USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -91:sc= 0.103 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc=-0.00669 (180deg=-0.121) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 1.21 (180deg=1.09) USER MOD Single : A 31 HIS : no HD1:sc= -0.551 K(o=-0.55,f=0.14) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 33:sc= 0.885 USER MOD Single : A 37 HIS : no HD1:sc= -0.325 X(o=-0.33,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 19.155 1.431 3.930 1.00 0.00 N ATOM 41 CA GLY A 4 17.829 1.569 3.387 1.00 0.00 C ATOM 42 C GLY A 4 17.387 0.292 2.731 1.00 0.00 C ATOM 43 O GLY A 4 17.661 0.061 1.550 1.00 0.00 O ATOM 0 HA2 GLY A 4 17.132 1.836 4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.811 2.382 2.661 1.00 0.00 H new ATOM 47 N THR A 5 16.758 -0.554 3.489 1.00 0.00 N ATOM 48 CA THR A 5 16.316 -1.804 2.984 1.00 0.00 C ATOM 49 C THR A 5 14.828 -1.753 2.688 1.00 0.00 C ATOM 50 O THR A 5 13.990 -1.691 3.592 1.00 0.00 O ATOM 51 CB THR A 5 16.649 -2.930 3.987 1.00 0.00 C ATOM 52 OG1 THR A 5 18.069 -2.889 4.280 1.00 0.00 O ATOM 53 CG2 THR A 5 16.302 -4.297 3.416 1.00 0.00 C ATOM 0 H THR A 5 16.540 -0.391 4.472 1.00 0.00 H new ATOM 0 HA THR A 5 16.838 -2.018 2.051 1.00 0.00 H new ATOM 0 HB THR A 5 16.061 -2.775 4.891 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.292 -3.599 4.918 1.00 0.00 H new ATOM 0 HG21 THR A 5 16.548 -5.069 4.145 1.00 0.00 H new ATOM 0 HG22 THR A 5 15.236 -4.337 3.190 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.873 -4.465 2.503 1.00 0.00 H new ATOM 61 N PHE A 6 14.512 -1.746 1.426 1.00 0.00 N ATOM 62 CA PHE A 6 13.157 -1.732 0.978 1.00 0.00 C ATOM 63 C PHE A 6 12.907 -2.993 0.231 1.00 0.00 C ATOM 64 O PHE A 6 13.379 -3.173 -0.890 1.00 0.00 O ATOM 65 CB PHE A 6 12.877 -0.510 0.102 1.00 0.00 C ATOM 66 CG PHE A 6 13.083 0.787 0.819 1.00 0.00 C ATOM 67 CD1 PHE A 6 12.061 1.349 1.561 1.00 0.00 C ATOM 68 CD2 PHE A 6 14.304 1.441 0.762 1.00 0.00 C ATOM 69 CE1 PHE A 6 12.251 2.534 2.232 1.00 0.00 C ATOM 70 CE2 PHE A 6 14.497 2.625 1.429 1.00 0.00 C ATOM 71 CZ PHE A 6 13.470 3.173 2.166 1.00 0.00 C ATOM 0 H PHE A 6 15.199 -1.750 0.672 1.00 0.00 H new ATOM 0 HA PHE A 6 12.485 -1.666 1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.526 -0.541 -0.773 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.850 -0.558 -0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.104 0.852 1.614 1.00 0.00 H new ATOM 0 HD2 PHE A 6 15.112 1.014 0.187 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.446 2.963 2.810 1.00 0.00 H new ATOM 0 HE2 PHE A 6 15.452 3.126 1.376 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.620 4.104 2.692 1.00 0.00 H new ATOM 81 N THR A 7 12.235 -3.885 0.852 1.00 0.00 N ATOM 82 CA THR A 7 11.969 -5.132 0.258 1.00 0.00 C ATOM 83 C THR A 7 10.472 -5.372 0.264 1.00 0.00 C ATOM 84 O THR A 7 9.749 -4.906 1.181 1.00 0.00 O ATOM 85 CB THR A 7 12.790 -6.281 0.948 1.00 0.00 C ATOM 86 OG1 THR A 7 12.632 -7.543 0.263 1.00 0.00 O ATOM 87 CG2 THR A 7 12.413 -6.446 2.410 1.00 0.00 C ATOM 0 H THR A 7 11.853 -3.768 1.791 1.00 0.00 H new ATOM 0 HA THR A 7 12.300 -5.129 -0.780 1.00 0.00 H new ATOM 0 HB THR A 7 13.837 -5.982 0.889 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.158 -8.232 0.720 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.003 -7.250 2.849 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.611 -5.517 2.944 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.353 -6.690 2.487 1.00 0.00 H new ATOM 95 N SER A 8 10.004 -6.004 -0.778 1.00 0.00 N ATOM 96 CA SER A 8 8.625 -6.315 -0.966 1.00 0.00 C ATOM 97 C SER A 8 8.153 -7.239 0.136 1.00 0.00 C ATOM 98 O SER A 8 8.965 -7.933 0.758 1.00 0.00 O ATOM 99 CB SER A 8 8.468 -6.990 -2.316 1.00 0.00 C ATOM 100 OG SER A 8 9.114 -6.222 -3.326 1.00 0.00 O ATOM 0 H SER A 8 10.598 -6.325 -1.542 1.00 0.00 H new ATOM 0 HA SER A 8 8.026 -5.405 -0.934 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.895 -7.992 -2.282 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.410 -7.102 -2.554 1.00 0.00 H new ATOM 0 HG SER A 8 9.008 -6.667 -4.193 1.00 0.00 H new ATOM 106 N ASP A 9 6.869 -7.166 0.437 1.00 0.00 N ATOM 107 CA ASP A 9 6.194 -8.018 1.438 1.00 0.00 C ATOM 108 C ASP A 9 6.466 -7.535 2.853 1.00 0.00 C ATOM 109 O ASP A 9 5.645 -7.706 3.733 1.00 0.00 O ATOM 110 CB ASP A 9 6.533 -9.513 1.243 1.00 0.00 C ATOM 111 CG ASP A 9 5.788 -10.437 2.164 1.00 0.00 C ATOM 112 OD1 ASP A 9 4.678 -10.891 1.803 1.00 0.00 O ATOM 113 OD2 ASP A 9 6.298 -10.758 3.253 1.00 0.00 O ATOM 0 H ASP A 9 6.239 -6.501 -0.011 1.00 0.00 H new ATOM 0 HA ASP A 9 5.120 -7.926 1.278 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.315 -9.792 0.212 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.603 -9.654 1.392 1.00 0.00 H new ATOM 118 N LEU A 10 7.591 -6.876 3.050 1.00 0.00 N ATOM 119 CA LEU A 10 7.931 -6.294 4.334 1.00 0.00 C ATOM 120 C LEU A 10 6.933 -5.174 4.626 1.00 0.00 C ATOM 121 O LEU A 10 6.390 -5.083 5.728 1.00 0.00 O ATOM 122 CB LEU A 10 9.384 -5.766 4.274 1.00 0.00 C ATOM 123 CG LEU A 10 10.097 -5.329 5.595 1.00 0.00 C ATOM 124 CD1 LEU A 10 9.494 -4.078 6.214 1.00 0.00 C ATOM 125 CD2 LEU A 10 10.112 -6.468 6.604 1.00 0.00 C ATOM 0 H LEU A 10 8.294 -6.729 2.326 1.00 0.00 H new ATOM 0 HA LEU A 10 7.874 -7.030 5.136 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.995 -6.542 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.394 -4.910 3.599 1.00 0.00 H new ATOM 0 HG LEU A 10 11.122 -5.079 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.033 -3.828 7.127 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.570 -3.250 5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.445 -4.258 6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 10 10.613 -6.141 7.515 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.088 -6.760 6.838 1.00 0.00 H new ATOM 0 HD23 LEU A 10 10.645 -7.320 6.183 1.00 0.00 H new ATOM 137 N SER A 11 6.647 -4.373 3.616 1.00 0.00 N ATOM 138 CA SER A 11 5.671 -3.318 3.733 1.00 0.00 C ATOM 139 C SER A 11 4.240 -3.874 3.567 1.00 0.00 C ATOM 140 O SER A 11 3.260 -3.218 3.926 1.00 0.00 O ATOM 141 CB SER A 11 6.011 -2.243 2.714 1.00 0.00 C ATOM 142 OG SER A 11 6.474 -2.843 1.496 1.00 0.00 O ATOM 0 H SER A 11 7.085 -4.439 2.697 1.00 0.00 H new ATOM 0 HA SER A 11 5.701 -2.873 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.132 -1.630 2.515 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.778 -1.580 3.116 1.00 0.00 H new ATOM 0 HG SER A 11 7.449 -2.938 1.528 1.00 0.00 H new ATOM 148 N LYS A 12 4.172 -5.109 3.024 1.00 0.00 N ATOM 149 CA LYS A 12 2.960 -5.982 2.859 1.00 0.00 C ATOM 150 C LYS A 12 1.679 -5.345 2.327 1.00 0.00 C ATOM 151 O LYS A 12 0.612 -5.963 2.405 1.00 0.00 O ATOM 152 CB LYS A 12 2.651 -6.750 4.137 1.00 0.00 C ATOM 153 CG LYS A 12 2.422 -5.902 5.384 1.00 0.00 C ATOM 154 CD LYS A 12 2.225 -6.774 6.598 1.00 0.00 C ATOM 155 CE LYS A 12 0.863 -7.475 6.614 1.00 0.00 C ATOM 156 NZ LYS A 12 -0.268 -6.532 6.776 1.00 0.00 N ATOM 0 H LYS A 12 5.010 -5.564 2.662 1.00 0.00 H new ATOM 0 HA LYS A 12 3.276 -6.645 2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.763 -7.359 3.967 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.475 -7.436 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.274 -5.241 5.541 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.548 -5.267 5.241 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.015 -7.525 6.632 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.325 -6.165 7.497 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.735 -8.032 5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.843 -8.201 7.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.140 -7.065 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.074 -5.890 7.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.385 -5.977 5.904 1.00 0.00 H new ATOM 170 N GLN A 13 1.754 -4.197 1.782 1.00 0.00 N ATOM 171 CA GLN A 13 0.589 -3.521 1.364 1.00 0.00 C ATOM 172 C GLN A 13 0.763 -2.772 0.043 1.00 0.00 C ATOM 173 O GLN A 13 -0.171 -2.738 -0.776 1.00 0.00 O ATOM 174 CB GLN A 13 0.199 -2.576 2.476 1.00 0.00 C ATOM 175 CG GLN A 13 -0.968 -1.736 2.165 1.00 0.00 C ATOM 176 CD GLN A 13 -1.442 -0.935 3.356 1.00 0.00 C ATOM 177 OE1 GLN A 13 -0.652 -0.566 4.234 1.00 0.00 O ATOM 178 NE2 GLN A 13 -2.717 -0.682 3.414 1.00 0.00 N ATOM 0 H GLN A 13 2.626 -3.695 1.611 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.195 -4.253 1.170 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.013 -3.156 3.374 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.047 -1.931 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.715 -1.056 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.782 -2.368 1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.335 -1.004 2.669 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.098 -0.162 4.204 1.00 0.00 H new ATOM 234 N GLU A 17 -1.283 5.503 -1.864 1.00 0.00 N ATOM 235 CA GLU A 17 -2.086 6.530 -1.363 1.00 0.00 C ATOM 236 C GLU A 17 -1.407 7.172 -0.191 1.00 0.00 C ATOM 237 O GLU A 17 -0.822 6.522 0.672 1.00 0.00 O ATOM 238 CB GLU A 17 -3.491 6.064 -1.013 1.00 0.00 C ATOM 239 CG GLU A 17 -4.325 5.623 -2.206 1.00 0.00 C ATOM 240 CD GLU A 17 -5.728 5.227 -1.809 1.00 0.00 C ATOM 241 OE1 GLU A 17 -6.562 6.116 -1.551 1.00 0.00 O ATOM 242 OE2 GLU A 17 -6.022 4.025 -1.749 1.00 0.00 O ATOM 0 HA GLU A 17 -2.212 7.271 -2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.420 5.235 -0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.012 6.873 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.371 6.433 -2.934 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.837 4.781 -2.696 1.00 0.00 H new ATOM 249 N ALA A 18 -1.416 8.440 -0.286 1.00 0.00 N ATOM 250 CA ALA A 18 -0.795 9.409 0.629 1.00 0.00 C ATOM 251 C ALA A 18 0.725 9.439 0.475 1.00 0.00 C ATOM 252 O ALA A 18 1.402 10.170 1.156 1.00 0.00 O ATOM 253 CB ALA A 18 -1.206 9.183 2.082 1.00 0.00 C ATOM 0 H ALA A 18 -1.890 8.905 -1.061 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.173 10.391 0.344 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.721 9.924 2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.288 9.280 2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.903 8.184 2.394 1.00 0.00 H new ATOM 259 N VAL A 19 1.224 8.700 -0.500 1.00 0.00 N ATOM 260 CA VAL A 19 2.632 8.716 -0.862 1.00 0.00 C ATOM 261 C VAL A 19 2.728 9.486 -2.168 1.00 0.00 C ATOM 262 O VAL A 19 3.527 10.410 -2.319 1.00 0.00 O ATOM 263 CB VAL A 19 3.187 7.276 -1.052 1.00 0.00 C ATOM 264 CG1 VAL A 19 4.659 7.306 -1.411 1.00 0.00 C ATOM 265 CG2 VAL A 19 2.966 6.442 0.201 1.00 0.00 C ATOM 0 H VAL A 19 0.660 8.067 -1.067 1.00 0.00 H new ATOM 0 HA VAL A 19 3.223 9.180 -0.072 1.00 0.00 H new ATOM 0 HB VAL A 19 2.642 6.814 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.023 6.287 -1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.796 7.859 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.218 7.794 -0.613 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.362 5.439 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.478 6.907 1.043 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.899 6.382 0.414 1.00 0.00 H new ATOM 275 N ARG A 20 1.801 9.146 -3.062 1.00 0.00 N ATOM 276 CA ARG A 20 1.588 9.814 -4.351 1.00 0.00 C ATOM 277 C ARG A 20 1.159 11.268 -4.167 1.00 0.00 C ATOM 278 O ARG A 20 1.081 12.007 -5.098 1.00 0.00 O ATOM 279 CB ARG A 20 0.521 9.051 -5.146 1.00 0.00 C ATOM 280 CG ARG A 20 1.013 7.761 -5.778 1.00 0.00 C ATOM 281 CD ARG A 20 1.964 8.024 -6.938 1.00 0.00 C ATOM 282 NE ARG A 20 1.267 8.612 -8.097 1.00 0.00 N ATOM 283 CZ ARG A 20 1.848 9.354 -9.062 1.00 0.00 C ATOM 284 NH1 ARG A 20 3.115 9.744 -8.943 1.00 0.00 N ATOM 285 NH2 ARG A 20 1.145 9.719 -10.131 1.00 0.00 N ATOM 0 H ARG A 20 1.154 8.373 -2.907 1.00 0.00 H new ATOM 0 HA ARG A 20 2.532 9.815 -4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.314 8.822 -4.483 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.135 9.702 -5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.518 7.157 -5.024 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.160 7.182 -6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.757 8.696 -6.612 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.440 7.090 -7.236 1.00 0.00 H new ATOM 0 HE ARG A 20 0.264 8.444 -8.175 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.654 9.482 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.547 10.305 -9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.169 9.438 -10.220 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.582 10.280 -10.862 1.00 0.00 H new ATOM 299 N CYS A 21 0.815 11.624 -2.965 1.00 0.00 N ATOM 300 CA CYS A 21 0.490 12.995 -2.635 1.00 0.00 C ATOM 301 C CYS A 21 1.629 13.626 -1.860 1.00 0.00 C ATOM 302 O CYS A 21 1.894 14.803 -1.983 1.00 0.00 O ATOM 303 CB CYS A 21 -0.803 13.060 -1.817 1.00 0.00 C ATOM 304 SG CYS A 21 -1.182 14.703 -1.093 1.00 0.00 S ATOM 0 H CYS A 21 0.749 10.977 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 21 0.340 13.549 -3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.634 12.761 -2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.742 12.330 -1.010 1.00 0.00 H new ATOM 309 N PHE A 22 2.346 12.794 -1.132 1.00 0.00 N ATOM 310 CA PHE A 22 3.349 13.232 -0.182 1.00 0.00 C ATOM 311 C PHE A 22 4.507 13.912 -0.891 1.00 0.00 C ATOM 312 O PHE A 22 4.773 15.086 -0.672 1.00 0.00 O ATOM 313 CB PHE A 22 3.857 12.014 0.578 1.00 0.00 C ATOM 314 CG PHE A 22 4.625 12.313 1.822 1.00 0.00 C ATOM 315 CD1 PHE A 22 5.978 12.575 1.777 1.00 0.00 C ATOM 316 CD2 PHE A 22 3.984 12.313 3.045 1.00 0.00 C ATOM 317 CE1 PHE A 22 6.685 12.836 2.924 1.00 0.00 C ATOM 318 CE2 PHE A 22 4.676 12.573 4.202 1.00 0.00 C ATOM 319 CZ PHE A 22 6.034 12.836 4.147 1.00 0.00 C ATOM 0 H PHE A 22 2.247 11.780 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 22 2.904 13.952 0.504 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.004 11.387 0.839 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.490 11.429 -0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.489 12.575 0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.925 12.106 3.092 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.744 13.041 2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.162 12.572 5.152 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.584 13.040 5.054 1.00 0.00 H new ATOM 329 N ILE A 23 5.152 13.186 -1.780 1.00 0.00 N ATOM 330 CA ILE A 23 6.335 13.695 -2.466 1.00 0.00 C ATOM 331 C ILE A 23 5.951 14.867 -3.386 1.00 0.00 C ATOM 332 O ILE A 23 6.718 15.805 -3.585 1.00 0.00 O ATOM 333 CB ILE A 23 7.039 12.563 -3.275 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.325 11.345 -2.365 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.344 13.066 -3.889 1.00 0.00 C ATOM 336 CD1 ILE A 23 8.280 11.621 -1.210 1.00 0.00 C ATOM 0 H ILE A 23 4.882 12.240 -2.049 1.00 0.00 H new ATOM 0 HA ILE A 23 7.040 14.057 -1.718 1.00 0.00 H new ATOM 0 HB ILE A 23 6.369 12.258 -4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.381 10.983 -1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.738 10.542 -2.976 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.818 12.259 -4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.133 13.898 -4.561 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.014 13.400 -3.097 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.420 10.710 -0.628 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.241 11.951 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.863 12.399 -0.571 1.00 0.00 H new ATOM 348 N GLU A 24 4.731 14.835 -3.864 1.00 0.00 N ATOM 349 CA GLU A 24 4.216 15.860 -4.752 1.00 0.00 C ATOM 350 C GLU A 24 3.912 17.122 -3.955 1.00 0.00 C ATOM 351 O GLU A 24 4.058 18.246 -4.449 1.00 0.00 O ATOM 352 CB GLU A 24 2.957 15.359 -5.414 1.00 0.00 C ATOM 353 CG GLU A 24 3.107 14.007 -6.035 1.00 0.00 C ATOM 354 CD GLU A 24 4.065 13.989 -7.197 1.00 0.00 C ATOM 355 OE1 GLU A 24 3.623 14.207 -8.351 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.268 13.733 -6.996 1.00 0.00 O ATOM 0 H GLU A 24 4.061 14.096 -3.650 1.00 0.00 H new ATOM 0 HA GLU A 24 4.960 16.090 -5.515 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.157 15.324 -4.675 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.651 16.071 -6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.452 13.303 -5.278 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.131 13.659 -6.372 1.00 0.00 H new ATOM 363 N CYS A 25 3.504 16.928 -2.722 1.00 0.00 N ATOM 364 CA CYS A 25 3.205 18.033 -1.809 1.00 0.00 C ATOM 365 C CYS A 25 4.492 18.806 -1.511 1.00 0.00 C ATOM 366 O CYS A 25 4.481 20.034 -1.362 1.00 0.00 O ATOM 367 CB CYS A 25 2.556 17.518 -0.510 1.00 0.00 C ATOM 368 SG CYS A 25 1.883 18.827 0.577 1.00 0.00 S ATOM 0 H CYS A 25 3.367 16.004 -2.313 1.00 0.00 H new ATOM 0 HA CYS A 25 2.489 18.703 -2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.751 16.830 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.297 16.946 0.048 1.00 0.00 H new ATOM 373 N LEU A 26 5.616 18.084 -1.490 1.00 0.00 N ATOM 374 CA LEU A 26 6.933 18.708 -1.319 1.00 0.00 C ATOM 375 C LEU A 26 7.395 19.418 -2.601 1.00 0.00 C ATOM 376 O LEU A 26 8.413 20.100 -2.611 1.00 0.00 O ATOM 377 CB LEU A 26 8.011 17.701 -0.852 1.00 0.00 C ATOM 378 CG LEU A 26 8.073 17.339 0.653 1.00 0.00 C ATOM 379 CD1 LEU A 26 8.325 18.572 1.503 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.830 16.613 1.124 1.00 0.00 C ATOM 0 H LEU A 26 5.642 17.069 -1.589 1.00 0.00 H new ATOM 0 HA LEU A 26 6.812 19.452 -0.532 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.867 16.776 -1.411 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.984 18.099 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 26 8.913 16.655 0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.364 18.287 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.274 19.025 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.519 19.290 1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.924 16.382 2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.957 17.246 0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.714 15.687 0.560 1.00 0.00 H new ATOM 392 N LYS A 27 6.665 19.239 -3.672 1.00 0.00 N ATOM 393 CA LYS A 27 6.962 19.912 -4.920 1.00 0.00 C ATOM 394 C LYS A 27 6.081 21.144 -5.034 1.00 0.00 C ATOM 395 O LYS A 27 6.557 22.248 -5.295 1.00 0.00 O ATOM 396 CB LYS A 27 6.735 18.974 -6.108 1.00 0.00 C ATOM 397 CG LYS A 27 7.628 17.745 -6.099 1.00 0.00 C ATOM 398 CD LYS A 27 7.239 16.770 -7.194 1.00 0.00 C ATOM 399 CE LYS A 27 8.106 15.526 -7.157 1.00 0.00 C ATOM 400 NZ LYS A 27 7.615 14.494 -8.083 1.00 0.00 N ATOM 0 H LYS A 27 5.850 18.626 -3.709 1.00 0.00 H new ATOM 0 HA LYS A 27 8.010 20.211 -4.932 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.693 18.654 -6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.903 19.527 -7.032 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.667 18.047 -6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.561 17.251 -5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.192 16.490 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.335 17.254 -8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.132 15.789 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.126 15.126 -6.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.394 13.851 -8.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.851 13.954 -7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.252 14.946 -8.946 1.00 0.00 H new ATOM 414 N GLY A 28 4.807 20.952 -4.814 1.00 0.00 N ATOM 415 CA GLY A 28 3.878 22.041 -4.839 1.00 0.00 C ATOM 416 C GLY A 28 2.711 21.740 -5.683 1.00 0.00 C ATOM 417 O GLY A 28 2.631 22.184 -6.833 1.00 0.00 O ATOM 0 H GLY A 28 4.391 20.043 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.546 22.260 -3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.376 22.936 -5.212 1.00 0.00 H new ATOM 421 N ILE A 29 1.814 21.001 -5.151 1.00 0.00 N ATOM 422 CA ILE A 29 0.637 20.686 -5.796 1.00 0.00 C ATOM 423 C ILE A 29 -0.443 20.833 -4.813 1.00 0.00 C ATOM 424 O ILE A 29 -0.270 20.546 -3.622 1.00 0.00 O ATOM 425 CB ILE A 29 0.598 19.265 -6.500 1.00 0.00 C ATOM 426 CG1 ILE A 29 0.909 18.078 -5.569 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.499 19.219 -7.708 1.00 0.00 C ATOM 428 CD1 ILE A 29 -0.220 17.621 -4.674 1.00 0.00 C ATOM 0 H ILE A 29 1.899 20.593 -4.220 1.00 0.00 H new ATOM 0 HA ILE A 29 0.524 21.372 -6.635 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.440 19.146 -6.811 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.223 17.234 -6.183 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.757 18.348 -4.940 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.446 18.230 -8.164 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.178 19.969 -8.430 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.526 19.424 -7.404 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.115 16.781 -4.065 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.524 18.442 -4.024 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.066 17.310 -5.286 1.00 0.00 H new ATOM 440 N GLY A 30 -1.421 21.442 -5.254 1.00 0.00 N ATOM 441 CA GLY A 30 -2.666 21.517 -4.545 1.00 0.00 C ATOM 442 C GLY A 30 -3.373 20.153 -4.505 1.00 0.00 C ATOM 443 O GLY A 30 -2.775 19.128 -4.202 1.00 0.00 O ATOM 0 H GLY A 30 -1.422 21.935 -6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.486 21.865 -3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.315 22.251 -5.023 1.00 0.00 H new ATOM 447 N HIS A 31 -4.625 20.128 -4.806 1.00 0.00 N ATOM 448 CA HIS A 31 -5.334 18.875 -4.819 1.00 0.00 C ATOM 449 C HIS A 31 -5.229 18.286 -6.218 1.00 0.00 C ATOM 450 O HIS A 31 -6.047 18.573 -7.099 1.00 0.00 O ATOM 451 CB HIS A 31 -6.798 19.057 -4.387 1.00 0.00 C ATOM 452 CG HIS A 31 -7.537 17.778 -4.104 1.00 0.00 C ATOM 453 ND1 HIS A 31 -8.641 17.348 -4.806 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.341 16.865 -3.123 1.00 0.00 C ATOM 455 CE1 HIS A 31 -9.079 16.214 -4.236 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.318 15.878 -3.208 1.00 0.00 N ATOM 0 H HIS A 31 -5.184 20.947 -5.046 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.888 18.188 -4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.823 19.680 -3.493 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.328 19.601 -5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.549 16.898 -2.389 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.938 15.652 -4.572 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.425 15.064 -2.603 1.00 0.00 H new ATOM 464 N LYS A 32 -4.142 17.582 -6.452 1.00 0.00 N ATOM 465 CA LYS A 32 -3.890 16.970 -7.748 1.00 0.00 C ATOM 466 C LYS A 32 -4.421 15.542 -7.784 1.00 0.00 C ATOM 467 O LYS A 32 -4.918 15.072 -8.806 1.00 0.00 O ATOM 468 CB LYS A 32 -2.379 16.998 -8.069 1.00 0.00 C ATOM 469 CG LYS A 32 -2.006 16.430 -9.442 1.00 0.00 C ATOM 470 CD LYS A 32 -2.680 17.215 -10.544 1.00 0.00 C ATOM 471 CE LYS A 32 -2.373 16.676 -11.923 1.00 0.00 C ATOM 472 NZ LYS A 32 -3.053 17.477 -12.963 1.00 0.00 N ATOM 0 H LYS A 32 -3.412 17.416 -5.759 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.417 17.545 -8.509 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.028 18.028 -8.009 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.848 16.435 -7.301 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.924 16.463 -9.574 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.302 15.383 -9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.758 17.201 -10.386 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.363 18.256 -10.488 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.296 16.690 -12.093 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.693 15.636 -11.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.829 17.090 -13.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.081 17.442 -12.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.728 18.464 -12.909 1.00 0.00 H new ATOM 486 N TYR A 33 -4.341 14.881 -6.666 1.00 0.00 N ATOM 487 CA TYR A 33 -4.748 13.501 -6.573 1.00 0.00 C ATOM 488 C TYR A 33 -5.997 13.423 -5.716 1.00 0.00 C ATOM 489 O TYR A 33 -6.105 14.163 -4.743 1.00 0.00 O ATOM 490 CB TYR A 33 -3.607 12.629 -5.985 1.00 0.00 C ATOM 491 CG TYR A 33 -2.298 12.724 -6.765 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.440 13.816 -6.617 1.00 0.00 C ATOM 493 CD2 TYR A 33 -1.942 11.747 -7.673 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.283 13.925 -7.360 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.777 11.845 -8.405 1.00 0.00 C ATOM 496 CZ TYR A 33 0.046 12.935 -8.251 1.00 0.00 C ATOM 497 OH TYR A 33 1.184 13.041 -9.020 1.00 0.00 O ATOM 0 H TYR A 33 -3.993 15.278 -5.793 1.00 0.00 H new ATOM 0 HA TYR A 33 -4.967 13.112 -7.567 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.427 12.929 -4.953 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.932 11.589 -5.962 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.687 14.591 -5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.586 10.892 -7.813 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.360 14.785 -7.241 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.511 11.063 -9.101 1.00 0.00 H new ATOM 0 HH TYR A 33 1.876 13.518 -8.516 1.00 0.00 H new ATOM 507 N PRO A 34 -6.948 12.534 -6.064 1.00 0.00 N ATOM 508 CA PRO A 34 -8.260 12.381 -5.368 1.00 0.00 C ATOM 509 C PRO A 34 -8.146 12.157 -3.850 1.00 0.00 C ATOM 510 O PRO A 34 -9.066 12.461 -3.082 1.00 0.00 O ATOM 511 CB PRO A 34 -8.864 11.123 -6.024 1.00 0.00 C ATOM 512 CG PRO A 34 -7.764 10.504 -6.820 1.00 0.00 C ATOM 513 CD PRO A 34 -6.852 11.612 -7.205 1.00 0.00 C ATOM 0 HA PRO A 34 -8.854 13.290 -5.468 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.237 10.430 -5.269 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.708 11.383 -6.662 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.236 9.752 -6.234 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.159 10.001 -7.703 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.831 11.260 -7.354 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.165 12.087 -8.135 1.00 0.00 H new ATOM 521 N PHE A 35 -7.032 11.626 -3.444 1.00 0.00 N ATOM 522 CA PHE A 35 -6.762 11.292 -2.061 1.00 0.00 C ATOM 523 C PHE A 35 -5.629 12.136 -1.517 1.00 0.00 C ATOM 524 O PHE A 35 -5.008 11.801 -0.513 1.00 0.00 O ATOM 525 CB PHE A 35 -6.392 9.811 -1.977 1.00 0.00 C ATOM 526 CG PHE A 35 -5.300 9.420 -2.939 1.00 0.00 C ATOM 527 CD1 PHE A 35 -5.622 9.016 -4.210 1.00 0.00 C ATOM 528 CD2 PHE A 35 -3.971 9.470 -2.577 1.00 0.00 C ATOM 529 CE1 PHE A 35 -4.662 8.671 -5.109 1.00 0.00 C ATOM 530 CE2 PHE A 35 -2.988 9.124 -3.474 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.333 8.724 -4.750 1.00 0.00 C ATOM 0 H PHE A 35 -6.261 11.404 -4.074 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.651 11.492 -1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.073 9.579 -0.961 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.278 9.209 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.661 8.971 -4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -3.699 9.784 -1.580 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.941 8.356 -6.104 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.949 9.165 -3.182 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.566 8.455 -5.461 1.00 0.00 H new ATOM 541 N CYS A 36 -5.351 13.218 -2.166 1.00 0.00 N ATOM 542 CA CYS A 36 -4.240 14.026 -1.765 1.00 0.00 C ATOM 543 C CYS A 36 -4.603 15.016 -0.678 1.00 0.00 C ATOM 544 O CYS A 36 -5.373 15.946 -0.880 1.00 0.00 O ATOM 545 CB CYS A 36 -3.561 14.681 -2.957 1.00 0.00 C ATOM 546 SG CYS A 36 -2.154 15.733 -2.550 1.00 0.00 S ATOM 0 H CYS A 36 -5.872 13.564 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.506 13.356 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.226 13.900 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.299 15.278 -3.493 1.00 0.00 H new ATOM 551 N HIS A 37 -3.999 14.800 0.467 1.00 0.00 N ATOM 552 CA HIS A 37 -4.217 15.576 1.674 1.00 0.00 C ATOM 553 C HIS A 37 -3.504 16.935 1.649 1.00 0.00 C ATOM 554 O HIS A 37 -3.657 17.729 2.583 1.00 0.00 O ATOM 555 CB HIS A 37 -3.737 14.759 2.898 1.00 0.00 C ATOM 556 CG HIS A 37 -2.292 14.271 2.817 1.00 0.00 C ATOM 557 ND1 HIS A 37 -1.929 12.942 2.786 1.00 0.00 N ATOM 558 CD2 HIS A 37 -1.124 14.970 2.759 1.00 0.00 C ATOM 559 CE1 HIS A 37 -0.592 12.873 2.711 1.00 0.00 C ATOM 560 NE2 HIS A 37 -0.057 14.079 2.688 1.00 0.00 N ATOM 0 H HIS A 37 -3.316 14.052 0.592 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.286 15.781 1.740 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.849 15.372 3.792 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.391 13.895 3.019 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.039 16.047 2.767 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -0.028 11.953 2.674 1.00 0.00 H new ATOM 0 HE2 HIS A 37 0.935 14.311 2.630 1.00 0.00 H new ATOM 568 N CYS A 38 -2.729 17.192 0.613 1.00 0.00 N ATOM 569 CA CYS A 38 -1.939 18.404 0.538 1.00 0.00 C ATOM 570 C CYS A 38 -2.840 19.626 0.359 1.00 0.00 C ATOM 571 O CYS A 38 -3.843 19.588 -0.371 1.00 0.00 O ATOM 572 CB CYS A 38 -0.890 18.317 -0.576 1.00 0.00 C ATOM 573 SG CYS A 38 0.371 19.636 -0.517 1.00 0.00 S ATOM 0 H CYS A 38 -2.630 16.573 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.403 18.516 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.391 17.350 -0.516 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.396 18.356 -1.541 1.00 0.00 H new