USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -80:sc= -0.615 USER MOD Single : A 21 THR OG1 : rot 79:sc= 1 USER MOD Single : A 23 SER OG : rot 180:sc= -0.284 USER MOD Single : A 25 HIS :FLIP no HD1:sc=-0.00217 F(o=-0.88,f=-0.0022) 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 -6.392 2.724 20.935 1.00 0.00 N ATOM 2 CA MET A 1 -6.284 1.586 19.968 1.00 0.00 C ATOM 3 C MET A 1 -7.664 1.274 19.375 1.00 0.00 C ATOM 4 O MET A 1 -8.587 0.932 20.093 1.00 0.00 O ATOM 5 CB MET A 1 -5.749 0.395 20.776 1.00 0.00 C ATOM 6 CG MET A 1 -4.612 -0.283 20.007 1.00 0.00 C ATOM 7 SD MET A 1 -3.931 -1.631 21.003 1.00 0.00 S ATOM 8 CE MET A 1 -2.720 -2.223 19.796 1.00 0.00 C ATOM 0 H1 MET A 1 -5.454 2.931 21.334 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.752 3.566 20.442 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.045 2.467 21.702 1.00 0.00 H new ATOM 0 HA MET A 1 -5.622 1.819 19.134 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.391 0.734 21.748 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.551 -0.319 20.963 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.981 -0.669 19.057 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.832 0.442 19.775 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.176 -3.070 20.212 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.235 -2.534 18.887 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.019 -1.422 19.561 1.00 0.00 H new ATOM 20 N ASP A 2 -7.806 1.400 18.076 1.00 0.00 N ATOM 21 CA ASP A 2 -9.125 1.123 17.415 1.00 0.00 C ATOM 22 C ASP A 2 -8.931 0.766 15.930 1.00 0.00 C ATOM 23 O ASP A 2 -9.285 -0.321 15.515 1.00 0.00 O ATOM 24 CB ASP A 2 -9.986 2.396 17.583 1.00 0.00 C ATOM 25 CG ASP A 2 -9.141 3.681 17.520 1.00 0.00 C ATOM 26 OD1 ASP A 2 -8.946 4.186 16.428 1.00 0.00 O ATOM 27 OD2 ASP A 2 -8.707 4.136 18.568 1.00 0.00 O ATOM 0 H ASP A 2 -7.061 1.685 17.440 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.619 0.267 17.874 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.746 2.424 16.802 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.511 2.354 18.537 1.00 0.00 H new ATOM 32 N ARG A 3 -8.374 1.668 15.142 1.00 0.00 N ATOM 33 CA ARG A 3 -8.135 1.427 13.678 1.00 0.00 C ATOM 34 C ARG A 3 -9.439 1.069 12.939 1.00 0.00 C ATOM 35 O ARG A 3 -9.618 -0.045 12.479 1.00 0.00 O ATOM 36 CB ARG A 3 -7.104 0.290 13.600 1.00 0.00 C ATOM 37 CG ARG A 3 -6.436 0.294 12.219 1.00 0.00 C ATOM 38 CD ARG A 3 -5.504 -0.916 12.085 1.00 0.00 C ATOM 39 NE ARG A 3 -5.704 -1.422 10.694 1.00 0.00 N ATOM 40 CZ ARG A 3 -5.652 -2.706 10.449 1.00 0.00 C ATOM 41 NH1 ARG A 3 -6.738 -3.429 10.546 1.00 0.00 N ATOM 42 NH2 ARG A 3 -4.515 -3.258 10.112 1.00 0.00 N ATOM 0 H ARG A 3 -8.068 2.586 15.466 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.765 2.326 13.186 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.352 0.414 14.379 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.591 -0.669 13.777 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.196 0.267 11.438 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.871 1.216 12.082 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.465 -0.632 12.254 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.748 -1.683 12.820 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.881 -0.765 9.934 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.620 -2.991 10.812 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.703 -4.431 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.672 -2.688 10.041 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.471 -4.259 9.920 1.00 0.00 H new ATOM 56 N GLU A 4 -10.346 2.010 12.817 1.00 0.00 N ATOM 57 CA GLU A 4 -11.634 1.736 12.103 1.00 0.00 C ATOM 58 C GLU A 4 -11.509 2.149 10.628 1.00 0.00 C ATOM 59 O GLU A 4 -11.650 1.330 9.736 1.00 0.00 O ATOM 60 CB GLU A 4 -12.697 2.575 12.822 1.00 0.00 C ATOM 61 CG GLU A 4 -13.122 1.877 14.117 1.00 0.00 C ATOM 62 CD GLU A 4 -14.435 2.480 14.620 1.00 0.00 C ATOM 63 OE1 GLU A 4 -14.376 3.457 15.350 1.00 0.00 O ATOM 64 OE2 GLU A 4 -15.478 1.956 14.265 1.00 0.00 O ATOM 0 H GLU A 4 -10.249 2.958 13.182 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.897 0.678 12.118 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.301 3.566 13.045 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.562 2.716 12.174 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.245 0.808 13.942 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.346 1.989 14.874 1.00 0.00 H new ATOM 71 N MET A 5 -11.242 3.412 10.372 1.00 0.00 N ATOM 72 CA MET A 5 -11.100 3.900 8.966 1.00 0.00 C ATOM 73 C MET A 5 -10.034 5.004 8.899 1.00 0.00 C ATOM 74 O MET A 5 -10.323 6.161 8.646 1.00 0.00 O ATOM 75 CB MET A 5 -12.488 4.425 8.584 1.00 0.00 C ATOM 76 CG MET A 5 -13.125 3.499 7.544 1.00 0.00 C ATOM 77 SD MET A 5 -14.873 3.250 7.945 1.00 0.00 S ATOM 78 CE MET A 5 -14.854 1.440 7.945 1.00 0.00 C ATOM 0 H MET A 5 -11.116 4.129 11.087 1.00 0.00 H new ATOM 0 HA MET A 5 -10.774 3.120 8.278 1.00 0.00 H new ATOM 0 HB2 MET A 5 -13.121 4.483 9.469 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.407 5.436 8.184 1.00 0.00 H new ATOM 0 HG2 MET A 5 -13.028 3.932 6.548 1.00 0.00 H new ATOM 0 HG3 MET A 5 -12.605 2.541 7.528 1.00 0.00 H new ATOM 0 HE1 MET A 5 -15.852 1.066 8.174 1.00 0.00 H new ATOM 0 HE2 MET A 5 -14.548 1.079 6.963 1.00 0.00 H new ATOM 0 HE3 MET A 5 -14.151 1.084 8.698 1.00 0.00 H new ATOM 88 N ALA A 6 -8.796 4.637 9.127 1.00 0.00 N ATOM 89 CA ALA A 6 -7.676 5.632 9.082 1.00 0.00 C ATOM 90 C ALA A 6 -7.093 5.693 7.661 1.00 0.00 C ATOM 91 O ALA A 6 -6.857 6.762 7.129 1.00 0.00 O ATOM 92 CB ALA A 6 -6.629 5.130 10.082 1.00 0.00 C ATOM 0 H ALA A 6 -8.510 3.682 9.344 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.009 6.638 9.338 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.782 5.816 10.097 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.071 5.078 11.077 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.288 4.138 9.785 1.00 0.00 H new ATOM 98 N ALA A 7 -6.869 4.546 7.053 1.00 0.00 N ATOM 99 CA ALA A 7 -6.308 4.498 5.664 1.00 0.00 C ATOM 100 C ALA A 7 -6.675 3.165 4.997 1.00 0.00 C ATOM 101 O ALA A 7 -6.209 2.119 5.412 1.00 0.00 O ATOM 102 CB ALA A 7 -4.790 4.629 5.828 1.00 0.00 C ATOM 0 H ALA A 7 -7.054 3.633 7.468 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.706 5.291 5.031 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.314 4.601 4.848 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.557 5.575 6.318 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.417 3.804 6.435 1.00 0.00 H new ATOM 108 N SER A 8 -7.506 3.199 3.972 1.00 0.00 N ATOM 109 CA SER A 8 -7.934 1.948 3.246 1.00 0.00 C ATOM 110 C SER A 8 -8.644 0.967 4.198 1.00 0.00 C ATOM 111 O SER A 8 -9.084 1.344 5.271 1.00 0.00 O ATOM 112 CB SER A 8 -6.645 1.345 2.662 1.00 0.00 C ATOM 113 OG SER A 8 -6.533 1.711 1.291 1.00 0.00 O ATOM 0 H SER A 8 -7.913 4.058 3.601 1.00 0.00 H new ATOM 0 HA SER A 8 -8.656 2.166 2.459 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.778 1.703 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.661 0.260 2.760 1.00 0.00 H new ATOM 0 HG SER A 8 -7.102 1.126 0.749 1.00 0.00 H new ATOM 119 N ALA A 9 -8.762 -0.289 3.821 1.00 0.00 N ATOM 120 CA ALA A 9 -9.443 -1.290 4.705 1.00 0.00 C ATOM 121 C ALA A 9 -8.441 -1.927 5.688 1.00 0.00 C ATOM 122 O ALA A 9 -8.499 -3.115 5.951 1.00 0.00 O ATOM 123 CB ALA A 9 -10.018 -2.340 3.747 1.00 0.00 C ATOM 0 H ALA A 9 -8.415 -0.662 2.937 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.219 -0.832 5.319 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.534 -3.111 4.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.721 -1.863 3.064 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.208 -2.794 3.176 1.00 0.00 H new ATOM 129 N GLY A 10 -7.525 -1.151 6.235 1.00 0.00 N ATOM 130 CA GLY A 10 -6.519 -1.702 7.200 1.00 0.00 C ATOM 131 C GLY A 10 -5.708 -2.830 6.543 1.00 0.00 C ATOM 132 O GLY A 10 -5.392 -3.817 7.182 1.00 0.00 O ATOM 0 H GLY A 10 -7.434 -0.152 6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.849 -0.908 7.529 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.026 -2.080 8.088 1.00 0.00 H new ATOM 136 N GLY A 11 -5.380 -2.687 5.279 1.00 0.00 N ATOM 137 CA GLY A 11 -4.596 -3.746 4.572 1.00 0.00 C ATOM 138 C GLY A 11 -3.940 -3.166 3.316 1.00 0.00 C ATOM 139 O GLY A 11 -2.741 -3.273 3.150 1.00 0.00 O ATOM 0 H GLY A 11 -5.624 -1.879 4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.832 -4.149 5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.251 -4.574 4.300 1.00 0.00 H new ATOM 143 N ALA A 12 -4.712 -2.560 2.437 1.00 0.00 N ATOM 144 CA ALA A 12 -4.134 -1.971 1.180 1.00 0.00 C ATOM 145 C ALA A 12 -3.023 -0.957 1.506 1.00 0.00 C ATOM 146 O ALA A 12 -1.934 -1.036 0.965 1.00 0.00 O ATOM 147 CB ALA A 12 -5.303 -1.289 0.459 1.00 0.00 C ATOM 0 H ALA A 12 -5.721 -2.448 2.537 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.676 -2.739 0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.946 -0.839 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.071 -2.028 0.231 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.724 -0.514 1.100 1.00 0.00 H new ATOM 153 N VAL A 13 -3.290 -0.017 2.387 1.00 0.00 N ATOM 154 CA VAL A 13 -2.250 1.003 2.760 1.00 0.00 C ATOM 155 C VAL A 13 -1.072 0.323 3.486 1.00 0.00 C ATOM 156 O VAL A 13 0.061 0.750 3.359 1.00 0.00 O ATOM 157 CB VAL A 13 -2.979 2.024 3.656 1.00 0.00 C ATOM 158 CG1 VAL A 13 -1.984 2.841 4.487 1.00 0.00 C ATOM 159 CG2 VAL A 13 -3.778 2.985 2.770 1.00 0.00 C ATOM 0 H VAL A 13 -4.185 0.088 2.865 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.817 1.497 1.890 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.637 1.478 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.527 3.553 5.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.405 2.171 5.123 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.311 3.381 3.821 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.297 3.711 3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.100 3.507 2.095 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.507 2.422 2.187 1.00 0.00 H new ATOM 169 N PHE A 14 -1.332 -0.729 4.236 1.00 0.00 N ATOM 170 CA PHE A 14 -0.234 -1.443 4.965 1.00 0.00 C ATOM 171 C PHE A 14 0.640 -2.226 3.974 1.00 0.00 C ATOM 172 O PHE A 14 1.851 -2.214 4.088 1.00 0.00 O ATOM 173 CB PHE A 14 -0.927 -2.393 5.950 1.00 0.00 C ATOM 174 CG PHE A 14 0.094 -2.981 6.902 1.00 0.00 C ATOM 175 CD1 PHE A 14 0.818 -2.144 7.761 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.314 -4.364 6.924 1.00 0.00 C ATOM 177 CE1 PHE A 14 1.762 -2.689 8.639 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.259 -4.908 7.803 1.00 0.00 C ATOM 179 CZ PHE A 14 1.982 -4.072 8.660 1.00 0.00 C ATOM 0 H PHE A 14 -2.263 -1.123 4.373 1.00 0.00 H new ATOM 0 HA PHE A 14 0.422 -0.747 5.487 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.692 -1.856 6.510 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.432 -3.191 5.405 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.648 -1.078 7.746 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.245 -5.011 6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.321 -2.043 9.300 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.430 -5.974 7.819 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.710 -4.493 9.338 1.00 0.00 H new ATOM 189 N VAL A 15 0.041 -2.894 3.009 1.00 0.00 N ATOM 190 CA VAL A 15 0.838 -3.677 2.001 1.00 0.00 C ATOM 191 C VAL A 15 1.844 -2.742 1.305 1.00 0.00 C ATOM 192 O VAL A 15 3.004 -3.083 1.155 1.00 0.00 O ATOM 193 CB VAL A 15 -0.195 -4.248 1.011 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.497 -4.799 -0.242 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.969 -5.387 1.683 1.00 0.00 C ATOM 0 H VAL A 15 -0.970 -2.930 2.876 1.00 0.00 H new ATOM 0 HA VAL A 15 1.419 -4.481 2.452 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.872 -3.444 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.252 -5.197 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.049 -3.999 -0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.186 -5.594 0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.700 -5.792 0.984 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.275 -6.174 1.978 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.483 -5.006 2.566 1.00 0.00 H new ATOM 205 N GLY A 16 1.406 -1.569 0.899 1.00 0.00 N ATOM 206 CA GLY A 16 2.321 -0.594 0.225 1.00 0.00 C ATOM 207 C GLY A 16 3.419 -0.153 1.205 1.00 0.00 C ATOM 208 O GLY A 16 4.543 0.088 0.806 1.00 0.00 O ATOM 0 H GLY A 16 0.445 -1.246 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.769 -1.051 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.756 0.273 -0.118 1.00 0.00 H new ATOM 212 N LEU A 17 3.102 -0.056 2.479 1.00 0.00 N ATOM 213 CA LEU A 17 4.121 0.358 3.493 1.00 0.00 C ATOM 214 C LEU A 17 5.055 -0.818 3.816 1.00 0.00 C ATOM 215 O LEU A 17 6.233 -0.620 4.038 1.00 0.00 O ATOM 216 CB LEU A 17 3.330 0.781 4.737 1.00 0.00 C ATOM 217 CG LEU A 17 4.162 1.765 5.566 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.974 3.186 5.025 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.707 1.716 7.027 1.00 0.00 C ATOM 0 H LEU A 17 2.175 -0.248 2.858 1.00 0.00 H new ATOM 0 HA LEU A 17 4.747 1.172 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.389 1.244 4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.080 -0.094 5.336 1.00 0.00 H new ATOM 0 HG LEU A 17 5.214 1.488 5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.567 3.882 5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.299 3.225 3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.921 3.463 5.087 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.299 2.416 7.616 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.654 1.989 7.089 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.844 0.707 7.417 1.00 0.00 H new ATOM 231 N VAL A 18 4.543 -2.032 3.839 1.00 0.00 N ATOM 232 CA VAL A 18 5.399 -3.229 4.142 1.00 0.00 C ATOM 233 C VAL A 18 6.517 -3.345 3.091 1.00 0.00 C ATOM 234 O VAL A 18 7.665 -3.558 3.432 1.00 0.00 O ATOM 235 CB VAL A 18 4.445 -4.437 4.099 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.230 -5.752 4.007 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.598 -4.460 5.374 1.00 0.00 C ATOM 0 H VAL A 18 3.562 -2.245 3.659 1.00 0.00 H new ATOM 0 HA VAL A 18 5.891 -3.162 5.112 1.00 0.00 H new ATOM 0 HB VAL A 18 3.810 -4.341 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.534 -6.590 3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.835 -5.752 3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.879 -5.850 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.922 -5.314 5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.251 -4.542 6.243 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.018 -3.540 5.442 1.00 0.00 H new ATOM 247 N LEU A 19 6.186 -3.197 1.826 1.00 0.00 N ATOM 248 CA LEU A 19 7.223 -3.288 0.745 1.00 0.00 C ATOM 249 C LEU A 19 8.239 -2.144 0.899 1.00 0.00 C ATOM 250 O LEU A 19 9.417 -2.327 0.651 1.00 0.00 O ATOM 251 CB LEU A 19 6.463 -3.167 -0.587 1.00 0.00 C ATOM 252 CG LEU A 19 6.967 -4.202 -1.609 1.00 0.00 C ATOM 253 CD1 LEU A 19 8.485 -4.096 -1.788 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.607 -5.615 -1.138 1.00 0.00 C ATOM 0 H LEU A 19 5.238 -3.016 1.496 1.00 0.00 H new ATOM 0 HA LEU A 19 7.779 -4.224 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.396 -3.311 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.588 -2.162 -0.991 1.00 0.00 H new ATOM 0 HG LEU A 19 6.487 -4.000 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.818 -4.837 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.741 -3.098 -2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.978 -4.278 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.966 -6.343 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.074 -5.806 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.525 -5.702 -1.042 1.00 0.00 H new ATOM 266 N LEU A 20 7.791 -0.976 1.311 1.00 0.00 N ATOM 267 CA LEU A 20 8.722 0.185 1.494 1.00 0.00 C ATOM 268 C LEU A 20 9.517 0.032 2.802 1.00 0.00 C ATOM 269 O LEU A 20 10.675 0.403 2.867 1.00 0.00 O ATOM 270 CB LEU A 20 7.826 1.429 1.548 1.00 0.00 C ATOM 271 CG LEU A 20 8.587 2.643 1.000 1.00 0.00 C ATOM 272 CD1 LEU A 20 8.603 2.600 -0.530 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.896 3.929 1.461 1.00 0.00 C ATOM 0 H LEU A 20 6.814 -0.779 1.529 1.00 0.00 H new ATOM 0 HA LEU A 20 9.450 0.252 0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.921 1.262 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.513 1.618 2.575 1.00 0.00 H new ATOM 0 HG LEU A 20 9.611 2.621 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.145 3.465 -0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.096 1.687 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.580 2.618 -0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.436 4.792 1.072 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.871 3.945 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.888 3.967 2.550 1.00 0.00 H new ATOM 285 N THR A 21 8.904 -0.512 3.833 1.00 0.00 N ATOM 286 CA THR A 21 9.611 -0.700 5.146 1.00 0.00 C ATOM 287 C THR A 21 10.782 -1.693 5.003 1.00 0.00 C ATOM 288 O THR A 21 11.713 -1.652 5.785 1.00 0.00 O ATOM 289 CB THR A 21 8.544 -1.238 6.118 1.00 0.00 C ATOM 290 OG1 THR A 21 7.600 -0.212 6.402 1.00 0.00 O ATOM 291 CG2 THR A 21 9.187 -1.696 7.433 1.00 0.00 C ATOM 0 H THR A 21 7.937 -0.836 3.820 1.00 0.00 H new ATOM 0 HA THR A 21 10.045 0.233 5.506 1.00 0.00 H new ATOM 0 HB THR A 21 8.050 -2.089 5.649 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.967 -0.135 5.658 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.415 -2.072 8.104 1.00 0.00 H new ATOM 0 HG22 THR A 21 9.908 -2.488 7.229 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.696 -0.854 7.902 1.00 0.00 H new ATOM 299 N LEU A 22 10.747 -2.574 4.022 1.00 0.00 N ATOM 300 CA LEU A 22 11.861 -3.557 3.843 1.00 0.00 C ATOM 301 C LEU A 22 13.165 -2.820 3.498 1.00 0.00 C ATOM 302 O LEU A 22 14.025 -2.692 4.350 1.00 0.00 O ATOM 303 CB LEU A 22 11.423 -4.501 2.707 1.00 0.00 C ATOM 304 CG LEU A 22 11.092 -5.902 3.246 1.00 0.00 C ATOM 305 CD1 LEU A 22 12.337 -6.540 3.869 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.982 -5.817 4.302 1.00 0.00 C ATOM 0 H LEU A 22 9.992 -2.650 3.340 1.00 0.00 H new ATOM 0 HA LEU A 22 12.056 -4.123 4.754 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.550 -4.087 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.217 -4.573 1.963 1.00 0.00 H new ATOM 0 HG LEU A 22 10.751 -6.517 2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.087 -7.532 4.246 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.119 -6.625 3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.692 -5.918 4.691 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.758 -6.816 4.675 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.313 -5.187 5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.086 -5.387 3.854 1.00 0.00 H new ATOM 318 N SER A 23 13.316 -2.336 2.276 1.00 0.00 N ATOM 319 CA SER A 23 14.567 -1.602 1.868 1.00 0.00 C ATOM 320 C SER A 23 15.828 -2.462 2.136 1.00 0.00 C ATOM 321 O SER A 23 15.709 -3.624 2.483 1.00 0.00 O ATOM 322 CB SER A 23 14.552 -0.309 2.699 1.00 0.00 C ATOM 323 OG SER A 23 14.629 0.813 1.825 1.00 0.00 O ATOM 0 H SER A 23 12.617 -2.421 1.538 1.00 0.00 H new ATOM 0 HA SER A 23 14.596 -1.384 0.800 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.642 -0.257 3.296 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.391 -0.301 3.395 1.00 0.00 H new ATOM 0 HG SER A 23 14.618 1.639 2.352 1.00 0.00 H new ATOM 329 N PRO A 24 17.008 -1.888 1.967 1.00 0.00 N ATOM 330 CA PRO A 24 18.266 -2.658 2.211 1.00 0.00 C ATOM 331 C PRO A 24 18.526 -2.815 3.726 1.00 0.00 C ATOM 332 O PRO A 24 19.452 -2.242 4.274 1.00 0.00 O ATOM 333 CB PRO A 24 19.341 -1.808 1.532 1.00 0.00 C ATOM 334 CG PRO A 24 18.797 -0.416 1.519 1.00 0.00 C ATOM 335 CD PRO A 24 17.295 -0.509 1.540 1.00 0.00 C ATOM 0 HA PRO A 24 18.235 -3.675 1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 24 20.283 -1.856 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 24 19.540 -2.161 0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 24 19.157 0.143 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 24 19.134 0.118 0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.864 0.216 2.230 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.872 -0.304 0.556 1.00 0.00 H new ATOM 343 N HIS A 25 17.707 -3.589 4.400 1.00 0.00 N ATOM 344 CA HIS A 25 17.878 -3.801 5.875 1.00 0.00 C ATOM 345 C HIS A 25 18.364 -5.231 6.154 1.00 0.00 C ATOM 346 O HIS A 25 19.336 -5.429 6.861 1.00 0.00 O ATOM 347 CB HIS A 25 16.490 -3.568 6.486 1.00 0.00 C ATOM 348 CG HIS A 25 16.290 -2.101 6.755 1.00 0.00 C ATOM 349 ND1 HIS A 25 16.174 -1.023 5.910 1.00 0.00 N flip ATOM 350 CD2 HIS A 25 16.182 -1.587 8.038 1.00 0.00 C flip ATOM 351 CE1 HIS A 25 15.997 0.139 6.654 1.00 0.00 C flip ATOM 352 NE2 HIS A 25 16.010 -0.257 7.929 1.00 0.00 N flip ATOM 0 H HIS A 25 16.919 -4.088 3.987 1.00 0.00 H new ATOM 0 HA HIS A 25 18.620 -3.127 6.302 1.00 0.00 H new ATOM 0 HB2 HIS A 25 15.718 -3.931 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.391 -4.134 7.413 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.228 -2.151 8.958 1.00 0.00 H new ATOM 0 HE1 HIS A 25 15.875 1.145 6.281 1.00 0.00 H new ATOM 0 HE2 HIS A 25 15.903 0.373 8.724 1.00 0.00 H new ATOM 360 N TYR A 26 17.698 -6.223 5.604 1.00 0.00 N ATOM 361 CA TYR A 26 18.115 -7.641 5.831 1.00 0.00 C ATOM 362 C TYR A 26 19.239 -8.016 4.850 1.00 0.00 C ATOM 363 O TYR A 26 19.019 -8.723 3.883 1.00 0.00 O ATOM 364 CB TYR A 26 16.852 -8.483 5.600 1.00 0.00 C ATOM 365 CG TYR A 26 16.957 -9.784 6.362 1.00 0.00 C ATOM 366 CD1 TYR A 26 17.651 -10.867 5.808 1.00 0.00 C ATOM 367 CD2 TYR A 26 16.359 -9.906 7.623 1.00 0.00 C ATOM 368 CE1 TYR A 26 17.746 -12.072 6.515 1.00 0.00 C ATOM 369 CE2 TYR A 26 16.455 -11.110 8.328 1.00 0.00 C ATOM 370 CZ TYR A 26 17.148 -12.192 7.774 1.00 0.00 C ATOM 371 OH TYR A 26 17.242 -13.380 8.470 1.00 0.00 O ATOM 0 H TYR A 26 16.880 -6.107 5.005 1.00 0.00 H new ATOM 0 HA TYR A 26 18.510 -7.807 6.833 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.971 -7.930 5.926 1.00 0.00 H new ATOM 0 HB3 TYR A 26 16.727 -8.683 4.536 1.00 0.00 H new ATOM 0 HD1 TYR A 26 18.113 -10.773 4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 26 15.824 -9.071 8.050 1.00 0.00 H new ATOM 0 HE1 TYR A 26 18.280 -12.908 6.089 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.994 -11.205 9.300 1.00 0.00 H new ATOM 0 HH TYR A 26 16.773 -13.295 9.327 1.00 0.00 H new ATOM 381 N LYS A 27 20.439 -7.534 5.114 1.00 0.00 N ATOM 382 CA LYS A 27 21.636 -7.811 4.250 1.00 0.00 C ATOM 383 C LYS A 27 21.419 -7.305 2.811 1.00 0.00 C ATOM 384 O LYS A 27 21.695 -6.140 2.581 1.00 0.00 O ATOM 385 CB LYS A 27 21.870 -9.331 4.309 1.00 0.00 C ATOM 386 CG LYS A 27 22.503 -9.708 5.653 1.00 0.00 C ATOM 387 CD LYS A 27 23.629 -10.723 5.432 1.00 0.00 C ATOM 388 CE LYS A 27 23.232 -12.080 6.029 1.00 0.00 C ATOM 389 NZ LYS A 27 23.709 -13.107 5.056 1.00 0.00 N ATOM 390 OXT LYS A 27 20.985 -8.072 1.964 1.00 0.00 O ATOM 0 H LYS A 27 20.640 -6.941 5.919 1.00 0.00 H new ATOM 0 HA LYS A 27 22.517 -7.279 4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.925 -9.859 4.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.521 -9.640 3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.896 -8.817 6.143 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.747 -10.129 6.316 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.831 -10.830 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.548 -10.366 5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.690 -12.226 7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.153 -12.145 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.468 -14.056 5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.252 -12.952 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.740 -13.030 4.948 1.00 0.00 H new TER 404 LYS A 27