -0.121 -4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.972 -0.163 -3.069 1.00 0.00 H new ATOM 118 N GLY A 8 4.891 -2.700 -2.874 1.00 0.00 N ATOM 119 CA GLY A 8 5.076 -4.178 -2.750 1.00 0.00 C ATOM 120 C GLY A 8 5.438 -4.529 -1.304 1.00 0.00 C ATOM 121 O GLY A 8 6.559 -4.333 -0.875 1.00 0.00 O ATOM 0 H GLY A 8 4.592 -2.229 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.162 -4.695 -3.043 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.863 -4.514 -3.425 1.00 0.00 H new ATOM 125 N CYS A 9 4.495 -5.038 -0.550 1.00 0.00 N ATOM 126 CA CYS A 9 4.779 -5.395 0.877 1.00 0.00 C ATOM 127 C CYS A 9 3.789 -6.457 1.379 1.00 0.00 C ATOM 128 O CYS A 9 2.966 -6.955 0.632 1.00 0.00 O ATOM 129 CB CYS A 9 4.598 -4.088 1.650 1.00 0.00 C ATOM 130 SG CYS A 9 2.994 -3.357 1.241 1.00 0.00 S ATOM 0 H CYS A 9 3.541 -5.222 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 9 5.777 -5.816 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.660 -4.276 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.400 -3.393 1.401 1.00 0.00 H new ATOM 135 N SER A 10 3.865 -6.802 2.643 1.00 0.00 N ATOM 136 CA SER A 10 2.933 -7.827 3.207 1.00 0.00 C ATOM 137 C SER A 10 2.191 -7.261 4.425 1.00 0.00 C ATOM 138 O SER A 10 0.975 -7.272 4.478 1.00 0.00 O ATOM 139 CB SER A 10 3.819 -9.008 3.615 1.00 0.00 C ATOM 140 OG SER A 10 4.929 -8.539 4.374 1.00 0.00 O ATOM 0 H SER A 10 4.534 -6.416 3.309 1.00 0.00 H new ATOM 0 HA SER A 10 2.174 -8.126 2.485 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.241 -9.722 4.202 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.170 -9.535 2.728 1.00 0.00 H new ATOM 0 HG SER A 10 5.492 -9.298 4.634 1.00 0.00 H new ATOM 146 N VAL A 11 2.910 -6.764 5.401 1.00 0.00 N ATOM 147 CA VAL A 11 2.243 -6.193 6.615 1.00 0.00 C ATOM 148 C VAL A 11 1.820 -4.742 6.348 1.00 0.00 C ATOM 149 O VAL A 11 2.513 -4.003 5.675 1.00 0.00 O ATOM 150 CB VAL A 11 3.283 -6.265 7.747 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.641 -7.728 8.023 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.553 -5.498 7.354 1.00 0.00 C ATOM 0 H VAL A 11 3.929 -6.728 5.411 1.00 0.00 H new ATOM 0 HA VAL A 11 1.341 -6.745 6.880 1.00 0.00 H new ATOM 0 HB VAL A 11 2.857 -5.813 8.643 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.378 -7.777 8.825 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.744 -8.272 8.320 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.056 -8.177 7.121 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.280 -5.558 8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.979 -5.937 6.452 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.304 -4.454 7.166 1.00 0.00 H new ATOM 162 N ASP A 12 0.684 -4.335 6.862 1.00 0.00 N ATOM 163 CA ASP A 12 0.200 -2.937 6.635 1.00 0.00 C ATOM 164 C ASP A 12 1.220 -1.892 7.128 1.00 0.00 C ATOM 165 O ASP A 12 1.149 -0.735 6.760 1.00 0.00 O ATOM 166 CB ASP A 12 -1.106 -2.828 7.432 1.00 0.00 C ATOM 167 CG ASP A 12 -2.089 -1.922 6.684 1.00 0.00 C ATOM 168 OD1 ASP A 12 -1.963 -0.714 6.806 1.00 0.00 O ATOM 169 OD2 ASP A 12 -2.949 -2.452 6.000 1.00 0.00 O ATOM 0 H ASP A 12 0.068 -4.915 7.432 1.00 0.00 H new ATOM 0 HA ASP A 12 0.057 -2.739 5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.542 -3.817 7.573 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.906 -2.424 8.424 1.00 0.00 H new ATOM 174 N SER A 13 2.166 -2.285 7.953 1.00 0.00 N ATOM 175 CA SER A 13 3.183 -1.308 8.461 1.00 0.00 C ATOM 176 C SER A 13 4.405 -1.234 7.528 1.00 0.00 C ATOM 177 O SER A 13 5.500 -0.921 7.956 1.00 0.00 O ATOM 178 CB SER A 13 3.594 -1.846 9.834 1.00 0.00 C ATOM 179 OG SER A 13 2.796 -1.230 10.835 1.00 0.00 O ATOM 0 H SER A 13 2.276 -3.240 8.295 1.00 0.00 H new ATOM 0 HA SER A 13 2.777 -0.298 8.512 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.468 -2.928 9.866 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.649 -1.642 10.017 1.00 0.00 H new ATOM 0 HG SER A 13 3.054 -1.573 11.716 1.00 0.00 H new ATOM 185 N ASP A 14 4.227 -1.502 6.257 1.00 0.00 N ATOM 186 CA ASP A 14 5.379 -1.429 5.303 1.00 0.00 C ATOM 187 C ASP A 14 5.199 -0.258 4.323 1.00 0.00 C ATOM 188 O ASP A 14 6.013 -0.050 3.446 1.00 0.00 O ATOM 189 CB ASP A 14 5.359 -2.766 4.552 1.00 0.00 C ATOM 190 CG ASP A 14 6.403 -3.724 5.143 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.679 -3.625 6.330 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.907 -4.547 4.397 1.00 0.00 O ATOM 0 H ASP A 14 3.335 -1.768 5.839 1.00 0.00 H new ATOM 0 HA ASP A 14 6.325 -1.262 5.818 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.367 -3.213 4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.565 -2.600 3.495 1.00 0.00 H new ATOM 197 N CYS A 15 4.140 0.506 4.468 1.00 0.00 N ATOM 198 CA CYS A 15 3.907 1.661 3.547 1.00 0.00 C ATOM 199 C CYS A 15 3.746 2.953 4.354 1.00 0.00 C ATOM 200 O CYS A 15 3.803 2.949 5.570 1.00 0.00 O ATOM 201 CB CYS A 15 2.604 1.331 2.809 1.00 0.00 C ATOM 202 SG CYS A 15 2.630 -0.388 2.243 1.00 0.00 S ATOM 0 H CYS A 15 3.427 0.377 5.186 1.00 0.00 H new ATOM 0 HA CYS A 15 4.739 1.811 2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.752 1.492 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.479 2.001 1.958 1.00 0.00 H new ATOM 207 N CYS A 16 3.533 4.057 3.684 1.00 0.00 N ATOM 208 CA CYS A 16 3.352 5.354 4.405 1.00 0.00 C ATOM 209 C CYS A 16 1.919 5.452 4.946 1.00 0.00 C ATOM 210 O CYS A 16 1.136 4.530 4.816 1.00 0.00 O ATOM 211 CB CYS A 16 3.607 6.439 3.352 1.00 0.00 C ATOM 212 SG CYS A 16 4.946 7.520 3.911 1.00 0.00 S ATOM 0 H CYS A 16 3.477 4.116 2.667 1.00 0.00 H new ATOM 0 HA CYS A 16 4.026 5.454 5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.869 5.981 2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.700 7.021 3.187 1.00 0.00 H new ATOM 217 N ALA A 17 1.569 6.560 5.553 1.00 0.00 N ATOM 218 CA ALA A 17 0.188 6.710 6.097 1.00 0.00 C ATOM 219 C ALA A 17 -0.846 6.605 4.969 1.00 0.00 C ATOM 220 O ALA A 17 -0.560 6.906 3.824 1.00 0.00 O ATOM 221 CB ALA A 17 0.150 8.104 6.730 1.00 0.00 C ATOM 0 H ALA A 17 2.180 7.364 5.694 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.051 5.930 6.820 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.838 8.285 7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.899 8.165 7.520 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.363 8.855 5.969 1.00 0.00 H new ATOM 227 N HIS A 18 -2.045 6.176 5.294 1.00 0.00 N ATOM 228 CA HIS A 18 -3.136 6.037 4.266 1.00 0.00 C ATOM 229 C HIS A 18 -2.829 4.907 3.265 1.00 0.00 C ATOM 230 O HIS A 18 -3.519 4.757 2.276 1.00 0.00 O ATOM 231 CB HIS A 18 -3.224 7.388 3.532 1.00 0.00 C ATOM 232 CG HIS A 18 -3.107 8.531 4.508 1.00 0.00 C ATOM 233 ND1 HIS A 18 -2.310 9.636 4.256 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.676 8.753 5.738 1.00 0.00 C ATOM 235 CE1 HIS A 18 -2.421 10.466 5.310 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.242 9.975 6.242 1.00 0.00 N ATOM 0 H HIS A 18 -2.320 5.912 6.240 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.079 5.780 4.749 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.431 7.456 2.788 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.171 7.456 2.996 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -1.742 9.792 3.423 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.357 8.081 6.238 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.909 11.413 5.392 1.00 0.00 H new ATOM 244 N LEU A 19 -1.813 4.110 3.511 1.00 0.00 N ATOM 245 CA LEU A 19 -1.487 2.996 2.565 1.00 0.00 C ATOM 246 C LEU A 19 -1.520 1.649 3.293 1.00 0.00 C ATOM 247 O LEU A 19 -0.910 1.478 4.332 1.00 0.00 O ATOM 248 CB LEU A 19 -0.072 3.291 2.056 1.00 0.00 C ATOM 249 CG LEU A 19 -0.153 4.146 0.792 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.066 5.066 0.718 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.186 3.241 -0.443 1.00 0.00 C ATOM 0 H LEU A 19 -1.199 4.184 4.322 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.207 2.936 1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.501 3.811 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.452 2.359 1.844 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.061 4.748 0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.008 5.676 -0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.086 5.715 1.594 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.975 4.465 0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.244 3.854 -1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.720 2.635 -0.475 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.057 2.588 -0.393 1.00 0.00 H new ATOM 263 N GLY A 20 -2.227 0.691 2.747 1.00 0.00 N ATOM 264 CA GLY A 20 -2.308 -0.654 3.392 1.00 0.00 C ATOM 265 C GLY A 20 -1.858 -1.724 2.394 1.00 0.00 C ATOM 266 O GLY A 20 -2.313 -1.760 1.266 1.00 0.00 O ATOM 0 H GLY A 20 -2.754 0.784 1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.678 -0.682 4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.329 -0.852 3.719 1.00 0.00 H new ATOM 270 N CYS A 21 -0.969 -2.595 2.800 1.00 0.00 N ATOM 271 CA CYS A 21 -0.485 -3.666 1.875 1.00 0.00 C ATOM 272 C CYS A 21 -1.646 -4.579 1.469 1.00 0.00 C ATOM 273 O CYS A 21 -2.246 -5.244 2.293 1.00 0.00 O ATOM 274 CB CYS A 21 0.565 -4.445 2.670 1.00 0.00 C ATOM 275 SG CYS A 21 1.987 -3.374 2.989 1.00 0.00 S ATOM 0 H CYS A 21 -0.557 -2.611 3.733 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.068 -3.256 0.955 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.140 -4.795 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.878 -5.328 2.114 1.00 0.00 H new ATOM 280 N LYS A 22 -1.969 -4.604 0.201 1.00 0.00 N ATOM 281 CA LYS A 22 -3.095 -5.462 -0.283 1.00 0.00 C ATOM 282 C LYS A 22 -2.808 -6.942 0.006 1.00 0.00 C ATOM 283 O LYS A 22 -1.709 -7.411 -0.211 1.00 0.00 O ATOM 284 CB LYS A 22 -3.164 -5.213 -1.793 1.00 0.00 C ATOM 285 CG LYS A 22 -4.536 -5.634 -2.328 1.00 0.00 C ATOM 286 CD LYS A 22 -5.553 -4.521 -2.066 1.00 0.00 C ATOM 287 CE LYS A 22 -6.953 -4.998 -2.466 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.083 -4.664 -3.914 1.00 0.00 N ATOM 0 H LYS A 22 -1.499 -4.064 -0.525 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.035 -5.222 0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.989 -4.158 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.379 -5.774 -2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.473 -5.839 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.859 -6.556 -1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.540 -4.244 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.286 -3.630 -2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.067 -6.069 -2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.722 -4.499 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.018 -4.963 -4.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.978 -3.638 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.343 -5.159 -4.452 1.00 0.00 H new ATOM 302 N PRO A 23 -3.816 -7.631 0.487 1.00 0.00 N ATOM 303 CA PRO A 23 -3.673 -9.076 0.806 1.00 0.00 C ATOM 304 C PRO A 23 -3.643 -9.925 -0.478 1.00 0.00 C ATOM 305 O PRO A 23 -3.248 -11.076 -0.453 1.00 0.00 O ATOM 306 CB PRO A 23 -4.919 -9.385 1.633 1.00 0.00 C ATOM 307 CG PRO A 23 -5.928 -8.361 1.221 1.00 0.00 C ATOM 308 CD PRO A 23 -5.169 -7.136 0.780 1.00 0.00 C ATOM 0 HA PRO A 23 -2.746 -9.303 1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.281 -10.395 1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.708 -9.323 2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.551 -8.740 0.411 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.594 -8.123 2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.625 -6.681 -0.099 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.154 -6.375 1.561 1.00 0.00 H new ATOM 316 N THR A 24 -4.058 -9.369 -1.595 1.00 0.00 N ATOM 317 CA THR A 24 -4.053 -10.147 -2.872 1.00 0.00 C ATOM 318 C THR A 24 -2.835 -9.766 -3.726 1.00 0.00 C ATOM 319 O THR A 24 -1.987 -10.592 -4.007 1.00 0.00 O ATOM 320 CB THR A 24 -5.356 -9.756 -3.586 1.00 0.00 C ATOM 321 OG1 THR A 24 -6.465 -10.035 -2.739 1.00 0.00 O ATOM 322 CG2 THR A 24 -5.491 -10.552 -4.889 1.00 0.00 C ATOM 0 H THR A 24 -4.399 -8.411 -1.674 1.00 0.00 H new ATOM 0 HA THR A 24 -3.992 -11.221 -2.697 1.00 0.00 H new ATOM 0 HB THR A 24 -5.335 -8.691 -3.816 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.296 -9.784 -3.194 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.416 -10.272 -5.392 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.644 -10.333 -5.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.509 -11.618 -4.664 1.00 0.00 H new ATOM 330 N LEU A 25 -2.746 -8.526 -4.143 1.00 0.00 N ATOM 331 CA LEU A 25 -1.587 -8.092 -4.988 1.00 0.00 C ATOM 332 C LEU A 25 -0.323 -7.886 -4.138 1.00 0.00 C ATOM 333 O LEU A 25 0.773 -7.844 -4.664 1.00 0.00 O ATOM 334 CB LEU A 25 -2.025 -6.770 -5.627 1.00 0.00 C ATOM 335 CG LEU A 25 -2.388 -7.008 -7.095 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.288 -5.874 -7.593 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.110 -7.053 -7.938 1.00 0.00 C ATOM 0 H LEU A 25 -3.426 -7.795 -3.935 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.334 -8.846 -5.734 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.882 -6.361 -5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.223 -6.035 -5.554 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.917 -7.957 -7.186 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.545 -6.046 -8.638 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.199 -5.844 -6.996 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.761 -4.924 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.369 -7.223 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.579 -6.106 -7.845 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.471 -7.863 -7.587 1.00 0.00 H new ATOM 349 N LYS A 26 -0.469 -7.752 -2.835 1.00 0.00 N ATOM 350 CA LYS A 26 0.716 -7.544 -1.938 1.00 0.00 C ATOM 351 C LYS A 26 1.400 -6.209 -2.255 1.00 0.00 C ATOM 352 O LYS A 26 2.601 -6.139 -2.442 1.00 0.00 O ATOM 353 CB LYS A 26 1.662 -8.729 -2.197 1.00 0.00 C ATOM 354 CG LYS A 26 0.920 -10.048 -1.960 1.00 0.00 C ATOM 355 CD LYS A 26 1.844 -11.032 -1.238 1.00 0.00 C ATOM 356 CE LYS A 26 1.050 -12.275 -0.821 1.00 0.00 C ATOM 357 NZ LYS A 26 1.006 -13.139 -2.036 1.00 0.00 N ATOM 0 H LYS A 26 -1.368 -7.778 -2.353 1.00 0.00 H new ATOM 0 HA LYS A 26 0.423 -7.503 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.036 -8.690 -3.220 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.528 -8.665 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.024 -9.871 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.594 -10.470 -2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.669 -11.318 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.282 -10.557 -0.360 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.532 -12.789 0.010 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.046 -12.008 -0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.492 -14.017 -1.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.520 -12.634 -2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.976 -13.370 -2.333 1.00 0.00 H new ATOM 371 N TYR A 27 0.635 -5.148 -2.308 1.00 0.00 N ATOM 372 CA TYR A 27 1.217 -3.800 -2.601 1.00 0.00 C ATOM 373 C TYR A 27 0.478 -2.724 -1.786 1.00 0.00 C ATOM 374 O TYR A 27 -0.669 -2.895 -1.420 1.00 0.00 O ATOM 375 CB TYR A 27 1.027 -3.596 -4.114 1.00 0.00 C ATOM 376 CG TYR A 27 -0.356 -3.059 -4.412 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.474 -3.895 -4.308 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.517 -1.723 -4.797 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.751 -3.396 -4.587 1.00 0.00 C ATOM 380 CE2 TYR A 27 -1.793 -1.223 -5.076 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.910 -2.059 -4.971 1.00 0.00 C ATOM 382 OH TYR A 27 -4.171 -1.566 -5.247 1.00 0.00 O ATOM 0 H TYR A 27 -0.374 -5.157 -2.160 1.00 0.00 H new ATOM 0 HA TYR A 27 2.270 -3.727 -2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.780 -2.904 -4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.175 -4.542 -4.635 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.351 -4.926 -4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.345 -1.078 -4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.613 -4.041 -4.506 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.916 -0.192 -5.372 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.105 -0.621 -5.497 1.00 0.00 H new ATOM 392 N CYS A 28 1.125 -1.622 -1.493 1.00 0.00 N ATOM 393 CA CYS A 28 0.450 -0.552 -0.689 1.00 0.00 C ATOM 394 C CYS A 28 -0.716 0.057 -1.473 1.00 0.00 C ATOM 395 O CYS A 28 -0.538 0.614 -2.541 1.00 0.00 O ATOM 396 CB CYS A 28 1.516 0.516 -0.420 1.00 0.00 C ATOM 397 SG CYS A 28 3.004 -0.255 0.264 1.00 0.00 S ATOM 0 H CYS A 28 2.084 -1.417 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 28 0.042 -0.956 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.760 1.040 -1.344 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.129 1.261 0.276 1.00 0.00 H new ATOM 402 N ALA A 29 -1.907 -0.036 -0.940 1.00 0.00 N ATOM 403 CA ALA A 29 -3.093 0.544 -1.632 1.00 0.00 C ATOM 404 C ALA A 29 -3.605 1.751 -0.844 1.00 0.00 C ATOM 405 O ALA A 29 -3.987 1.635 0.306 1.00 0.00 O ATOM 406 CB ALA A 29 -4.137 -0.575 -1.645 1.00 0.00 C ATOM 0 H ALA A 29 -2.108 -0.492 -0.050 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.863 0.888 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.042 -0.223 -2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.741 -1.436 -2.183 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.373 -0.864 -0.621 1.00 0.00 H new ATOM 412 N TRP A 30 -3.606 2.911 -1.449 1.00 0.00 N ATOM 413 CA TRP A 30 -4.087 4.128 -0.731 1.00 0.00 C ATOM 414 C TRP A 30 -5.596 4.025 -0.475 1.00 0.00 C ATOM 415 O TRP A 30 -6.388 3.987 -1.399 1.00 0.00 O ATOM 416 CB TRP A 30 -3.771 5.301 -1.663 1.00 0.00 C ATOM 417 CG TRP A 30 -3.801 6.574 -0.881 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.924 7.204 -0.471 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.683 7.378 -0.406 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.569 8.343 0.226 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.198 8.494 0.293 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.285 7.249 -0.512 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.359 9.450 0.865 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.438 8.210 0.064 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.975 9.307 0.751 1.00 0.00 C ATOM 0 H TRP A 30 -3.295 3.067 -2.408 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.608 4.251 0.240 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.791 5.164 -2.119 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.498 5.342 -2.474 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.934 6.871 -0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.238 8.993 0.640 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.862 6.407 -1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.777 10.295 1.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.633 8.103 -0.023 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.318 10.042 1.192 1.00 0.00 H new ATOM 436 N ASP A 31 -5.995 3.969 0.774 1.00 0.00 N ATOM 437 CA ASP A 31 -7.451 3.858 1.093 1.00 0.00 C ATOM 438 C ASP A 31 -7.865 4.918 2.122 1.00 0.00 C ATOM 439 O ASP A 31 -8.520 4.626 3.104 1.00 0.00 O ATOM 440 CB ASP A 31 -7.621 2.444 1.660 1.00 0.00 C ATOM 441 CG ASP A 31 -7.780 1.450 0.506 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.898 1.285 0.043 1.00 0.00 O ATOM 443 OD2 ASP A 31 -6.783 0.873 0.104 1.00 0.00 O ATOM 0 H ASP A 31 -5.375 3.995 1.584 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.079 4.024 0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.756 2.177 2.268 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.494 2.404 2.312 1.00 0.00 H new ATOM 448 N GLY A 32 -7.502 6.153 1.886 1.00 0.00 N ATOM 449 CA GLY A 32 -7.883 7.248 2.829 1.00 0.00 C ATOM 450 C GLY A 32 -9.250 7.790 2.412 1.00 0.00 C ATOM 451 O GLY A 32 -10.215 7.700 3.147 1.00 0.00 O ATOM 0 H GLY A 32 -6.956 6.451 1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.920 6.872 3.851 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.137 8.043 2.808 1.00 0.00 H new ATOM 455 N THR A 33 -9.338 8.334 1.224 1.00 0.00 N ATOM 456 CA THR A 33 -10.642 8.869 0.726 1.00 0.00 C ATOM 457 C THR A 33 -11.300 7.859 -0.233 1.00 0.00 C ATOM 458 O THR A 33 -12.412 8.061 -0.685 1.00 0.00 O ATOM 459 CB THR A 33 -10.284 10.165 -0.014 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.555 11.021 0.856 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.563 10.873 -0.468 1.00 0.00 C ATOM 0 H THR A 33 -8.558 8.431 0.574 1.00 0.00 H new ATOM 0 HA THR A 33 -11.352 9.046 1.534 1.00 0.00 H new ATOM 0 HB THR A 33 -9.676 9.924 -0.886 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.325 11.848 0.384 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.303 11.792 -0.993 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.123 10.219 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.175 11.112 0.402 1.00 0.00 H new ATOM 469 N PHE A 34 -10.625 6.773 -0.544 1.00 0.00 N ATOM 470 CA PHE A 34 -11.213 5.754 -1.470 1.00 0.00 C ATOM 471 C PHE A 34 -12.003 4.707 -0.674 1.00 0.00 C ATOM 472 O PHE A 34 -11.477 4.215 0.313 1.00 0.00 O ATOM 473 CB PHE A 34 -10.014 5.098 -2.169 1.00 0.00 C ATOM 474 CG PHE A 34 -9.203 6.150 -2.894 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.594 6.585 -4.167 1.00 0.00 C ATOM 476 CD2 PHE A 34 -8.059 6.688 -2.292 1.00 0.00 C ATOM 477 CE1 PHE A 34 -8.841 7.559 -4.836 1.00 0.00 C ATOM 478 CE2 PHE A 34 -7.308 7.661 -2.960 1.00 0.00 C ATOM 479 CZ PHE A 34 -7.697 8.096 -4.232 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.121 4.417 -1.069 1.00 0.00 O ATOM 0 H PHE A 34 -9.693 6.551 -0.195 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.903 6.203 -2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.390 4.586 -1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -10.361 4.343 -2.875 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -10.476 6.170 -4.633 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.756 6.352 -1.311 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -9.143 7.896 -5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.427 8.077 -2.494 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.115 8.846 -4.748 1.00 0.00 H new