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+ 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 178:sc= 0 (180deg=-0.00611) 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 X(o=0,f=-0.032) USER MOD Single : A 22 LYS NZ :NH3+ -120:sc= -0.0146 (180deg=-0.7) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.051 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 12.491 4.125 4.062 1.00 0.00 N ATOM 2 CA GLU A 1 11.519 4.721 3.098 1.00 0.00 C ATOM 3 C GLU A 1 10.220 3.905 3.087 1.00 0.00 C ATOM 4 O GLU A 1 10.237 2.698 2.919 1.00 0.00 O ATOM 5 CB GLU A 1 12.217 4.650 1.735 1.00 0.00 C ATOM 6 CG GLU A 1 11.293 5.207 0.646 1.00 0.00 C ATOM 7 CD GLU A 1 12.040 6.269 -0.166 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.678 5.904 -1.140 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.959 7.431 0.200 1.00 0.00 O ATOM 0 H1 GLU A 1 13.367 4.685 4.062 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.079 4.127 5.017 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.705 3.147 3.780 1.00 0.00 H new ATOM 0 HA GLU A 1 11.247 5.744 3.360 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.146 5.220 1.762 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.483 3.618 1.506 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.959 4.402 -0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.401 5.641 1.098 1.00 0.00 H new ATOM 18 N CYS A 2 9.095 4.555 3.260 1.00 0.00 N ATOM 19 CA CYS A 2 7.792 3.818 3.255 1.00 0.00 C ATOM 20 C CYS A 2 7.408 3.434 1.820 1.00 0.00 C ATOM 21 O CYS A 2 7.796 4.087 0.869 1.00 0.00 O ATOM 22 CB CYS A 2 6.769 4.796 3.845 1.00 0.00 C ATOM 23 SG CYS A 2 6.560 6.212 2.734 1.00 0.00 S ATOM 0 H CYS A 2 9.022 5.562 3.404 1.00 0.00 H new ATOM 0 HA CYS A 2 7.841 2.893 3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.813 4.293 3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.102 5.137 4.825 1.00 0.00 H new ATOM 28 N ARG A 3 6.646 2.380 1.656 1.00 0.00 N ATOM 29 CA ARG A 3 6.239 1.959 0.280 1.00 0.00 C ATOM 30 C ARG A 3 5.132 2.876 -0.243 1.00 0.00 C ATOM 31 O ARG A 3 4.057 2.955 0.324 1.00 0.00 O ATOM 32 CB ARG A 3 5.722 0.523 0.415 1.00 0.00 C ATOM 33 CG ARG A 3 6.898 -0.460 0.422 1.00 0.00 C ATOM 34 CD ARG A 3 7.719 -0.291 -0.860 1.00 0.00 C ATOM 35 NE ARG A 3 8.331 -1.628 -1.105 1.00 0.00 N ATOM 36 CZ ARG A 3 9.525 -1.896 -0.648 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.679 -2.289 0.590 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.565 -1.773 -1.431 1.00 0.00 N ATOM 0 H ARG A 3 6.290 1.796 2.412 1.00 0.00 H new ATOM 0 HA ARG A 3 7.070 2.018 -0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.146 0.420 1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.049 0.291 -0.410 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.527 -0.283 1.294 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.529 -1.483 0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.088 0.013 -1.695 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.483 0.477 -0.741 1.00 0.00 H new ATOM 0 HE ARG A 3 7.817 -2.335 -1.630 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.867 -2.386 1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.612 -2.498 0.946 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.443 -1.468 -2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.498 -1.982 -1.076 1.00 0.00 H new ATOM 52 N LYS A 4 5.389 3.566 -1.324 1.00 0.00 N ATOM 53 CA LYS A 4 4.356 4.480 -1.895 1.00 0.00 C ATOM 54 C LYS A 4 3.232 3.667 -2.551 1.00 0.00 C ATOM 55 O LYS A 4 3.186 2.455 -2.440 1.00 0.00 O ATOM 56 CB LYS A 4 5.100 5.317 -2.941 1.00 0.00 C ATOM 57 CG LYS A 4 4.671 6.782 -2.830 1.00 0.00 C ATOM 58 CD LYS A 4 5.910 7.681 -2.858 1.00 0.00 C ATOM 59 CE LYS A 4 5.623 8.929 -3.698 1.00 0.00 C ATOM 60 NZ LYS A 4 5.997 8.555 -5.092 1.00 0.00 N ATOM 0 H LYS A 4 6.271 3.536 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 4 3.890 5.104 -1.133 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.176 5.231 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.886 4.940 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.003 7.040 -3.652 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.115 6.940 -1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.185 7.969 -1.843 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.757 7.137 -3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.573 9.214 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.206 9.781 -3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.827 9.362 -5.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.004 8.296 -5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.421 7.746 -5.401 1.00 0.00 H new ATOM 74 N MET A 5 2.326 4.326 -3.234 1.00 0.00 N ATOM 75 CA MET A 5 1.203 3.596 -3.902 1.00 0.00 C ATOM 76 C MET A 5 1.754 2.544 -4.873 1.00 0.00 C ATOM 77 O MET A 5 2.635 2.824 -5.666 1.00 0.00 O ATOM 78 CB MET A 5 0.420 4.671 -4.663 1.00 0.00 C ATOM 79 CG MET A 5 -0.856 5.021 -3.891 1.00 0.00 C ATOM 80 SD MET A 5 -1.051 6.820 -3.826 1.00 0.00 S ATOM 81 CE MET A 5 -1.591 7.055 -5.537 1.00 0.00 C ATOM 0 H MET A 5 2.316 5.338 -3.357 1.00 0.00 H new ATOM 0 HA MET A 5 0.575 3.068 -3.185 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.036 5.561 -4.791 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.167 4.313 -5.661 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.722 4.568 -4.375 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.806 4.614 -2.881 1.00 0.00 H new ATOM 0 HE1 MET A 5 -1.806 8.110 -5.709 1.00 0.00 H new ATOM 0 HE2 MET A 5 -0.802 6.730 -6.215 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.491 6.467 -5.719 1.00 0.00 H new ATOM 91 N PHE A 6 1.239 1.338 -4.808 1.00 0.00 N ATOM 92 CA PHE A 6 1.717 0.244 -5.715 1.00 0.00 C ATOM 93 C PHE A 6 3.242 0.074 -5.605 1.00 0.00 C ATOM 94 O PHE A 6 3.923 -0.154 -6.587 1.00 0.00 O ATOM 95 CB PHE A 6 1.318 0.687 -7.131 1.00 0.00 C ATOM 96 CG PHE A 6 -0.180 0.574 -7.296 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.748 -0.632 -7.725 1.00 0.00 C ATOM 98 CD2 PHE A 6 -1.000 1.674 -7.019 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.136 -0.737 -7.876 1.00 0.00 C ATOM 100 CE2 PHE A 6 -2.388 1.570 -7.172 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.955 0.364 -7.600 1.00 0.00 C ATOM 0 H PHE A 6 0.501 1.063 -4.160 1.00 0.00 H new ATOM 0 HA PHE A 6 1.279 -0.719 -5.455 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.636 1.715 -7.304 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.823 0.068 -7.872 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.116 -1.481 -7.939 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.562 2.604 -6.687 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.575 -1.667 -8.205 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.020 2.419 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.026 0.283 -7.717 1.00 0.00 H new ATOM 111 N GLY A 7 3.781 0.178 -4.412 1.00 0.00 N ATOM 112 CA GLY A 7 5.255 0.020 -4.231 1.00 0.00 C ATOM 113 C GLY A 7 5.598 -1.456 -3.996 1.00 0.00 C ATOM 114 O GLY A 7 6.689 -1.899 -4.298 1.00 0.00 O ATOM 0 H GLY A 7 3.260 0.366 -3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.780 0.388 -5.113 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.592 0.620 -3.386 1.00 0.00 H new ATOM 118 N GLY A 8 4.678 -2.216 -3.450 1.00 0.00 N ATOM 119 CA GLY A 8 4.951 -3.659 -3.187 1.00 0.00 C ATOM 120 C GLY A 8 5.260 -3.845 -1.702 1.00 0.00 C ATOM 121 O GLY A 8 6.332 -3.507 -1.239 1.00 0.00 O ATOM 0 H GLY A 8 3.749 -1.896 -3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.089 -4.263 -3.471 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.791 -3.999 -3.792 1.00 0.00 H new ATOM 125 N CYS A 9 4.324 -4.368 -0.953 1.00 0.00 N ATOM 126 CA CYS A 9 4.552 -4.564 0.512 1.00 0.00 C ATOM 127 C CYS A 9 4.245 -6.007 0.931 1.00 0.00 C ATOM 128 O CYS A 9 4.007 -6.868 0.106 1.00 0.00 O ATOM 129 CB CYS A 9 3.582 -3.595 1.192 1.00 0.00 C ATOM 130 SG CYS A 9 1.913 -3.830 0.527 1.00 0.00 S ATOM 0 H CYS A 9 3.410 -4.669 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 9 5.590 -4.378 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.581 -3.763 2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.907 -2.567 1.030 1.00 0.00 H new ATOM 135 N SER A 10 4.248 -6.267 2.217 1.00 0.00 N ATOM 136 CA SER A 10 3.953 -7.645 2.717 1.00 0.00 C ATOM 137 C SER A 10 2.894 -7.585 3.827 1.00 0.00 C ATOM 138 O SER A 10 1.905 -8.290 3.786 1.00 0.00 O ATOM 139 CB SER A 10 5.283 -8.163 3.267 1.00 0.00 C ATOM 140 OG SER A 10 5.258 -9.583 3.292 1.00 0.00 O ATOM 0 H SER A 10 4.443 -5.579 2.944 1.00 0.00 H new ATOM 0 HA SER A 10 3.559 -8.295 1.935 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.108 -7.813 2.646 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.452 -7.773 4.271 1.00 0.00 H new ATOM 0 HG SER A 10 6.109 -9.919 3.642 1.00 0.00 H new ATOM 146 N VAL A 11 3.095 -6.740 4.811 1.00 0.00 N ATOM 147 CA VAL A 11 2.099 -6.621 5.926 1.00 0.00 C ATOM 148 C VAL A 11 1.415 -5.246 5.875 1.00 0.00 C ATOM 149 O VAL A 11 1.866 -4.348 5.189 1.00 0.00 O ATOM 150 CB VAL A 11 2.906 -6.784 7.226 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.556 -8.170 7.259 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.000 -5.710 7.310 1.00 0.00 C ATOM 0 H VAL A 11 3.906 -6.127 4.891 1.00 0.00 H new ATOM 0 HA VAL A 11 1.312 -7.372 5.854 1.00 0.00 H new ATOM 0 HB VAL A 11 2.230 -6.674 8.074 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.127 -8.282 8.181 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.782 -8.936 7.216 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.223 -8.280 6.404 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.564 -5.836 8.234 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.673 -5.809 6.458 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.541 -4.721 7.297 1.00 0.00 H new ATOM 162 N ASP A 12 0.325 -5.079 6.589 1.00 0.00 N ATOM 163 CA ASP A 12 -0.394 -3.766 6.579 1.00 0.00 C ATOM 164 C ASP A 12 0.541 -2.627 7.004 1.00 0.00 C ATOM 165 O ASP A 12 0.466 -1.528 6.488 1.00 0.00 O ATOM 166 CB ASP A 12 -1.544 -3.916 7.580 1.00 0.00 C ATOM 167 CG ASP A 12 -2.873 -3.641 6.873 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.213 -2.479 6.726 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.526 -4.597 6.489 1.00 0.00 O ATOM 0 H ASP A 12 -0.097 -5.797 7.178 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.755 -3.519 5.581 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.545 -4.921 8.001 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.411 -3.222 8.410 1.00 0.00 H new ATOM 174 N SER A 13 1.422 -2.886 7.938 1.00 0.00 N ATOM 175 CA SER A 13 2.372 -1.829 8.397 1.00 0.00 C ATOM 176 C SER A 13 3.656 -1.878 7.556 1.00 0.00 C ATOM 177 O SER A 13 4.754 -1.917 8.080 1.00 0.00 O ATOM 178 CB SER A 13 2.661 -2.169 9.860 1.00 0.00 C ATOM 179 OG SER A 13 3.139 -1.009 10.528 1.00 0.00 O ATOM 0 H SER A 13 1.524 -3.788 8.403 1.00 0.00 H new ATOM 0 HA SER A 13 1.965 -0.823 8.291 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.756 -2.535 10.345 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.400 -2.968 9.920 1.00 0.00 H new ATOM 0 HG SER A 13 3.323 -1.224 11.466 1.00 0.00 H new ATOM 185 N ASP A 14 3.520 -1.882 6.254 1.00 0.00 N ATOM 186 CA ASP A 14 4.719 -1.937 5.365 1.00 0.00 C ATOM 187 C ASP A 14 4.693 -0.792 4.332 1.00 0.00 C ATOM 188 O ASP A 14 5.553 -0.709 3.475 1.00 0.00 O ATOM 189 CB ASP A 14 4.612 -3.300 4.672 1.00 0.00 C ATOM 190 CG ASP A 14 5.992 -3.753 4.192 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.674 -4.415 4.956 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.341 -3.436 3.066 1.00 0.00 O ATOM 0 H ASP A 14 2.625 -1.849 5.767 1.00 0.00 H new ATOM 0 HA ASP A 14 5.652 -1.822 5.917 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.198 -4.036 5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.927 -3.234 3.826 1.00 0.00 H new ATOM 197 N CYS A 15 3.720 0.093 4.406 1.00 0.00 N ATOM 198 CA CYS A 15 3.654 1.225 3.425 1.00 0.00 C ATOM 199 C CYS A 15 3.611 2.572 4.165 1.00 0.00 C ATOM 200 O CYS A 15 3.770 2.633 5.371 1.00 0.00 O ATOM 201 CB CYS A 15 2.355 1.009 2.641 1.00 0.00 C ATOM 202 SG CYS A 15 2.288 -0.686 2.007 1.00 0.00 S ATOM 0 H CYS A 15 2.973 0.078 5.101 1.00 0.00 H new ATOM 0 HA CYS A 15 4.526 1.246 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.496 1.199 3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.297 1.718 1.815 1.00 0.00 H new ATOM 207 N CYS A 16 3.393 3.651 3.449 1.00 0.00 N ATOM 208 CA CYS A 16 3.334 4.996 4.107 1.00 0.00 C ATOM 209 C CYS A 16 1.967 5.206 4.772 1.00 0.00 C ATOM 210 O CYS A 16 1.201 4.278 4.948 1.00 0.00 O ATOM 211 CB CYS A 16 3.549 6.008 2.974 1.00 0.00 C ATOM 212 SG CYS A 16 4.897 7.133 3.417 1.00 0.00 S ATOM 0 H CYS A 16 3.254 3.658 2.439 1.00 0.00 H new ATOM 0 HA CYS A 16 4.084 5.103 4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.786 5.487 2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.633 6.572 2.797 1.00 0.00 H new ATOM 217 N ALA A 17 1.666 6.422 5.156 1.00 0.00 N ATOM 218 CA ALA A 17 0.362 6.709 5.822 1.00 0.00 C ATOM 219 C ALA A 17 -0.813 6.469 4.862 1.00 0.00 C ATOM 220 O ALA A 17 -0.700 6.666 3.667 1.00 0.00 O ATOM 221 CB ALA A 17 0.429 8.185 6.219 1.00 0.00 C ATOM 0 H ALA A 17 2.273 7.232 5.035 1.00 0.00 H new ATOM 0 HA ALA A 17 0.200 6.057 6.681 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.498 8.471 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.268 8.342 6.897 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.565 8.796 5.327 1.00 0.00 H new ATOM 227 N HIS A 18 -1.940 6.048 5.392 1.00 0.00 N ATOM 228 CA HIS A 18 -3.155 5.788 4.548 1.00 0.00 C ATOM 229 C HIS A 18 -2.870 4.730 3.472 1.00 0.00 C ATOM 230 O HIS A 18 -3.509 4.706 2.440 1.00 0.00 O ATOM 231 CB HIS A 18 -3.511 7.137 3.904 1.00 0.00 C ATOM 232 CG HIS A 18 -4.007 8.085 4.963 1.00 0.00 C ATOM 233 ND1 HIS A 18 -5.167 7.850 5.684 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.505 9.273 5.436 1.00 0.00 C ATOM 235 CE1 HIS A 18 -5.323 8.872 6.545 1.00 0.00 C ATOM 236 NE2 HIS A 18 -4.338 9.767 6.435 1.00 0.00 N ATOM 0 H HIS A 18 -2.071 5.871 6.388 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.977 5.398 5.149 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.636 7.556 3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.276 6.997 3.140 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.602 9.751 5.086 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.145 8.958 7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.221 10.628 6.969 1.00 0.00 H new ATOM 244 N LEU A 19 -1.927 3.853 3.710 1.00 0.00 N ATOM 245 CA LEU A 19 -1.618 2.793 2.700 1.00 0.00 C ATOM 246 C LEU A 19 -1.746 1.406 3.339 1.00 0.00 C ATOM 247 O LEU A 19 -0.946 1.022 4.173 1.00 0.00 O ATOM 248 CB LEU A 19 -0.176 3.055 2.259 1.00 0.00 C ATOM 249 CG LEU A 19 -0.163 4.101 1.144 1.00 0.00 C ATOM 250 CD1 LEU A 19 0.955 5.112 1.404 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.075 3.412 -0.201 1.00 0.00 C ATOM 0 H LEU A 19 -1.359 3.824 4.557 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.305 2.820 1.854 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.416 3.403 3.105 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.282 2.130 1.909 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.122 4.618 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.964 5.857 0.609 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.785 5.605 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.915 4.595 1.428 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.084 4.158 -0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.033 2.893 -0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.723 2.693 -0.388 1.00 0.00 H new ATOM 263 N GLY A 20 -2.746 0.657 2.952 1.00 0.00 N ATOM 264 CA GLY A 20 -2.938 -0.705 3.531 1.00 0.00 C ATOM 265 C GLY A 20 -2.444 -1.756 2.535 1.00 0.00 C ATOM 266 O GLY A 20 -2.830 -1.756 1.381 1.00 0.00 O ATOM 0 H GLY A 20 -3.440 0.932 2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.392 -0.793 4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.991 -0.870 3.758 1.00 0.00 H new ATOM 270 N CYS A 21 -1.594 -2.652 2.972 1.00 0.00 N ATOM 271 CA CYS A 21 -1.072 -3.708 2.052 1.00 0.00 C ATOM 272 C CYS A 21 -2.186 -4.702 1.703 1.00 0.00 C ATOM 273 O CYS A 21 -2.765 -5.329 2.570 1.00 0.00 O ATOM 274 CB CYS A 21 0.046 -4.403 2.829 1.00 0.00 C ATOM 275 SG CYS A 21 1.119 -5.290 1.676 1.00 0.00 S ATOM 0 H CYS A 21 -1.239 -2.697 3.927 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.711 -3.292 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.625 -3.669 3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.378 -5.097 3.555 1.00 0.00 H new ATOM 280 N LYS A 22 -2.493 -4.841 0.437 1.00 0.00 N ATOM 281 CA LYS A 22 -3.578 -5.788 0.022 1.00 0.00 C ATOM 282 C LYS A 22 -3.080 -7.242 0.060 1.00 0.00 C ATOM 283 O LYS A 22 -1.889 -7.491 0.012 1.00 0.00 O ATOM 284 CB LYS A 22 -3.936 -5.382 -1.412 1.00 0.00 C ATOM 285 CG LYS A 22 -4.668 -4.036 -1.398 1.00 0.00 C ATOM 286 CD LYS A 22 -6.036 -4.199 -0.730 1.00 0.00 C ATOM 287 CE LYS A 22 -7.142 -3.800 -1.714 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.315 -2.329 -1.535 1.00 0.00 N ATOM 0 H LYS A 22 -2.040 -4.341 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.437 -5.736 0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.032 -5.309 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.565 -6.145 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.076 -3.295 -0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.791 -3.668 -2.416 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.175 -5.232 -0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.091 -3.579 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.862 -4.041 -2.739 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.068 -4.334 -1.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.291 -2.128 -1.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.653 -1.987 -0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.122 -1.845 -2.435 1.00 0.00 H new ATOM 302 N PRO A 23 -4.019 -8.160 0.139 1.00 0.00 N ATOM 303 CA PRO A 23 -3.675 -9.606 0.178 1.00 0.00 C ATOM 304 C PRO A 23 -3.162 -10.071 -1.193 1.00 0.00 C ATOM 305 O PRO A 23 -1.990 -10.357 -1.353 1.00 0.00 O ATOM 306 CB PRO A 23 -4.995 -10.282 0.554 1.00 0.00 C ATOM 307 CG PRO A 23 -6.063 -9.324 0.127 1.00 0.00 C ATOM 308 CD PRO A 23 -5.472 -7.938 0.197 1.00 0.00 C ATOM 0 HA PRO A 23 -2.879 -9.845 0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.103 -11.242 0.050 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.046 -10.477 1.625 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.399 -9.548 -0.885 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.934 -9.404 0.777 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.813 -7.318 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.760 -7.428 1.116 1.00 0.00 H new ATOM 316 N THR A 24 -4.015 -10.129 -2.189 1.00 0.00 N ATOM 317 CA THR A 24 -3.550 -10.553 -3.544 1.00 0.00 C ATOM 318 C THR A 24 -2.646 -9.462 -4.127 1.00 0.00 C ATOM 319 O THR A 24 -2.841 -8.289 -3.860 1.00 0.00 O ATOM 320 CB THR A 24 -4.817 -10.711 -4.395 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.669 -9.589 -4.203 1.00 0.00 O ATOM 322 CG2 THR A 24 -5.557 -11.991 -3.993 1.00 0.00 C ATOM 0 H THR A 24 -5.007 -9.902 -2.121 1.00 0.00 H new ATOM 0 HA THR A 24 -2.981 -11.482 -3.515 1.00 0.00 H new ATOM 0 HB THR A 24 -4.534 -10.774 -5.446 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.476 -9.693 -4.750 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.456 -12.098 -4.601 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.907 -12.852 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.835 -11.935 -2.941 1.00 0.00 H new ATOM 330 N LEU A 25 -1.653 -9.841 -4.902 1.00 0.00 N ATOM 331 CA LEU A 25 -0.703 -8.842 -5.508 1.00 0.00 C ATOM 332 C LEU A 25 0.291 -8.319 -4.453 1.00 0.00 C ATOM 333 O LEU A 25 1.467 -8.176 -4.731 1.00 0.00 O ATOM 334 CB LEU A 25 -1.570 -7.699 -6.060 1.00 0.00 C ATOM 335 CG LEU A 25 -1.130 -7.361 -7.486 1.00 0.00 C ATOM 336 CD1 LEU A 25 -2.361 -7.069 -8.349 1.00 0.00 C ATOM 337 CD2 LEU A 25 -0.222 -6.128 -7.461 1.00 0.00 C ATOM 0 H LEU A 25 -1.457 -10.812 -5.144 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.106 -9.297 -6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.620 -7.990 -6.052 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.478 -6.820 -5.423 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.586 -8.207 -7.906 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.045 -6.829 -9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.008 -7.946 -8.369 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.907 -6.224 -7.929 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.092 -5.887 -8.477 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.767 -5.283 -7.039 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.656 -6.335 -6.849 1.00 0.00 H new ATOM 349 N LYS A 26 -0.170 -8.033 -3.249 1.00 0.00 N ATOM 350 CA LYS A 26 0.736 -7.523 -2.169 1.00 0.00 C ATOM 351 C LYS A 26 1.236 -6.115 -2.513 1.00 0.00 C ATOM 352 O LYS A 26 2.423 -5.859 -2.577 1.00 0.00 O ATOM 353 CB LYS A 26 1.896 -8.527 -2.076 1.00 0.00 C ATOM 354 CG LYS A 26 1.886 -9.198 -0.700 1.00 0.00 C ATOM 355 CD LYS A 26 2.713 -10.485 -0.752 1.00 0.00 C ATOM 356 CE LYS A 26 3.815 -10.436 0.311 1.00 0.00 C ATOM 357 NZ LYS A 26 4.748 -11.541 -0.046 1.00 0.00 N ATOM 0 H LYS A 26 -1.146 -8.134 -2.971 1.00 0.00 H new ATOM 0 HA LYS A 26 0.220 -7.442 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.803 -9.279 -2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.846 -8.017 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.295 -8.521 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.862 -9.423 -0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.070 -11.349 -0.583 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.154 -10.605 -1.741 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.325 -9.473 0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.404 -10.574 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.530 -11.570 0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.237 -12.447 -0.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.129 -11.379 -1.000 1.00 0.00 H new ATOM 371 N TYR A 27 0.325 -5.199 -2.727 1.00 0.00 N ATOM 372 CA TYR A 27 0.722 -3.795 -3.058 1.00 0.00 C ATOM 373 C TYR A 27 0.016 -2.814 -2.110 1.00 0.00 C ATOM 374 O TYR A 27 -1.075 -3.075 -1.635 1.00 0.00 O ATOM 375 CB TYR A 27 0.289 -3.584 -4.517 1.00 0.00 C ATOM 376 CG TYR A 27 -1.195 -3.296 -4.600 1.00 0.00 C ATOM 377 CD1 TYR A 27 -2.118 -4.350 -4.581 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.646 -1.974 -4.699 1.00 0.00 C ATOM 379 CE1 TYR A 27 -3.489 -4.080 -4.662 1.00 0.00 C ATOM 380 CE2 TYR A 27 -3.016 -1.706 -4.780 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.939 -2.758 -4.761 1.00 0.00 C ATOM 382 OH TYR A 27 -5.291 -2.493 -4.843 1.00 0.00 O ATOM 0 H TYR A 27 -0.681 -5.363 -2.687 1.00 0.00 H new ATOM 0 HA TYR A 27 1.792 -3.622 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.850 -2.756 -4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.525 -4.472 -5.103 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.772 -5.370 -4.504 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.935 -1.161 -4.713 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.201 -4.892 -4.648 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.362 -0.686 -4.857 1.00 0.00 H new ATOM 0 HH TYR A 27 -5.431 -1.525 -4.905 1.00 0.00 H new ATOM 392 N CYS A 28 0.631 -1.693 -1.825 1.00 0.00 N ATOM 393 CA CYS A 28 -0.008 -0.704 -0.897 1.00 0.00 C ATOM 394 C CYS A 28 -1.205 -0.029 -1.575 1.00 0.00 C ATOM 395 O CYS A 28 -1.134 0.382 -2.718 1.00 0.00 O ATOM 396 CB CYS A 28 1.071 0.336 -0.574 1.00 0.00 C ATOM 397 SG CYS A 28 2.571 -0.490 0.015 1.00 0.00 S ATOM 0 H CYS A 28 1.543 -1.419 -2.191 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.378 -1.191 0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.296 0.926 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.705 1.028 0.185 1.00 0.00 H new ATOM 402 N ALA A 29 -2.300 0.096 -0.867 1.00 0.00 N ATOM 403 CA ALA A 29 -3.507 0.750 -1.451 1.00 0.00 C ATOM 404 C ALA A 29 -3.826 2.033 -0.679 1.00 0.00 C ATOM 405 O ALA A 29 -4.200 1.992 0.479 1.00 0.00 O ATOM 406 CB ALA A 29 -4.633 -0.271 -1.287 1.00 0.00 C ATOM 0 H ALA A 29 -2.408 -0.229 0.094 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.366 1.029 -2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.557 0.138 -1.694 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.375 -1.186 -1.820 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.770 -0.494 -0.229 1.00 0.00 H new ATOM 412 N TRP A 30 -3.682 3.173 -1.310 1.00 0.00 N ATOM 413 CA TRP A 30 -3.979 4.459 -0.610 1.00 0.00 C ATOM 414 C TRP A 30 -5.487 4.580 -0.361 1.00 0.00 C ATOM 415 O TRP A 30 -6.284 4.503 -1.276 1.00 0.00 O ATOM 416 CB TRP A 30 -3.493 5.562 -1.555 1.00 0.00 C ATOM 417 CG TRP A 30 -3.673 6.897 -0.900 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.828 7.601 -0.874 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.690 7.697 -0.179 1.00 0.00 C ATOM 420 NE1 TRP A 30 -4.618 8.778 -0.179 1.00 0.00 N ATOM 421 CE2 TRP A 30 -3.317 8.884 0.268 1.00 0.00 C ATOM 422 CE3 TRP A 30 -1.330 7.508 0.129 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -2.619 9.851 0.993 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.624 8.480 0.859 1.00 0.00 C ATOM 425 CH2 TRP A 30 -1.268 9.648 1.289 1.00 0.00 C ATOM 0 H TRP A 30 -3.372 3.267 -2.277 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.487 4.524 0.361 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.443 5.406 -1.804 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.051 5.526 -2.491 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.761 7.294 -1.323 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.338 9.482 -0.017 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.825 6.611 -0.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.119 10.750 1.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.420 8.326 1.090 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.720 10.391 1.849 1.00 0.00 H new ATOM 436 N ASP A 31 -5.880 4.762 0.875 1.00 0.00 N ATOM 437 CA ASP A 31 -7.335 4.883 1.190 1.00 0.00 C ATOM 438 C ASP A 31 -7.587 6.063 2.139 1.00 0.00 C ATOM 439 O ASP A 31 -8.240 5.927 3.158 1.00 0.00 O ATOM 440 CB ASP A 31 -7.707 3.555 1.854 1.00 0.00 C ATOM 441 CG ASP A 31 -8.114 2.546 0.778 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.276 2.544 0.405 1.00 0.00 O ATOM 443 OD2 ASP A 31 -7.257 1.795 0.341 1.00 0.00 O ATOM 0 H ASP A 31 -5.256 4.832 1.679 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.935 5.073 0.300 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.862 3.172 2.426 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.526 3.704 2.557 1.00 0.00 H new ATOM 448 N GLY A 32 -7.085 7.221 1.798 1.00 0.00 N ATOM 449 CA GLY A 32 -7.301 8.421 2.659 1.00 0.00 C ATOM 450 C GLY A 32 -8.611 9.092 2.245 1.00 0.00 C ATOM 451 O GLY A 32 -9.532 9.216 3.030 1.00 0.00 O ATOM 0 H GLY A 32 -6.533 7.388 0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.341 8.131 3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.469 9.117 2.552 1.00 0.00 H new ATOM 455 N THR A 33 -8.701 9.511 1.007 1.00 0.00 N ATOM 456 CA THR A 33 -9.952 10.163 0.513 1.00 0.00 C ATOM 457 C THR A 33 -10.816 9.150 -0.262 1.00 0.00 C ATOM 458 O THR A 33 -11.865 9.488 -0.777 1.00 0.00 O ATOM 459 CB THR A 33 -9.475 11.285 -0.419 1.00 0.00 C ATOM 460 OG1 THR A 33 -8.448 12.034 0.221 1.00 0.00 O ATOM 461 CG2 THR A 33 -10.645 12.211 -0.758 1.00 0.00 C ATOM 0 H THR A 33 -7.957 9.429 0.314 1.00 0.00 H new ATOM 0 HA THR A 33 -10.566 10.543 1.329 1.00 0.00 H new ATOM 0 HB THR A 33 -9.086 10.845 -1.337 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.144 12.749 -0.376 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.300 13.005 -1.420 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.429 11.640 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.040 12.648 0.159 1.00 0.00 H new ATOM 469 N PHE A 34 -10.384 7.912 -0.348 1.00 0.00 N ATOM 470 CA PHE A 34 -11.177 6.881 -1.088 1.00 0.00 C ATOM 471 C PHE A 34 -12.519 6.637 -0.386 1.00 0.00 C ATOM 472 O PHE A 34 -12.509 6.407 0.814 1.00 0.00 O ATOM 473 CB PHE A 34 -10.314 5.613 -1.059 1.00 0.00 C ATOM 474 CG PHE A 34 -9.293 5.658 -2.175 1.00 0.00 C ATOM 475 CD1 PHE A 34 -8.322 6.669 -2.206 1.00 0.00 C ATOM 476 CD2 PHE A 34 -9.316 4.683 -3.179 1.00 0.00 C ATOM 477 CE1 PHE A 34 -7.379 6.704 -3.241 1.00 0.00 C ATOM 478 CE2 PHE A 34 -8.373 4.717 -4.212 1.00 0.00 C ATOM 479 CZ PHE A 34 -7.405 5.728 -4.243 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.534 6.689 -1.060 1.00 0.00 O ATOM 0 H PHE A 34 -9.515 7.573 0.064 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.405 7.192 -2.107 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.810 5.528 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -10.945 4.731 -1.167 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.301 7.421 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -10.063 3.903 -3.156 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.632 7.484 -3.266 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -8.392 3.963 -4.985 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.678 5.754 -5.041 1.00 0.00 H new TER 490 PHE A 34