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+ -108:sc= 0.00897 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 176:sc= -0.0276 (180deg=-0.0825) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.00872 USER MOD Single : A 18 HIS : no HD1:sc= -0.7 X(o=-0.7,f=-1.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 130:sc= -0.267 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.903 5.330 3.233 1.00 0.00 N ATOM 2 CA GLU A 1 11.622 5.886 2.698 1.00 0.00 C ATOM 3 C GLU A 1 10.513 4.826 2.753 1.00 0.00 C ATOM 4 O GLU A 1 10.745 3.657 2.503 1.00 0.00 O ATOM 5 CB GLU A 1 11.923 6.272 1.245 1.00 0.00 C ATOM 6 CG GLU A 1 10.629 6.711 0.549 1.00 0.00 C ATOM 7 CD GLU A 1 10.962 7.608 -0.646 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.281 7.070 -1.695 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.888 8.816 -0.495 1.00 0.00 O ATOM 0 H1 GLU A 1 13.105 5.754 4.161 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.818 4.298 3.335 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.678 5.551 2.576 1.00 0.00 H new ATOM 0 HA GLU A 1 11.274 6.739 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.655 7.080 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.362 5.426 0.717 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.070 5.837 0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.991 7.247 1.252 1.00 0.00 H new ATOM 18 N CYS A 2 9.309 5.233 3.072 1.00 0.00 N ATOM 19 CA CYS A 2 8.172 4.261 3.138 1.00 0.00 C ATOM 20 C CYS A 2 7.624 3.983 1.731 1.00 0.00 C ATOM 21 O CYS A 2 7.914 4.699 0.790 1.00 0.00 O ATOM 22 CB CYS A 2 7.107 4.942 4.005 1.00 0.00 C ATOM 23 SG CYS A 2 6.588 6.495 3.229 1.00 0.00 S ATOM 0 H CYS A 2 9.063 6.199 3.290 1.00 0.00 H new ATOM 0 HA CYS A 2 8.480 3.301 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.249 4.282 4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.505 5.137 5.001 1.00 0.00 H new ATOM 28 N ARG A 3 6.832 2.948 1.583 1.00 0.00 N ATOM 29 CA ARG A 3 6.263 2.622 0.238 1.00 0.00 C ATOM 30 C ARG A 3 5.115 3.581 -0.103 1.00 0.00 C ATOM 31 O ARG A 3 4.478 4.138 0.772 1.00 0.00 O ATOM 32 CB ARG A 3 5.749 1.184 0.353 1.00 0.00 C ATOM 33 CG ARG A 3 6.826 0.214 -0.140 1.00 0.00 C ATOM 34 CD ARG A 3 7.320 -0.643 1.031 1.00 0.00 C ATOM 35 NE ARG A 3 8.666 -1.128 0.614 1.00 0.00 N ATOM 36 CZ ARG A 3 8.800 -2.315 0.080 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.695 -3.383 0.829 1.00 0.00 N ATOM 38 NH2 ARG A 3 9.037 -2.433 -1.200 1.00 0.00 N ATOM 0 H ARG A 3 6.556 2.316 2.335 1.00 0.00 H new ATOM 0 HA ARG A 3 7.005 2.723 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.490 0.961 1.388 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.840 1.064 -0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.423 -0.424 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.658 0.768 -0.575 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.378 -0.060 1.950 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.643 -1.475 1.224 1.00 0.00 H new ATOM 0 HE ARG A 3 9.484 -0.533 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.509 -3.289 1.828 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.799 -4.309 0.414 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.118 -1.600 -1.783 1.00 0.00 H new ATOM 0 HH22 ARG A 3 9.141 -3.358 -1.616 1.00 0.00 H new ATOM 52 N LYS A 4 4.853 3.778 -1.373 1.00 0.00 N ATOM 53 CA LYS A 4 3.753 4.705 -1.785 1.00 0.00 C ATOM 54 C LYS A 4 2.608 3.926 -2.449 1.00 0.00 C ATOM 55 O LYS A 4 2.557 2.711 -2.393 1.00 0.00 O ATOM 56 CB LYS A 4 4.406 5.669 -2.783 1.00 0.00 C ATOM 57 CG LYS A 4 4.476 7.072 -2.170 1.00 0.00 C ATOM 58 CD LYS A 4 5.933 7.420 -1.850 1.00 0.00 C ATOM 59 CE LYS A 4 6.491 8.350 -2.934 1.00 0.00 C ATOM 60 NZ LYS A 4 7.865 7.844 -3.213 1.00 0.00 N ATOM 0 H LYS A 4 5.355 3.336 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 4 3.316 5.229 -0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.407 5.322 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.832 5.694 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.060 7.804 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.874 7.114 -1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.996 7.903 -0.875 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.531 6.510 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.872 8.325 -3.831 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.514 9.385 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.309 8.433 -3.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.434 7.886 -2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.812 6.860 -3.544 1.00 0.00 H new ATOM 74 N MET A 5 1.685 4.628 -3.066 1.00 0.00 N ATOM 75 CA MET A 5 0.526 3.953 -3.733 1.00 0.00 C ATOM 76 C MET A 5 1.006 2.924 -4.767 1.00 0.00 C ATOM 77 O MET A 5 1.801 3.231 -5.637 1.00 0.00 O ATOM 78 CB MET A 5 -0.249 5.080 -4.423 1.00 0.00 C ATOM 79 CG MET A 5 -1.479 4.504 -5.131 1.00 0.00 C ATOM 80 SD MET A 5 -2.108 5.710 -6.326 1.00 0.00 S ATOM 81 CE MET A 5 -2.553 4.531 -7.626 1.00 0.00 C ATOM 0 H MET A 5 1.686 5.646 -3.136 1.00 0.00 H new ATOM 0 HA MET A 5 -0.087 3.407 -3.016 1.00 0.00 H new ATOM 0 HB2 MET A 5 -0.556 5.825 -3.689 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.393 5.587 -5.143 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.218 3.575 -5.639 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.252 4.262 -4.401 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.035 5.060 -8.448 1.00 0.00 H new ATOM 0 HE2 MET A 5 -1.653 4.036 -7.991 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.239 3.786 -7.222 1.00 0.00 H new ATOM 91 N PHE A 6 0.513 1.711 -4.673 1.00 0.00 N ATOM 92 CA PHE A 6 0.905 0.630 -5.638 1.00 0.00 C ATOM 93 C PHE A 6 2.435 0.521 -5.735 1.00 0.00 C ATOM 94 O PHE A 6 3.022 0.781 -6.771 1.00 0.00 O ATOM 95 CB PHE A 6 0.300 1.046 -6.989 1.00 0.00 C ATOM 96 CG PHE A 6 -1.215 0.911 -6.976 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.898 0.529 -5.810 1.00 0.00 C ATOM 98 CD2 PHE A 6 -1.938 1.174 -8.147 1.00 0.00 C ATOM 99 CE1 PHE A 6 -3.293 0.413 -5.819 1.00 0.00 C ATOM 100 CE2 PHE A 6 -3.333 1.058 -8.154 1.00 0.00 C ATOM 101 CZ PHE A 6 -4.010 0.677 -6.990 1.00 0.00 C ATOM 0 H PHE A 6 -0.154 1.419 -3.959 1.00 0.00 H new ATOM 0 HA PHE A 6 0.543 -0.348 -5.320 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.574 2.077 -7.212 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.716 0.427 -7.783 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.346 0.324 -4.905 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.418 1.467 -9.047 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.816 0.119 -4.921 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.887 1.263 -9.058 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.086 0.587 -6.996 1.00 0.00 H new ATOM 111 N GLY A 7 3.082 0.140 -4.662 1.00 0.00 N ATOM 112 CA GLY A 7 4.571 0.014 -4.681 1.00 0.00 C ATOM 113 C GLY A 7 4.967 -1.444 -4.437 1.00 0.00 C ATOM 114 O GLY A 7 5.515 -2.099 -5.305 1.00 0.00 O ATOM 0 H GLY A 7 2.641 -0.090 -3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.962 0.352 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.010 0.653 -3.915 1.00 0.00 H new ATOM 118 N GLY A 8 4.699 -1.954 -3.262 1.00 0.00 N ATOM 119 CA GLY A 8 5.060 -3.368 -2.947 1.00 0.00 C ATOM 120 C GLY A 8 5.231 -3.519 -1.434 1.00 0.00 C ATOM 121 O GLY A 8 5.983 -2.794 -0.815 1.00 0.00 O ATOM 0 H GLY A 8 4.243 -1.448 -2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.283 -4.043 -3.306 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.982 -3.643 -3.458 1.00 0.00 H new ATOM 125 N CYS A 9 4.533 -4.451 -0.832 1.00 0.00 N ATOM 126 CA CYS A 9 4.650 -4.639 0.648 1.00 0.00 C ATOM 127 C CYS A 9 4.288 -6.074 1.053 1.00 0.00 C ATOM 128 O CYS A 9 4.083 -6.937 0.219 1.00 0.00 O ATOM 129 CB CYS A 9 3.650 -3.647 1.253 1.00 0.00 C ATOM 130 SG CYS A 9 2.005 -3.929 0.550 1.00 0.00 S ATOM 0 H CYS A 9 3.889 -5.088 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 9 5.669 -4.468 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.618 -3.764 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.971 -2.625 1.052 1.00 0.00 H new ATOM 135 N SER A 10 4.200 -6.320 2.338 1.00 0.00 N ATOM 136 CA SER A 10 3.841 -7.682 2.835 1.00 0.00 C ATOM 137 C SER A 10 2.911 -7.561 4.050 1.00 0.00 C ATOM 138 O SER A 10 1.881 -8.204 4.118 1.00 0.00 O ATOM 139 CB SER A 10 5.171 -8.325 3.233 1.00 0.00 C ATOM 140 OG SER A 10 4.954 -9.691 3.562 1.00 0.00 O ATOM 0 H SER A 10 4.363 -5.628 3.069 1.00 0.00 H new ATOM 0 HA SER A 10 3.317 -8.276 2.086 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.886 -8.246 2.414 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.602 -7.798 4.084 1.00 0.00 H new ATOM 0 HG SER A 10 5.805 -10.106 3.816 1.00 0.00 H new ATOM 146 N VAL A 11 3.267 -6.731 5.002 1.00 0.00 N ATOM 147 CA VAL A 11 2.407 -6.550 6.214 1.00 0.00 C ATOM 148 C VAL A 11 1.570 -5.271 6.072 1.00 0.00 C ATOM 149 O VAL A 11 1.837 -4.432 5.230 1.00 0.00 O ATOM 150 CB VAL A 11 3.380 -6.428 7.396 1.00 0.00 C ATOM 151 CG1 VAL A 11 2.605 -6.521 8.713 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.415 -7.558 7.342 1.00 0.00 C ATOM 0 H VAL A 11 4.119 -6.170 4.991 1.00 0.00 H new ATOM 0 HA VAL A 11 1.713 -7.379 6.353 1.00 0.00 H new ATOM 0 HB VAL A 11 3.890 -5.466 7.335 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.298 -6.434 9.550 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.873 -5.714 8.762 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.091 -7.481 8.766 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.101 -7.464 8.184 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.906 -8.520 7.395 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.975 -7.494 6.409 1.00 0.00 H new ATOM 162 N ASP A 12 0.558 -5.119 6.890 1.00 0.00 N ATOM 163 CA ASP A 12 -0.305 -3.903 6.812 1.00 0.00 C ATOM 164 C ASP A 12 0.503 -2.639 7.129 1.00 0.00 C ATOM 165 O ASP A 12 0.363 -1.625 6.471 1.00 0.00 O ATOM 166 CB ASP A 12 -1.402 -4.116 7.861 1.00 0.00 C ATOM 167 CG ASP A 12 -2.640 -4.716 7.191 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.701 -5.930 7.081 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.506 -3.951 6.797 1.00 0.00 O ATOM 0 H ASP A 12 0.292 -5.789 7.612 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.717 -3.766 5.812 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.044 -4.780 8.648 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.656 -3.168 8.335 1.00 0.00 H new ATOM 174 N SER A 13 1.344 -2.697 8.130 1.00 0.00 N ATOM 175 CA SER A 13 2.167 -1.501 8.499 1.00 0.00 C ATOM 176 C SER A 13 3.512 -1.509 7.751 1.00 0.00 C ATOM 177 O SER A 13 4.558 -1.286 8.333 1.00 0.00 O ATOM 178 CB SER A 13 2.382 -1.622 10.012 1.00 0.00 C ATOM 179 OG SER A 13 3.039 -2.849 10.304 1.00 0.00 O ATOM 0 H SER A 13 1.498 -3.522 8.710 1.00 0.00 H new ATOM 0 HA SER A 13 1.675 -0.567 8.229 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.978 -0.784 10.373 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.424 -1.578 10.530 1.00 0.00 H new ATOM 0 HG SER A 13 3.177 -2.924 11.271 1.00 0.00 H new ATOM 185 N ASP A 14 3.489 -1.756 6.462 1.00 0.00 N ATOM 186 CA ASP A 14 4.760 -1.770 5.669 1.00 0.00 C ATOM 187 C ASP A 14 4.823 -0.557 4.721 1.00 0.00 C ATOM 188 O ASP A 14 5.707 -0.461 3.891 1.00 0.00 O ATOM 189 CB ASP A 14 4.707 -3.078 4.871 1.00 0.00 C ATOM 190 CG ASP A 14 6.106 -3.428 4.354 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.937 -3.815 5.160 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.321 -3.307 3.158 1.00 0.00 O ATOM 0 H ASP A 14 2.644 -1.949 5.925 1.00 0.00 H new ATOM 0 HA ASP A 14 5.643 -1.711 6.305 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.330 -3.884 5.501 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.015 -2.977 4.035 1.00 0.00 H new ATOM 197 N CYS A 15 3.893 0.366 4.838 1.00 0.00 N ATOM 198 CA CYS A 15 3.896 1.567 3.947 1.00 0.00 C ATOM 199 C CYS A 15 3.576 2.830 4.754 1.00 0.00 C ATOM 200 O CYS A 15 3.314 2.768 5.942 1.00 0.00 O ATOM 201 CB CYS A 15 2.793 1.299 2.924 1.00 0.00 C ATOM 202 SG CYS A 15 3.217 -0.159 1.941 1.00 0.00 S ATOM 0 H CYS A 15 3.131 0.336 5.516 1.00 0.00 H new ATOM 0 HA CYS A 15 4.866 1.728 3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.842 1.143 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.668 2.165 2.274 1.00 0.00 H new ATOM 207 N CYS A 16 3.585 3.974 4.114 1.00 0.00 N ATOM 208 CA CYS A 16 3.269 5.244 4.839 1.00 0.00 C ATOM 209 C CYS A 16 1.773 5.299 5.182 1.00 0.00 C ATOM 210 O CYS A 16 1.047 4.342 4.985 1.00 0.00 O ATOM 211 CB CYS A 16 3.639 6.369 3.866 1.00 0.00 C ATOM 212 SG CYS A 16 5.138 7.198 4.445 1.00 0.00 S ATOM 0 H CYS A 16 3.797 4.083 3.122 1.00 0.00 H new ATOM 0 HA CYS A 16 3.816 5.327 5.778 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.798 5.963 2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.820 7.085 3.792 1.00 0.00 H new ATOM 217 N ALA A 17 1.311 6.410 5.699 1.00 0.00 N ATOM 218 CA ALA A 17 -0.131 6.530 6.058 1.00 0.00 C ATOM 219 C ALA A 17 -1.018 6.368 4.815 1.00 0.00 C ATOM 220 O ALA A 17 -0.592 6.621 3.702 1.00 0.00 O ATOM 221 CB ALA A 17 -0.282 7.936 6.645 1.00 0.00 C ATOM 0 H ALA A 17 1.874 7.240 5.887 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.438 5.757 6.762 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.320 8.100 6.934 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.359 8.035 7.521 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.008 8.675 5.898 1.00 0.00 H new ATOM 227 N HIS A 18 -2.246 5.947 5.010 1.00 0.00 N ATOM 228 CA HIS A 18 -3.202 5.756 3.867 1.00 0.00 C ATOM 229 C HIS A 18 -2.691 4.688 2.885 1.00 0.00 C ATOM 230 O HIS A 18 -2.898 4.789 1.694 1.00 0.00 O ATOM 231 CB HIS A 18 -3.315 7.127 3.177 1.00 0.00 C ATOM 232 CG HIS A 18 -4.005 8.111 4.088 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.196 9.437 3.732 1.00 0.00 N ATOM 234 CD2 HIS A 18 -4.556 7.978 5.340 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.836 10.043 4.749 1.00 0.00 C ATOM 236 NE2 HIS A 18 -5.079 9.199 5.755 1.00 0.00 N ATOM 0 H HIS A 18 -2.634 5.724 5.927 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.172 5.405 4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.322 7.495 2.917 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.873 7.029 2.246 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.580 7.064 5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.119 11.085 4.751 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.547 9.405 6.638 1.00 0.00 H new ATOM 244 N LEU A 19 -2.042 3.658 3.381 1.00 0.00 N ATOM 245 CA LEU A 19 -1.535 2.571 2.478 1.00 0.00 C ATOM 246 C LEU A 19 -1.779 1.200 3.121 1.00 0.00 C ATOM 247 O LEU A 19 -1.264 0.903 4.185 1.00 0.00 O ATOM 248 CB LEU A 19 -0.033 2.832 2.314 1.00 0.00 C ATOM 249 CG LEU A 19 0.184 3.891 1.232 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.400 4.750 1.586 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.417 3.203 -0.115 1.00 0.00 C ATOM 0 H LEU A 19 -1.841 3.523 4.372 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.044 2.571 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.394 3.169 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.480 1.909 2.043 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.698 4.528 1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.551 5.503 0.813 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.231 5.242 2.544 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.285 4.117 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.572 3.957 -0.887 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.298 2.564 -0.050 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.453 2.597 -0.369 1.00 0.00 H new ATOM 263 N GLY A 20 -2.568 0.364 2.486 1.00 0.00 N ATOM 264 CA GLY A 20 -2.856 -0.987 3.059 1.00 0.00 C ATOM 265 C GLY A 20 -2.367 -2.072 2.096 1.00 0.00 C ATOM 266 O GLY A 20 -2.731 -2.091 0.936 1.00 0.00 O ATOM 0 H GLY A 20 -3.024 0.561 1.595 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.363 -1.095 4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.926 -1.098 3.234 1.00 0.00 H new ATOM 270 N CYS A 21 -1.546 -2.977 2.573 1.00 0.00 N ATOM 271 CA CYS A 21 -1.025 -4.069 1.690 1.00 0.00 C ATOM 272 C CYS A 21 -2.174 -4.965 1.205 1.00 0.00 C ATOM 273 O CYS A 21 -3.104 -5.249 1.937 1.00 0.00 O ATOM 274 CB CYS A 21 -0.051 -4.864 2.569 1.00 0.00 C ATOM 275 SG CYS A 21 1.283 -5.533 1.545 1.00 0.00 S ATOM 0 H CYS A 21 -1.214 -3.007 3.537 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.539 -3.676 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.361 -4.221 3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.578 -5.674 3.072 1.00 0.00 H new ATOM 280 N LYS A 22 -2.115 -5.403 -0.030 1.00 0.00 N ATOM 281 CA LYS A 22 -3.204 -6.275 -0.577 1.00 0.00 C ATOM 282 C LYS A 22 -2.965 -7.745 -0.199 1.00 0.00 C ATOM 283 O LYS A 22 -1.835 -8.198 -0.160 1.00 0.00 O ATOM 284 CB LYS A 22 -3.139 -6.094 -2.098 1.00 0.00 C ATOM 285 CG LYS A 22 -3.678 -4.710 -2.482 1.00 0.00 C ATOM 286 CD LYS A 22 -5.140 -4.583 -2.044 1.00 0.00 C ATOM 287 CE LYS A 22 -5.938 -3.838 -3.119 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.280 -3.603 -2.513 1.00 0.00 N ATOM 0 H LYS A 22 -1.360 -5.195 -0.683 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.180 -6.004 -0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.110 -6.202 -2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.723 -6.871 -2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.078 -3.932 -2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.598 -4.564 -3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.568 -5.572 -1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.201 -4.048 -1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.456 -2.898 -3.387 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.016 -4.428 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.883 -3.096 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.718 -4.516 -2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.176 -3.033 -1.649 1.00 0.00 H new ATOM 302 N PRO A 23 -4.047 -8.445 0.069 1.00 0.00 N ATOM 303 CA PRO A 23 -3.960 -9.880 0.447 1.00 0.00 C ATOM 304 C PRO A 23 -3.634 -10.752 -0.776 1.00 0.00 C ATOM 305 O PRO A 23 -2.654 -11.472 -0.782 1.00 0.00 O ATOM 306 CB PRO A 23 -5.352 -10.191 0.996 1.00 0.00 C ATOM 307 CG PRO A 23 -6.262 -9.189 0.359 1.00 0.00 C ATOM 308 CD PRO A 23 -5.437 -7.966 0.045 1.00 0.00 C ATOM 0 HA PRO A 23 -3.169 -10.083 1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.654 -11.209 0.749 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.374 -10.107 2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.706 -9.596 -0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.084 -8.936 1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.697 -7.551 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.598 -7.178 0.781 1.00 0.00 H new ATOM 316 N THR A 24 -4.442 -10.690 -1.810 1.00 0.00 N ATOM 317 CA THR A 24 -4.170 -11.514 -3.032 1.00 0.00 C ATOM 318 C THR A 24 -2.904 -11.010 -3.732 1.00 0.00 C ATOM 319 O THR A 24 -2.075 -11.787 -4.167 1.00 0.00 O ATOM 320 CB THR A 24 -5.395 -11.332 -3.942 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.784 -9.963 -3.959 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.553 -12.191 -3.427 1.00 0.00 C ATOM 0 H THR A 24 -5.276 -10.105 -1.860 1.00 0.00 H new ATOM 0 HA THR A 24 -4.010 -12.564 -2.786 1.00 0.00 H new ATOM 0 HB THR A 24 -5.138 -11.644 -4.954 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.564 -9.852 -4.542 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.420 -12.059 -4.075 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.256 -13.240 -3.427 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.809 -11.886 -2.412 1.00 0.00 H new ATOM 330 N LEU A 25 -2.746 -9.713 -3.833 1.00 0.00 N ATOM 331 CA LEU A 25 -1.530 -9.148 -4.493 1.00 0.00 C ATOM 332 C LEU A 25 -0.444 -8.889 -3.438 1.00 0.00 C ATOM 333 O LEU A 25 -0.459 -9.478 -2.373 1.00 0.00 O ATOM 334 CB LEU A 25 -2.004 -7.839 -5.138 1.00 0.00 C ATOM 335 CG LEU A 25 -3.072 -8.143 -6.197 1.00 0.00 C ATOM 336 CD1 LEU A 25 -4.293 -7.246 -5.972 1.00 0.00 C ATOM 337 CD2 LEU A 25 -2.500 -7.884 -7.596 1.00 0.00 C ATOM 0 H LEU A 25 -3.409 -9.020 -3.486 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.096 -9.821 -5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.412 -7.174 -4.377 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.161 -7.321 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.370 -9.188 -6.114 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.049 -7.465 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.705 -7.434 -4.980 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.995 -6.200 -6.049 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.261 -8.101 -8.346 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.197 -6.840 -7.678 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.635 -8.527 -7.760 1.00 0.00 H new ATOM 349 N LYS A 26 0.500 -8.021 -3.718 1.00 0.00 N ATOM 350 CA LYS A 26 1.577 -7.746 -2.717 1.00 0.00 C ATOM 351 C LYS A 26 2.029 -6.279 -2.791 1.00 0.00 C ATOM 352 O LYS A 26 3.206 -5.984 -2.864 1.00 0.00 O ATOM 353 CB LYS A 26 2.721 -8.697 -3.089 1.00 0.00 C ATOM 354 CG LYS A 26 3.001 -9.641 -1.916 1.00 0.00 C ATOM 355 CD LYS A 26 4.494 -9.973 -1.866 1.00 0.00 C ATOM 356 CE LYS A 26 4.759 -10.964 -0.729 1.00 0.00 C ATOM 357 NZ LYS A 26 6.243 -11.025 -0.600 1.00 0.00 N ATOM 0 H LYS A 26 0.570 -7.496 -4.589 1.00 0.00 H new ATOM 0 HA LYS A 26 1.236 -7.906 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.457 -9.271 -3.977 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.617 -8.127 -3.333 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.691 -9.176 -0.980 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.419 -10.556 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.815 -10.399 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.075 -9.063 -1.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.297 -10.630 0.200 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.343 -11.945 -0.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.498 -11.686 0.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.656 -11.353 -1.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.611 -10.079 -0.375 1.00 0.00 H new ATOM 371 N TYR A 27 1.095 -5.363 -2.751 1.00 0.00 N ATOM 372 CA TYR A 27 1.451 -3.908 -2.795 1.00 0.00 C ATOM 373 C TYR A 27 0.452 -3.103 -1.952 1.00 0.00 C ATOM 374 O TYR A 27 -0.655 -3.541 -1.704 1.00 0.00 O ATOM 375 CB TYR A 27 1.387 -3.502 -4.277 1.00 0.00 C ATOM 376 CG TYR A 27 -0.034 -3.587 -4.790 1.00 0.00 C ATOM 377 CD1 TYR A 27 -0.939 -2.550 -4.529 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.444 -4.700 -5.533 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.251 -2.628 -5.006 1.00 0.00 C ATOM 380 CE2 TYR A 27 -1.757 -4.776 -6.011 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.660 -3.740 -5.748 1.00 0.00 C ATOM 382 OH TYR A 27 -3.954 -3.817 -6.219 1.00 0.00 O ATOM 0 H TYR A 27 0.096 -5.559 -2.689 1.00 0.00 H new ATOM 0 HA TYR A 27 2.442 -3.713 -2.385 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.763 -2.486 -4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.032 -4.153 -4.867 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.623 -1.689 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.253 -5.500 -5.737 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.948 -1.829 -4.801 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.074 -5.635 -6.584 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.942 -4.035 -7.174 1.00 0.00 H new ATOM 392 N CYS A 28 0.836 -1.933 -1.501 1.00 0.00 N ATOM 393 CA CYS A 28 -0.096 -1.114 -0.667 1.00 0.00 C ATOM 394 C CYS A 28 -1.052 -0.315 -1.554 1.00 0.00 C ATOM 395 O CYS A 28 -0.636 0.388 -2.455 1.00 0.00 O ATOM 396 CB CYS A 28 0.793 -0.169 0.144 1.00 0.00 C ATOM 397 SG CYS A 28 1.438 -1.043 1.590 1.00 0.00 S ATOM 0 H CYS A 28 1.749 -1.513 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.711 -1.742 -0.022 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.616 0.193 -0.473 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.222 0.705 0.458 1.00 0.00 H new ATOM 402 N ALA A 29 -2.329 -0.415 -1.294 1.00 0.00 N ATOM 403 CA ALA A 29 -3.327 0.342 -2.106 1.00 0.00 C ATOM 404 C ALA A 29 -3.674 1.653 -1.395 1.00 0.00 C ATOM 405 O ALA A 29 -4.408 1.664 -0.423 1.00 0.00 O ATOM 406 CB ALA A 29 -4.548 -0.577 -2.192 1.00 0.00 C ATOM 0 H ALA A 29 -2.725 -0.991 -0.551 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.957 0.604 -3.097 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.329 -0.090 -2.776 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.266 -1.513 -2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.920 -0.783 -1.188 1.00 0.00 H new ATOM 412 N TRP A 30 -3.138 2.755 -1.865 1.00 0.00 N ATOM 413 CA TRP A 30 -3.419 4.073 -1.214 1.00 0.00 C ATOM 414 C TRP A 30 -4.929 4.312 -1.097 1.00 0.00 C ATOM 415 O TRP A 30 -5.643 4.327 -2.084 1.00 0.00 O ATOM 416 CB TRP A 30 -2.783 5.126 -2.125 1.00 0.00 C ATOM 417 CG TRP A 30 -2.758 6.446 -1.422 1.00 0.00 C ATOM 418 CD1 TRP A 30 -3.832 7.246 -1.229 1.00 0.00 C ATOM 419 CD2 TRP A 30 -1.625 7.128 -0.814 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.430 8.376 -0.541 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.076 8.350 -0.264 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.263 6.806 -0.691 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.205 9.224 0.388 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.617 7.683 -0.037 1.00 0.00 C ATOM 425 CH2 TRP A 30 0.148 8.888 0.503 1.00 0.00 C ATOM 0 H TRP A 30 -2.517 2.797 -2.673 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.014 4.112 -0.203 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.770 4.826 -2.393 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.348 5.207 -3.054 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.839 7.036 -1.559 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.055 9.135 -0.271 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.109 5.879 -1.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.573 10.152 0.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.663 7.427 0.050 1.00 0.00 H new ATOM 0 HH2 TRP A 30 0.830 9.556 1.007 1.00 0.00 H new ATOM 436 N ASP A 31 -5.414 4.504 0.104 1.00 0.00 N ATOM 437 CA ASP A 31 -6.873 4.750 0.293 1.00 0.00 C ATOM 438 C ASP A 31 -7.120 5.534 1.590 1.00 0.00 C ATOM 439 O ASP A 31 -7.629 5.005 2.561 1.00 0.00 O ATOM 440 CB ASP A 31 -7.511 3.359 0.365 1.00 0.00 C ATOM 441 CG ASP A 31 -8.938 3.429 -0.187 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.834 3.742 0.580 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.108 3.177 -1.368 1.00 0.00 O ATOM 0 H ASP A 31 -4.861 4.501 0.961 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.297 5.345 -0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.921 2.645 -0.210 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.524 3.005 1.396 1.00 0.00 H new ATOM 448 N GLY A 32 -6.770 6.797 1.605 1.00 0.00 N ATOM 449 CA GLY A 32 -6.991 7.625 2.828 1.00 0.00 C ATOM 450 C GLY A 32 -8.480 7.969 2.928 1.00 0.00 C ATOM 451 O GLY A 32 -9.181 7.482 3.794 1.00 0.00 O ATOM 0 H GLY A 32 -6.341 7.289 0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.669 7.081 3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.395 8.537 2.779 1.00 0.00 H new ATOM 455 N THR A 33 -8.963 8.797 2.036 1.00 0.00 N ATOM 456 CA THR A 33 -10.411 9.178 2.050 1.00 0.00 C ATOM 457 C THR A 33 -11.124 8.627 0.800 1.00 0.00 C ATOM 458 O THR A 33 -12.339 8.585 0.742 1.00 0.00 O ATOM 459 CB THR A 33 -10.418 10.713 2.052 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.801 11.185 3.243 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.858 11.230 1.985 1.00 0.00 C ATOM 0 H THR A 33 -8.413 9.229 1.293 1.00 0.00 H new ATOM 0 HA THR A 33 -10.937 8.769 2.913 1.00 0.00 H new ATOM 0 HB THR A 33 -9.868 11.075 1.183 1.00 0.00 H new ATOM 0 HG1 THR A 33 -9.803 12.165 3.246 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.854 12.320 1.987 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.331 10.871 1.071 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.415 10.868 2.849 1.00 0.00 H new ATOM 469 N PHE A 34 -10.378 8.203 -0.197 1.00 0.00 N ATOM 470 CA PHE A 34 -11.008 7.656 -1.440 1.00 0.00 C ATOM 471 C PHE A 34 -10.194 6.471 -1.983 1.00 0.00 C ATOM 472 O PHE A 34 -10.774 5.648 -2.672 1.00 0.00 O ATOM 473 CB PHE A 34 -11.019 8.825 -2.443 1.00 0.00 C ATOM 474 CG PHE A 34 -9.614 9.357 -2.652 1.00 0.00 C ATOM 475 CD1 PHE A 34 -9.112 10.357 -1.808 1.00 0.00 C ATOM 476 CD2 PHE A 34 -8.819 8.851 -3.688 1.00 0.00 C ATOM 477 CE1 PHE A 34 -7.816 10.848 -1.999 1.00 0.00 C ATOM 478 CE2 PHE A 34 -7.521 9.342 -3.877 1.00 0.00 C ATOM 479 CZ PHE A 34 -7.020 10.341 -3.034 1.00 0.00 C ATOM 480 OXT PHE A 34 -9.007 6.403 -1.701 1.00 0.00 O ATOM 0 H PHE A 34 -9.358 8.213 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.014 7.279 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -11.434 8.492 -3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -11.665 9.622 -2.075 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -9.726 10.749 -1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -9.207 8.083 -4.341 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -7.429 11.618 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.906 8.950 -4.674 1.00 0.00 H new ATOM 0 HZ PHE A 34 -6.020 10.721 -3.182 1.00 0.00 H new TER 490 PHE A 34