USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 21 THR OG1 : rot 180:sc= 1.03 USER MOD Set 1.2: A 26 TYR OH : rot 65:sc= 1.13 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0.93 (180deg=0.93) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.0229 USER MOD Single : A 25 HIS : no HE2:sc= 0.108 K(o=0.11,f=-0.83) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0.508 (180deg=0.445) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.032 -2.716 6.240 1.00 0.00 N ATOM 2 CA MET A 1 -19.348 -3.714 5.170 1.00 0.00 C ATOM 3 C MET A 1 -18.062 -4.113 4.431 1.00 0.00 C ATOM 4 O MET A 1 -17.190 -3.290 4.223 1.00 0.00 O ATOM 5 CB MET A 1 -20.326 -3.019 4.214 1.00 0.00 C ATOM 6 CG MET A 1 -21.709 -3.667 4.318 1.00 0.00 C ATOM 7 SD MET A 1 -21.769 -5.132 3.256 1.00 0.00 S ATOM 8 CE MET A 1 -23.559 -5.397 3.327 1.00 0.00 C ATOM 0 H1 MET A 1 -19.907 -2.450 6.736 1.00 0.00 H new ATOM 0 H2 MET A 1 -18.363 -3.134 6.918 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.607 -1.870 5.811 1.00 0.00 H new ATOM 0 HA MET A 1 -19.783 -4.624 5.582 1.00 0.00 H new ATOM 0 HB2 MET A 1 -20.393 -1.958 4.457 1.00 0.00 H new ATOM 0 HB3 MET A 1 -19.958 -3.089 3.190 1.00 0.00 H new ATOM 0 HG2 MET A 1 -21.916 -3.945 5.352 1.00 0.00 H new ATOM 0 HG3 MET A 1 -22.479 -2.956 4.019 1.00 0.00 H new ATOM 0 HE1 MET A 1 -23.822 -6.269 2.728 1.00 0.00 H new ATOM 0 HE2 MET A 1 -23.862 -5.562 4.361 1.00 0.00 H new ATOM 0 HE3 MET A 1 -24.073 -4.519 2.934 1.00 0.00 H new ATOM 20 N ASP A 2 -17.944 -5.364 4.040 1.00 0.00 N ATOM 21 CA ASP A 2 -16.716 -5.836 3.312 1.00 0.00 C ATOM 22 C ASP A 2 -16.505 -5.055 2.005 1.00 0.00 C ATOM 23 O ASP A 2 -15.424 -4.552 1.763 1.00 0.00 O ATOM 24 CB ASP A 2 -16.946 -7.326 3.022 1.00 0.00 C ATOM 25 CG ASP A 2 -15.629 -7.978 2.585 1.00 0.00 C ATOM 26 OD1 ASP A 2 -14.906 -8.446 3.451 1.00 0.00 O ATOM 27 OD2 ASP A 2 -15.365 -7.999 1.394 1.00 0.00 O ATOM 0 H ASP A 2 -18.650 -6.083 4.195 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.820 -5.676 3.912 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.332 -7.824 3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.697 -7.442 2.241 1.00 0.00 H new ATOM 32 N ARG A 3 -17.522 -4.954 1.175 1.00 0.00 N ATOM 33 CA ARG A 3 -17.394 -4.204 -0.122 1.00 0.00 C ATOM 34 C ARG A 3 -17.323 -2.689 0.126 1.00 0.00 C ATOM 35 O ARG A 3 -16.640 -1.981 -0.591 1.00 0.00 O ATOM 36 CB ARG A 3 -18.649 -4.558 -0.934 1.00 0.00 C ATOM 37 CG ARG A 3 -18.471 -4.121 -2.395 1.00 0.00 C ATOM 38 CD ARG A 3 -19.625 -3.201 -2.818 1.00 0.00 C ATOM 39 NE ARG A 3 -19.354 -1.885 -2.162 1.00 0.00 N ATOM 40 CZ ARG A 3 -18.860 -0.890 -2.852 1.00 0.00 C ATOM 41 NH1 ARG A 3 -19.628 -0.223 -3.674 1.00 0.00 N ATOM 42 NH2 ARG A 3 -17.601 -0.561 -2.713 1.00 0.00 N ATOM 0 H ARG A 3 -18.442 -5.362 1.342 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.481 -4.478 -0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.832 -5.632 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -19.521 -4.067 -0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.520 -3.602 -2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -18.439 -4.997 -3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -19.666 -3.097 -3.902 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -20.586 -3.606 -2.500 1.00 0.00 H new ATOM 0 HE ARG A 3 -19.556 -1.763 -1.170 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -20.610 -0.479 -3.776 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -19.245 0.553 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.006 -1.080 -2.067 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.214 0.215 -3.251 1.00 0.00 H new ATOM 56 N GLU A 4 -18.020 -2.196 1.129 1.00 0.00 N ATOM 57 CA GLU A 4 -18.008 -0.728 1.448 1.00 0.00 C ATOM 58 C GLU A 4 -16.555 -0.252 1.607 1.00 0.00 C ATOM 59 O GLU A 4 -16.124 0.665 0.934 1.00 0.00 O ATOM 60 CB GLU A 4 -18.810 -0.620 2.755 1.00 0.00 C ATOM 61 CG GLU A 4 -18.588 0.726 3.461 1.00 0.00 C ATOM 62 CD GLU A 4 -18.749 0.528 4.972 1.00 0.00 C ATOM 63 OE1 GLU A 4 -17.916 -0.151 5.553 1.00 0.00 O ATOM 64 OE2 GLU A 4 -19.702 1.050 5.521 1.00 0.00 O ATOM 0 H GLU A 4 -18.604 -2.758 1.748 1.00 0.00 H new ATOM 0 HA GLU A 4 -18.444 -0.101 0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -19.871 -0.745 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -18.523 -1.431 3.424 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -17.593 1.110 3.235 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -19.304 1.464 3.099 1.00 0.00 H new ATOM 71 N MET A 5 -15.802 -0.876 2.483 1.00 0.00 N ATOM 72 CA MET A 5 -14.372 -0.472 2.679 1.00 0.00 C ATOM 73 C MET A 5 -13.466 -1.176 1.647 1.00 0.00 C ATOM 74 O MET A 5 -12.462 -0.622 1.235 1.00 0.00 O ATOM 75 CB MET A 5 -14.007 -0.849 4.127 1.00 0.00 C ATOM 76 CG MET A 5 -14.012 -2.370 4.337 1.00 0.00 C ATOM 77 SD MET A 5 -13.881 -2.732 6.107 1.00 0.00 S ATOM 78 CE MET A 5 -12.632 -4.038 5.986 1.00 0.00 C ATOM 0 H MET A 5 -16.116 -1.648 3.071 1.00 0.00 H new ATOM 0 HA MET A 5 -14.229 0.597 2.524 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.021 -0.452 4.369 1.00 0.00 H new ATOM 0 HB3 MET A 5 -14.715 -0.385 4.813 1.00 0.00 H new ATOM 0 HG2 MET A 5 -14.928 -2.801 3.933 1.00 0.00 H new ATOM 0 HG3 MET A 5 -13.181 -2.825 3.799 1.00 0.00 H new ATOM 0 HE1 MET A 5 -12.398 -4.411 6.983 1.00 0.00 H new ATOM 0 HE2 MET A 5 -13.017 -4.854 5.374 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.728 -3.636 5.528 1.00 0.00 H new ATOM 88 N ALA A 6 -13.819 -2.381 1.230 1.00 0.00 N ATOM 89 CA ALA A 6 -13.021 -3.162 0.223 1.00 0.00 C ATOM 90 C ALA A 6 -11.533 -3.292 0.608 1.00 0.00 C ATOM 91 O ALA A 6 -10.676 -3.365 -0.257 1.00 0.00 O ATOM 92 CB ALA A 6 -13.199 -2.410 -1.102 1.00 0.00 C ATOM 0 H ALA A 6 -14.654 -2.866 1.559 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.375 -4.191 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.644 -2.922 -1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.256 -2.381 -1.365 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.823 -1.392 -0.996 1.00 0.00 H new ATOM 98 N ALA A 7 -11.226 -3.330 1.892 1.00 0.00 N ATOM 99 CA ALA A 7 -9.808 -3.462 2.388 1.00 0.00 C ATOM 100 C ALA A 7 -8.856 -2.418 1.764 1.00 0.00 C ATOM 101 O ALA A 7 -7.722 -2.721 1.434 1.00 0.00 O ATOM 102 CB ALA A 7 -9.386 -4.885 2.015 1.00 0.00 C ATOM 0 H ALA A 7 -11.920 -3.273 2.637 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.755 -3.279 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.361 -5.059 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.049 -5.600 2.501 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.446 -5.011 0.934 1.00 0.00 H new ATOM 108 N SER A 8 -9.309 -1.195 1.606 1.00 0.00 N ATOM 109 CA SER A 8 -8.442 -0.121 1.007 1.00 0.00 C ATOM 110 C SER A 8 -7.534 0.511 2.080 1.00 0.00 C ATOM 111 O SER A 8 -6.318 0.479 1.970 1.00 0.00 O ATOM 112 CB SER A 8 -9.422 0.910 0.428 1.00 0.00 C ATOM 113 OG SER A 8 -8.699 1.961 -0.209 1.00 0.00 O ATOM 0 H SER A 8 -10.247 -0.891 1.867 1.00 0.00 H new ATOM 0 HA SER A 8 -7.774 -0.514 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.089 0.429 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.048 1.317 1.223 1.00 0.00 H new ATOM 0 HG SER A 8 -9.329 2.615 -0.578 1.00 0.00 H new ATOM 119 N ALA A 9 -8.118 1.078 3.113 1.00 0.00 N ATOM 120 CA ALA A 9 -7.305 1.712 4.199 1.00 0.00 C ATOM 121 C ALA A 9 -6.679 0.625 5.082 1.00 0.00 C ATOM 122 O ALA A 9 -5.479 0.604 5.283 1.00 0.00 O ATOM 123 CB ALA A 9 -8.284 2.579 5.001 1.00 0.00 C ATOM 0 H ALA A 9 -9.128 1.128 3.249 1.00 0.00 H new ATOM 0 HA ALA A 9 -6.486 2.313 3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.751 3.073 5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.724 3.331 4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.073 1.950 5.414 1.00 0.00 H new ATOM 129 N GLY A 10 -7.481 -0.276 5.601 1.00 0.00 N ATOM 130 CA GLY A 10 -6.948 -1.370 6.467 1.00 0.00 C ATOM 131 C GLY A 10 -6.608 -2.589 5.604 1.00 0.00 C ATOM 132 O GLY A 10 -7.294 -3.592 5.651 1.00 0.00 O ATOM 0 H GLY A 10 -8.491 -0.298 5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.059 -1.028 6.997 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.685 -1.641 7.223 1.00 0.00 H new ATOM 136 N GLY A 11 -5.556 -2.510 4.819 1.00 0.00 N ATOM 137 CA GLY A 11 -5.168 -3.665 3.953 1.00 0.00 C ATOM 138 C GLY A 11 -4.222 -3.206 2.840 1.00 0.00 C ATOM 139 O GLY A 11 -3.026 -3.414 2.919 1.00 0.00 O ATOM 0 H GLY A 11 -4.951 -1.693 4.743 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.684 -4.433 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.059 -4.116 3.518 1.00 0.00 H new ATOM 143 N ALA A 12 -4.755 -2.588 1.812 1.00 0.00 N ATOM 144 CA ALA A 12 -3.910 -2.103 0.665 1.00 0.00 C ATOM 145 C ALA A 12 -2.843 -1.101 1.136 1.00 0.00 C ATOM 146 O ALA A 12 -1.679 -1.233 0.798 1.00 0.00 O ATOM 147 CB ALA A 12 -4.882 -1.432 -0.310 1.00 0.00 C ATOM 0 H ALA A 12 -5.752 -2.395 1.715 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.370 -2.928 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.331 -1.055 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.623 -2.159 -0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.385 -0.604 0.190 1.00 0.00 H new ATOM 153 N VAL A 13 -3.231 -0.110 1.911 1.00 0.00 N ATOM 154 CA VAL A 13 -2.246 0.906 2.414 1.00 0.00 C ATOM 155 C VAL A 13 -1.169 0.202 3.258 1.00 0.00 C ATOM 156 O VAL A 13 0.002 0.536 3.179 1.00 0.00 O ATOM 157 CB VAL A 13 -3.064 1.902 3.256 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.134 2.897 3.960 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.021 2.685 2.346 1.00 0.00 C ATOM 0 H VAL A 13 -4.192 0.038 2.218 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.728 1.423 1.606 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.628 1.341 4.001 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.728 3.594 4.551 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.451 2.356 4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.561 3.449 3.215 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.598 3.389 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.446 3.231 1.598 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.699 1.991 1.848 1.00 0.00 H new ATOM 169 N PHE A 14 -1.561 -0.773 4.051 1.00 0.00 N ATOM 170 CA PHE A 14 -0.574 -1.517 4.899 1.00 0.00 C ATOM 171 C PHE A 14 0.396 -2.309 4.008 1.00 0.00 C ATOM 172 O PHE A 14 1.581 -2.354 4.280 1.00 0.00 O ATOM 173 CB PHE A 14 -1.407 -2.461 5.775 1.00 0.00 C ATOM 174 CG PHE A 14 -0.575 -2.944 6.941 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.483 -2.172 8.107 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.106 -4.165 6.858 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.288 -2.621 9.186 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.876 -4.614 7.938 1.00 0.00 C ATOM 179 CZ PHE A 14 0.968 -3.841 9.102 1.00 0.00 C ATOM 0 H PHE A 14 -2.527 -1.085 4.146 1.00 0.00 H new ATOM 0 HA PHE A 14 0.031 -0.845 5.508 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.295 -1.945 6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.751 -3.311 5.185 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.007 -1.230 8.173 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.037 -4.761 5.960 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.358 -2.025 10.084 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.399 -5.557 7.873 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.563 -4.186 9.934 1.00 0.00 H new ATOM 189 N VAL A 15 -0.095 -2.925 2.951 1.00 0.00 N ATOM 190 CA VAL A 15 0.799 -3.713 2.033 1.00 0.00 C ATOM 191 C VAL A 15 1.846 -2.779 1.396 1.00 0.00 C ATOM 192 O VAL A 15 2.999 -3.147 1.249 1.00 0.00 O ATOM 193 CB VAL A 15 -0.127 -4.329 0.967 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.696 -5.054 -0.104 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.075 -5.342 1.622 1.00 0.00 C ATOM 0 H VAL A 15 -1.080 -2.915 2.685 1.00 0.00 H new ATOM 0 HA VAL A 15 1.349 -4.492 2.561 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.698 -3.524 0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.026 -5.483 -0.849 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.369 -4.346 -0.587 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.278 -5.849 0.361 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.727 -5.774 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.492 -6.134 2.093 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.680 -4.839 2.376 1.00 0.00 H new ATOM 205 N GLY A 16 1.449 -1.579 1.030 1.00 0.00 N ATOM 206 CA GLY A 16 2.403 -0.607 0.411 1.00 0.00 C ATOM 207 C GLY A 16 3.473 -0.203 1.433 1.00 0.00 C ATOM 208 O GLY A 16 4.640 -0.112 1.100 1.00 0.00 O ATOM 0 H GLY A 16 0.496 -1.232 1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.874 -1.054 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.864 0.276 0.067 1.00 0.00 H new ATOM 212 N LEU A 17 3.081 0.031 2.669 1.00 0.00 N ATOM 213 CA LEU A 17 4.072 0.424 3.726 1.00 0.00 C ATOM 214 C LEU A 17 5.036 -0.738 4.012 1.00 0.00 C ATOM 215 O LEU A 17 6.228 -0.528 4.134 1.00 0.00 O ATOM 216 CB LEU A 17 3.254 0.781 4.976 1.00 0.00 C ATOM 217 CG LEU A 17 3.797 2.072 5.604 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.835 2.558 6.688 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.172 1.809 6.233 1.00 0.00 C ATOM 0 H LEU A 17 2.115 -0.034 2.990 1.00 0.00 H new ATOM 0 HA LEU A 17 4.681 1.270 3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.205 0.909 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.303 -0.034 5.698 1.00 0.00 H new ATOM 0 HG LEU A 17 3.892 2.831 4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.222 3.475 7.133 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.858 2.753 6.246 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.739 1.793 7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.551 2.730 6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.079 1.045 7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.864 1.465 5.464 1.00 0.00 H new ATOM 231 N VAL A 18 4.531 -1.953 4.109 1.00 0.00 N ATOM 232 CA VAL A 18 5.423 -3.135 4.378 1.00 0.00 C ATOM 233 C VAL A 18 6.474 -3.237 3.255 1.00 0.00 C ATOM 234 O VAL A 18 7.629 -3.527 3.507 1.00 0.00 O ATOM 235 CB VAL A 18 4.497 -4.369 4.400 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.322 -5.662 4.453 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.593 -4.321 5.637 1.00 0.00 C ATOM 0 H VAL A 18 3.540 -2.176 4.013 1.00 0.00 H new ATOM 0 HA VAL A 18 5.963 -3.050 5.321 1.00 0.00 H new ATOM 0 HB VAL A 18 3.895 -4.356 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.651 -6.521 4.468 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.966 -5.719 3.575 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.936 -5.665 5.354 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.942 -5.195 5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.208 -4.317 6.537 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.985 -3.416 5.609 1.00 0.00 H new ATOM 247 N LEU A 19 6.073 -2.988 2.027 1.00 0.00 N ATOM 248 CA LEU A 19 7.029 -3.050 0.874 1.00 0.00 C ATOM 249 C LEU A 19 8.082 -1.937 1.012 1.00 0.00 C ATOM 250 O LEU A 19 9.251 -2.148 0.745 1.00 0.00 O ATOM 251 CB LEU A 19 6.168 -2.839 -0.377 1.00 0.00 C ATOM 252 CG LEU A 19 6.918 -3.330 -1.619 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.802 -4.852 -1.729 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.307 -2.683 -2.865 1.00 0.00 C ATOM 0 H LEU A 19 5.116 -2.743 1.774 1.00 0.00 H new ATOM 0 HA LEU A 19 7.569 -3.996 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.226 -3.377 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.922 -1.783 -0.485 1.00 0.00 H new ATOM 0 HG LEU A 19 7.970 -3.056 -1.537 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.338 -5.195 -2.614 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.234 -5.315 -0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.752 -5.132 -1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.837 -3.029 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.255 -2.960 -2.940 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.393 -1.599 -2.791 1.00 0.00 H new ATOM 266 N LEU A 20 7.666 -0.761 1.439 1.00 0.00 N ATOM 267 CA LEU A 20 8.621 0.383 1.615 1.00 0.00 C ATOM 268 C LEU A 20 9.703 0.001 2.640 1.00 0.00 C ATOM 269 O LEU A 20 10.877 0.235 2.421 1.00 0.00 O ATOM 270 CB LEU A 20 7.768 1.554 2.123 1.00 0.00 C ATOM 271 CG LEU A 20 8.490 2.882 1.870 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.461 3.999 1.684 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.386 3.219 3.066 1.00 0.00 C ATOM 0 H LEU A 20 6.697 -0.546 1.674 1.00 0.00 H new ATOM 0 HA LEU A 20 9.135 0.644 0.690 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.801 1.555 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.572 1.435 3.189 1.00 0.00 H new ATOM 0 HG LEU A 20 9.099 2.791 0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.977 4.942 1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.822 3.767 0.832 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.851 4.085 2.583 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.898 4.164 2.882 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.776 3.306 3.965 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.123 2.428 3.203 1.00 0.00 H new ATOM 285 N THR A 21 9.308 -0.591 3.747 1.00 0.00 N ATOM 286 CA THR A 21 10.296 -1.008 4.797 1.00 0.00 C ATOM 287 C THR A 21 11.159 -2.168 4.276 1.00 0.00 C ATOM 288 O THR A 21 12.338 -2.239 4.569 1.00 0.00 O ATOM 289 CB THR A 21 9.463 -1.440 6.016 1.00 0.00 C ATOM 290 OG1 THR A 21 8.466 -0.460 6.293 1.00 0.00 O ATOM 291 CG2 THR A 21 10.366 -1.600 7.242 1.00 0.00 C ATOM 0 H THR A 21 8.335 -0.804 3.968 1.00 0.00 H new ATOM 0 HA THR A 21 10.977 -0.199 5.060 1.00 0.00 H new ATOM 0 HB THR A 21 8.986 -2.394 5.792 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.938 -0.741 7.069 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.766 -1.906 8.099 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.123 -2.358 7.040 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.853 -0.650 7.461 1.00 0.00 H new ATOM 299 N LEU A 22 10.577 -3.062 3.500 1.00 0.00 N ATOM 300 CA LEU A 22 11.346 -4.222 2.938 1.00 0.00 C ATOM 301 C LEU A 22 12.530 -3.710 2.101 1.00 0.00 C ATOM 302 O LEU A 22 13.615 -4.259 2.162 1.00 0.00 O ATOM 303 CB LEU A 22 10.347 -4.988 2.062 1.00 0.00 C ATOM 304 CG LEU A 22 10.937 -6.338 1.641 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.686 -7.376 2.737 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.268 -6.798 0.342 1.00 0.00 C ATOM 0 H LEU A 22 9.593 -3.034 3.232 1.00 0.00 H new ATOM 0 HA LEU A 22 11.761 -4.860 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.418 -5.144 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.101 -4.399 1.178 1.00 0.00 H new ATOM 0 HG LEU A 22 12.011 -6.232 1.485 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.107 -8.335 2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.159 -7.049 3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.613 -7.485 2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.685 -7.758 0.038 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.195 -6.902 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.448 -6.061 -0.441 1.00 0.00 H new ATOM 318 N SER A 23 12.328 -2.664 1.331 1.00 0.00 N ATOM 319 CA SER A 23 13.439 -2.106 0.497 1.00 0.00 C ATOM 320 C SER A 23 14.327 -1.200 1.368 1.00 0.00 C ATOM 321 O SER A 23 13.827 -0.519 2.245 1.00 0.00 O ATOM 322 CB SER A 23 12.767 -1.296 -0.616 1.00 0.00 C ATOM 323 OG SER A 23 13.555 -1.390 -1.798 1.00 0.00 O ATOM 0 H SER A 23 11.438 -2.173 1.246 1.00 0.00 H new ATOM 0 HA SER A 23 14.073 -2.888 0.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.762 -1.674 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.664 -0.254 -0.314 1.00 0.00 H new ATOM 0 HG SER A 23 13.131 -0.875 -2.516 1.00 0.00 H new ATOM 329 N PRO A 24 15.617 -1.219 1.106 1.00 0.00 N ATOM 330 CA PRO A 24 16.569 -0.380 1.891 1.00 0.00 C ATOM 331 C PRO A 24 16.390 1.109 1.543 1.00 0.00 C ATOM 332 O PRO A 24 17.054 1.639 0.669 1.00 0.00 O ATOM 333 CB PRO A 24 17.941 -0.909 1.471 1.00 0.00 C ATOM 334 CG PRO A 24 17.730 -1.508 0.119 1.00 0.00 C ATOM 335 CD PRO A 24 16.312 -2.004 0.073 1.00 0.00 C ATOM 0 HA PRO A 24 16.419 -0.442 2.969 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.679 -0.107 1.436 1.00 0.00 H new ATOM 0 HB3 PRO A 24 18.310 -1.652 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.905 -0.768 -0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.430 -2.325 -0.054 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.868 -1.848 -0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.258 -3.072 0.282 1.00 0.00 H new ATOM 343 N HIS A 25 15.487 1.778 2.225 1.00 0.00 N ATOM 344 CA HIS A 25 15.238 3.230 1.953 1.00 0.00 C ATOM 345 C HIS A 25 14.795 3.951 3.241 1.00 0.00 C ATOM 346 O HIS A 25 13.707 4.498 3.316 1.00 0.00 O ATOM 347 CB HIS A 25 14.131 3.238 0.889 1.00 0.00 C ATOM 348 CG HIS A 25 14.149 4.545 0.144 1.00 0.00 C ATOM 349 ND1 HIS A 25 13.646 5.713 0.693 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.605 4.883 -1.106 1.00 0.00 C ATOM 351 CE1 HIS A 25 13.809 6.692 -0.215 1.00 0.00 C ATOM 352 NE2 HIS A 25 14.389 6.240 -1.331 1.00 0.00 N ATOM 0 H HIS A 25 14.909 1.376 2.963 1.00 0.00 H new ATOM 0 HA HIS A 25 16.129 3.755 1.610 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.276 2.411 0.194 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.159 3.091 1.361 1.00 0.00 H new ATOM 0 HD1 HIS A 25 13.228 5.813 1.618 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.062 4.201 -1.808 1.00 0.00 H new ATOM 0 HE1 HIS A 25 13.508 7.718 -0.061 1.00 0.00 H new ATOM 360 N TYR A 26 15.632 3.952 4.254 1.00 0.00 N ATOM 361 CA TYR A 26 15.280 4.629 5.546 1.00 0.00 C ATOM 362 C TYR A 26 16.447 5.504 6.020 1.00 0.00 C ATOM 363 O TYR A 26 17.579 5.056 6.072 1.00 0.00 O ATOM 364 CB TYR A 26 15.006 3.494 6.543 1.00 0.00 C ATOM 365 CG TYR A 26 13.546 3.103 6.486 1.00 0.00 C ATOM 366 CD1 TYR A 26 13.058 2.387 5.387 1.00 0.00 C ATOM 367 CD2 TYR A 26 12.679 3.456 7.529 1.00 0.00 C ATOM 368 CE1 TYR A 26 11.711 2.027 5.328 1.00 0.00 C ATOM 369 CE2 TYR A 26 11.328 3.092 7.469 1.00 0.00 C ATOM 370 CZ TYR A 26 10.844 2.377 6.366 1.00 0.00 C ATOM 371 OH TYR A 26 9.514 2.016 6.302 1.00 0.00 O ATOM 0 H TYR A 26 16.551 3.509 4.241 1.00 0.00 H new ATOM 0 HA TYR A 26 14.416 5.285 5.443 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.632 2.633 6.309 1.00 0.00 H new ATOM 0 HB3 TYR A 26 15.267 3.813 7.552 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.725 2.113 4.583 1.00 0.00 H new ATOM 0 HD2 TYR A 26 13.053 4.008 8.379 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.338 1.476 4.477 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.659 3.362 8.273 1.00 0.00 H new ATOM 0 HH TYR A 26 9.438 1.039 6.331 1.00 0.00 H new ATOM 381 N LYS A 27 16.176 6.741 6.364 1.00 0.00 N ATOM 382 CA LYS A 27 17.264 7.658 6.840 1.00 0.00 C ATOM 383 C LYS A 27 17.533 7.481 8.348 1.00 0.00 C ATOM 384 O LYS A 27 16.771 6.791 9.010 1.00 0.00 O ATOM 385 CB LYS A 27 16.787 9.086 6.518 1.00 0.00 C ATOM 386 CG LYS A 27 15.569 9.474 7.374 1.00 0.00 C ATOM 387 CD LYS A 27 16.009 10.358 8.547 1.00 0.00 C ATOM 388 CE LYS A 27 15.648 9.678 9.877 1.00 0.00 C ATOM 389 NZ LYS A 27 16.914 9.631 10.667 1.00 0.00 N ATOM 390 OXT LYS A 27 18.503 8.051 8.822 1.00 0.00 O ATOM 0 H LYS A 27 15.245 7.157 6.336 1.00 0.00 H new ATOM 0 HA LYS A 27 18.209 7.437 6.344 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.599 9.792 6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 27 16.529 9.156 5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.839 10.005 6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 27 15.078 8.576 7.749 1.00 0.00 H new ATOM 0 HD2 LYS A 27 17.084 10.534 8.498 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.523 11.332 8.482 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.878 10.239 10.406 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.254 8.676 9.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.754 9.103 11.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.654 9.158 10.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.218 10.599 10.894 1.00 0.00 H new TER 404 LYS A 27