USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -163:sc= 0.382 (180deg=0.141) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.589 X(o=-0.59,f=-0.48) 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 33 THR OG1 : rot 180:sc= 0.0282 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.410 4.719 5.353 1.00 0.00 N ATOM 2 CA GLU A 1 11.412 5.451 4.515 1.00 0.00 C ATOM 3 C GLU A 1 10.193 4.564 4.234 1.00 0.00 C ATOM 4 O GLU A 1 10.308 3.361 4.089 1.00 0.00 O ATOM 5 CB GLU A 1 12.144 5.779 3.208 1.00 0.00 C ATOM 6 CG GLU A 1 11.431 6.935 2.500 1.00 0.00 C ATOM 7 CD GLU A 1 11.515 6.739 0.982 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.486 7.193 0.398 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.605 6.139 0.432 1.00 0.00 O ATOM 0 H1 GLU A 1 13.229 5.334 5.534 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.973 4.450 6.257 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.723 3.863 4.852 1.00 0.00 H new ATOM 0 HA GLU A 1 11.044 6.348 5.014 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.179 6.049 3.416 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.167 4.902 2.562 1.00 0.00 H new ATOM 0 HG2 GLU A 1 10.388 6.979 2.814 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.889 7.884 2.780 1.00 0.00 H new ATOM 18 N CYS A 2 9.027 5.155 4.150 1.00 0.00 N ATOM 19 CA CYS A 2 7.793 4.354 3.872 1.00 0.00 C ATOM 20 C CYS A 2 7.699 4.027 2.373 1.00 0.00 C ATOM 21 O CYS A 2 8.548 4.410 1.590 1.00 0.00 O ATOM 22 CB CYS A 2 6.628 5.246 4.311 1.00 0.00 C ATOM 23 SG CYS A 2 6.572 6.736 3.280 1.00 0.00 S ATOM 0 H CYS A 2 8.875 6.157 4.262 1.00 0.00 H new ATOM 0 HA CYS A 2 7.791 3.401 4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.688 4.700 4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.744 5.522 5.359 1.00 0.00 H new ATOM 28 N ARG A 3 6.671 3.319 1.971 1.00 0.00 N ATOM 29 CA ARG A 3 6.522 2.964 0.525 1.00 0.00 C ATOM 30 C ARG A 3 5.570 3.942 -0.174 1.00 0.00 C ATOM 31 O ARG A 3 5.080 4.882 0.423 1.00 0.00 O ATOM 32 CB ARG A 3 5.943 1.546 0.512 1.00 0.00 C ATOM 33 CG ARG A 3 6.601 0.736 -0.610 1.00 0.00 C ATOM 34 CD ARG A 3 7.234 -0.534 -0.032 1.00 0.00 C ATOM 35 NE ARG A 3 8.362 -0.060 0.822 1.00 0.00 N ATOM 36 CZ ARG A 3 9.229 -0.915 1.295 1.00 0.00 C ATOM 37 NH1 ARG A 3 8.843 -1.835 2.142 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.481 -0.847 0.922 1.00 0.00 N ATOM 0 H ARG A 3 5.930 2.972 2.581 1.00 0.00 H new ATOM 0 HA ARG A 3 7.473 3.018 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.116 1.062 1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.864 1.584 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.859 0.473 -1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.361 1.338 -1.108 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.511 -1.103 0.552 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.591 -1.191 -0.825 1.00 0.00 H new ATOM 0 HE ARG A 3 8.456 0.933 1.037 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.866 -1.884 2.432 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.519 -2.503 2.512 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.778 -0.127 0.263 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.160 -1.514 1.290 1.00 0.00 H new ATOM 52 N LYS A 4 5.311 3.728 -1.440 1.00 0.00 N ATOM 53 CA LYS A 4 4.397 4.641 -2.192 1.00 0.00 C ATOM 54 C LYS A 4 3.240 3.849 -2.817 1.00 0.00 C ATOM 55 O LYS A 4 3.109 2.655 -2.610 1.00 0.00 O ATOM 56 CB LYS A 4 5.279 5.260 -3.282 1.00 0.00 C ATOM 57 CG LYS A 4 5.777 6.635 -2.826 1.00 0.00 C ATOM 58 CD LYS A 4 6.853 6.465 -1.748 1.00 0.00 C ATOM 59 CE LYS A 4 7.999 7.449 -2.007 1.00 0.00 C ATOM 60 NZ LYS A 4 8.406 7.940 -0.658 1.00 0.00 N ATOM 0 H LYS A 4 5.695 2.957 -1.987 1.00 0.00 H new ATOM 0 HA LYS A 4 3.944 5.396 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.126 4.607 -3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.714 5.357 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.183 7.185 -3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.946 7.222 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.425 6.641 -0.761 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.230 5.442 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.830 6.960 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.675 8.272 -2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.969 8.809 -0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.558 8.142 -0.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.976 7.212 -0.181 1.00 0.00 H new ATOM 74 N MET A 5 2.399 4.509 -3.581 1.00 0.00 N ATOM 75 CA MET A 5 1.246 3.806 -4.226 1.00 0.00 C ATOM 76 C MET A 5 1.751 2.695 -5.155 1.00 0.00 C ATOM 77 O MET A 5 2.640 2.908 -5.958 1.00 0.00 O ATOM 78 CB MET A 5 0.514 4.886 -5.028 1.00 0.00 C ATOM 79 CG MET A 5 -0.947 4.476 -5.228 1.00 0.00 C ATOM 80 SD MET A 5 -1.500 5.000 -6.869 1.00 0.00 S ATOM 81 CE MET A 5 -1.874 6.719 -6.445 1.00 0.00 C ATOM 0 H MET A 5 2.463 5.506 -3.785 1.00 0.00 H new ATOM 0 HA MET A 5 0.593 3.333 -3.493 1.00 0.00 H new ATOM 0 HB2 MET A 5 0.566 5.840 -4.504 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.998 5.026 -5.994 1.00 0.00 H new ATOM 0 HG2 MET A 5 -1.050 3.396 -5.125 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.572 4.930 -4.459 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.239 7.241 -7.330 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.638 6.744 -5.668 1.00 0.00 H new ATOM 0 HE3 MET A 5 -0.971 7.209 -6.082 1.00 0.00 H new ATOM 91 N PHE A 6 1.188 1.511 -5.043 1.00 0.00 N ATOM 92 CA PHE A 6 1.623 0.363 -5.906 1.00 0.00 C ATOM 93 C PHE A 6 3.154 0.210 -5.871 1.00 0.00 C ATOM 94 O PHE A 6 3.786 -0.036 -6.882 1.00 0.00 O ATOM 95 CB PHE A 6 1.141 0.712 -7.322 1.00 0.00 C ATOM 96 CG PHE A 6 -0.326 0.376 -7.463 1.00 0.00 C ATOM 97 CD1 PHE A 6 -1.297 1.293 -7.045 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.716 -0.852 -8.015 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.656 0.984 -7.176 1.00 0.00 C ATOM 100 CE2 PHE A 6 -2.074 -1.160 -8.148 1.00 0.00 C ATOM 101 CZ PHE A 6 -3.045 -0.242 -7.728 1.00 0.00 C ATOM 0 H PHE A 6 0.440 1.291 -4.385 1.00 0.00 H new ATOM 0 HA PHE A 6 1.208 -0.584 -5.562 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.301 1.772 -7.519 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.722 0.159 -8.060 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.998 2.240 -6.621 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.032 -1.561 -8.338 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.404 1.692 -6.851 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.374 -2.106 -8.575 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.093 -0.480 -7.830 1.00 0.00 H new ATOM 111 N GLY A 7 3.752 0.356 -4.710 1.00 0.00 N ATOM 112 CA GLY A 7 5.238 0.223 -4.601 1.00 0.00 C ATOM 113 C GLY A 7 5.603 -1.095 -3.905 1.00 0.00 C ATOM 114 O GLY A 7 6.654 -1.209 -3.305 1.00 0.00 O ATOM 0 H GLY A 7 3.272 0.562 -3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.687 0.255 -5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.645 1.064 -4.040 1.00 0.00 H new ATOM 118 N GLY A 8 4.748 -2.088 -3.983 1.00 0.00 N ATOM 119 CA GLY A 8 5.052 -3.396 -3.330 1.00 0.00 C ATOM 120 C GLY A 8 4.830 -3.288 -1.818 1.00 0.00 C ATOM 121 O GLY A 8 5.061 -2.253 -1.219 1.00 0.00 O ATOM 0 H GLY A 8 3.853 -2.046 -4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.414 -4.176 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.083 -3.684 -3.535 1.00 0.00 H new ATOM 125 N CYS A 9 4.380 -4.350 -1.196 1.00 0.00 N ATOM 126 CA CYS A 9 4.137 -4.312 0.280 1.00 0.00 C ATOM 127 C CYS A 9 4.223 -5.718 0.891 1.00 0.00 C ATOM 128 O CYS A 9 4.368 -6.705 0.194 1.00 0.00 O ATOM 129 CB CYS A 9 2.721 -3.753 0.429 1.00 0.00 C ATOM 130 SG CYS A 9 1.517 -4.998 -0.103 1.00 0.00 S ATOM 0 H CYS A 9 4.171 -5.241 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 9 4.881 -3.706 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.537 -3.474 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.612 -2.848 -0.169 1.00 0.00 H new ATOM 135 N SER A 10 4.120 -5.807 2.195 1.00 0.00 N ATOM 136 CA SER A 10 4.179 -7.136 2.878 1.00 0.00 C ATOM 137 C SER A 10 3.079 -7.215 3.943 1.00 0.00 C ATOM 138 O SER A 10 2.282 -8.133 3.960 1.00 0.00 O ATOM 139 CB SER A 10 5.565 -7.196 3.525 1.00 0.00 C ATOM 140 OG SER A 10 6.172 -8.445 3.217 1.00 0.00 O ATOM 0 H SER A 10 3.997 -5.010 2.819 1.00 0.00 H new ATOM 0 HA SER A 10 4.024 -7.967 2.190 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.185 -6.377 3.161 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.481 -7.076 4.605 1.00 0.00 H new ATOM 0 HG SER A 10 7.061 -8.487 3.628 1.00 0.00 H new ATOM 146 N VAL A 11 3.031 -6.244 4.823 1.00 0.00 N ATOM 147 CA VAL A 11 1.984 -6.228 5.890 1.00 0.00 C ATOM 148 C VAL A 11 1.266 -4.870 5.870 1.00 0.00 C ATOM 149 O VAL A 11 1.617 -3.987 5.106 1.00 0.00 O ATOM 150 CB VAL A 11 2.734 -6.427 7.221 1.00 0.00 C ATOM 151 CG1 VAL A 11 1.769 -6.975 8.277 1.00 0.00 C ATOM 152 CG2 VAL A 11 3.889 -7.420 7.038 1.00 0.00 C ATOM 0 H VAL A 11 3.678 -5.456 4.847 1.00 0.00 H new ATOM 0 HA VAL A 11 1.233 -7.005 5.747 1.00 0.00 H new ATOM 0 HB VAL A 11 3.133 -5.466 7.544 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.301 -7.115 9.218 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.951 -6.269 8.424 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.367 -7.931 7.941 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.410 -7.551 7.986 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.494 -8.380 6.705 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.585 -7.036 6.292 1.00 0.00 H new ATOM 162 N ASP A 12 0.266 -4.694 6.698 1.00 0.00 N ATOM 163 CA ASP A 12 -0.471 -3.395 6.723 1.00 0.00 C ATOM 164 C ASP A 12 0.481 -2.242 7.066 1.00 0.00 C ATOM 165 O ASP A 12 0.414 -1.177 6.481 1.00 0.00 O ATOM 166 CB ASP A 12 -1.535 -3.557 7.813 1.00 0.00 C ATOM 167 CG ASP A 12 -2.673 -4.438 7.286 1.00 0.00 C ATOM 168 OD1 ASP A 12 -2.570 -5.647 7.417 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.625 -3.887 6.755 1.00 0.00 O ATOM 0 H ASP A 12 -0.071 -5.395 7.358 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.913 -3.159 5.755 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.094 -4.007 8.703 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.922 -2.581 8.107 1.00 0.00 H new ATOM 174 N SER A 13 1.371 -2.457 8.002 1.00 0.00 N ATOM 175 CA SER A 13 2.343 -1.390 8.393 1.00 0.00 C ATOM 176 C SER A 13 3.626 -1.506 7.552 1.00 0.00 C ATOM 177 O SER A 13 4.723 -1.551 8.079 1.00 0.00 O ATOM 178 CB SER A 13 2.632 -1.649 9.873 1.00 0.00 C ATOM 179 OG SER A 13 3.190 -0.480 10.458 1.00 0.00 O ATOM 0 H SER A 13 1.467 -3.333 8.516 1.00 0.00 H new ATOM 0 HA SER A 13 1.952 -0.386 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.714 -1.925 10.391 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.322 -2.486 9.979 1.00 0.00 H new ATOM 0 HG SER A 13 3.374 -0.645 11.406 1.00 0.00 H new ATOM 185 N ASP A 14 3.494 -1.559 6.249 1.00 0.00 N ATOM 186 CA ASP A 14 4.699 -1.677 5.368 1.00 0.00 C ATOM 187 C ASP A 14 4.775 -0.511 4.368 1.00 0.00 C ATOM 188 O ASP A 14 5.690 -0.438 3.568 1.00 0.00 O ATOM 189 CB ASP A 14 4.504 -3.002 4.627 1.00 0.00 C ATOM 190 CG ASP A 14 5.826 -3.773 4.584 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.603 -3.532 3.675 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.035 -4.597 5.460 1.00 0.00 O ATOM 0 H ASP A 14 2.602 -1.526 5.756 1.00 0.00 H new ATOM 0 HA ASP A 14 5.626 -1.647 5.941 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.741 -3.599 5.126 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.149 -2.814 3.614 1.00 0.00 H new ATOM 197 N CYS A 15 3.827 0.400 4.399 1.00 0.00 N ATOM 198 CA CYS A 15 3.854 1.550 3.445 1.00 0.00 C ATOM 199 C CYS A 15 3.576 2.866 4.177 1.00 0.00 C ATOM 200 O CYS A 15 3.383 2.891 5.379 1.00 0.00 O ATOM 201 CB CYS A 15 2.743 1.259 2.438 1.00 0.00 C ATOM 202 SG CYS A 15 3.119 -0.270 1.549 1.00 0.00 S ATOM 0 H CYS A 15 3.038 0.393 5.045 1.00 0.00 H new ATOM 0 HA CYS A 15 4.827 1.656 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.786 1.167 2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.649 2.087 1.735 1.00 0.00 H new ATOM 207 N CYS A 16 3.553 3.960 3.457 1.00 0.00 N ATOM 208 CA CYS A 16 3.284 5.282 4.100 1.00 0.00 C ATOM 209 C CYS A 16 1.817 5.373 4.538 1.00 0.00 C ATOM 210 O CYS A 16 1.066 4.422 4.429 1.00 0.00 O ATOM 211 CB CYS A 16 3.588 6.323 3.019 1.00 0.00 C ATOM 212 SG CYS A 16 4.760 7.540 3.668 1.00 0.00 S ATOM 0 H CYS A 16 3.709 3.994 2.450 1.00 0.00 H new ATOM 0 HA CYS A 16 3.891 5.435 4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.004 5.836 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.669 6.818 2.707 1.00 0.00 H new ATOM 217 N ALA A 17 1.407 6.509 5.042 1.00 0.00 N ATOM 218 CA ALA A 17 -0.004 6.666 5.493 1.00 0.00 C ATOM 219 C ALA A 17 -0.975 6.483 4.321 1.00 0.00 C ATOM 220 O ALA A 17 -0.644 6.747 3.179 1.00 0.00 O ATOM 221 CB ALA A 17 -0.097 8.091 6.043 1.00 0.00 C ATOM 0 H ALA A 17 1.993 7.336 5.160 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.271 5.920 6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.111 8.280 6.395 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.602 8.208 6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.152 8.802 5.255 1.00 0.00 H new ATOM 227 N HIS A 18 -2.175 6.040 4.611 1.00 0.00 N ATOM 228 CA HIS A 18 -3.214 5.833 3.546 1.00 0.00 C ATOM 229 C HIS A 18 -2.799 4.725 2.564 1.00 0.00 C ATOM 230 O HIS A 18 -3.284 4.675 1.456 1.00 0.00 O ATOM 231 CB HIS A 18 -3.349 7.178 2.806 1.00 0.00 C ATOM 232 CG HIS A 18 -3.307 8.328 3.782 1.00 0.00 C ATOM 233 ND1 HIS A 18 -2.545 9.462 3.550 1.00 0.00 N ATOM 234 CD2 HIS A 18 -3.918 8.528 4.995 1.00 0.00 C ATOM 235 CE1 HIS A 18 -2.717 10.286 4.599 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.544 9.765 5.508 1.00 0.00 N ATOM 0 H HIS A 18 -2.485 5.809 5.555 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.159 5.519 3.989 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.544 7.282 2.079 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.286 7.200 2.249 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.587 7.831 5.477 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.243 11.252 4.694 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -3.838 10.184 6.390 1.00 0.00 H new ATOM 244 N LEU A 19 -1.925 3.831 2.961 1.00 0.00 N ATOM 245 CA LEU A 19 -1.510 2.727 2.037 1.00 0.00 C ATOM 246 C LEU A 19 -1.730 1.369 2.714 1.00 0.00 C ATOM 247 O LEU A 19 -1.088 1.045 3.697 1.00 0.00 O ATOM 248 CB LEU A 19 -0.020 2.959 1.758 1.00 0.00 C ATOM 249 CG LEU A 19 0.135 3.931 0.588 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.311 4.875 0.852 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.393 3.143 -0.699 1.00 0.00 C ATOM 0 H LEU A 19 -1.483 3.817 3.880 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.090 2.724 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.469 3.361 2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.469 2.013 1.526 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.779 4.515 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.418 5.566 0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.127 5.438 1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.227 4.294 0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.504 3.835 -1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.306 2.557 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.446 2.475 -0.891 1.00 0.00 H new ATOM 263 N GLY A 20 -2.640 0.579 2.200 1.00 0.00 N ATOM 264 CA GLY A 20 -2.914 -0.755 2.814 1.00 0.00 C ATOM 265 C GLY A 20 -2.373 -1.860 1.906 1.00 0.00 C ATOM 266 O GLY A 20 -2.702 -1.931 0.738 1.00 0.00 O ATOM 0 H GLY A 20 -3.205 0.802 1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.447 -0.817 3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.986 -0.885 2.962 1.00 0.00 H new ATOM 270 N CYS A 21 -1.545 -2.722 2.438 1.00 0.00 N ATOM 271 CA CYS A 21 -0.972 -3.831 1.611 1.00 0.00 C ATOM 272 C CYS A 21 -2.068 -4.833 1.228 1.00 0.00 C ATOM 273 O CYS A 21 -3.016 -5.041 1.961 1.00 0.00 O ATOM 274 CB CYS A 21 0.078 -4.491 2.508 1.00 0.00 C ATOM 275 SG CYS A 21 0.880 -5.846 1.615 1.00 0.00 S ATOM 0 H CYS A 21 -1.239 -2.707 3.411 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.540 -3.470 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.821 -3.756 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.392 -4.869 3.416 1.00 0.00 H new ATOM 280 N LYS A 22 -1.942 -5.452 0.079 1.00 0.00 N ATOM 281 CA LYS A 22 -2.974 -6.439 -0.362 1.00 0.00 C ATOM 282 C LYS A 22 -2.586 -7.857 0.081 1.00 0.00 C ATOM 283 O LYS A 22 -1.458 -8.273 -0.106 1.00 0.00 O ATOM 284 CB LYS A 22 -2.988 -6.341 -1.890 1.00 0.00 C ATOM 285 CG LYS A 22 -3.505 -4.961 -2.313 1.00 0.00 C ATOM 286 CD LYS A 22 -4.998 -5.048 -2.639 1.00 0.00 C ATOM 287 CE LYS A 22 -5.749 -3.938 -1.896 1.00 0.00 C ATOM 288 NZ LYS A 22 -6.655 -3.329 -2.913 1.00 0.00 N ATOM 0 H LYS A 22 -1.169 -5.316 -0.572 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.952 -6.231 0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.984 -6.501 -2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.623 -7.122 -2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.339 -4.239 -1.514 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.953 -4.606 -3.183 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.153 -4.950 -3.714 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.388 -6.023 -2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.315 -4.340 -1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.058 -3.198 -1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.202 -2.560 -2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.089 -2.948 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.307 -4.054 -3.276 1.00 0.00 H new ATOM 302 N PRO A 23 -3.539 -8.558 0.651 1.00 0.00 N ATOM 303 CA PRO A 23 -3.290 -9.948 1.115 1.00 0.00 C ATOM 304 C PRO A 23 -3.159 -10.897 -0.084 1.00 0.00 C ATOM 305 O PRO A 23 -2.220 -11.665 -0.174 1.00 0.00 O ATOM 306 CB PRO A 23 -4.526 -10.277 1.950 1.00 0.00 C ATOM 307 CG PRO A 23 -5.600 -9.376 1.426 1.00 0.00 C ATOM 308 CD PRO A 23 -4.921 -8.131 0.914 1.00 0.00 C ATOM 0 HA PRO A 23 -2.365 -10.053 1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.805 -11.326 1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.345 -10.100 3.010 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.159 -9.866 0.629 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.314 -9.130 2.212 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.402 -7.758 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.957 -7.327 1.649 1.00 0.00 H new ATOM 316 N THR A 24 -4.088 -10.843 -1.011 1.00 0.00 N ATOM 317 CA THR A 24 -4.012 -11.735 -2.210 1.00 0.00 C ATOM 318 C THR A 24 -2.913 -11.247 -3.165 1.00 0.00 C ATOM 319 O THR A 24 -2.282 -12.034 -3.846 1.00 0.00 O ATOM 320 CB THR A 24 -5.398 -11.656 -2.873 1.00 0.00 C ATOM 321 OG1 THR A 24 -5.490 -12.643 -3.894 1.00 0.00 O ATOM 322 CG2 THR A 24 -5.624 -10.267 -3.486 1.00 0.00 C ATOM 0 H THR A 24 -4.895 -10.219 -0.987 1.00 0.00 H new ATOM 0 HA THR A 24 -3.761 -12.761 -1.942 1.00 0.00 H new ATOM 0 HB THR A 24 -6.160 -11.833 -2.114 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.373 -12.595 -4.317 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.609 -10.230 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.563 -9.510 -2.704 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.860 -10.073 -4.239 1.00 0.00 H new ATOM 330 N LEU A 25 -2.679 -9.958 -3.212 1.00 0.00 N ATOM 331 CA LEU A 25 -1.619 -9.413 -4.113 1.00 0.00 C ATOM 332 C LEU A 25 -0.376 -9.048 -3.288 1.00 0.00 C ATOM 333 O LEU A 25 -0.168 -9.574 -2.211 1.00 0.00 O ATOM 334 CB LEU A 25 -2.248 -8.170 -4.755 1.00 0.00 C ATOM 335 CG LEU A 25 -2.528 -8.446 -6.235 1.00 0.00 C ATOM 336 CD1 LEU A 25 -3.659 -7.535 -6.721 1.00 0.00 C ATOM 337 CD2 LEU A 25 -1.263 -8.174 -7.055 1.00 0.00 C ATOM 0 H LEU A 25 -3.179 -9.259 -2.663 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.294 -10.128 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.174 -7.911 -4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.578 -7.317 -4.654 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.823 -9.488 -6.359 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.858 -7.732 -7.774 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.560 -7.731 -6.139 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.366 -6.493 -6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.463 -8.371 -8.108 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.965 -7.133 -6.930 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.459 -8.825 -6.711 1.00 0.00 H new ATOM 349 N LYS A 26 0.452 -8.158 -3.780 1.00 0.00 N ATOM 350 CA LYS A 26 1.675 -7.771 -3.015 1.00 0.00 C ATOM 351 C LYS A 26 1.998 -6.289 -3.233 1.00 0.00 C ATOM 352 O LYS A 26 3.117 -5.924 -3.538 1.00 0.00 O ATOM 353 CB LYS A 26 2.792 -8.662 -3.572 1.00 0.00 C ATOM 354 CG LYS A 26 2.894 -9.942 -2.738 1.00 0.00 C ATOM 355 CD LYS A 26 2.538 -11.152 -3.607 1.00 0.00 C ATOM 356 CE LYS A 26 3.819 -11.772 -4.177 1.00 0.00 C ATOM 357 NZ LYS A 26 3.899 -13.133 -3.574 1.00 0.00 N ATOM 0 H LYS A 26 0.333 -7.685 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 26 1.548 -7.905 -1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.587 -8.910 -4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.741 -8.127 -3.552 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.904 -10.050 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.221 -9.885 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.997 -11.890 -3.015 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.877 -10.847 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.780 -11.825 -5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.694 -11.175 -3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.752 -13.616 -3.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.943 -13.052 -2.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.057 -13.682 -3.843 1.00 0.00 H new ATOM 371 N TYR A 27 1.022 -5.435 -3.066 1.00 0.00 N ATOM 372 CA TYR A 27 1.260 -3.968 -3.248 1.00 0.00 C ATOM 373 C TYR A 27 0.307 -3.168 -2.348 1.00 0.00 C ATOM 374 O TYR A 27 -0.772 -3.622 -2.015 1.00 0.00 O ATOM 375 CB TYR A 27 0.991 -3.690 -4.738 1.00 0.00 C ATOM 376 CG TYR A 27 -0.489 -3.474 -4.980 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.040 -2.194 -4.837 1.00 0.00 C ATOM 378 CD2 TYR A 27 -1.307 -4.550 -5.340 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.405 -1.991 -5.052 1.00 0.00 C ATOM 380 CE2 TYR A 27 -2.674 -4.347 -5.557 1.00 0.00 C ATOM 381 CZ TYR A 27 -3.224 -3.067 -5.413 1.00 0.00 C ATOM 382 OH TYR A 27 -4.573 -2.865 -5.626 1.00 0.00 O ATOM 0 H TYR A 27 0.068 -5.689 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 27 2.272 -3.673 -2.972 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.550 -2.810 -5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.345 -4.527 -5.340 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.408 -1.363 -4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.883 -5.537 -5.450 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.828 -1.004 -4.940 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.305 -5.178 -5.836 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.996 -3.714 -5.870 1.00 0.00 H new ATOM 392 N CYS A 28 0.698 -1.982 -1.956 1.00 0.00 N ATOM 393 CA CYS A 28 -0.192 -1.158 -1.080 1.00 0.00 C ATOM 394 C CYS A 28 -1.175 -0.347 -1.926 1.00 0.00 C ATOM 395 O CYS A 28 -0.812 0.242 -2.928 1.00 0.00 O ATOM 396 CB CYS A 28 0.739 -0.227 -0.306 1.00 0.00 C ATOM 397 SG CYS A 28 1.303 -1.069 1.192 1.00 0.00 S ATOM 0 H CYS A 28 1.589 -1.550 -2.202 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.786 -1.781 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.592 0.052 -0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.219 0.695 -0.046 1.00 0.00 H new ATOM 402 N ALA A 29 -2.419 -0.310 -1.521 1.00 0.00 N ATOM 403 CA ALA A 29 -3.442 0.461 -2.285 1.00 0.00 C ATOM 404 C ALA A 29 -3.766 1.762 -1.547 1.00 0.00 C ATOM 405 O ALA A 29 -4.337 1.749 -0.471 1.00 0.00 O ATOM 406 CB ALA A 29 -4.664 -0.456 -2.337 1.00 0.00 C ATOM 0 H ALA A 29 -2.770 -0.784 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.104 0.738 -3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -5.467 0.038 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.400 -1.386 -2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.998 -0.675 -1.323 1.00 0.00 H new ATOM 412 N TRP A 30 -3.392 2.884 -2.110 1.00 0.00 N ATOM 413 CA TRP A 30 -3.665 4.191 -1.441 1.00 0.00 C ATOM 414 C TRP A 30 -5.171 4.377 -1.204 1.00 0.00 C ATOM 415 O TRP A 30 -5.979 4.195 -2.097 1.00 0.00 O ATOM 416 CB TRP A 30 -3.130 5.261 -2.396 1.00 0.00 C ATOM 417 CG TRP A 30 -2.844 6.511 -1.624 1.00 0.00 C ATOM 418 CD1 TRP A 30 -3.772 7.249 -0.976 1.00 0.00 C ATOM 419 CD2 TRP A 30 -1.565 7.175 -1.403 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.148 8.323 -0.370 1.00 0.00 N ATOM 421 CE2 TRP A 30 -1.788 8.322 -0.604 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.247 6.898 -1.812 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -0.742 9.164 -0.225 1.00 0.00 C ATOM 424 CZ3 TRP A 30 0.807 7.744 -1.433 1.00 0.00 C ATOM 425 CH2 TRP A 30 0.561 8.874 -0.641 1.00 0.00 C ATOM 0 H TRP A 30 -2.909 2.950 -3.006 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.187 4.250 -0.463 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.223 4.907 -2.887 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.859 5.463 -3.181 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.830 7.034 -0.938 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.633 9.030 0.183 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.045 6.029 -2.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -0.937 10.033 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 1.814 7.523 -1.754 1.00 0.00 H new ATOM 0 HH2 TRP A 30 1.377 9.520 -0.352 1.00 0.00 H new ATOM 436 N ASP A 31 -5.545 4.734 0.000 1.00 0.00 N ATOM 437 CA ASP A 31 -6.991 4.935 0.322 1.00 0.00 C ATOM 438 C ASP A 31 -7.150 6.081 1.333 1.00 0.00 C ATOM 439 O ASP A 31 -7.578 5.882 2.456 1.00 0.00 O ATOM 440 CB ASP A 31 -7.445 3.599 0.924 1.00 0.00 C ATOM 441 CG ASP A 31 -8.667 3.080 0.162 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.479 2.493 -0.891 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.770 3.277 0.647 1.00 0.00 O ATOM 0 H ASP A 31 -4.906 4.896 0.778 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.585 5.206 -0.551 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.635 2.871 0.871 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.689 3.728 1.978 1.00 0.00 H new ATOM 448 N GLY A 32 -6.806 7.282 0.937 1.00 0.00 N ATOM 449 CA GLY A 32 -6.930 8.448 1.862 1.00 0.00 C ATOM 450 C GLY A 32 -8.312 9.088 1.699 1.00 0.00 C ATOM 451 O GLY A 32 -9.133 9.045 2.596 1.00 0.00 O ATOM 0 H GLY A 32 -6.444 7.504 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.787 8.124 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.151 9.180 1.647 1.00 0.00 H new ATOM 455 N THR A 33 -8.570 9.681 0.559 1.00 0.00 N ATOM 456 CA THR A 33 -9.901 10.330 0.329 1.00 0.00 C ATOM 457 C THR A 33 -10.916 9.305 -0.193 1.00 0.00 C ATOM 458 O THR A 33 -10.607 8.138 -0.361 1.00 0.00 O ATOM 459 CB THR A 33 -9.650 11.418 -0.723 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.015 10.846 -1.860 1.00 0.00 O ATOM 461 CG2 THR A 33 -8.758 12.513 -0.131 1.00 0.00 C ATOM 0 H THR A 33 -7.918 9.744 -0.223 1.00 0.00 H new ATOM 0 HA THR A 33 -10.313 10.744 1.250 1.00 0.00 H new ATOM 0 HB THR A 33 -10.603 11.854 -1.024 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.857 11.542 -2.531 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.582 13.284 -0.881 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.251 12.955 0.735 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.806 12.080 0.175 1.00 0.00 H new ATOM 469 N PHE A 34 -12.127 9.736 -0.448 1.00 0.00 N ATOM 470 CA PHE A 34 -13.175 8.800 -0.958 1.00 0.00 C ATOM 471 C PHE A 34 -14.062 9.506 -1.992 1.00 0.00 C ATOM 472 O PHE A 34 -14.530 10.598 -1.702 1.00 0.00 O ATOM 473 CB PHE A 34 -13.994 8.408 0.277 1.00 0.00 C ATOM 474 CG PHE A 34 -13.251 7.352 1.064 1.00 0.00 C ATOM 475 CD1 PHE A 34 -13.015 6.092 0.499 1.00 0.00 C ATOM 476 CD2 PHE A 34 -12.797 7.634 2.359 1.00 0.00 C ATOM 477 CE1 PHE A 34 -12.326 5.116 1.227 1.00 0.00 C ATOM 478 CE2 PHE A 34 -12.106 6.657 3.086 1.00 0.00 C ATOM 479 CZ PHE A 34 -11.871 5.399 2.521 1.00 0.00 C ATOM 480 OXT PHE A 34 -14.257 8.942 -3.057 1.00 0.00 O ATOM 0 H PHE A 34 -12.435 10.700 -0.324 1.00 0.00 H new ATOM 0 HA PHE A 34 -12.744 7.930 -1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.171 9.284 0.901 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -14.970 8.030 -0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.365 5.874 -0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.980 8.604 2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -12.145 4.145 0.791 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.754 6.875 4.084 1.00 0.00 H new ATOM 0 HZ PHE A 34 -11.339 4.646 3.083 1.00 0.00 H new