USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.607 (180deg=-0.166) USER MOD Single : A 5 MET CE :methyl -172:sc= 0 (180deg=-0.0513) USER MOD Single : A 8 SER OG : rot -30:sc= 0.362 USER MOD Single : A 21 THR OG1 : rot 86:sc= 0.163 USER MOD Single : A 23 SER OG : rot 79:sc= 0.052 USER MOD Single : A 25 HIS : no HD1:sc= -0.42 K(o=-0.42,f=-1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -178:sc= 1.19 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.065 -10.331 17.115 1.00 0.00 N ATOM 2 CA MET A 1 -8.673 -9.998 15.707 1.00 0.00 C ATOM 3 C MET A 1 -8.967 -11.170 14.746 1.00 0.00 C ATOM 4 O MET A 1 -8.228 -11.402 13.805 1.00 0.00 O ATOM 5 CB MET A 1 -7.168 -9.671 15.747 1.00 0.00 C ATOM 6 CG MET A 1 -6.345 -10.891 16.188 1.00 0.00 C ATOM 7 SD MET A 1 -5.844 -10.694 17.917 1.00 0.00 S ATOM 8 CE MET A 1 -4.285 -11.608 17.813 1.00 0.00 C ATOM 0 H1 MET A 1 -9.806 -9.675 17.433 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.426 -11.306 17.154 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.235 -10.244 17.736 1.00 0.00 H new ATOM 0 HA MET A 1 -9.250 -9.153 15.330 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.838 -9.344 14.761 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.991 -8.843 16.433 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.934 -11.801 16.071 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.465 -10.997 15.554 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.800 -11.612 18.789 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.485 -12.634 17.503 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.631 -11.130 17.084 1.00 0.00 H new ATOM 20 N ASP A 2 -10.039 -11.900 14.968 1.00 0.00 N ATOM 21 CA ASP A 2 -10.381 -13.045 14.065 1.00 0.00 C ATOM 22 C ASP A 2 -11.273 -12.545 12.921 1.00 0.00 C ATOM 23 O ASP A 2 -11.030 -12.843 11.768 1.00 0.00 O ATOM 24 CB ASP A 2 -11.126 -14.059 14.943 1.00 0.00 C ATOM 25 CG ASP A 2 -11.268 -15.390 14.197 1.00 0.00 C ATOM 26 OD1 ASP A 2 -10.360 -16.198 14.290 1.00 0.00 O ATOM 27 OD2 ASP A 2 -12.282 -15.576 13.545 1.00 0.00 O ATOM 0 H ASP A 2 -10.691 -11.750 15.738 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.498 -13.497 13.613 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.585 -14.211 15.877 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.111 -13.672 15.205 1.00 0.00 H new ATOM 32 N ARG A 3 -12.295 -11.785 13.237 1.00 0.00 N ATOM 33 CA ARG A 3 -13.212 -11.249 12.181 1.00 0.00 C ATOM 34 C ARG A 3 -12.921 -9.762 11.897 1.00 0.00 C ATOM 35 O ARG A 3 -13.371 -9.233 10.897 1.00 0.00 O ATOM 36 CB ARG A 3 -14.625 -11.429 12.751 1.00 0.00 C ATOM 37 CG ARG A 3 -15.661 -11.321 11.626 1.00 0.00 C ATOM 38 CD ARG A 3 -15.769 -12.659 10.885 1.00 0.00 C ATOM 39 NE ARG A 3 -16.106 -12.308 9.472 1.00 0.00 N ATOM 40 CZ ARG A 3 -15.915 -13.179 8.518 1.00 0.00 C ATOM 41 NH1 ARG A 3 -14.712 -13.364 8.036 1.00 0.00 N ATOM 42 NH2 ARG A 3 -16.929 -13.863 8.051 1.00 0.00 N ATOM 0 H ARG A 3 -12.535 -11.511 14.190 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.084 -11.770 11.232 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -14.708 -12.399 13.241 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.819 -10.671 13.510 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.631 -11.045 12.039 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.374 -10.532 10.930 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.832 -13.214 10.939 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.540 -13.291 11.327 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.486 -11.387 9.253 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.927 -12.828 8.406 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.560 -14.044 7.291 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.863 -13.714 8.432 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.785 -14.544 7.306 1.00 0.00 H new ATOM 56 N GLU A 4 -12.184 -9.088 12.757 1.00 0.00 N ATOM 57 CA GLU A 4 -11.871 -7.635 12.535 1.00 0.00 C ATOM 58 C GLU A 4 -10.854 -7.459 11.399 1.00 0.00 C ATOM 59 O GLU A 4 -11.049 -6.640 10.519 1.00 0.00 O ATOM 60 CB GLU A 4 -11.280 -7.114 13.854 1.00 0.00 C ATOM 61 CG GLU A 4 -12.244 -7.374 15.021 1.00 0.00 C ATOM 62 CD GLU A 4 -11.647 -8.434 15.952 1.00 0.00 C ATOM 63 OE1 GLU A 4 -11.855 -9.608 15.695 1.00 0.00 O ATOM 64 OE2 GLU A 4 -10.986 -8.054 16.904 1.00 0.00 O ATOM 0 H GLU A 4 -11.785 -9.486 13.607 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.769 -7.086 12.250 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.325 -7.603 14.049 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.080 -6.046 13.772 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.422 -6.450 15.572 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.209 -7.710 14.641 1.00 0.00 H new ATOM 71 N MET A 5 -9.775 -8.211 11.417 1.00 0.00 N ATOM 72 CA MET A 5 -8.737 -8.089 10.339 1.00 0.00 C ATOM 73 C MET A 5 -9.204 -8.779 9.048 1.00 0.00 C ATOM 74 O MET A 5 -9.068 -8.225 7.972 1.00 0.00 O ATOM 75 CB MET A 5 -7.479 -8.768 10.895 1.00 0.00 C ATOM 76 CG MET A 5 -6.227 -8.077 10.342 1.00 0.00 C ATOM 77 SD MET A 5 -4.980 -9.323 9.922 1.00 0.00 S ATOM 78 CE MET A 5 -4.541 -9.807 11.611 1.00 0.00 C ATOM 0 H MET A 5 -9.568 -8.906 12.134 1.00 0.00 H new ATOM 0 HA MET A 5 -8.549 -7.047 10.082 1.00 0.00 H new ATOM 0 HB2 MET A 5 -7.480 -8.721 11.984 1.00 0.00 H new ATOM 0 HB3 MET A 5 -7.474 -9.823 10.622 1.00 0.00 H new ATOM 0 HG2 MET A 5 -6.483 -7.492 9.459 1.00 0.00 H new ATOM 0 HG3 MET A 5 -5.827 -7.382 11.080 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.678 -10.473 11.586 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.297 -8.918 12.192 1.00 0.00 H new ATOM 0 HE3 MET A 5 -5.383 -10.322 12.072 1.00 0.00 H new ATOM 88 N ALA A 6 -9.745 -9.978 9.153 1.00 0.00 N ATOM 89 CA ALA A 6 -10.235 -10.745 7.954 1.00 0.00 C ATOM 90 C ALA A 6 -9.150 -10.857 6.859 1.00 0.00 C ATOM 91 O ALA A 6 -9.448 -10.825 5.677 1.00 0.00 O ATOM 92 CB ALA A 6 -11.463 -9.976 7.451 1.00 0.00 C ATOM 0 H ALA A 6 -9.869 -10.466 10.040 1.00 0.00 H new ATOM 0 HA ALA A 6 -10.484 -11.773 8.217 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.874 -10.479 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.217 -9.941 8.237 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.172 -8.961 7.182 1.00 0.00 H new ATOM 98 N ALA A 7 -7.897 -10.995 7.256 1.00 0.00 N ATOM 99 CA ALA A 7 -6.751 -11.121 6.289 1.00 0.00 C ATOM 100 C ALA A 7 -6.741 -9.997 5.235 1.00 0.00 C ATOM 101 O ALA A 7 -6.532 -10.238 4.058 1.00 0.00 O ATOM 102 CB ALA A 7 -6.920 -12.493 5.637 1.00 0.00 C ATOM 0 H ALA A 7 -7.617 -11.026 8.236 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.796 -11.028 6.805 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.117 -12.655 4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.882 -13.267 6.403 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.881 -12.536 5.124 1.00 0.00 H new ATOM 108 N SER A 8 -6.953 -8.775 5.655 1.00 0.00 N ATOM 109 CA SER A 8 -6.947 -7.621 4.697 1.00 0.00 C ATOM 110 C SER A 8 -5.549 -6.977 4.610 1.00 0.00 C ATOM 111 O SER A 8 -5.369 -6.010 3.887 1.00 0.00 O ATOM 112 CB SER A 8 -7.966 -6.623 5.257 1.00 0.00 C ATOM 113 OG SER A 8 -8.145 -5.551 4.335 1.00 0.00 O ATOM 0 H SER A 8 -7.132 -8.523 6.627 1.00 0.00 H new ATOM 0 HA SER A 8 -7.201 -7.941 3.686 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.918 -7.123 5.438 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.622 -6.237 6.216 1.00 0.00 H new ATOM 0 HG SER A 8 -7.314 -5.407 3.835 1.00 0.00 H new ATOM 119 N ALA A 9 -4.564 -7.490 5.335 1.00 0.00 N ATOM 120 CA ALA A 9 -3.177 -6.915 5.309 1.00 0.00 C ATOM 121 C ALA A 9 -3.247 -5.412 5.602 1.00 0.00 C ATOM 122 O ALA A 9 -2.802 -4.595 4.815 1.00 0.00 O ATOM 123 CB ALA A 9 -2.633 -7.193 3.902 1.00 0.00 C ATOM 0 H ALA A 9 -4.673 -8.296 5.951 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.524 -7.357 6.062 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.621 -6.797 3.818 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.618 -8.268 3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.273 -6.712 3.163 1.00 0.00 H new ATOM 129 N GLY A 10 -3.823 -5.049 6.728 1.00 0.00 N ATOM 130 CA GLY A 10 -3.957 -3.603 7.092 1.00 0.00 C ATOM 131 C GLY A 10 -5.157 -3.031 6.335 1.00 0.00 C ATOM 132 O GLY A 10 -6.133 -2.608 6.926 1.00 0.00 O ATOM 0 H GLY A 10 -4.208 -5.699 7.413 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.098 -3.493 8.167 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.049 -3.059 6.832 1.00 0.00 H new ATOM 136 N GLY A 11 -5.072 -3.028 5.028 1.00 0.00 N ATOM 137 CA GLY A 11 -6.174 -2.503 4.173 1.00 0.00 C ATOM 138 C GLY A 11 -5.578 -1.860 2.918 1.00 0.00 C ATOM 139 O GLY A 11 -5.908 -0.733 2.597 1.00 0.00 O ATOM 0 H GLY A 11 -4.266 -3.376 4.509 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.851 -3.311 3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.762 -1.771 4.726 1.00 0.00 H new ATOM 143 N ALA A 12 -4.697 -2.571 2.230 1.00 0.00 N ATOM 144 CA ALA A 12 -4.013 -2.068 0.983 1.00 0.00 C ATOM 145 C ALA A 12 -2.918 -1.051 1.349 1.00 0.00 C ATOM 146 O ALA A 12 -1.798 -1.149 0.884 1.00 0.00 O ATOM 147 CB ALA A 12 -5.085 -1.437 0.082 1.00 0.00 C ATOM 0 H ALA A 12 -4.416 -3.515 2.496 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.526 -2.887 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.620 -1.063 -0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.833 -2.187 -0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.564 -0.612 0.609 1.00 0.00 H new ATOM 153 N VAL A 13 -3.240 -0.089 2.185 1.00 0.00 N ATOM 154 CA VAL A 13 -2.247 0.953 2.618 1.00 0.00 C ATOM 155 C VAL A 13 -1.053 0.272 3.306 1.00 0.00 C ATOM 156 O VAL A 13 0.091 0.590 3.039 1.00 0.00 O ATOM 157 CB VAL A 13 -2.995 1.852 3.620 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.080 2.986 4.096 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.237 2.467 2.964 1.00 0.00 C ATOM 0 H VAL A 13 -4.168 0.020 2.594 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.863 1.528 1.775 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.296 1.237 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.619 3.616 4.804 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.200 2.564 4.582 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.769 3.586 3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.754 3.099 3.686 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.936 3.067 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.905 1.672 2.634 1.00 0.00 H new ATOM 169 N PHE A 14 -1.331 -0.664 4.188 1.00 0.00 N ATOM 170 CA PHE A 14 -0.244 -1.391 4.915 1.00 0.00 C ATOM 171 C PHE A 14 0.570 -2.267 3.948 1.00 0.00 C ATOM 172 O PHE A 14 1.764 -2.404 4.114 1.00 0.00 O ATOM 173 CB PHE A 14 -0.961 -2.247 5.963 1.00 0.00 C ATOM 174 CG PHE A 14 0.013 -2.652 7.046 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.469 -1.707 7.973 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.464 -3.976 7.121 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.372 -2.084 8.974 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.366 -4.354 8.122 1.00 0.00 C ATOM 179 CZ PHE A 14 1.822 -3.408 9.049 1.00 0.00 C ATOM 0 H PHE A 14 -2.277 -0.956 4.435 1.00 0.00 H new ATOM 0 HA PHE A 14 0.467 -0.704 5.375 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.790 -1.688 6.397 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.386 -3.134 5.493 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.123 -0.685 7.916 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.115 -4.706 6.406 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.722 -1.354 9.689 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.711 -5.376 8.180 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.520 -3.699 9.820 1.00 0.00 H new ATOM 189 N VAL A 15 -0.062 -2.847 2.945 1.00 0.00 N ATOM 190 CA VAL A 15 0.684 -3.706 1.964 1.00 0.00 C ATOM 191 C VAL A 15 1.792 -2.863 1.309 1.00 0.00 C ATOM 192 O VAL A 15 2.928 -3.292 1.217 1.00 0.00 O ATOM 193 CB VAL A 15 -0.354 -4.176 0.928 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.338 -4.943 -0.205 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.374 -5.104 1.599 1.00 0.00 C ATOM 0 H VAL A 15 -1.062 -2.761 2.766 1.00 0.00 H new ATOM 0 HA VAL A 15 1.160 -4.566 2.435 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.858 -3.299 0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.407 -5.270 -0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.062 -4.292 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.851 -5.813 0.205 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.106 -5.434 0.862 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.860 -5.971 2.013 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.882 -4.567 2.400 1.00 0.00 H new ATOM 205 N GLY A 16 1.464 -1.665 0.875 1.00 0.00 N ATOM 206 CA GLY A 16 2.483 -0.773 0.243 1.00 0.00 C ATOM 207 C GLY A 16 3.489 -0.333 1.315 1.00 0.00 C ATOM 208 O GLY A 16 4.672 -0.238 1.049 1.00 0.00 O ATOM 0 H GLY A 16 0.526 -1.268 0.934 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.996 -1.298 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.999 0.097 -0.200 1.00 0.00 H new ATOM 212 N LEU A 17 3.020 -0.077 2.523 1.00 0.00 N ATOM 213 CA LEU A 17 3.931 0.349 3.639 1.00 0.00 C ATOM 214 C LEU A 17 4.923 -0.781 3.960 1.00 0.00 C ATOM 215 O LEU A 17 6.102 -0.536 4.146 1.00 0.00 O ATOM 216 CB LEU A 17 3.021 0.631 4.845 1.00 0.00 C ATOM 217 CG LEU A 17 3.179 2.088 5.295 1.00 0.00 C ATOM 218 CD1 LEU A 17 1.823 2.797 5.240 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.710 2.125 6.732 1.00 0.00 C ATOM 0 H LEU A 17 2.036 -0.147 2.782 1.00 0.00 H new ATOM 0 HA LEU A 17 4.515 1.230 3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.982 0.435 4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.273 -0.041 5.666 1.00 0.00 H new ATOM 0 HG LEU A 17 3.880 2.594 4.631 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.940 3.832 5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.442 2.774 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.120 2.290 5.901 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.822 3.161 7.052 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.008 1.615 7.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.678 1.625 6.775 1.00 0.00 H new ATOM 231 N VAL A 18 4.450 -2.011 4.015 1.00 0.00 N ATOM 232 CA VAL A 18 5.352 -3.176 4.309 1.00 0.00 C ATOM 233 C VAL A 18 6.446 -3.247 3.228 1.00 0.00 C ATOM 234 O VAL A 18 7.598 -3.498 3.527 1.00 0.00 O ATOM 235 CB VAL A 18 4.445 -4.423 4.280 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.284 -5.705 4.209 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.590 -4.468 5.551 1.00 0.00 C ATOM 0 H VAL A 18 3.471 -2.257 3.868 1.00 0.00 H new ATOM 0 HA VAL A 18 5.854 -3.093 5.273 1.00 0.00 H new ATOM 0 HB VAL A 18 3.809 -4.361 3.397 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.623 -6.572 4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.892 -5.692 3.305 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.934 -5.764 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.950 -5.350 5.528 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.240 -4.514 6.425 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.971 -3.572 5.605 1.00 0.00 H new ATOM 247 N LEU A 19 6.078 -3.014 1.984 1.00 0.00 N ATOM 248 CA LEU A 19 7.068 -3.046 0.857 1.00 0.00 C ATOM 249 C LEU A 19 8.112 -1.931 1.046 1.00 0.00 C ATOM 250 O LEU A 19 9.293 -2.151 0.855 1.00 0.00 O ATOM 251 CB LEU A 19 6.239 -2.808 -0.412 1.00 0.00 C ATOM 252 CG LEU A 19 7.075 -3.126 -1.658 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.300 -4.080 -2.570 1.00 0.00 C ATOM 254 CD2 LEU A 19 7.370 -1.828 -2.419 1.00 0.00 C ATOM 0 H LEU A 19 5.121 -2.801 1.701 1.00 0.00 H new ATOM 0 HA LEU A 19 7.614 -3.988 0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.346 -3.433 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.902 -1.772 -0.446 1.00 0.00 H new ATOM 0 HG LEU A 19 8.011 -3.595 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.897 -4.304 -3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.087 -5.004 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.363 -3.613 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.964 -2.053 -3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.432 -1.361 -2.720 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.924 -1.146 -1.774 1.00 0.00 H new ATOM 266 N LEU A 20 7.676 -0.746 1.425 1.00 0.00 N ATOM 267 CA LEU A 20 8.628 0.395 1.640 1.00 0.00 C ATOM 268 C LEU A 20 9.653 0.027 2.727 1.00 0.00 C ATOM 269 O LEU A 20 10.839 0.248 2.563 1.00 0.00 O ATOM 270 CB LEU A 20 7.759 1.577 2.087 1.00 0.00 C ATOM 271 CG LEU A 20 8.506 2.897 1.859 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.499 4.015 1.584 1.00 0.00 C ATOM 273 CD2 LEU A 20 9.325 3.250 3.106 1.00 0.00 C ATOM 0 H LEU A 20 6.696 -0.522 1.595 1.00 0.00 H new ATOM 0 HA LEU A 20 9.192 0.636 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.822 1.580 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.504 1.472 3.141 1.00 0.00 H new ATOM 0 HG LEU A 20 9.174 2.787 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.031 4.952 1.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.917 3.770 0.695 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.830 4.120 2.438 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.854 4.188 2.940 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.658 3.356 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.046 2.457 3.304 1.00 0.00 H new ATOM 285 N THR A 21 9.196 -0.535 3.825 1.00 0.00 N ATOM 286 CA THR A 21 10.126 -0.933 4.934 1.00 0.00 C ATOM 287 C THR A 21 11.083 -2.034 4.446 1.00 0.00 C ATOM 288 O THR A 21 12.232 -2.080 4.850 1.00 0.00 O ATOM 289 CB THR A 21 9.226 -1.439 6.072 1.00 0.00 C ATOM 290 OG1 THR A 21 8.276 -0.434 6.405 1.00 0.00 O ATOM 291 CG2 THR A 21 10.073 -1.761 7.307 1.00 0.00 C ATOM 0 H THR A 21 8.212 -0.736 4.001 1.00 0.00 H new ATOM 0 HA THR A 21 10.747 -0.103 5.270 1.00 0.00 H new ATOM 0 HB THR A 21 8.711 -2.342 5.744 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.498 -0.511 5.814 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.427 -2.119 8.108 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.802 -2.532 7.057 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.594 -0.862 7.635 1.00 0.00 H new ATOM 299 N LEU A 22 10.620 -2.907 3.574 1.00 0.00 N ATOM 300 CA LEU A 22 11.497 -4.000 3.041 1.00 0.00 C ATOM 301 C LEU A 22 12.662 -3.387 2.246 1.00 0.00 C ATOM 302 O LEU A 22 13.759 -3.913 2.252 1.00 0.00 O ATOM 303 CB LEU A 22 10.604 -4.855 2.124 1.00 0.00 C ATOM 304 CG LEU A 22 10.342 -6.238 2.741 1.00 0.00 C ATOM 305 CD1 LEU A 22 11.665 -6.971 2.985 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.587 -6.092 4.068 1.00 0.00 C ATOM 0 H LEU A 22 9.668 -2.907 3.209 1.00 0.00 H new ATOM 0 HA LEU A 22 11.927 -4.604 3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.657 -4.344 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.082 -4.972 1.151 1.00 0.00 H new ATOM 0 HG LEU A 22 9.736 -6.816 2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.464 -7.949 3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.191 -7.098 2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.283 -6.388 3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.407 -7.079 4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.183 -5.499 4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.634 -5.594 3.891 1.00 0.00 H new ATOM 318 N SER A 23 12.426 -2.277 1.577 1.00 0.00 N ATOM 319 CA SER A 23 13.505 -1.607 0.786 1.00 0.00 C ATOM 320 C SER A 23 14.367 -0.748 1.729 1.00 0.00 C ATOM 321 O SER A 23 13.855 0.166 2.350 1.00 0.00 O ATOM 322 CB SER A 23 12.782 -0.722 -0.237 1.00 0.00 C ATOM 323 OG SER A 23 11.884 -1.518 -1.006 1.00 0.00 O ATOM 0 H SER A 23 11.522 -1.806 1.548 1.00 0.00 H new ATOM 0 HA SER A 23 14.163 -2.322 0.293 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.235 0.070 0.274 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.507 -0.238 -0.891 1.00 0.00 H new ATOM 0 HG SER A 23 11.070 -1.687 -0.487 1.00 0.00 H new ATOM 329 N PRO A 24 15.644 -1.062 1.820 1.00 0.00 N ATOM 330 CA PRO A 24 16.569 -0.296 2.710 1.00 0.00 C ATOM 331 C PRO A 24 16.834 1.117 2.163 1.00 0.00 C ATOM 332 O PRO A 24 17.124 1.297 0.993 1.00 0.00 O ATOM 333 CB PRO A 24 17.844 -1.139 2.717 1.00 0.00 C ATOM 334 CG PRO A 24 17.802 -1.907 1.438 1.00 0.00 C ATOM 335 CD PRO A 24 16.353 -2.143 1.117 1.00 0.00 C ATOM 0 HA PRO A 24 16.160 -0.143 3.709 1.00 0.00 H new ATOM 0 HB2 PRO A 24 18.733 -0.511 2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.872 -1.807 3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 24 18.289 -1.350 0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 24 18.334 -2.853 1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.172 -2.104 0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.024 -3.124 1.461 1.00 0.00 H new ATOM 343 N HIS A 25 16.735 2.118 3.009 1.00 0.00 N ATOM 344 CA HIS A 25 16.973 3.530 2.567 1.00 0.00 C ATOM 345 C HIS A 25 17.670 4.339 3.680 1.00 0.00 C ATOM 346 O HIS A 25 17.116 5.284 4.217 1.00 0.00 O ATOM 347 CB HIS A 25 15.570 4.075 2.265 1.00 0.00 C ATOM 348 CG HIS A 25 15.625 5.025 1.100 1.00 0.00 C ATOM 349 ND1 HIS A 25 14.883 4.823 -0.052 1.00 0.00 N ATOM 350 CD2 HIS A 25 16.329 6.188 0.897 1.00 0.00 C ATOM 351 CE1 HIS A 25 15.153 5.840 -0.890 1.00 0.00 C ATOM 352 NE2 HIS A 25 16.028 6.700 -0.363 1.00 0.00 N ATOM 0 H HIS A 25 16.497 2.015 3.995 1.00 0.00 H new ATOM 0 HA HIS A 25 17.630 3.596 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 25 14.892 3.252 2.041 1.00 0.00 H new ATOM 0 HB3 HIS A 25 15.173 4.586 3.142 1.00 0.00 H new ATOM 0 HD2 HIS A 25 17.010 6.636 1.605 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.715 5.948 -1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.397 7.549 -0.791 1.00 0.00 H new ATOM 360 N TYR A 26 18.883 3.972 4.030 1.00 0.00 N ATOM 361 CA TYR A 26 19.624 4.708 5.108 1.00 0.00 C ATOM 362 C TYR A 26 20.700 5.624 4.500 1.00 0.00 C ATOM 363 O TYR A 26 21.888 5.376 4.626 1.00 0.00 O ATOM 364 CB TYR A 26 20.252 3.621 5.993 1.00 0.00 C ATOM 365 CG TYR A 26 19.210 3.044 6.926 1.00 0.00 C ATOM 366 CD1 TYR A 26 18.910 3.689 8.133 1.00 0.00 C ATOM 367 CD2 TYR A 26 18.544 1.861 6.581 1.00 0.00 C ATOM 368 CE1 TYR A 26 17.947 3.152 8.994 1.00 0.00 C ATOM 369 CE2 TYR A 26 17.581 1.324 7.442 1.00 0.00 C ATOM 370 CZ TYR A 26 17.281 1.969 8.648 1.00 0.00 C ATOM 371 OH TYR A 26 16.332 1.438 9.496 1.00 0.00 O ATOM 0 H TYR A 26 19.393 3.192 3.614 1.00 0.00 H new ATOM 0 HA TYR A 26 18.964 5.355 5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 26 20.671 2.831 5.370 1.00 0.00 H new ATOM 0 HB3 TYR A 26 21.075 4.042 6.570 1.00 0.00 H new ATOM 0 HD1 TYR A 26 19.423 4.602 8.399 1.00 0.00 H new ATOM 0 HD2 TYR A 26 18.774 1.363 5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.717 3.649 9.925 1.00 0.00 H new ATOM 0 HE2 TYR A 26 17.069 0.411 7.176 1.00 0.00 H new ATOM 0 HH TYR A 26 15.966 0.617 9.105 1.00 0.00 H new ATOM 381 N LYS A 27 20.287 6.683 3.842 1.00 0.00 N ATOM 382 CA LYS A 27 21.266 7.637 3.216 1.00 0.00 C ATOM 383 C LYS A 27 20.604 8.992 2.905 1.00 0.00 C ATOM 384 O LYS A 27 19.383 9.055 2.849 1.00 0.00 O ATOM 385 CB LYS A 27 21.764 6.956 1.929 1.00 0.00 C ATOM 386 CG LYS A 27 20.604 6.709 0.953 1.00 0.00 C ATOM 387 CD LYS A 27 20.604 7.782 -0.140 1.00 0.00 C ATOM 388 CE LYS A 27 19.165 8.039 -0.607 1.00 0.00 C ATOM 389 NZ LYS A 27 18.703 9.247 0.139 1.00 0.00 N ATOM 390 OXT LYS A 27 21.335 9.951 2.719 1.00 0.00 O ATOM 0 H LYS A 27 19.306 6.931 3.710 1.00 0.00 H new ATOM 0 HA LYS A 27 22.092 7.852 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.519 7.581 1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.244 6.009 2.177 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.699 5.720 0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 27 19.656 6.725 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.044 8.704 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.218 7.459 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.128 8.207 -1.683 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.527 7.181 -0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.715 9.453 -0.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.771 9.071 1.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.301 10.060 -0.113 1.00 0.00 H new TER 404 LYS A 27