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 23 SER OG : rot -59:sc= 1.25 USER MOD Set 1.2: A 25 HIS : no HD1:sc= 1.1 K(o=2.3,f=-2.9) USER MOD Single : A 1 MET CE :methyl 178:sc= 0 (180deg=-0.0123) USER MOD Single : A 1 MET N :NH3+ -109:sc= 0.948 (180deg=-0.0896) 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 21 THR OG1 : rot 82:sc= 0.2 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.642 -3.722 -6.906 1.00 0.00 N ATOM 2 CA MET A 1 -17.640 -3.035 -7.782 1.00 0.00 C ATOM 3 C MET A 1 -17.516 -1.553 -7.393 1.00 0.00 C ATOM 4 O MET A 1 -18.318 -1.049 -6.627 1.00 0.00 O ATOM 5 CB MET A 1 -18.172 -3.174 -9.215 1.00 0.00 C ATOM 6 CG MET A 1 -17.446 -4.319 -9.930 1.00 0.00 C ATOM 7 SD MET A 1 -18.345 -4.756 -11.440 1.00 0.00 S ATOM 8 CE MET A 1 -17.716 -3.422 -12.490 1.00 0.00 C ATOM 0 H1 MET A 1 -18.150 -4.369 -6.257 1.00 0.00 H new ATOM 0 H2 MET A 1 -19.166 -3.012 -6.356 1.00 0.00 H new ATOM 0 H3 MET A 1 -19.306 -4.262 -7.496 1.00 0.00 H new ATOM 0 HA MET A 1 -16.648 -3.475 -7.680 1.00 0.00 H new ATOM 0 HB2 MET A 1 -19.245 -3.366 -9.197 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.024 -2.241 -9.760 1.00 0.00 H new ATOM 0 HG2 MET A 1 -16.427 -4.021 -10.175 1.00 0.00 H new ATOM 0 HG3 MET A 1 -17.375 -5.186 -9.273 1.00 0.00 H new ATOM 0 HE1 MET A 1 -18.125 -3.527 -13.495 1.00 0.00 H new ATOM 0 HE2 MET A 1 -18.016 -2.460 -12.075 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.628 -3.475 -12.533 1.00 0.00 H new ATOM 20 N ASP A 2 -16.517 -0.873 -7.925 1.00 0.00 N ATOM 21 CA ASP A 2 -16.273 0.584 -7.637 1.00 0.00 C ATOM 22 C ASP A 2 -15.867 0.816 -6.169 1.00 0.00 C ATOM 23 O ASP A 2 -14.753 1.225 -5.899 1.00 0.00 O ATOM 24 CB ASP A 2 -17.574 1.320 -7.988 1.00 0.00 C ATOM 25 CG ASP A 2 -17.267 2.786 -8.295 1.00 0.00 C ATOM 26 OD1 ASP A 2 -17.209 3.564 -7.359 1.00 0.00 O ATOM 27 OD2 ASP A 2 -17.093 3.106 -9.458 1.00 0.00 O ATOM 0 H ASP A 2 -15.840 -1.284 -8.568 1.00 0.00 H new ATOM 0 HA ASP A 2 -15.441 0.961 -8.231 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -18.049 0.849 -8.849 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -18.278 1.251 -7.158 1.00 0.00 H new ATOM 32 N ARG A 3 -16.748 0.560 -5.230 1.00 0.00 N ATOM 33 CA ARG A 3 -16.415 0.762 -3.781 1.00 0.00 C ATOM 34 C ARG A 3 -15.882 -0.536 -3.140 1.00 0.00 C ATOM 35 O ARG A 3 -15.453 -0.519 -2.000 1.00 0.00 O ATOM 36 CB ARG A 3 -17.727 1.204 -3.118 1.00 0.00 C ATOM 37 CG ARG A 3 -17.676 2.706 -2.816 1.00 0.00 C ATOM 38 CD ARG A 3 -17.955 3.509 -4.094 1.00 0.00 C ATOM 39 NE ARG A 3 -16.940 4.603 -4.118 1.00 0.00 N ATOM 40 CZ ARG A 3 -17.246 5.771 -4.619 1.00 0.00 C ATOM 41 NH1 ARG A 3 -17.385 5.901 -5.912 1.00 0.00 N ATOM 42 NH2 ARG A 3 -17.412 6.798 -3.824 1.00 0.00 N ATOM 0 H ARG A 3 -17.692 0.217 -5.407 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.627 1.504 -3.653 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.569 0.984 -3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.886 0.644 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.411 2.957 -2.052 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -16.697 2.972 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -17.870 2.878 -4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -18.967 3.915 -4.088 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.006 4.439 -3.743 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -17.255 5.094 -6.523 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -17.624 6.809 -6.311 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.303 6.686 -2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -17.651 7.710 -4.213 1.00 0.00 H new ATOM 56 N GLU A 4 -15.899 -1.651 -3.851 1.00 0.00 N ATOM 57 CA GLU A 4 -15.386 -2.944 -3.281 1.00 0.00 C ATOM 58 C GLU A 4 -13.916 -2.783 -2.857 1.00 0.00 C ATOM 59 O GLU A 4 -13.528 -3.196 -1.780 1.00 0.00 O ATOM 60 CB GLU A 4 -15.515 -3.980 -4.408 1.00 0.00 C ATOM 61 CG GLU A 4 -16.029 -5.309 -3.840 1.00 0.00 C ATOM 62 CD GLU A 4 -17.548 -5.399 -4.013 1.00 0.00 C ATOM 63 OE1 GLU A 4 -17.983 -5.804 -5.080 1.00 0.00 O ATOM 64 OE2 GLU A 4 -18.251 -5.061 -3.076 1.00 0.00 O ATOM 0 H GLU A 4 -16.249 -1.717 -4.807 1.00 0.00 H new ATOM 0 HA GLU A 4 -15.946 -3.251 -2.397 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -16.198 -3.614 -5.174 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.548 -4.130 -4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.546 -6.143 -4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.769 -5.388 -2.784 1.00 0.00 H new ATOM 71 N MET A 5 -13.108 -2.174 -3.699 1.00 0.00 N ATOM 72 CA MET A 5 -11.664 -1.964 -3.359 1.00 0.00 C ATOM 73 C MET A 5 -11.532 -0.850 -2.309 1.00 0.00 C ATOM 74 O MET A 5 -10.641 -0.890 -1.481 1.00 0.00 O ATOM 75 CB MET A 5 -10.971 -1.560 -4.667 1.00 0.00 C ATOM 76 CG MET A 5 -10.659 -2.809 -5.497 1.00 0.00 C ATOM 77 SD MET A 5 -11.840 -2.945 -6.862 1.00 0.00 S ATOM 78 CE MET A 5 -11.073 -4.362 -7.686 1.00 0.00 C ATOM 0 H MET A 5 -13.391 -1.813 -4.610 1.00 0.00 H new ATOM 0 HA MET A 5 -11.212 -2.863 -2.939 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.612 -0.885 -5.235 1.00 0.00 H new ATOM 0 HB3 MET A 5 -10.051 -1.018 -4.449 1.00 0.00 H new ATOM 0 HG2 MET A 5 -9.643 -2.754 -5.887 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.711 -3.698 -4.868 1.00 0.00 H new ATOM 0 HE1 MET A 5 -11.650 -4.623 -8.573 1.00 0.00 H new ATOM 0 HE2 MET A 5 -10.054 -4.106 -7.977 1.00 0.00 H new ATOM 0 HE3 MET A 5 -11.052 -5.212 -7.004 1.00 0.00 H new ATOM 88 N ALA A 6 -12.413 0.131 -2.338 1.00 0.00 N ATOM 89 CA ALA A 6 -12.359 1.255 -1.344 1.00 0.00 C ATOM 90 C ALA A 6 -12.524 0.729 0.094 1.00 0.00 C ATOM 91 O ALA A 6 -12.009 1.322 1.024 1.00 0.00 O ATOM 92 CB ALA A 6 -13.517 2.189 -1.708 1.00 0.00 C ATOM 0 H ALA A 6 -13.173 0.199 -3.015 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.398 1.768 -1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -13.534 3.033 -1.019 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.383 2.555 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -14.459 1.645 -1.639 1.00 0.00 H new ATOM 98 N ALA A 7 -13.228 -0.369 0.279 1.00 0.00 N ATOM 99 CA ALA A 7 -13.421 -0.935 1.654 1.00 0.00 C ATOM 100 C ALA A 7 -12.090 -1.475 2.197 1.00 0.00 C ATOM 101 O ALA A 7 -11.802 -1.345 3.374 1.00 0.00 O ATOM 102 CB ALA A 7 -14.442 -2.066 1.499 1.00 0.00 C ATOM 0 H ALA A 7 -13.678 -0.898 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.770 -0.180 2.358 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.629 -2.523 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -15.374 -1.663 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.051 -2.818 0.813 1.00 0.00 H new ATOM 108 N SER A 8 -11.276 -2.068 1.351 1.00 0.00 N ATOM 109 CA SER A 8 -9.958 -2.609 1.815 1.00 0.00 C ATOM 110 C SER A 8 -8.832 -1.581 1.594 1.00 0.00 C ATOM 111 O SER A 8 -7.684 -1.949 1.414 1.00 0.00 O ATOM 112 CB SER A 8 -9.724 -3.869 0.975 1.00 0.00 C ATOM 113 OG SER A 8 -10.629 -4.886 1.392 1.00 0.00 O ATOM 0 H SER A 8 -11.470 -2.200 0.358 1.00 0.00 H new ATOM 0 HA SER A 8 -9.962 -2.829 2.883 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.870 -3.648 -0.082 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.696 -4.211 1.090 1.00 0.00 H new ATOM 0 HG SER A 8 -10.484 -5.693 0.856 1.00 0.00 H new ATOM 119 N ALA A 9 -9.143 -0.298 1.613 1.00 0.00 N ATOM 120 CA ALA A 9 -8.094 0.756 1.411 1.00 0.00 C ATOM 121 C ALA A 9 -7.090 0.744 2.574 1.00 0.00 C ATOM 122 O ALA A 9 -5.900 0.903 2.364 1.00 0.00 O ATOM 123 CB ALA A 9 -8.849 2.087 1.357 1.00 0.00 C ATOM 0 H ALA A 9 -10.086 0.062 1.761 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.521 0.587 0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.140 2.902 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.558 2.070 0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.387 2.238 2.293 1.00 0.00 H new ATOM 129 N GLY A 10 -7.559 0.550 3.790 1.00 0.00 N ATOM 130 CA GLY A 10 -6.637 0.517 4.971 1.00 0.00 C ATOM 131 C GLY A 10 -5.646 -0.641 4.799 1.00 0.00 C ATOM 132 O GLY A 10 -4.451 -0.466 4.950 1.00 0.00 O ATOM 0 H GLY A 10 -8.545 0.413 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.101 1.462 5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.208 0.390 5.891 1.00 0.00 H new ATOM 136 N GLY A 11 -6.144 -1.814 4.471 1.00 0.00 N ATOM 137 CA GLY A 11 -5.257 -3.001 4.268 1.00 0.00 C ATOM 138 C GLY A 11 -4.330 -2.752 3.070 1.00 0.00 C ATOM 139 O GLY A 11 -3.161 -3.083 3.120 1.00 0.00 O ATOM 0 H GLY A 11 -7.138 -1.997 4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.667 -3.184 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.860 -3.893 4.095 1.00 0.00 H new ATOM 143 N ALA A 12 -4.844 -2.167 2.006 1.00 0.00 N ATOM 144 CA ALA A 12 -4.000 -1.881 0.797 1.00 0.00 C ATOM 145 C ALA A 12 -2.830 -0.959 1.177 1.00 0.00 C ATOM 146 O ALA A 12 -1.699 -1.205 0.796 1.00 0.00 O ATOM 147 CB ALA A 12 -4.930 -1.191 -0.206 1.00 0.00 C ATOM 0 H ALA A 12 -5.818 -1.875 1.925 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.569 -2.790 0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.375 -0.954 -1.114 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.759 -1.855 -0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.319 -0.271 0.231 1.00 0.00 H new ATOM 153 N VAL A 13 -3.098 0.088 1.931 1.00 0.00 N ATOM 154 CA VAL A 13 -2.009 1.031 2.357 1.00 0.00 C ATOM 155 C VAL A 13 -0.977 0.260 3.198 1.00 0.00 C ATOM 156 O VAL A 13 0.215 0.458 3.054 1.00 0.00 O ATOM 157 CB VAL A 13 -2.700 2.130 3.185 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.655 3.048 3.833 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.604 2.971 2.275 1.00 0.00 C ATOM 0 H VAL A 13 -4.029 0.329 2.270 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.478 1.469 1.512 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.295 1.654 3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.159 3.820 4.415 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.012 2.461 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.050 3.516 3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.092 3.748 2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.003 3.433 1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.361 2.331 1.822 1.00 0.00 H new ATOM 169 N PHE A 14 -1.438 -0.618 4.064 1.00 0.00 N ATOM 170 CA PHE A 14 -0.508 -1.424 4.919 1.00 0.00 C ATOM 171 C PHE A 14 0.403 -2.290 4.032 1.00 0.00 C ATOM 172 O PHE A 14 1.581 -2.424 4.304 1.00 0.00 O ATOM 173 CB PHE A 14 -1.411 -2.299 5.796 1.00 0.00 C ATOM 174 CG PHE A 14 -0.657 -2.730 7.033 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.116 -3.898 7.010 1.00 0.00 C ATOM 176 CD2 PHE A 14 -0.730 -1.962 8.201 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.814 -4.298 8.155 1.00 0.00 C ATOM 178 CE2 PHE A 14 -0.030 -2.362 9.346 1.00 0.00 C ATOM 179 CZ PHE A 14 0.742 -3.530 9.323 1.00 0.00 C ATOM 0 H PHE A 14 -2.428 -0.810 4.214 1.00 0.00 H new ATOM 0 HA PHE A 14 0.144 -0.795 5.526 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.306 -1.746 6.079 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.741 -3.174 5.236 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.173 -4.490 6.108 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.326 -1.061 8.219 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.408 -5.200 8.137 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.086 -1.769 10.247 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.282 -3.838 10.206 1.00 0.00 H new ATOM 189 N VAL A 15 -0.135 -2.867 2.974 1.00 0.00 N ATOM 190 CA VAL A 15 0.697 -3.719 2.057 1.00 0.00 C ATOM 191 C VAL A 15 1.799 -2.847 1.432 1.00 0.00 C ATOM 192 O VAL A 15 2.948 -3.249 1.359 1.00 0.00 O ATOM 193 CB VAL A 15 -0.263 -4.259 0.980 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.506 -5.122 -0.027 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.354 -5.118 1.632 1.00 0.00 C ATOM 0 H VAL A 15 -1.116 -2.783 2.708 1.00 0.00 H new ATOM 0 HA VAL A 15 1.182 -4.544 2.579 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.717 -3.411 0.467 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.182 -5.499 -0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.279 -4.521 -0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.969 -5.961 0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.028 -5.495 0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.893 -5.957 2.154 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.917 -4.513 2.343 1.00 0.00 H new ATOM 205 N GLY A 16 1.452 -1.653 0.998 1.00 0.00 N ATOM 206 CA GLY A 16 2.461 -0.731 0.390 1.00 0.00 C ATOM 207 C GLY A 16 3.492 -0.335 1.456 1.00 0.00 C ATOM 208 O GLY A 16 4.666 -0.211 1.165 1.00 0.00 O ATOM 0 H GLY A 16 0.504 -1.279 1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.957 -1.218 -0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.968 0.158 -0.004 1.00 0.00 H new ATOM 212 N LEU A 17 3.053 -0.144 2.686 1.00 0.00 N ATOM 213 CA LEU A 17 3.985 0.236 3.799 1.00 0.00 C ATOM 214 C LEU A 17 4.997 -0.896 4.048 1.00 0.00 C ATOM 215 O LEU A 17 6.178 -0.647 4.203 1.00 0.00 O ATOM 216 CB LEU A 17 3.095 0.453 5.031 1.00 0.00 C ATOM 217 CG LEU A 17 3.573 1.678 5.816 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.476 2.129 6.784 1.00 0.00 C ATOM 219 CD2 LEU A 17 4.834 1.321 6.610 1.00 0.00 C ATOM 0 H LEU A 17 2.076 -0.237 2.965 1.00 0.00 H new ATOM 0 HA LEU A 17 4.559 1.132 3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.059 0.591 4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.122 -0.431 5.669 1.00 0.00 H new ATOM 0 HG LEU A 17 3.798 2.485 5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.819 3.001 7.341 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.578 2.387 6.222 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.249 1.320 7.479 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.172 2.194 7.168 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.610 0.511 7.305 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.618 1.003 5.923 1.00 0.00 H new ATOM 231 N VAL A 18 4.535 -2.132 4.077 1.00 0.00 N ATOM 232 CA VAL A 18 5.457 -3.299 4.304 1.00 0.00 C ATOM 233 C VAL A 18 6.531 -3.307 3.201 1.00 0.00 C ATOM 234 O VAL A 18 7.704 -3.501 3.468 1.00 0.00 O ATOM 235 CB VAL A 18 4.566 -4.555 4.232 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.425 -5.822 4.149 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.688 -4.639 5.485 1.00 0.00 C ATOM 0 H VAL A 18 3.554 -2.382 3.952 1.00 0.00 H new ATOM 0 HA VAL A 18 5.974 -3.253 5.262 1.00 0.00 H new ATOM 0 HB VAL A 18 3.944 -4.482 3.340 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.778 -6.698 4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.049 -5.781 3.256 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.060 -5.890 5.033 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.060 -5.528 5.430 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.322 -4.696 6.370 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.057 -3.752 5.547 1.00 0.00 H new ATOM 247 N LEU A 19 6.122 -3.081 1.971 1.00 0.00 N ATOM 248 CA LEU A 19 7.087 -3.054 0.825 1.00 0.00 C ATOM 249 C LEU A 19 8.056 -1.871 1.000 1.00 0.00 C ATOM 250 O LEU A 19 9.237 -1.989 0.731 1.00 0.00 O ATOM 251 CB LEU A 19 6.216 -2.880 -0.425 1.00 0.00 C ATOM 252 CG LEU A 19 7.060 -3.064 -1.691 1.00 0.00 C ATOM 253 CD1 LEU A 19 7.214 -4.555 -2.001 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.368 -2.371 -2.866 1.00 0.00 C ATOM 0 H LEU A 19 5.150 -2.913 1.712 1.00 0.00 H new ATOM 0 HA LEU A 19 7.695 -3.956 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.402 -3.605 -0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.760 -1.890 -0.424 1.00 0.00 H new ATOM 0 HG LEU A 19 8.046 -2.626 -1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.815 -4.679 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.707 -5.051 -1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.230 -4.998 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.966 -2.500 -3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.382 -2.810 -3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.262 -1.308 -2.650 1.00 0.00 H new ATOM 266 N LEU A 20 7.555 -0.740 1.457 1.00 0.00 N ATOM 267 CA LEU A 20 8.418 0.469 1.672 1.00 0.00 C ATOM 268 C LEU A 20 9.518 0.154 2.702 1.00 0.00 C ATOM 269 O LEU A 20 10.659 0.542 2.529 1.00 0.00 O ATOM 270 CB LEU A 20 7.466 1.557 2.202 1.00 0.00 C ATOM 271 CG LEU A 20 7.952 2.969 1.834 1.00 0.00 C ATOM 272 CD1 LEU A 20 9.269 3.286 2.548 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.148 3.086 0.317 1.00 0.00 C ATOM 0 H LEU A 20 6.572 -0.605 1.692 1.00 0.00 H new ATOM 0 HA LEU A 20 8.921 0.788 0.759 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.468 1.398 1.793 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.384 1.472 3.286 1.00 0.00 H new ATOM 0 HG LEU A 20 7.195 3.685 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.598 4.289 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.120 3.233 3.626 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.028 2.562 2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.492 4.091 0.071 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.890 2.358 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.202 2.893 -0.188 1.00 0.00 H new ATOM 285 N THR A 21 9.181 -0.546 3.761 1.00 0.00 N ATOM 286 CA THR A 21 10.199 -0.898 4.806 1.00 0.00 C ATOM 287 C THR A 21 11.211 -1.921 4.252 1.00 0.00 C ATOM 288 O THR A 21 12.353 -1.942 4.671 1.00 0.00 O ATOM 289 CB THR A 21 9.400 -1.481 5.984 1.00 0.00 C ATOM 290 OG1 THR A 21 8.406 -0.546 6.385 1.00 0.00 O ATOM 291 CG2 THR A 21 10.331 -1.758 7.167 1.00 0.00 C ATOM 0 H THR A 21 8.239 -0.891 3.948 1.00 0.00 H new ATOM 0 HA THR A 21 10.781 -0.030 5.117 1.00 0.00 H new ATOM 0 HB THR A 21 8.932 -2.414 5.669 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.624 -0.629 5.800 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.754 -2.170 7.995 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.098 -2.473 6.867 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.805 -0.828 7.482 1.00 0.00 H new ATOM 299 N LEU A 22 10.806 -2.756 3.317 1.00 0.00 N ATOM 300 CA LEU A 22 11.744 -3.771 2.730 1.00 0.00 C ATOM 301 C LEU A 22 12.754 -3.092 1.786 1.00 0.00 C ATOM 302 O LEU A 22 13.862 -3.571 1.628 1.00 0.00 O ATOM 303 CB LEU A 22 10.864 -4.759 1.948 1.00 0.00 C ATOM 304 CG LEU A 22 11.233 -6.202 2.313 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.219 -7.163 1.686 1.00 0.00 C ATOM 306 CD2 LEU A 22 12.632 -6.535 1.785 1.00 0.00 C ATOM 0 H LEU A 22 9.861 -2.777 2.935 1.00 0.00 H new ATOM 0 HA LEU A 22 12.320 -4.275 3.507 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.813 -4.577 2.172 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.993 -4.603 0.877 1.00 0.00 H new ATOM 0 HG LEU A 22 11.222 -6.307 3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.481 -8.189 1.945 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.222 -6.937 2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.231 -7.048 0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.886 -7.562 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.647 -6.425 0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.360 -5.856 2.229 1.00 0.00 H new ATOM 318 N SER A 23 12.374 -1.990 1.164 1.00 0.00 N ATOM 319 CA SER A 23 13.280 -1.254 0.222 1.00 0.00 C ATOM 320 C SER A 23 13.648 -2.140 -0.984 1.00 0.00 C ATOM 321 O SER A 23 14.762 -2.627 -1.080 1.00 0.00 O ATOM 322 CB SER A 23 14.518 -0.858 1.043 1.00 0.00 C ATOM 323 OG SER A 23 14.942 0.444 0.655 1.00 0.00 O ATOM 0 H SER A 23 11.453 -1.565 1.276 1.00 0.00 H new ATOM 0 HA SER A 23 12.798 -0.369 -0.194 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.283 -0.875 2.107 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.321 -1.578 0.882 1.00 0.00 H new ATOM 0 HG SER A 23 15.153 0.448 -0.302 1.00 0.00 H new ATOM 329 N PRO A 24 12.693 -2.326 -1.876 1.00 0.00 N ATOM 330 CA PRO A 24 12.924 -3.161 -3.089 1.00 0.00 C ATOM 331 C PRO A 24 13.749 -2.372 -4.121 1.00 0.00 C ATOM 332 O PRO A 24 13.258 -1.977 -5.165 1.00 0.00 O ATOM 333 CB PRO A 24 11.510 -3.466 -3.587 1.00 0.00 C ATOM 334 CG PRO A 24 10.654 -2.356 -3.069 1.00 0.00 C ATOM 335 CD PRO A 24 11.324 -1.784 -1.847 1.00 0.00 C ATOM 0 HA PRO A 24 13.491 -4.072 -2.899 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.479 -3.510 -4.676 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.165 -4.432 -3.219 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.527 -1.586 -3.830 1.00 0.00 H new ATOM 0 HG3 PRO A 24 9.659 -2.726 -2.820 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.330 -0.694 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 24 10.802 -2.078 -0.936 1.00 0.00 H new ATOM 343 N HIS A 25 15.002 -2.138 -3.816 1.00 0.00 N ATOM 344 CA HIS A 25 15.894 -1.371 -4.743 1.00 0.00 C ATOM 345 C HIS A 25 17.078 -2.233 -5.209 1.00 0.00 C ATOM 346 O HIS A 25 17.512 -2.104 -6.339 1.00 0.00 O ATOM 347 CB HIS A 25 16.386 -0.165 -3.932 1.00 0.00 C ATOM 348 CG HIS A 25 15.212 0.676 -3.499 1.00 0.00 C ATOM 349 ND1 HIS A 25 14.827 0.780 -2.172 1.00 0.00 N ATOM 350 CD2 HIS A 25 14.325 1.448 -4.209 1.00 0.00 C ATOM 351 CE1 HIS A 25 13.752 1.587 -2.125 1.00 0.00 C ATOM 352 NE2 HIS A 25 13.404 2.022 -3.337 1.00 0.00 N ATOM 0 H HIS A 25 15.450 -2.449 -2.954 1.00 0.00 H new ATOM 0 HA HIS A 25 15.365 -1.064 -5.645 1.00 0.00 H new ATOM 0 HB2 HIS A 25 16.942 -0.506 -3.059 1.00 0.00 H new ATOM 0 HB3 HIS A 25 17.071 0.433 -4.533 1.00 0.00 H new ATOM 0 HD2 HIS A 25 14.340 1.588 -5.280 1.00 0.00 H new ATOM 0 HE1 HIS A 25 13.233 1.851 -1.215 1.00 0.00 H new ATOM 0 HE2 HIS A 25 12.629 2.642 -3.574 1.00 0.00 H new ATOM 360 N TYR A 26 17.597 -3.097 -4.353 1.00 0.00 N ATOM 361 CA TYR A 26 18.759 -3.984 -4.712 1.00 0.00 C ATOM 362 C TYR A 26 19.998 -3.140 -5.071 1.00 0.00 C ATOM 363 O TYR A 26 20.014 -1.946 -4.829 1.00 0.00 O ATOM 364 CB TYR A 26 18.295 -4.855 -5.898 1.00 0.00 C ATOM 365 CG TYR A 26 17.151 -5.753 -5.475 1.00 0.00 C ATOM 366 CD1 TYR A 26 17.415 -7.002 -4.898 1.00 0.00 C ATOM 367 CD2 TYR A 26 15.826 -5.338 -5.662 1.00 0.00 C ATOM 368 CE1 TYR A 26 16.357 -7.832 -4.508 1.00 0.00 C ATOM 369 CE2 TYR A 26 14.769 -6.167 -5.273 1.00 0.00 C ATOM 370 CZ TYR A 26 15.035 -7.416 -4.695 1.00 0.00 C ATOM 371 OH TYR A 26 13.993 -8.239 -4.311 1.00 0.00 O ATOM 0 H TYR A 26 17.254 -3.225 -3.401 1.00 0.00 H new ATOM 0 HA TYR A 26 19.055 -4.613 -3.873 1.00 0.00 H new ATOM 0 HB2 TYR A 26 17.980 -4.218 -6.724 1.00 0.00 H new ATOM 0 HB3 TYR A 26 19.126 -5.460 -6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 26 18.435 -7.325 -4.754 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.620 -4.376 -6.107 1.00 0.00 H new ATOM 0 HE1 TYR A 26 16.562 -8.794 -4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.748 -5.845 -5.418 1.00 0.00 H new ATOM 0 HH TYR A 26 13.139 -7.800 -4.509 1.00 0.00 H new ATOM 381 N LYS A 27 21.020 -3.761 -5.635 1.00 0.00 N ATOM 382 CA LYS A 27 22.292 -3.058 -6.032 1.00 0.00 C ATOM 383 C LYS A 27 23.067 -2.564 -4.796 1.00 0.00 C ATOM 384 O LYS A 27 22.728 -1.523 -4.255 1.00 0.00 O ATOM 385 CB LYS A 27 21.888 -1.901 -6.967 1.00 0.00 C ATOM 386 CG LYS A 27 23.144 -1.264 -7.576 1.00 0.00 C ATOM 387 CD LYS A 27 22.967 -1.101 -9.089 1.00 0.00 C ATOM 388 CE LYS A 27 23.529 -2.332 -9.813 1.00 0.00 C ATOM 389 NZ LYS A 27 22.399 -2.880 -10.621 1.00 0.00 N ATOM 390 OXT LYS A 27 24.002 -3.247 -4.409 1.00 0.00 O ATOM 0 H LYS A 27 21.021 -4.760 -5.842 1.00 0.00 H new ATOM 0 HA LYS A 27 22.970 -3.738 -6.548 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.236 -2.271 -7.758 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.322 -1.153 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.329 -0.293 -7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.015 -1.886 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.911 -0.977 -9.330 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.480 -0.202 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.370 -2.060 -10.451 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.895 -3.071 -9.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.720 -3.723 -11.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.614 -3.139 -9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.075 -2.160 -11.298 1.00 0.00 H new TER 404 LYS A 27