USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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+ 142:sc= 0.0206 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -114:sc= -0.125 (180deg=-2.78!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.694 X(o=-0.69,f=-0.34) 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+ 180:sc= 0 (180deg=0) 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 12.504 5.044 3.017 1.00 0.00 N ATOM 2 CA GLU A 1 11.201 5.743 2.804 1.00 0.00 C ATOM 3 C GLU A 1 10.036 4.749 2.895 1.00 0.00 C ATOM 4 O GLU A 1 10.163 3.596 2.524 1.00 0.00 O ATOM 5 CB GLU A 1 11.289 6.338 1.395 1.00 0.00 C ATOM 6 CG GLU A 1 11.701 7.810 1.487 1.00 0.00 C ATOM 7 CD GLU A 1 10.474 8.667 1.811 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.199 8.853 2.984 1.00 0.00 O ATOM 9 OE2 GLU A 1 9.829 9.121 0.880 1.00 0.00 O ATOM 0 H1 GLU A 1 13.223 5.448 2.383 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.806 5.166 4.005 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.392 4.031 2.812 1.00 0.00 H new ATOM 0 HA GLU A 1 11.022 6.508 3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.014 5.783 0.799 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.327 6.249 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.461 7.938 2.258 1.00 0.00 H new ATOM 0 HG3 GLU A 1 12.145 8.134 0.546 1.00 0.00 H new ATOM 18 N CYS A 2 8.902 5.191 3.384 1.00 0.00 N ATOM 19 CA CYS A 2 7.719 4.278 3.499 1.00 0.00 C ATOM 20 C CYS A 2 7.240 3.848 2.104 1.00 0.00 C ATOM 21 O CYS A 2 7.557 4.475 1.109 1.00 0.00 O ATOM 22 CB CYS A 2 6.643 5.102 4.215 1.00 0.00 C ATOM 23 SG CYS A 2 6.293 6.608 3.271 1.00 0.00 S ATOM 0 H CYS A 2 8.744 6.145 3.709 1.00 0.00 H new ATOM 0 HA CYS A 2 7.956 3.364 4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.733 4.512 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.979 5.361 5.219 1.00 0.00 H new ATOM 28 N ARG A 3 6.485 2.779 2.024 1.00 0.00 N ATOM 29 CA ARG A 3 5.993 2.304 0.692 1.00 0.00 C ATOM 30 C ARG A 3 4.746 3.085 0.266 1.00 0.00 C ATOM 31 O ARG A 3 3.815 3.249 1.029 1.00 0.00 O ATOM 32 CB ARG A 3 5.658 0.823 0.886 1.00 0.00 C ATOM 33 CG ARG A 3 6.190 0.018 -0.301 1.00 0.00 C ATOM 34 CD ARG A 3 7.537 -0.612 0.066 1.00 0.00 C ATOM 35 NE ARG A 3 8.331 -0.600 -1.195 1.00 0.00 N ATOM 36 CZ ARG A 3 9.624 -0.784 -1.152 1.00 0.00 C ATOM 37 NH1 ARG A 3 10.106 -1.970 -0.891 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.433 0.221 -1.372 1.00 0.00 N ATOM 0 H ARG A 3 6.189 2.216 2.821 1.00 0.00 H new ATOM 0 HA ARG A 3 6.738 2.453 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.100 0.458 1.813 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.579 0.692 0.973 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.477 -0.759 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.305 0.666 -1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.036 -0.044 0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.408 -1.628 0.440 1.00 0.00 H new ATOM 0 HE ARG A 3 7.866 -0.448 -2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.473 -2.752 -0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.115 -2.114 -0.857 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.054 1.146 -1.576 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.443 0.080 -1.339 1.00 0.00 H new ATOM 52 N LYS A 4 4.727 3.565 -0.952 1.00 0.00 N ATOM 53 CA LYS A 4 3.545 4.339 -1.441 1.00 0.00 C ATOM 54 C LYS A 4 2.704 3.487 -2.400 1.00 0.00 C ATOM 55 O LYS A 4 2.886 2.286 -2.498 1.00 0.00 O ATOM 56 CB LYS A 4 4.137 5.549 -2.169 1.00 0.00 C ATOM 57 CG LYS A 4 3.507 6.831 -1.620 1.00 0.00 C ATOM 58 CD LYS A 4 4.360 8.035 -2.021 1.00 0.00 C ATOM 59 CE LYS A 4 3.765 9.310 -1.414 1.00 0.00 C ATOM 60 NZ LYS A 4 4.028 10.378 -2.420 1.00 0.00 N ATOM 0 H LYS A 4 5.481 3.454 -1.630 1.00 0.00 H new ATOM 0 HA LYS A 4 2.884 4.637 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.218 5.575 -2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.951 5.469 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.494 6.945 -2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.429 6.774 -0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.385 7.899 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.399 8.121 -3.107 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.697 9.197 -1.229 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.231 9.546 -0.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.648 11.282 -2.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.053 10.468 -2.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.566 10.130 -3.318 1.00 0.00 H new ATOM 74 N MET A 5 1.784 4.106 -3.101 1.00 0.00 N ATOM 75 CA MET A 5 0.916 3.348 -4.060 1.00 0.00 C ATOM 76 C MET A 5 1.774 2.514 -5.019 1.00 0.00 C ATOM 77 O MET A 5 2.763 2.985 -5.551 1.00 0.00 O ATOM 78 CB MET A 5 0.136 4.417 -4.833 1.00 0.00 C ATOM 79 CG MET A 5 -1.340 4.021 -4.905 1.00 0.00 C ATOM 80 SD MET A 5 -2.252 5.261 -5.858 1.00 0.00 S ATOM 81 CE MET A 5 -3.539 4.162 -6.496 1.00 0.00 C ATOM 0 H MET A 5 1.596 5.107 -3.051 1.00 0.00 H new ATOM 0 HA MET A 5 0.253 2.654 -3.544 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.240 5.384 -4.342 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.544 4.524 -5.838 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.442 3.041 -5.371 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.755 3.941 -3.900 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.440 4.076 -7.578 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.434 3.176 -6.042 1.00 0.00 H new ATOM 0 HE3 MET A 5 -4.520 4.570 -6.252 1.00 0.00 H new ATOM 91 N PHE A 6 1.397 1.274 -5.232 1.00 0.00 N ATOM 92 CA PHE A 6 2.173 0.374 -6.150 1.00 0.00 C ATOM 93 C PHE A 6 3.643 0.302 -5.708 1.00 0.00 C ATOM 94 O PHE A 6 4.550 0.439 -6.507 1.00 0.00 O ATOM 95 CB PHE A 6 2.052 1.001 -7.547 1.00 0.00 C ATOM 96 CG PHE A 6 0.595 1.231 -7.886 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.345 0.216 -7.673 1.00 0.00 C ATOM 98 CD2 PHE A 6 0.188 2.462 -8.414 1.00 0.00 C ATOM 99 CE1 PHE A 6 -1.692 0.431 -7.986 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.158 2.678 -8.728 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.098 1.662 -8.515 1.00 0.00 C ATOM 0 H PHE A 6 0.577 0.842 -4.805 1.00 0.00 H new ATOM 0 HA PHE A 6 1.790 -0.646 -6.139 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.595 1.946 -7.579 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.508 0.346 -8.289 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.031 -0.734 -7.267 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.913 3.245 -8.579 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.417 -0.352 -7.820 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.472 3.628 -9.135 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.137 1.828 -8.759 1.00 0.00 H new ATOM 111 N GLY A 7 3.877 0.088 -4.436 1.00 0.00 N ATOM 112 CA GLY A 7 5.278 0.008 -3.926 1.00 0.00 C ATOM 113 C GLY A 7 5.654 -1.453 -3.643 1.00 0.00 C ATOM 114 O GLY A 7 6.814 -1.817 -3.694 1.00 0.00 O ATOM 0 H GLY A 7 3.153 -0.035 -3.728 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.965 0.433 -4.658 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.376 0.600 -3.016 1.00 0.00 H new ATOM 118 N GLY A 8 4.689 -2.289 -3.340 1.00 0.00 N ATOM 119 CA GLY A 8 4.996 -3.721 -3.051 1.00 0.00 C ATOM 120 C GLY A 8 5.183 -3.903 -1.544 1.00 0.00 C ATOM 121 O GLY A 8 5.964 -3.209 -0.920 1.00 0.00 O ATOM 0 H GLY A 8 3.702 -2.038 -3.281 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.187 -4.358 -3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.899 -4.026 -3.581 1.00 0.00 H new ATOM 125 N CYS A 9 4.466 -4.827 -0.954 1.00 0.00 N ATOM 126 CA CYS A 9 4.594 -5.047 0.519 1.00 0.00 C ATOM 127 C CYS A 9 4.275 -6.503 0.891 1.00 0.00 C ATOM 128 O CYS A 9 4.065 -7.345 0.036 1.00 0.00 O ATOM 129 CB CYS A 9 3.566 -4.101 1.143 1.00 0.00 C ATOM 130 SG CYS A 9 1.909 -4.538 0.559 1.00 0.00 S ATOM 0 H CYS A 9 3.799 -5.437 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 9 5.608 -4.856 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.609 -4.167 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.797 -3.070 0.877 1.00 0.00 H new ATOM 135 N SER A 10 4.230 -6.791 2.170 1.00 0.00 N ATOM 136 CA SER A 10 3.918 -8.180 2.630 1.00 0.00 C ATOM 137 C SER A 10 2.869 -8.137 3.749 1.00 0.00 C ATOM 138 O SER A 10 1.881 -8.845 3.709 1.00 0.00 O ATOM 139 CB SER A 10 5.243 -8.732 3.155 1.00 0.00 C ATOM 140 OG SER A 10 5.022 -10.002 3.758 1.00 0.00 O ATOM 0 H SER A 10 4.397 -6.119 2.919 1.00 0.00 H new ATOM 0 HA SER A 10 3.510 -8.800 1.832 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.960 -8.825 2.339 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.674 -8.043 3.881 1.00 0.00 H new ATOM 0 HG SER A 10 5.872 -10.357 4.093 1.00 0.00 H new ATOM 146 N VAL A 11 3.080 -7.306 4.743 1.00 0.00 N ATOM 147 CA VAL A 11 2.098 -7.205 5.868 1.00 0.00 C ATOM 148 C VAL A 11 1.454 -5.813 5.880 1.00 0.00 C ATOM 149 O VAL A 11 1.972 -4.880 5.300 1.00 0.00 O ATOM 150 CB VAL A 11 2.909 -7.441 7.154 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.464 -8.868 7.157 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.073 -6.445 7.241 1.00 0.00 C ATOM 0 H VAL A 11 3.891 -6.693 4.823 1.00 0.00 H new ATOM 0 HA VAL A 11 1.291 -7.931 5.771 1.00 0.00 H new ATOM 0 HB VAL A 11 2.253 -7.298 8.013 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.038 -9.033 8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.639 -9.579 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.110 -9.009 6.291 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.638 -6.624 8.156 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.728 -6.574 6.379 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.682 -5.428 7.250 1.00 0.00 H new ATOM 162 N ASP A 12 0.322 -5.672 6.529 1.00 0.00 N ATOM 163 CA ASP A 12 -0.368 -4.345 6.576 1.00 0.00 C ATOM 164 C ASP A 12 0.584 -3.242 7.057 1.00 0.00 C ATOM 165 O ASP A 12 0.526 -2.120 6.587 1.00 0.00 O ATOM 166 CB ASP A 12 -1.530 -4.521 7.557 1.00 0.00 C ATOM 167 CG ASP A 12 -2.811 -4.831 6.776 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.922 -5.936 6.272 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.657 -3.958 6.693 1.00 0.00 O ATOM 0 H ASP A 12 -0.154 -6.422 7.030 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.713 -4.042 5.588 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.312 -5.329 8.255 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.662 -3.615 8.149 1.00 0.00 H new ATOM 174 N SER A 13 1.466 -3.552 7.975 1.00 0.00 N ATOM 175 CA SER A 13 2.427 -2.518 8.471 1.00 0.00 C ATOM 176 C SER A 13 3.682 -2.502 7.588 1.00 0.00 C ATOM 177 O SER A 13 4.790 -2.696 8.055 1.00 0.00 O ATOM 178 CB SER A 13 2.767 -2.938 9.904 1.00 0.00 C ATOM 179 OG SER A 13 1.659 -2.664 10.750 1.00 0.00 O ATOM 0 H SER A 13 1.562 -4.474 8.401 1.00 0.00 H new ATOM 0 HA SER A 13 2.008 -1.512 8.441 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.009 -4.000 9.936 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.648 -2.399 10.254 1.00 0.00 H new ATOM 0 HG SER A 13 1.873 -2.934 11.667 1.00 0.00 H new ATOM 185 N ASP A 14 3.509 -2.268 6.311 1.00 0.00 N ATOM 186 CA ASP A 14 4.677 -2.231 5.380 1.00 0.00 C ATOM 187 C ASP A 14 4.506 -1.101 4.351 1.00 0.00 C ATOM 188 O ASP A 14 5.074 -1.144 3.274 1.00 0.00 O ATOM 189 CB ASP A 14 4.656 -3.596 4.686 1.00 0.00 C ATOM 190 CG ASP A 14 6.086 -4.087 4.444 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.833 -3.386 3.781 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.409 -5.162 4.922 1.00 0.00 O ATOM 0 H ASP A 14 2.604 -2.100 5.872 1.00 0.00 H new ATOM 0 HA ASP A 14 5.618 -2.043 5.898 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.115 -4.316 5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.124 -3.522 3.738 1.00 0.00 H new ATOM 197 N CYS A 15 3.723 -0.094 4.669 1.00 0.00 N ATOM 198 CA CYS A 15 3.509 1.030 3.704 1.00 0.00 C ATOM 199 C CYS A 15 3.426 2.372 4.441 1.00 0.00 C ATOM 200 O CYS A 15 3.548 2.439 5.650 1.00 0.00 O ATOM 201 CB CYS A 15 2.173 0.725 3.023 1.00 0.00 C ATOM 202 SG CYS A 15 2.170 -0.973 2.393 1.00 0.00 S ATOM 0 H CYS A 15 3.225 -0.004 5.554 1.00 0.00 H new ATOM 0 HA CYS A 15 4.330 1.109 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.356 0.860 3.731 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.005 1.425 2.205 1.00 0.00 H new ATOM 207 N CYS A 16 3.207 3.438 3.712 1.00 0.00 N ATOM 208 CA CYS A 16 3.100 4.788 4.348 1.00 0.00 C ATOM 209 C CYS A 16 1.685 5.004 4.897 1.00 0.00 C ATOM 210 O CYS A 16 0.871 4.098 4.916 1.00 0.00 O ATOM 211 CB CYS A 16 3.393 5.779 3.217 1.00 0.00 C ATOM 212 SG CYS A 16 4.428 7.123 3.844 1.00 0.00 S ATOM 0 H CYS A 16 3.097 3.431 2.698 1.00 0.00 H new ATOM 0 HA CYS A 16 3.787 4.907 5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.897 5.270 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.460 6.179 2.819 1.00 0.00 H new ATOM 217 N ALA A 17 1.385 6.199 5.343 1.00 0.00 N ATOM 218 CA ALA A 17 0.027 6.477 5.885 1.00 0.00 C ATOM 219 C ALA A 17 -1.019 6.362 4.769 1.00 0.00 C ATOM 220 O ALA A 17 -0.725 6.586 3.608 1.00 0.00 O ATOM 221 CB ALA A 17 0.088 7.909 6.422 1.00 0.00 C ATOM 0 H ALA A 17 2.026 6.993 5.353 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.257 5.769 6.664 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.881 8.183 6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.848 7.974 7.200 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.340 8.591 5.610 1.00 0.00 H new ATOM 227 N HIS A 18 -2.233 6.010 5.119 1.00 0.00 N ATOM 228 CA HIS A 18 -3.330 5.869 4.100 1.00 0.00 C ATOM 229 C HIS A 18 -2.989 4.769 3.080 1.00 0.00 C ATOM 230 O HIS A 18 -3.425 4.810 1.947 1.00 0.00 O ATOM 231 CB HIS A 18 -3.452 7.239 3.405 1.00 0.00 C ATOM 232 CG HIS A 18 -3.367 8.352 4.421 1.00 0.00 C ATOM 233 ND1 HIS A 18 -2.738 9.555 4.143 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.820 8.455 5.714 1.00 0.00 C ATOM 235 CE1 HIS A 18 -2.827 10.322 5.244 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.477 9.700 6.232 1.00 0.00 N ATOM 0 H HIS A 18 -2.517 5.811 6.078 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.270 5.580 4.570 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.659 7.351 2.666 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.399 7.299 2.868 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.360 7.687 6.247 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.422 11.320 5.320 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.678 10.060 7.165 1.00 0.00 H new ATOM 244 N LEU A 19 -2.219 3.784 3.481 1.00 0.00 N ATOM 245 CA LEU A 19 -1.852 2.672 2.551 1.00 0.00 C ATOM 246 C LEU A 19 -1.988 1.328 3.275 1.00 0.00 C ATOM 247 O LEU A 19 -1.425 1.129 4.335 1.00 0.00 O ATOM 248 CB LEU A 19 -0.393 2.931 2.168 1.00 0.00 C ATOM 249 CG LEU A 19 -0.344 3.907 0.993 1.00 0.00 C ATOM 250 CD1 LEU A 19 0.776 4.927 1.214 1.00 0.00 C ATOM 251 CD2 LEU A 19 -0.083 3.134 -0.303 1.00 0.00 C ATOM 0 H LEU A 19 -1.827 3.704 4.419 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.496 2.635 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.151 3.341 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.096 1.995 1.898 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.298 4.430 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.807 5.621 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.588 5.480 2.134 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.731 4.408 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.048 3.830 -1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.869 2.609 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.884 2.412 -0.464 1.00 0.00 H new ATOM 263 N GLY A 20 -2.734 0.408 2.712 1.00 0.00 N ATOM 264 CA GLY A 20 -2.913 -0.922 3.365 1.00 0.00 C ATOM 265 C GLY A 20 -2.363 -2.020 2.456 1.00 0.00 C ATOM 266 O GLY A 20 -2.769 -2.151 1.316 1.00 0.00 O ATOM 0 H GLY A 20 -3.227 0.524 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.397 -0.939 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.969 -1.099 3.568 1.00 0.00 H new ATOM 270 N CYS A 21 -1.448 -2.815 2.956 1.00 0.00 N ATOM 271 CA CYS A 21 -0.873 -3.916 2.125 1.00 0.00 C ATOM 272 C CYS A 21 -1.977 -4.898 1.724 1.00 0.00 C ATOM 273 O CYS A 21 -2.698 -5.409 2.561 1.00 0.00 O ATOM 274 CB CYS A 21 0.160 -4.607 3.019 1.00 0.00 C ATOM 275 SG CYS A 21 1.170 -5.723 2.017 1.00 0.00 S ATOM 0 H CYS A 21 -1.076 -2.748 3.903 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.422 -3.543 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.792 -3.864 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.342 -5.164 3.810 1.00 0.00 H new ATOM 280 N LYS A 22 -2.122 -5.154 0.447 1.00 0.00 N ATOM 281 CA LYS A 22 -3.187 -6.095 -0.014 1.00 0.00 C ATOM 282 C LYS A 22 -2.765 -7.550 0.230 1.00 0.00 C ATOM 283 O LYS A 22 -1.728 -7.976 -0.240 1.00 0.00 O ATOM 284 CB LYS A 22 -3.339 -5.827 -1.516 1.00 0.00 C ATOM 285 CG LYS A 22 -4.077 -4.502 -1.735 1.00 0.00 C ATOM 286 CD LYS A 22 -5.490 -4.596 -1.150 1.00 0.00 C ATOM 287 CE LYS A 22 -5.597 -3.688 0.080 1.00 0.00 C ATOM 288 NZ LYS A 22 -6.875 -4.078 0.741 1.00 0.00 N ATOM 0 H LYS A 22 -1.549 -4.752 -0.295 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.122 -5.944 0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.358 -5.790 -1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.889 -6.642 -1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.530 -3.687 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.128 -4.275 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.225 -4.300 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.713 -5.627 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.748 -3.829 0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.606 -2.636 -0.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.017 -3.498 1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.666 -3.926 0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.835 -5.082 1.009 1.00 0.00 H new ATOM 302 N PRO A 23 -3.594 -8.271 0.954 1.00 0.00 N ATOM 303 CA PRO A 23 -3.301 -9.698 1.253 1.00 0.00 C ATOM 304 C PRO A 23 -3.449 -10.546 -0.017 1.00 0.00 C ATOM 305 O PRO A 23 -2.593 -11.353 -0.332 1.00 0.00 O ATOM 306 CB PRO A 23 -4.350 -10.072 2.297 1.00 0.00 C ATOM 307 CG PRO A 23 -5.473 -9.111 2.079 1.00 0.00 C ATOM 308 CD PRO A 23 -4.864 -7.837 1.555 1.00 0.00 C ATOM 0 HA PRO A 23 -2.285 -9.866 1.610 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.682 -11.102 2.171 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.949 -9.988 3.307 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.194 -9.515 1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.010 -8.928 3.009 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.511 -7.358 0.820 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.701 -7.114 2.354 1.00 0.00 H new ATOM 316 N THR A 24 -4.518 -10.354 -0.756 1.00 0.00 N ATOM 317 CA THR A 24 -4.715 -11.131 -2.020 1.00 0.00 C ATOM 318 C THR A 24 -3.622 -10.747 -3.024 1.00 0.00 C ATOM 319 O THR A 24 -3.009 -11.596 -3.645 1.00 0.00 O ATOM 320 CB THR A 24 -6.099 -10.717 -2.538 1.00 0.00 C ATOM 321 OG1 THR A 24 -7.062 -10.881 -1.503 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.484 -11.589 -3.734 1.00 0.00 C ATOM 0 H THR A 24 -5.262 -9.692 -0.537 1.00 0.00 H new ATOM 0 HA THR A 24 -4.656 -12.209 -1.867 1.00 0.00 H new ATOM 0 HB THR A 24 -6.070 -9.672 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.946 -10.615 -1.833 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.467 -11.292 -4.099 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.748 -11.462 -4.528 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.511 -12.635 -3.428 1.00 0.00 H new ATOM 330 N LEU A 25 -3.362 -9.469 -3.167 1.00 0.00 N ATOM 331 CA LEU A 25 -2.294 -9.010 -4.105 1.00 0.00 C ATOM 332 C LEU A 25 -0.971 -8.864 -3.331 1.00 0.00 C ATOM 333 O LEU A 25 -0.689 -9.640 -2.436 1.00 0.00 O ATOM 334 CB LEU A 25 -2.786 -7.655 -4.635 1.00 0.00 C ATOM 335 CG LEU A 25 -3.997 -7.862 -5.550 1.00 0.00 C ATOM 336 CD1 LEU A 25 -4.994 -6.720 -5.342 1.00 0.00 C ATOM 337 CD2 LEU A 25 -3.534 -7.874 -7.011 1.00 0.00 C ATOM 0 H LEU A 25 -3.848 -8.722 -2.671 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.111 -9.707 -4.923 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.055 -7.005 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.986 -7.157 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.476 -8.811 -5.311 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.856 -6.867 -5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.322 -6.708 -4.303 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.515 -5.771 -5.582 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.394 -8.021 -7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.056 -6.924 -7.249 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.822 -8.686 -7.160 1.00 0.00 H new ATOM 349 N LYS A 26 -0.158 -7.884 -3.655 1.00 0.00 N ATOM 350 CA LYS A 26 1.134 -7.706 -2.924 1.00 0.00 C ATOM 351 C LYS A 26 1.637 -6.265 -3.068 1.00 0.00 C ATOM 352 O LYS A 26 2.768 -6.024 -3.448 1.00 0.00 O ATOM 353 CB LYS A 26 2.104 -8.695 -3.582 1.00 0.00 C ATOM 354 CG LYS A 26 2.478 -9.791 -2.579 1.00 0.00 C ATOM 355 CD LYS A 26 4.002 -9.919 -2.501 1.00 0.00 C ATOM 356 CE LYS A 26 4.451 -11.176 -3.252 1.00 0.00 C ATOM 357 NZ LYS A 26 5.867 -10.912 -3.641 1.00 0.00 N ATOM 0 H LYS A 26 -0.335 -7.202 -4.393 1.00 0.00 H new ATOM 0 HA LYS A 26 1.032 -7.892 -1.855 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.644 -9.138 -4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.000 -8.173 -3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.072 -9.552 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.038 -10.741 -2.883 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.474 -9.037 -2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.320 -9.972 -1.460 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.374 -12.061 -2.620 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.828 -11.355 -4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.243 -11.731 -4.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.909 -10.068 -4.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.438 -10.752 -2.786 1.00 0.00 H new ATOM 371 N TYR A 27 0.803 -5.303 -2.757 1.00 0.00 N ATOM 372 CA TYR A 27 1.228 -3.873 -2.865 1.00 0.00 C ATOM 373 C TYR A 27 0.409 -3.000 -1.906 1.00 0.00 C ATOM 374 O TYR A 27 -0.614 -3.413 -1.391 1.00 0.00 O ATOM 375 CB TYR A 27 0.990 -3.485 -4.335 1.00 0.00 C ATOM 376 CG TYR A 27 -0.441 -3.046 -4.553 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.467 -3.996 -4.616 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.737 -1.686 -4.702 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.788 -3.585 -4.826 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.057 -1.274 -4.911 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.083 -2.225 -4.973 1.00 0.00 C ATOM 382 OH TYR A 27 -4.386 -1.821 -5.182 1.00 0.00 O ATOM 0 H TYR A 27 -0.154 -5.446 -2.433 1.00 0.00 H new ATOM 0 HA TYR A 27 2.272 -3.728 -2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.668 -2.680 -4.617 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.217 -4.334 -4.980 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.239 -5.046 -4.503 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.055 -0.954 -4.655 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.580 -4.318 -4.875 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.285 -0.224 -5.024 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.417 -0.845 -5.262 1.00 0.00 H new ATOM 392 N CYS A 28 0.859 -1.797 -1.660 1.00 0.00 N ATOM 393 CA CYS A 28 0.117 -0.894 -0.728 1.00 0.00 C ATOM 394 C CYS A 28 -1.017 -0.183 -1.469 1.00 0.00 C ATOM 395 O CYS A 28 -0.791 0.531 -2.429 1.00 0.00 O ATOM 396 CB CYS A 28 1.155 0.118 -0.233 1.00 0.00 C ATOM 397 SG CYS A 28 2.590 -0.765 0.432 1.00 0.00 S ATOM 0 H CYS A 28 1.708 -1.400 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.338 -1.442 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.462 0.769 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.719 0.756 0.536 1.00 0.00 H new ATOM 402 N ALA A 29 -2.234 -0.370 -1.025 1.00 0.00 N ATOM 403 CA ALA A 29 -3.386 0.298 -1.696 1.00 0.00 C ATOM 404 C ALA A 29 -3.717 1.605 -0.972 1.00 0.00 C ATOM 405 O ALA A 29 -4.116 1.603 0.178 1.00 0.00 O ATOM 406 CB ALA A 29 -4.549 -0.694 -1.590 1.00 0.00 C ATOM 0 H ALA A 29 -2.478 -0.957 -0.227 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.174 0.551 -2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.434 -0.269 -2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.281 -1.624 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.761 -0.895 -0.540 1.00 0.00 H new ATOM 412 N TRP A 30 -3.549 2.724 -1.635 1.00 0.00 N ATOM 413 CA TRP A 30 -3.853 4.032 -0.980 1.00 0.00 C ATOM 414 C TRP A 30 -5.358 4.143 -0.704 1.00 0.00 C ATOM 415 O TRP A 30 -6.170 4.078 -1.607 1.00 0.00 O ATOM 416 CB TRP A 30 -3.407 5.108 -1.977 1.00 0.00 C ATOM 417 CG TRP A 30 -3.676 6.465 -1.402 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.872 7.098 -1.429 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.756 7.360 -0.715 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.744 8.325 -0.804 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.458 8.532 -0.348 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.393 7.270 -0.379 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.830 9.579 0.328 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.758 8.322 0.302 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.475 9.474 0.654 1.00 0.00 C ATOM 0 H TRP A 30 -3.216 2.787 -2.597 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.341 4.139 -0.024 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.345 4.998 -2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.941 4.989 -2.920 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.779 6.708 -1.867 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.506 8.994 -0.694 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.831 6.387 -0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.387 10.464 0.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.289 8.243 0.556 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.981 10.280 1.177 1.00 0.00 H new ATOM 436 N ASP A 31 -5.729 4.307 0.540 1.00 0.00 N ATOM 437 CA ASP A 31 -7.176 4.424 0.886 1.00 0.00 C ATOM 438 C ASP A 31 -7.390 5.545 1.908 1.00 0.00 C ATOM 439 O ASP A 31 -8.017 5.356 2.934 1.00 0.00 O ATOM 440 CB ASP A 31 -7.551 3.061 1.474 1.00 0.00 C ATOM 441 CG ASP A 31 -7.833 2.074 0.336 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.894 2.174 -0.258 1.00 0.00 O ATOM 443 OD2 ASP A 31 -6.982 1.241 0.077 1.00 0.00 O ATOM 0 H ASP A 31 -5.090 4.365 1.333 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.793 4.674 0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.741 2.688 2.101 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.429 3.157 2.112 1.00 0.00 H new ATOM 448 N GLY A 32 -6.878 6.717 1.624 1.00 0.00 N ATOM 449 CA GLY A 32 -7.055 7.863 2.565 1.00 0.00 C ATOM 450 C GLY A 32 -8.203 8.739 2.065 1.00 0.00 C ATOM 451 O GLY A 32 -9.263 8.782 2.660 1.00 0.00 O ATOM 0 H GLY A 32 -6.345 6.928 0.780 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.269 7.497 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.136 8.445 2.628 1.00 0.00 H new ATOM 455 N THR A 33 -8.003 9.427 0.970 1.00 0.00 N ATOM 456 CA THR A 33 -9.087 10.295 0.416 1.00 0.00 C ATOM 457 C THR A 33 -9.963 9.487 -0.551 1.00 0.00 C ATOM 458 O THR A 33 -11.152 9.721 -0.663 1.00 0.00 O ATOM 459 CB THR A 33 -8.366 11.427 -0.325 1.00 0.00 C ATOM 460 OG1 THR A 33 -7.253 11.872 0.444 1.00 0.00 O ATOM 461 CG2 THR A 33 -9.331 12.593 -0.541 1.00 0.00 C ATOM 0 H THR A 33 -7.135 9.425 0.435 1.00 0.00 H new ATOM 0 HA THR A 33 -9.743 10.682 1.196 1.00 0.00 H new ATOM 0 HB THR A 33 -8.016 11.059 -1.289 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.793 12.594 -0.033 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.818 13.397 -1.068 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.182 12.256 -1.133 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.683 12.958 0.424 1.00 0.00 H new ATOM 469 N PHE A 34 -9.382 8.539 -1.245 1.00 0.00 N ATOM 470 CA PHE A 34 -10.169 7.704 -2.206 1.00 0.00 C ATOM 471 C PHE A 34 -9.715 6.235 -2.143 1.00 0.00 C ATOM 472 O PHE A 34 -8.607 5.989 -1.687 1.00 0.00 O ATOM 473 CB PHE A 34 -9.890 8.309 -3.593 1.00 0.00 C ATOM 474 CG PHE A 34 -8.427 8.149 -3.959 1.00 0.00 C ATOM 475 CD1 PHE A 34 -7.983 6.969 -4.572 1.00 0.00 C ATOM 476 CD2 PHE A 34 -7.517 9.178 -3.685 1.00 0.00 C ATOM 477 CE1 PHE A 34 -6.632 6.819 -4.908 1.00 0.00 C ATOM 478 CE2 PHE A 34 -6.166 9.027 -4.022 1.00 0.00 C ATOM 479 CZ PHE A 34 -5.724 7.848 -4.632 1.00 0.00 C ATOM 480 OXT PHE A 34 -10.483 5.383 -2.554 1.00 0.00 O ATOM 0 H PHE A 34 -8.391 8.306 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.234 7.708 -1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -10.514 7.820 -4.341 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -10.158 9.366 -3.596 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.683 6.175 -4.785 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.857 10.088 -3.214 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.291 5.910 -5.380 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.465 9.821 -3.811 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.682 7.732 -4.890 1.00 0.00 H new TER 490 PHE A 34