USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 25 THR OG1 : rot -107:sc= 1.39 USER MOD Set 1.2: A 29 SER OG : rot -150:sc= 0.0469 USER MOD Single : A 1 THR N :NH3+ -114:sc= 0.0813 (180deg=-0.0484) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -59:sc= 0.165 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 172:sc= -0.0032 (180deg=-0.0611) USER MOD Single : A 10 GLN : amide:sc= -0.37 X(o=-0.37,f=-0.53) USER MOD Single : A 24 CYS SG : rot 75:sc= 0.629 USER MOD Single : A 33 LYS NZ :NH3+ -163:sc= 1.13 (180deg=0.841) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN :FLIP amide:sc= -1.13! C(o=-2.1!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -21.585 -8.018 2.123 1.00 0.00 N ATOM 2 CA THR A 1 -22.203 -6.681 2.226 1.00 0.00 C ATOM 3 C THR A 1 -22.551 -6.150 0.843 1.00 0.00 C ATOM 4 O THR A 1 -21.938 -6.537 -0.151 1.00 0.00 O ATOM 5 CB THR A 1 -21.260 -5.686 2.936 1.00 0.00 C ATOM 6 OG1 THR A 1 -19.956 -5.721 2.341 1.00 0.00 O ATOM 7 CG2 THR A 1 -21.151 -6.006 4.419 1.00 0.00 C ATOM 0 H1 THR A 1 -22.214 -8.725 2.554 1.00 0.00 H new ATOM 0 H2 THR A 1 -21.433 -8.254 1.122 1.00 0.00 H new ATOM 0 H3 THR A 1 -20.672 -8.018 2.621 1.00 0.00 H new ATOM 0 HA THR A 1 -23.114 -6.781 2.816 1.00 0.00 H new ATOM 0 HB THR A 1 -21.681 -4.687 2.822 1.00 0.00 H new ATOM 0 HG1 THR A 1 -19.370 -5.084 2.800 1.00 0.00 H new ATOM 0 HG21 THR A 1 -20.481 -5.291 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 1 -22.137 -5.942 4.878 1.00 0.00 H new ATOM 0 HG23 THR A 1 -20.756 -7.014 4.546 1.00 0.00 H new ATOM 17 N TRP A 2 -23.552 -5.287 0.782 1.00 0.00 N ATOM 18 CA TRP A 2 -23.981 -4.700 -0.476 1.00 0.00 C ATOM 19 C TRP A 2 -23.610 -3.223 -0.528 1.00 0.00 C ATOM 20 O TRP A 2 -23.314 -2.678 -1.589 1.00 0.00 O ATOM 21 CB TRP A 2 -25.490 -4.881 -0.639 1.00 0.00 C ATOM 22 CG TRP A 2 -25.998 -4.513 -1.998 1.00 0.00 C ATOM 23 CD1 TRP A 2 -26.407 -3.282 -2.410 1.00 0.00 C ATOM 24 CD2 TRP A 2 -26.156 -5.387 -3.120 1.00 0.00 C ATOM 25 NE1 TRP A 2 -26.814 -3.333 -3.720 1.00 0.00 N ATOM 26 CE2 TRP A 2 -26.668 -4.615 -4.180 1.00 0.00 C ATOM 27 CE3 TRP A 2 -25.912 -6.745 -3.332 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -26.941 -5.161 -5.432 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -26.184 -7.285 -4.574 1.00 0.00 C ATOM 30 CH2 TRP A 2 -26.694 -6.494 -5.609 1.00 0.00 C ATOM 0 H TRP A 2 -24.085 -4.976 1.594 1.00 0.00 H new ATOM 0 HA TRP A 2 -23.473 -5.206 -1.297 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -25.746 -5.921 -0.435 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -26.002 -4.274 0.107 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -26.411 -2.394 -1.795 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -27.167 -2.545 -4.262 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -25.517 -7.363 -2.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -27.334 -4.553 -6.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -26.000 -8.335 -4.749 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -26.897 -6.946 -6.569 1.00 0.00 H new ATOM 41 N SER A 3 -23.610 -2.590 0.632 1.00 0.00 N ATOM 42 CA SER A 3 -23.327 -1.168 0.728 1.00 0.00 C ATOM 43 C SER A 3 -21.969 -0.939 1.395 1.00 0.00 C ATOM 44 O SER A 3 -21.834 -0.139 2.323 1.00 0.00 O ATOM 45 CB SER A 3 -24.446 -0.473 1.508 1.00 0.00 C ATOM 46 OG SER A 3 -24.329 0.940 1.449 1.00 0.00 O ATOM 0 H SER A 3 -23.804 -3.041 1.526 1.00 0.00 H new ATOM 0 HA SER A 3 -23.283 -0.741 -0.274 1.00 0.00 H new ATOM 0 HB2 SER A 3 -25.412 -0.775 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.420 -0.797 2.548 1.00 0.00 H new ATOM 0 HG SER A 3 -23.467 1.213 1.827 1.00 0.00 H new ATOM 52 N GLY A 4 -20.964 -1.652 0.913 1.00 0.00 N ATOM 53 CA GLY A 4 -19.626 -1.506 1.444 1.00 0.00 C ATOM 54 C GLY A 4 -18.784 -0.561 0.613 1.00 0.00 C ATOM 55 O GLY A 4 -17.611 -0.829 0.352 1.00 0.00 O ATOM 0 H GLY A 4 -21.052 -2.333 0.159 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.681 -1.137 2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.143 -2.482 1.483 1.00 0.00 H new ATOM 59 N THR A 5 -19.389 0.548 0.197 1.00 0.00 N ATOM 60 CA THR A 5 -18.716 1.538 -0.633 1.00 0.00 C ATOM 61 C THR A 5 -17.492 2.104 0.077 1.00 0.00 C ATOM 62 O THR A 5 -16.389 2.121 -0.476 1.00 0.00 O ATOM 63 CB THR A 5 -19.674 2.690 -0.981 1.00 0.00 C ATOM 64 OG1 THR A 5 -21.001 2.368 -0.539 1.00 0.00 O ATOM 65 CG2 THR A 5 -19.685 2.948 -2.479 1.00 0.00 C ATOM 0 H THR A 5 -20.355 0.784 0.425 1.00 0.00 H new ATOM 0 HA THR A 5 -18.397 1.040 -1.548 1.00 0.00 H new ATOM 0 HB THR A 5 -19.328 3.591 -0.475 1.00 0.00 H new ATOM 0 HG1 THR A 5 -21.608 3.105 -0.761 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.369 3.767 -2.702 1.00 0.00 H new ATOM 0 HG22 THR A 5 -18.681 3.214 -2.810 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.013 2.049 -3.001 1.00 0.00 H new ATOM 73 N LYS A 6 -17.695 2.544 1.313 1.00 0.00 N ATOM 74 CA LYS A 6 -16.622 3.109 2.113 1.00 0.00 C ATOM 75 C LYS A 6 -15.649 2.017 2.529 1.00 0.00 C ATOM 76 O LYS A 6 -14.435 2.222 2.545 1.00 0.00 O ATOM 77 CB LYS A 6 -17.185 3.795 3.358 1.00 0.00 C ATOM 78 CG LYS A 6 -18.138 4.941 3.056 1.00 0.00 C ATOM 79 CD LYS A 6 -18.751 5.506 4.330 1.00 0.00 C ATOM 80 CE LYS A 6 -17.688 6.036 5.281 1.00 0.00 C ATOM 81 NZ LYS A 6 -18.271 6.513 6.562 1.00 0.00 N ATOM 0 H LYS A 6 -18.600 2.519 1.783 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.097 3.849 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.705 3.054 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.357 4.173 3.958 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.604 5.730 2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.930 4.592 2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -19.444 6.308 4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -19.331 4.730 4.829 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -16.960 5.250 5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -17.149 6.853 4.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -17.512 6.865 7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -18.946 7.281 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -18.764 5.727 7.033 1.00 0.00 H new ATOM 95 N LYS A 7 -16.197 0.849 2.849 1.00 0.00 N ATOM 96 CA LYS A 7 -15.394 -0.290 3.269 1.00 0.00 C ATOM 97 C LYS A 7 -14.406 -0.677 2.175 1.00 0.00 C ATOM 98 O LYS A 7 -13.220 -0.888 2.444 1.00 0.00 O ATOM 99 CB LYS A 7 -16.294 -1.478 3.624 1.00 0.00 C ATOM 100 CG LYS A 7 -17.229 -1.211 4.797 1.00 0.00 C ATOM 101 CD LYS A 7 -16.460 -0.954 6.086 1.00 0.00 C ATOM 102 CE LYS A 7 -17.392 -0.626 7.245 1.00 0.00 C ATOM 103 NZ LYS A 7 -18.283 -1.763 7.592 1.00 0.00 N ATOM 0 H LYS A 7 -17.200 0.668 2.825 1.00 0.00 H new ATOM 0 HA LYS A 7 -14.831 -0.007 4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -16.889 -1.745 2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -15.668 -2.339 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.858 -0.350 4.571 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.893 -2.064 4.934 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.865 -1.833 6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -15.763 -0.129 5.935 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -16.800 -0.352 8.118 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -17.998 0.242 6.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -18.801 -1.544 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -18.960 -1.922 6.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -17.712 -2.621 7.733 1.00 0.00 H new ATOM 117 N ARG A 8 -14.894 -0.749 0.940 1.00 0.00 N ATOM 118 CA ARG A 8 -14.036 -1.041 -0.199 1.00 0.00 C ATOM 119 C ARG A 8 -13.022 0.076 -0.409 1.00 0.00 C ATOM 120 O ARG A 8 -11.837 -0.184 -0.597 1.00 0.00 O ATOM 121 CB ARG A 8 -14.851 -1.246 -1.471 1.00 0.00 C ATOM 122 CG ARG A 8 -13.973 -1.455 -2.689 1.00 0.00 C ATOM 123 CD ARG A 8 -14.753 -2.005 -3.859 1.00 0.00 C ATOM 124 NE ARG A 8 -13.901 -2.163 -5.038 1.00 0.00 N ATOM 125 CZ ARG A 8 -14.093 -3.072 -5.993 1.00 0.00 C ATOM 126 NH1 ARG A 8 -15.156 -3.867 -5.959 1.00 0.00 N ATOM 127 NH2 ARG A 8 -13.230 -3.167 -6.998 1.00 0.00 N ATOM 0 H ARG A 8 -15.877 -0.609 0.705 1.00 0.00 H new ATOM 0 HA ARG A 8 -13.505 -1.967 0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -15.506 -2.108 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -15.492 -0.380 -1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -13.514 -0.508 -2.972 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.163 -2.140 -2.439 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.187 -2.968 -3.589 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.581 -1.337 -4.093 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.105 -1.533 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.831 -3.784 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.298 -4.561 -6.693 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -12.423 -2.545 -7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.375 -3.862 -7.730 1.00 0.00 H new ATOM 141 N ALA A 9 -13.489 1.316 -0.356 1.00 0.00 N ATOM 142 CA ALA A 9 -12.625 2.469 -0.579 1.00 0.00 C ATOM 143 C ALA A 9 -11.436 2.466 0.375 1.00 0.00 C ATOM 144 O ALA A 9 -10.302 2.743 -0.024 1.00 0.00 O ATOM 145 CB ALA A 9 -13.416 3.757 -0.428 1.00 0.00 C ATOM 0 H ALA A 9 -14.462 1.550 -0.160 1.00 0.00 H new ATOM 0 HA ALA A 9 -12.239 2.405 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.758 4.610 -0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -14.227 3.774 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -13.831 3.813 0.578 1.00 0.00 H new ATOM 151 N GLN A 10 -11.693 2.140 1.634 1.00 0.00 N ATOM 152 CA GLN A 10 -10.643 2.128 2.639 1.00 0.00 C ATOM 153 C GLN A 10 -9.706 0.940 2.460 1.00 0.00 C ATOM 154 O GLN A 10 -8.515 1.041 2.741 1.00 0.00 O ATOM 155 CB GLN A 10 -11.240 2.131 4.046 1.00 0.00 C ATOM 156 CG GLN A 10 -11.977 3.418 4.377 1.00 0.00 C ATOM 157 CD GLN A 10 -11.110 4.646 4.176 1.00 0.00 C ATOM 158 OE1 GLN A 10 -11.082 5.234 3.093 1.00 0.00 O ATOM 159 NE2 GLN A 10 -10.393 5.041 5.214 1.00 0.00 N ATOM 0 H GLN A 10 -12.616 1.881 1.982 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.055 3.036 2.507 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -11.927 1.290 4.145 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -10.442 1.978 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.865 3.497 3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.319 3.383 5.411 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -10.444 4.527 6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.789 5.859 5.135 1.00 0.00 H new ATOM 168 N ARG A 11 -10.227 -0.182 1.971 1.00 0.00 N ATOM 169 CA ARG A 11 -9.381 -1.349 1.752 1.00 0.00 C ATOM 170 C ARG A 11 -8.479 -1.111 0.542 1.00 0.00 C ATOM 171 O ARG A 11 -7.358 -1.607 0.490 1.00 0.00 O ATOM 172 CB ARG A 11 -10.208 -2.635 1.581 1.00 0.00 C ATOM 173 CG ARG A 11 -10.800 -2.830 0.197 1.00 0.00 C ATOM 174 CD ARG A 11 -11.633 -4.099 0.115 1.00 0.00 C ATOM 175 NE ARG A 11 -12.782 -4.062 1.021 1.00 0.00 N ATOM 176 CZ ARG A 11 -14.009 -4.468 0.692 1.00 0.00 C ATOM 177 NH1 ARG A 11 -14.256 -4.940 -0.526 1.00 0.00 N ATOM 178 NH2 ARG A 11 -14.987 -4.401 1.586 1.00 0.00 N ATOM 0 H ARG A 11 -11.209 -0.307 1.724 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.761 -1.490 2.637 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.575 -3.491 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.018 -2.629 2.310 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.420 -1.971 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.997 -2.873 -0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.983 -4.237 -0.908 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.008 -4.959 0.357 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.635 -3.703 1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.505 -4.993 -1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.196 -5.249 -0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.799 -4.040 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.927 -4.711 1.338 1.00 0.00 H new ATOM 192 N ILE A 12 -8.969 -0.324 -0.415 1.00 0.00 N ATOM 193 CA ILE A 12 -8.162 0.065 -1.566 1.00 0.00 C ATOM 194 C ILE A 12 -7.019 0.962 -1.108 1.00 0.00 C ATOM 195 O ILE A 12 -5.894 0.855 -1.591 1.00 0.00 O ATOM 196 CB ILE A 12 -9.001 0.803 -2.637 1.00 0.00 C ATOM 197 CG1 ILE A 12 -10.151 -0.081 -3.128 1.00 0.00 C ATOM 198 CG2 ILE A 12 -8.126 1.232 -3.809 1.00 0.00 C ATOM 199 CD1 ILE A 12 -9.706 -1.391 -3.741 1.00 0.00 C ATOM 0 H ILE A 12 -9.916 0.054 -0.415 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.769 -0.845 -2.019 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.423 1.697 -2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -10.816 -0.292 -2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.732 0.474 -3.865 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -8.737 1.749 -4.549 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -7.344 1.902 -3.453 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.671 0.352 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -10.580 -1.957 -4.063 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -9.066 -1.192 -4.600 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.151 -1.969 -3.002 1.00 0.00 H new ATOM 211 N LEU A 13 -7.322 1.834 -0.152 1.00 0.00 N ATOM 212 CA LEU A 13 -6.319 2.690 0.458 1.00 0.00 C ATOM 213 C LEU A 13 -5.235 1.848 1.122 1.00 0.00 C ATOM 214 O LEU A 13 -4.049 2.168 1.037 1.00 0.00 O ATOM 215 CB LEU A 13 -6.976 3.622 1.483 1.00 0.00 C ATOM 216 CG LEU A 13 -6.020 4.516 2.278 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.304 5.497 1.363 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.779 5.260 3.365 1.00 0.00 C ATOM 0 H LEU A 13 -8.264 1.965 0.218 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.855 3.297 -0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.690 4.259 0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.545 3.014 2.187 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.268 3.881 2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.631 6.120 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.729 4.947 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.037 6.129 0.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.089 5.892 3.923 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.552 5.880 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.242 4.542 4.042 1.00 0.00 H new ATOM 230 N ILE A 14 -5.650 0.769 1.776 1.00 0.00 N ATOM 231 CA ILE A 14 -4.708 -0.172 2.368 1.00 0.00 C ATOM 232 C ILE A 14 -3.806 -0.754 1.287 1.00 0.00 C ATOM 233 O ILE A 14 -2.584 -0.754 1.417 1.00 0.00 O ATOM 234 CB ILE A 14 -5.428 -1.327 3.099 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.371 -0.780 4.172 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.412 -2.278 3.719 1.00 0.00 C ATOM 237 CD1 ILE A 14 -7.185 -1.851 4.869 1.00 0.00 C ATOM 0 H ILE A 14 -6.631 0.525 1.909 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.116 0.378 3.099 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.021 -1.879 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.786 -0.239 4.916 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.050 -0.060 3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.935 -3.086 4.230 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.778 -2.694 2.936 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.795 -1.735 4.435 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.830 -1.389 5.616 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.797 -2.377 4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.514 -2.558 5.356 1.00 0.00 H new ATOM 249 N PHE A 15 -4.426 -1.223 0.210 1.00 0.00 N ATOM 250 CA PHE A 15 -3.696 -1.829 -0.897 1.00 0.00 C ATOM 251 C PHE A 15 -2.730 -0.830 -1.523 1.00 0.00 C ATOM 252 O PHE A 15 -1.568 -1.153 -1.776 1.00 0.00 O ATOM 253 CB PHE A 15 -4.663 -2.343 -1.970 1.00 0.00 C ATOM 254 CG PHE A 15 -5.677 -3.338 -1.470 1.00 0.00 C ATOM 255 CD1 PHE A 15 -5.441 -4.083 -0.324 1.00 0.00 C ATOM 256 CD2 PHE A 15 -6.874 -3.519 -2.146 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.377 -4.985 0.135 1.00 0.00 C ATOM 258 CE2 PHE A 15 -7.814 -4.422 -1.688 1.00 0.00 C ATOM 259 CZ PHE A 15 -7.565 -5.156 -0.546 1.00 0.00 C ATOM 0 H PHE A 15 -5.437 -1.195 0.080 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.128 -2.669 -0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.190 -1.493 -2.404 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.085 -2.803 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.514 -3.955 0.215 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -7.074 -2.948 -3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.180 -5.559 1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.743 -4.553 -2.223 1.00 0.00 H new ATOM 0 HZ PHE A 15 -8.298 -5.863 -0.186 1.00 0.00 H new ATOM 269 N LEU A 16 -3.214 0.383 -1.767 1.00 0.00 N ATOM 270 CA LEU A 16 -2.409 1.410 -2.410 1.00 0.00 C ATOM 271 C LEU A 16 -1.241 1.811 -1.508 1.00 0.00 C ATOM 272 O LEU A 16 -0.160 2.138 -1.996 1.00 0.00 O ATOM 273 CB LEU A 16 -3.297 2.608 -2.818 1.00 0.00 C ATOM 274 CG LEU A 16 -3.503 3.730 -1.794 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.290 4.645 -1.752 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.750 4.528 -2.144 1.00 0.00 C ATOM 0 H LEU A 16 -4.161 0.677 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.974 1.014 -3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.869 3.051 -3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.278 2.219 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.631 3.283 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.455 5.435 -1.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.409 4.068 -1.471 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.135 5.089 -2.735 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.890 5.324 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.636 4.964 -3.137 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.618 3.869 -2.134 1.00 0.00 H new ATOM 288 N LEU A 17 -1.459 1.764 -0.199 1.00 0.00 N ATOM 289 CA LEU A 17 -0.410 2.058 0.765 1.00 0.00 C ATOM 290 C LEU A 17 0.625 0.939 0.787 1.00 0.00 C ATOM 291 O LEU A 17 1.821 1.184 0.617 1.00 0.00 O ATOM 292 CB LEU A 17 -1.019 2.246 2.154 1.00 0.00 C ATOM 293 CG LEU A 17 -0.019 2.499 3.280 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.792 3.754 3.005 1.00 0.00 C ATOM 295 CD2 LEU A 17 -0.744 2.608 4.610 1.00 0.00 C ATOM 0 H LEU A 17 -2.358 1.524 0.219 1.00 0.00 H new ATOM 0 HA LEU A 17 0.090 2.980 0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.716 3.083 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.600 1.357 2.400 1.00 0.00 H new ATOM 0 HG LEU A 17 0.670 1.656 3.329 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.498 3.916 3.819 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.338 3.637 2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.122 4.611 2.930 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.021 2.788 5.405 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.454 3.434 4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.279 1.680 4.810 1.00 0.00 H new ATOM 307 N GLU A 18 0.148 -0.286 0.988 1.00 0.00 N ATOM 308 CA GLU A 18 1.005 -1.471 0.999 1.00 0.00 C ATOM 309 C GLU A 18 1.878 -1.529 -0.248 1.00 0.00 C ATOM 310 O GLU A 18 3.058 -1.871 -0.175 1.00 0.00 O ATOM 311 CB GLU A 18 0.154 -2.738 1.087 1.00 0.00 C ATOM 312 CG GLU A 18 -0.507 -2.943 2.439 1.00 0.00 C ATOM 313 CD GLU A 18 0.498 -3.232 3.531 1.00 0.00 C ATOM 314 OE1 GLU A 18 1.022 -4.366 3.578 1.00 0.00 O ATOM 315 OE2 GLU A 18 0.775 -2.327 4.341 1.00 0.00 O ATOM 0 H GLU A 18 -0.839 -0.487 1.147 1.00 0.00 H new ATOM 0 HA GLU A 18 1.653 -1.407 1.873 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.618 -2.699 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.781 -3.601 0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.078 -2.052 2.700 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.216 -3.768 2.373 1.00 0.00 H new ATOM 322 N PHE A 19 1.286 -1.175 -1.383 1.00 0.00 N ATOM 323 CA PHE A 19 1.988 -1.180 -2.657 1.00 0.00 C ATOM 324 C PHE A 19 3.246 -0.319 -2.585 1.00 0.00 C ATOM 325 O PHE A 19 4.324 -0.750 -2.993 1.00 0.00 O ATOM 326 CB PHE A 19 1.066 -0.667 -3.768 1.00 0.00 C ATOM 327 CG PHE A 19 1.646 -0.796 -5.150 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.484 0.184 -5.661 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.349 -1.895 -5.938 1.00 0.00 C ATOM 330 CE1 PHE A 19 3.017 0.067 -6.928 1.00 0.00 C ATOM 331 CE2 PHE A 19 1.880 -2.018 -7.208 1.00 0.00 C ATOM 332 CZ PHE A 19 2.714 -1.035 -7.703 1.00 0.00 C ATOM 0 H PHE A 19 0.312 -0.879 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 19 2.283 -2.205 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.125 -1.215 -3.727 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.833 0.381 -3.579 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.722 1.049 -5.060 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.695 -2.665 -5.556 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.670 0.836 -7.313 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.643 -2.881 -7.812 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.129 -1.128 -8.696 1.00 0.00 H new ATOM 342 N LEU A 20 3.109 0.888 -2.047 1.00 0.00 N ATOM 343 CA LEU A 20 4.231 1.814 -1.965 1.00 0.00 C ATOM 344 C LEU A 20 5.231 1.386 -0.902 1.00 0.00 C ATOM 345 O LEU A 20 6.434 1.521 -1.097 1.00 0.00 O ATOM 346 CB LEU A 20 3.761 3.246 -1.693 1.00 0.00 C ATOM 347 CG LEU A 20 3.415 4.077 -2.936 1.00 0.00 C ATOM 348 CD1 LEU A 20 4.585 4.117 -3.908 1.00 0.00 C ATOM 349 CD2 LEU A 20 2.178 3.531 -3.620 1.00 0.00 C ATOM 0 H LEU A 20 2.235 1.247 -1.663 1.00 0.00 H new ATOM 0 HA LEU A 20 4.727 1.793 -2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.882 3.205 -1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.541 3.766 -1.136 1.00 0.00 H new ATOM 0 HG LEU A 20 3.208 5.096 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.313 4.712 -4.780 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.450 4.565 -3.418 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.831 3.103 -4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.951 4.135 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.356 2.500 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.336 3.565 -2.929 1.00 0.00 H new ATOM 361 N LEU A 21 4.741 0.865 0.214 1.00 0.00 N ATOM 362 CA LEU A 21 5.620 0.397 1.281 1.00 0.00 C ATOM 363 C LEU A 21 6.491 -0.742 0.775 1.00 0.00 C ATOM 364 O LEU A 21 7.694 -0.792 1.035 1.00 0.00 O ATOM 365 CB LEU A 21 4.799 -0.068 2.483 1.00 0.00 C ATOM 366 CG LEU A 21 3.801 0.958 3.009 1.00 0.00 C ATOM 367 CD1 LEU A 21 2.999 0.383 4.162 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.514 2.233 3.436 1.00 0.00 C ATOM 0 H LEU A 21 3.745 0.755 0.406 1.00 0.00 H new ATOM 0 HA LEU A 21 6.259 1.223 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.258 -0.973 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.481 -0.337 3.289 1.00 0.00 H new ATOM 0 HG LEU A 21 3.111 1.206 2.202 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.293 1.131 4.523 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.453 -0.497 3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.674 0.102 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.783 2.951 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.230 2.003 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.040 2.659 2.582 1.00 0.00 H new ATOM 380 N ASP A 22 5.869 -1.647 0.038 1.00 0.00 N ATOM 381 CA ASP A 22 6.576 -2.763 -0.582 1.00 0.00 C ATOM 382 C ASP A 22 7.499 -2.265 -1.694 1.00 0.00 C ATOM 383 O ASP A 22 8.599 -2.784 -1.890 1.00 0.00 O ATOM 384 CB ASP A 22 5.571 -3.770 -1.142 1.00 0.00 C ATOM 385 CG ASP A 22 6.232 -4.905 -1.898 1.00 0.00 C ATOM 386 OD1 ASP A 22 6.598 -5.918 -1.264 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.387 -4.788 -3.130 1.00 0.00 O ATOM 0 H ASP A 22 4.866 -1.633 -0.149 1.00 0.00 H new ATOM 0 HA ASP A 22 7.186 -3.253 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.981 -4.181 -0.323 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.878 -3.253 -1.806 1.00 0.00 H new ATOM 392 N PHE A 23 7.043 -1.249 -2.410 1.00 0.00 N ATOM 393 CA PHE A 23 7.807 -0.663 -3.508 1.00 0.00 C ATOM 394 C PHE A 23 9.052 0.057 -2.984 1.00 0.00 C ATOM 395 O PHE A 23 10.120 0.000 -3.592 1.00 0.00 O ATOM 396 CB PHE A 23 6.919 0.317 -4.285 1.00 0.00 C ATOM 397 CG PHE A 23 7.522 0.832 -5.565 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.334 0.149 -6.756 1.00 0.00 C ATOM 399 CD2 PHE A 23 8.263 2.004 -5.579 1.00 0.00 C ATOM 400 CE1 PHE A 23 7.876 0.622 -7.935 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.807 2.482 -6.755 1.00 0.00 C ATOM 402 CZ PHE A 23 8.614 1.791 -7.935 1.00 0.00 C ATOM 0 H PHE A 23 6.138 -0.807 -2.250 1.00 0.00 H new ATOM 0 HA PHE A 23 8.133 -1.463 -4.172 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.974 -0.175 -4.516 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.687 1.165 -3.641 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.757 -0.764 -6.762 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.417 2.549 -4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.723 0.079 -8.856 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.383 3.396 -6.752 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.039 2.163 -8.856 1.00 0.00 H new ATOM 412 N CYS A 24 8.911 0.720 -1.844 1.00 0.00 N ATOM 413 CA CYS A 24 9.993 1.512 -1.270 1.00 0.00 C ATOM 414 C CYS A 24 10.842 0.680 -0.312 1.00 0.00 C ATOM 415 O CYS A 24 11.233 1.144 0.759 1.00 0.00 O ATOM 416 CB CYS A 24 9.419 2.716 -0.531 1.00 0.00 C ATOM 417 SG CYS A 24 8.325 3.746 -1.538 1.00 0.00 S ATOM 0 H CYS A 24 8.052 0.725 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 24 10.631 1.851 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.868 2.365 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.242 3.329 -0.163 1.00 0.00 H new ATOM 0 HG CYS A 24 7.179 3.149 -1.683 1.00 0.00 H new ATOM 423 N THR A 25 11.110 -0.551 -0.696 1.00 0.00 N ATOM 424 CA THR A 25 11.965 -1.423 0.092 1.00 0.00 C ATOM 425 C THR A 25 13.430 -1.199 -0.262 1.00 0.00 C ATOM 426 O THR A 25 14.293 -1.147 0.614 1.00 0.00 O ATOM 427 CB THR A 25 11.591 -2.901 -0.116 1.00 0.00 C ATOM 428 OG1 THR A 25 11.207 -3.115 -1.480 1.00 0.00 O ATOM 429 CG2 THR A 25 10.454 -3.309 0.810 1.00 0.00 C ATOM 0 H THR A 25 10.748 -0.974 -1.551 1.00 0.00 H new ATOM 0 HA THR A 25 11.815 -1.176 1.143 1.00 0.00 H new ATOM 0 HB THR A 25 12.461 -3.514 0.119 1.00 0.00 H new ATOM 0 HG1 THR A 25 10.236 -3.235 -1.531 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.208 -4.358 0.644 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.760 -3.168 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.578 -2.694 0.604 1.00 0.00 H new ATOM 437 N GLY A 26 13.698 -1.044 -1.548 1.00 0.00 N ATOM 438 CA GLY A 26 15.043 -0.772 -1.997 1.00 0.00 C ATOM 439 C GLY A 26 15.134 0.544 -2.733 1.00 0.00 C ATOM 440 O GLY A 26 14.128 1.045 -3.241 1.00 0.00 O ATOM 0 H GLY A 26 13.003 -1.102 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 26 15.716 -0.756 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 26 15.378 -1.578 -2.650 1.00 0.00 H new ATOM 444 N GLU A 27 16.332 1.107 -2.790 1.00 0.00 N ATOM 445 CA GLU A 27 16.559 2.359 -3.505 1.00 0.00 C ATOM 446 C GLU A 27 16.362 2.164 -5.003 1.00 0.00 C ATOM 447 O GLU A 27 15.951 3.082 -5.715 1.00 0.00 O ATOM 448 CB GLU A 27 17.969 2.882 -3.220 1.00 0.00 C ATOM 449 CG GLU A 27 19.064 1.862 -3.481 1.00 0.00 C ATOM 450 CD GLU A 27 20.439 2.384 -3.136 1.00 0.00 C ATOM 451 OE1 GLU A 27 20.685 2.670 -1.946 1.00 0.00 O ATOM 452 OE2 GLU A 27 21.277 2.513 -4.054 1.00 0.00 O ATOM 0 H GLU A 27 17.165 0.717 -2.349 1.00 0.00 H new ATOM 0 HA GLU A 27 15.834 3.093 -3.155 1.00 0.00 H new ATOM 0 HB2 GLU A 27 18.151 3.763 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 27 18.024 3.203 -2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 27 18.864 0.963 -2.898 1.00 0.00 H new ATOM 0 HG3 GLU A 27 19.043 1.572 -4.532 1.00 0.00 H new ATOM 459 N ASP A 28 16.654 0.960 -5.473 1.00 0.00 N ATOM 460 CA ASP A 28 16.476 0.622 -6.875 1.00 0.00 C ATOM 461 C ASP A 28 15.935 -0.794 -7.003 1.00 0.00 C ATOM 462 O ASP A 28 16.603 -1.695 -7.512 1.00 0.00 O ATOM 463 CB ASP A 28 17.792 0.766 -7.643 1.00 0.00 C ATOM 464 CG ASP A 28 17.646 0.462 -9.124 1.00 0.00 C ATOM 465 OD1 ASP A 28 16.723 1.010 -9.767 1.00 0.00 O ATOM 466 OD2 ASP A 28 18.451 -0.333 -9.655 1.00 0.00 O ATOM 0 H ASP A 28 17.017 0.198 -4.900 1.00 0.00 H new ATOM 0 HA ASP A 28 15.756 1.316 -7.310 1.00 0.00 H new ATOM 0 HB2 ASP A 28 18.169 1.781 -7.521 1.00 0.00 H new ATOM 0 HB3 ASP A 28 18.535 0.096 -7.211 1.00 0.00 H new ATOM 471 N SER A 29 14.735 -0.994 -6.488 1.00 0.00 N ATOM 472 CA SER A 29 14.039 -2.258 -6.645 1.00 0.00 C ATOM 473 C SER A 29 13.600 -2.425 -8.097 1.00 0.00 C ATOM 474 O SER A 29 13.456 -1.440 -8.821 1.00 0.00 O ATOM 475 CB SER A 29 12.826 -2.303 -5.714 1.00 0.00 C ATOM 476 OG SER A 29 13.201 -2.002 -4.379 1.00 0.00 O ATOM 0 H SER A 29 14.220 -0.293 -5.955 1.00 0.00 H new ATOM 0 HA SER A 29 14.710 -3.076 -6.383 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.075 -1.590 -6.054 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.369 -3.292 -5.753 1.00 0.00 H new ATOM 0 HG SER A 29 12.604 -2.470 -3.758 1.00 0.00 H new ATOM 482 N VAL A 30 13.402 -3.661 -8.529 1.00 0.00 N ATOM 483 CA VAL A 30 12.994 -3.926 -9.902 1.00 0.00 C ATOM 484 C VAL A 30 11.586 -4.510 -9.923 1.00 0.00 C ATOM 485 O VAL A 30 11.360 -5.628 -10.392 1.00 0.00 O ATOM 486 CB VAL A 30 13.970 -4.888 -10.619 1.00 0.00 C ATOM 487 CG1 VAL A 30 13.735 -4.870 -12.124 1.00 0.00 C ATOM 488 CG2 VAL A 30 15.414 -4.532 -10.299 1.00 0.00 C ATOM 0 H VAL A 30 13.516 -4.494 -7.952 1.00 0.00 H new ATOM 0 HA VAL A 30 13.008 -2.977 -10.438 1.00 0.00 H new ATOM 0 HB VAL A 30 13.779 -5.897 -10.254 1.00 0.00 H new ATOM 0 HG11 VAL A 30 14.432 -5.553 -12.609 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.713 -5.183 -12.336 1.00 0.00 H new ATOM 0 HG13 VAL A 30 13.892 -3.861 -12.505 1.00 0.00 H new ATOM 0 HG21 VAL A 30 16.082 -5.222 -10.814 1.00 0.00 H new ATOM 0 HG22 VAL A 30 15.619 -3.514 -10.629 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.577 -4.605 -9.224 1.00 0.00 H new ATOM 498 N ASP A 31 10.646 -3.752 -9.384 1.00 0.00 N ATOM 499 CA ASP A 31 9.255 -4.172 -9.336 1.00 0.00 C ATOM 500 C ASP A 31 8.495 -3.575 -10.512 1.00 0.00 C ATOM 501 O ASP A 31 7.970 -2.469 -10.423 1.00 0.00 O ATOM 502 CB ASP A 31 8.611 -3.735 -8.016 1.00 0.00 C ATOM 503 CG ASP A 31 7.220 -4.306 -7.828 1.00 0.00 C ATOM 504 OD1 ASP A 31 6.238 -3.664 -8.253 1.00 0.00 O ATOM 505 OD2 ASP A 31 7.101 -5.408 -7.253 1.00 0.00 O ATOM 0 H ASP A 31 10.822 -2.836 -8.971 1.00 0.00 H new ATOM 0 HA ASP A 31 9.213 -5.259 -9.399 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.244 -4.049 -7.186 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.560 -2.647 -7.984 1.00 0.00 H new ATOM 510 N GLY A 32 8.456 -4.301 -11.618 1.00 0.00 N ATOM 511 CA GLY A 32 7.806 -3.795 -12.811 1.00 0.00 C ATOM 512 C GLY A 32 6.403 -4.339 -12.980 1.00 0.00 C ATOM 513 O GLY A 32 6.120 -5.052 -13.942 1.00 0.00 O ATOM 0 H GLY A 32 8.862 -5.232 -11.712 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.768 -2.707 -12.766 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.402 -4.057 -13.685 1.00 0.00 H new ATOM 517 N LYS A 33 5.522 -4.014 -12.045 1.00 0.00 N ATOM 518 CA LYS A 33 4.148 -4.499 -12.089 1.00 0.00 C ATOM 519 C LYS A 33 3.222 -3.506 -12.788 1.00 0.00 C ATOM 520 O LYS A 33 2.108 -3.854 -13.179 1.00 0.00 O ATOM 521 CB LYS A 33 3.634 -4.777 -10.674 1.00 0.00 C ATOM 522 CG LYS A 33 4.011 -6.145 -10.119 1.00 0.00 C ATOM 523 CD LYS A 33 5.513 -6.361 -10.071 1.00 0.00 C ATOM 524 CE LYS A 33 5.870 -7.609 -9.282 1.00 0.00 C ATOM 525 NZ LYS A 33 5.520 -7.473 -7.843 1.00 0.00 N ATOM 0 H LYS A 33 5.733 -3.416 -11.246 1.00 0.00 H new ATOM 0 HA LYS A 33 4.147 -5.425 -12.663 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.020 -4.009 -10.004 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.548 -4.685 -10.672 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.600 -6.252 -9.115 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.555 -6.921 -10.734 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.902 -6.447 -11.086 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.992 -5.493 -9.618 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.347 -8.467 -9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.937 -7.807 -9.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.024 -8.197 -7.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.796 -6.528 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.495 -7.598 -7.722 1.00 0.00 H new ATOM 539 N LYS A 34 3.676 -2.272 -12.935 1.00 0.00 N ATOM 540 CA LYS A 34 2.869 -1.243 -13.559 1.00 0.00 C ATOM 541 C LYS A 34 3.353 -0.963 -14.976 1.00 0.00 C ATOM 542 O LYS A 34 4.548 -1.078 -15.267 1.00 0.00 O ATOM 543 CB LYS A 34 2.897 0.034 -12.716 1.00 0.00 C ATOM 544 CG LYS A 34 2.322 -0.156 -11.320 1.00 0.00 C ATOM 545 CD LYS A 34 2.317 1.138 -10.518 1.00 0.00 C ATOM 546 CE LYS A 34 1.367 2.166 -11.109 1.00 0.00 C ATOM 547 NZ LYS A 34 1.252 3.372 -10.248 1.00 0.00 N ATOM 0 H LYS A 34 4.598 -1.961 -12.630 1.00 0.00 H new ATOM 0 HA LYS A 34 1.840 -1.598 -13.618 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.926 0.385 -12.633 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.335 0.813 -13.230 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.304 -0.537 -11.397 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.905 -0.908 -10.788 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.028 0.926 -9.489 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.325 1.550 -10.488 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.718 2.458 -12.099 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.382 1.718 -11.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.595 4.049 -10.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.893 3.097 -9.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.187 3.815 -10.144 1.00 0.00 H new ATOM 561 N ARG A 35 2.410 -0.615 -15.852 1.00 0.00 N ATOM 562 CA ARG A 35 2.703 -0.319 -17.253 1.00 0.00 C ATOM 563 C ARG A 35 3.361 -1.523 -17.931 1.00 0.00 C ATOM 564 O ARG A 35 4.566 -1.537 -18.177 1.00 0.00 O ATOM 565 CB ARG A 35 3.592 0.929 -17.369 1.00 0.00 C ATOM 566 CG ARG A 35 3.833 1.394 -18.801 1.00 0.00 C ATOM 567 CD ARG A 35 2.528 1.703 -19.519 1.00 0.00 C ATOM 568 NE ARG A 35 1.744 2.724 -18.827 1.00 0.00 N ATOM 569 CZ ARG A 35 0.411 2.754 -18.806 1.00 0.00 C ATOM 570 NH1 ARG A 35 -0.291 1.816 -19.431 1.00 0.00 N ATOM 571 NH2 ARG A 35 -0.221 3.725 -18.158 1.00 0.00 N ATOM 0 H ARG A 35 1.423 -0.531 -15.610 1.00 0.00 H new ATOM 0 HA ARG A 35 1.763 -0.113 -17.765 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.132 1.742 -16.807 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.554 0.721 -16.900 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.464 2.283 -18.794 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.375 0.623 -19.348 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.744 2.039 -20.533 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.938 0.791 -19.605 1.00 0.00 H new ATOM 0 HE ARG A 35 2.247 3.459 -18.330 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.189 1.067 -19.931 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.310 1.844 -19.412 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.313 4.448 -17.676 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.241 3.748 -18.142 1.00 0.00 H new ATOM 585 N GLN A 36 2.559 -2.538 -18.217 1.00 0.00 N ATOM 586 CA GLN A 36 3.053 -3.747 -18.856 1.00 0.00 C ATOM 587 C GLN A 36 2.722 -3.731 -20.348 1.00 0.00 C ATOM 588 O GLN A 36 3.661 -3.817 -21.164 1.00 0.00 O ATOM 589 CB GLN A 36 2.499 -5.015 -18.168 1.00 0.00 C ATOM 590 CG GLN A 36 1.001 -5.273 -18.341 1.00 0.00 C ATOM 591 CD GLN A 36 0.117 -4.213 -17.711 1.00 0.00 C ATOM 592 OE1 GLN A 36 -0.263 -3.219 -18.499 1.00 0.00 O flip ATOM 593 NE2 GLN A 36 -0.231 -4.292 -16.533 1.00 0.00 N flip ATOM 594 OXT GLN A 36 1.531 -3.576 -20.699 1.00 0.00 O ATOM 0 H GLN A 36 1.559 -2.547 -18.015 1.00 0.00 H new ATOM 0 HA GLN A 36 4.137 -3.772 -18.748 1.00 0.00 H new ATOM 0 HB2 GLN A 36 3.043 -5.879 -18.551 1.00 0.00 H new ATOM 0 HB3 GLN A 36 2.715 -4.949 -17.102 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.774 -5.336 -19.405 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.757 -6.242 -17.905 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.084 -5.075 -15.960 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.834 -3.575 -16.130 1.00 0.00 H new TER 603 GLN A 36