USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 258 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+ 139:sc= 0.00751 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.387 X(o=-0.39,f=0.0029) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 82:sc= 0.343 USER MOD Single : A 19 SER OG : rot 107:sc= 1.1 USER MOD Single : A 20 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.55) USER MOD Single : A 22 SER OG : rot 170:sc= -0.121 USER MOD Single : A 23 SER OG : rot -60:sc= 1.22 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.642 12.231 -0.626 1.00 0.00 N1+ ATOM 2 CA MET A 1 16.349 10.862 -0.150 1.00 0.00 C ATOM 3 C MET A 1 14.969 10.420 -0.626 1.00 0.00 C ATOM 4 O MET A 1 14.015 11.191 -0.515 1.00 0.00 O ATOM 5 CB MET A 1 16.524 10.781 1.379 1.00 0.00 C ATOM 6 CG MET A 1 15.875 9.575 2.072 1.00 0.00 C ATOM 7 SD MET A 1 16.517 7.947 1.598 1.00 0.00 S ATOM 8 CE MET A 1 18.103 7.955 2.473 1.00 0.00 C ATOM 0 H1 MET A 1 17.108 12.770 0.132 1.00 0.00 H new ATOM 0 H2 MET A 1 17.270 12.184 -1.454 1.00 0.00 H new ATOM 0 H3 MET A 1 15.754 12.704 -0.891 1.00 0.00 H new ATOM 0 HA MET A 1 17.063 10.160 -0.581 1.00 0.00 H new ATOM 0 HB2 MET A 1 17.591 10.771 1.602 1.00 0.00 H new ATOM 0 HB3 MET A 1 16.115 11.690 1.819 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.995 9.692 3.149 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.805 9.596 1.867 1.00 0.00 H new ATOM 0 HE1 MET A 1 18.627 7.018 2.285 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.710 8.788 2.118 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.928 8.064 3.543 1.00 0.00 H new ATOM 20 N ARG A 2 14.830 9.179 -1.116 1.00 0.00 N ATOM 21 CA ARG A 2 13.517 8.556 -1.386 1.00 0.00 C ATOM 22 C ARG A 2 12.671 8.454 -0.118 1.00 0.00 C ATOM 23 O ARG A 2 13.145 7.924 0.885 1.00 0.00 O ATOM 24 CB ARG A 2 13.700 7.140 -1.955 1.00 0.00 C ATOM 25 CG ARG A 2 14.152 7.101 -3.418 1.00 0.00 C ATOM 26 CD ARG A 2 14.388 5.641 -3.819 1.00 0.00 C ATOM 27 NE ARG A 2 14.668 5.500 -5.253 1.00 0.00 N ATOM 28 CZ ARG A 2 14.390 4.456 -6.011 1.00 0.00 C ATOM 29 NH1 ARG A 2 13.871 3.361 -5.532 1.00 0.00 N ATOM 30 NH2 ARG A 2 14.650 4.485 -7.286 1.00 0.00 N ATOM 0 H ARG A 2 15.622 8.576 -1.338 1.00 0.00 H new ATOM 0 HA ARG A 2 13.007 9.193 -2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.432 6.609 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.758 6.600 -1.864 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.395 7.552 -4.060 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.066 7.681 -3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.223 5.239 -3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.510 5.048 -3.562 1.00 0.00 H new ATOM 0 HE ARG A 2 15.124 6.290 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.664 3.288 -4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.671 2.577 -6.153 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.070 5.316 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.434 3.676 -7.869 1.00 0.00 H new ATOM 44 N LYS A 3 11.400 8.861 -0.160 1.00 0.00 N ATOM 45 CA LYS A 3 10.475 8.727 0.986 1.00 0.00 C ATOM 46 C LYS A 3 10.029 7.300 1.315 1.00 0.00 C ATOM 47 O LYS A 3 9.426 7.066 2.363 1.00 0.00 O ATOM 48 CB LYS A 3 9.262 9.656 0.812 1.00 0.00 C ATOM 49 CG LYS A 3 9.664 11.129 0.985 1.00 0.00 C ATOM 50 CD LYS A 3 8.450 12.024 1.262 1.00 0.00 C ATOM 51 CE LYS A 3 7.595 12.251 0.015 1.00 0.00 C ATOM 52 NZ LYS A 3 6.477 13.179 0.299 1.00 0.00 N1+ ATOM 0 H LYS A 3 10.977 9.292 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 3 11.061 9.033 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.826 9.508 -0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.494 9.397 1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.375 11.217 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.172 11.475 0.085 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.838 11.570 2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.791 12.986 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.214 12.656 -0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.201 11.298 -0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.912 13.316 -0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.875 12.779 1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.857 14.095 0.613 1.00 0.00 H new ATOM 66 N HIS A 4 10.309 6.358 0.423 1.00 0.00 N ATOM 67 CA HIS A 4 9.810 4.977 0.447 1.00 0.00 C ATOM 68 C HIS A 4 10.966 3.967 0.399 1.00 0.00 C ATOM 69 O HIS A 4 12.088 4.316 0.026 1.00 0.00 O ATOM 70 CB HIS A 4 8.808 4.794 -0.704 1.00 0.00 C ATOM 71 CG HIS A 4 7.753 5.879 -0.778 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.436 6.621 -1.922 1.00 0.00 N ATOM 73 CD2 HIS A 4 7.086 6.425 0.283 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.568 7.570 -1.525 1.00 0.00 C ATOM 75 NE2 HIS A 4 6.341 7.469 -0.206 1.00 0.00 N ATOM 0 H HIS A 4 10.917 6.538 -0.376 1.00 0.00 H new ATOM 0 HA HIS A 4 9.291 4.784 1.386 1.00 0.00 H new ATOM 0 HB2 HIS A 4 9.354 4.767 -1.647 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.315 3.828 -0.593 1.00 0.00 H new ATOM 0 HD2 HIS A 4 7.136 6.097 1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.119 8.307 -2.174 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.720 8.066 0.340 1.00 0.00 H new ATOM 83 N LEU A 5 10.701 2.732 0.838 1.00 0.00 N ATOM 84 CA LEU A 5 11.699 1.662 0.997 1.00 0.00 C ATOM 85 C LEU A 5 11.031 0.265 0.992 1.00 0.00 C ATOM 86 O LEU A 5 10.056 0.048 0.274 1.00 0.00 O ATOM 87 CB LEU A 5 12.594 1.949 2.232 1.00 0.00 C ATOM 88 CG LEU A 5 11.908 1.953 3.616 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.879 1.460 4.688 1.00 0.00 C ATOM 90 CD2 LEU A 5 11.444 3.351 4.030 1.00 0.00 C ATOM 0 H LEU A 5 9.760 2.438 1.101 1.00 0.00 H new ATOM 0 HA LEU A 5 12.368 1.650 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.390 1.205 2.252 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.068 2.920 2.087 1.00 0.00 H new ATOM 0 HG LEU A 5 11.042 1.297 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.384 1.468 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 5 13.198 0.445 4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.749 2.115 4.720 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.968 3.301 5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.303 4.020 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.730 3.729 3.298 1.00 0.00 H new ATOM 102 N GLY A 6 11.525 -0.684 1.790 1.00 0.00 N ATOM 103 CA GLY A 6 11.117 -2.091 1.807 1.00 0.00 C ATOM 104 C GLY A 6 11.169 -2.614 3.234 1.00 0.00 C ATOM 105 O GLY A 6 12.055 -3.385 3.591 1.00 0.00 O ATOM 0 H GLY A 6 12.255 -0.483 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.108 -2.194 1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.775 -2.680 1.168 1.00 0.00 H new ATOM 109 N GLY A 7 10.267 -2.099 4.067 1.00 0.00 N ATOM 110 CA GLY A 7 10.299 -2.233 5.522 1.00 0.00 C ATOM 111 C GLY A 7 8.984 -1.755 6.142 1.00 0.00 C ATOM 112 O GLY A 7 7.944 -1.809 5.484 1.00 0.00 O ATOM 0 H GLY A 7 9.467 -1.559 3.737 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.476 -3.274 5.792 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.129 -1.653 5.927 1.00 0.00 H new ATOM 116 N CYS A 8 9.020 -1.176 7.348 1.00 0.00 N ATOM 117 CA CYS A 8 7.844 -0.565 7.992 1.00 0.00 C ATOM 118 C CYS A 8 7.157 0.560 7.204 1.00 0.00 C ATOM 119 O CYS A 8 6.050 0.963 7.560 1.00 0.00 O ATOM 120 CB CYS A 8 8.218 -0.016 9.367 1.00 0.00 C ATOM 121 SG CYS A 8 8.410 -1.371 10.560 1.00 0.00 S ATOM 0 H CYS A 8 9.869 -1.116 7.910 1.00 0.00 H new ATOM 0 HA CYS A 8 7.125 -1.382 8.052 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.146 0.551 9.299 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.448 0.674 9.712 1.00 0.00 H new ATOM 0 HG CYS A 8 8.730 -0.884 11.722 1.00 0.00 H new ATOM 127 N TRP A 9 7.756 1.058 6.121 1.00 0.00 N ATOM 128 CA TRP A 9 7.035 1.870 5.147 1.00 0.00 C ATOM 129 C TRP A 9 5.795 1.156 4.575 1.00 0.00 C ATOM 130 O TRP A 9 4.715 1.737 4.472 1.00 0.00 O ATOM 131 CB TRP A 9 8.013 2.350 4.058 1.00 0.00 C ATOM 132 CG TRP A 9 7.424 2.501 2.691 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.541 1.573 1.716 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.359 3.401 2.246 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.740 1.914 0.648 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.926 2.982 0.951 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.658 4.472 2.842 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.861 3.595 0.279 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.574 5.086 2.181 1.00 0.00 C ATOM 140 CH2 TRP A 9 4.174 4.648 0.906 1.00 0.00 C ATOM 0 H TRP A 9 8.741 0.911 5.899 1.00 0.00 H new ATOM 0 HA TRP A 9 6.633 2.747 5.655 1.00 0.00 H new ATOM 0 HB2 TRP A 9 8.429 3.310 4.364 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.843 1.646 4.002 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.168 0.695 1.766 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.749 1.436 -0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.956 4.826 3.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.572 3.263 -0.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.047 5.899 2.658 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.340 5.121 0.409 1.00 0.00 H new ATOM 151 N LEU A 10 5.910 -0.147 4.293 1.00 0.00 N ATOM 152 CA LEU A 10 4.796 -0.945 3.788 1.00 0.00 C ATOM 153 C LEU A 10 3.665 -1.125 4.809 1.00 0.00 C ATOM 154 O LEU A 10 2.577 -1.504 4.396 1.00 0.00 O ATOM 155 CB LEU A 10 5.301 -2.298 3.253 1.00 0.00 C ATOM 156 CG LEU A 10 6.171 -2.201 1.985 1.00 0.00 C ATOM 157 CD1 LEU A 10 6.590 -3.596 1.530 1.00 0.00 C ATOM 158 CD2 LEU A 10 5.439 -1.547 0.809 1.00 0.00 C ATOM 0 H LEU A 10 6.776 -0.673 4.409 1.00 0.00 H new ATOM 0 HA LEU A 10 4.356 -0.386 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.877 -2.792 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.441 -2.934 3.040 1.00 0.00 H new ATOM 0 HG LEU A 10 7.029 -1.586 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.204 -3.517 0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.163 -4.080 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.702 -4.189 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.102 -1.507 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.554 -2.133 0.560 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.139 -0.536 1.084 1.00 0.00 H new ATOM 170 N ALA A 11 3.831 -0.775 6.091 1.00 0.00 N ATOM 171 CA ALA A 11 2.722 -0.740 7.051 1.00 0.00 C ATOM 172 C ALA A 11 1.624 0.284 6.671 1.00 0.00 C ATOM 173 O ALA A 11 0.491 0.180 7.151 1.00 0.00 O ATOM 174 CB ALA A 11 3.290 -0.456 8.448 1.00 0.00 C ATOM 0 H ALA A 11 4.732 -0.510 6.489 1.00 0.00 H new ATOM 0 HA ALA A 11 2.229 -1.712 7.038 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.476 -0.427 9.173 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.992 -1.243 8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.806 0.504 8.443 1.00 0.00 H new ATOM 180 N ILE A 12 1.935 1.252 5.797 1.00 0.00 N ATOM 181 CA ILE A 12 0.981 2.213 5.214 1.00 0.00 C ATOM 182 C ILE A 12 0.228 1.603 4.014 1.00 0.00 C ATOM 183 O ILE A 12 -0.975 1.820 3.856 1.00 0.00 O ATOM 184 CB ILE A 12 1.722 3.530 4.858 1.00 0.00 C ATOM 185 CG1 ILE A 12 2.208 4.274 6.130 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.809 4.487 4.069 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.591 3.855 6.651 1.00 0.00 C ATOM 0 H ILE A 12 2.889 1.394 5.464 1.00 0.00 H new ATOM 0 HA ILE A 12 0.215 2.453 5.951 1.00 0.00 H new ATOM 0 HB ILE A 12 2.580 3.244 4.250 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.226 5.343 5.920 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.477 4.118 6.923 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.356 5.400 3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.491 4.006 3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.067 4.733 4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.835 4.434 7.541 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.580 2.794 6.900 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.341 4.039 5.881 1.00 0.00 H new ATOM 199 N VAL A 13 0.916 0.797 3.197 1.00 0.00 N ATOM 200 CA VAL A 13 0.351 0.067 2.042 1.00 0.00 C ATOM 201 C VAL A 13 -0.446 -1.183 2.439 1.00 0.00 C ATOM 202 O VAL A 13 -1.485 -1.479 1.855 1.00 0.00 O ATOM 203 CB VAL A 13 1.449 -0.283 1.011 1.00 0.00 C ATOM 204 CG1 VAL A 13 0.848 -0.722 -0.330 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.405 0.892 0.736 1.00 0.00 C ATOM 0 H VAL A 13 1.914 0.625 3.320 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.362 0.748 1.578 1.00 0.00 H new ATOM 0 HB VAL A 13 2.009 -1.102 1.461 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.651 -0.959 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.226 -1.604 -0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.240 0.085 -0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.154 0.588 0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.839 1.738 0.345 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.899 1.183 1.663 1.00 0.00 H new ATOM 215 N CYS A 14 -0.005 -1.893 3.478 1.00 0.00 N ATOM 216 CA CYS A 14 -0.605 -3.131 3.982 1.00 0.00 C ATOM 217 C CYS A 14 -2.103 -3.034 4.245 1.00 0.00 C ATOM 218 O CYS A 14 -2.880 -3.846 3.760 1.00 0.00 O ATOM 219 CB CYS A 14 0.122 -3.543 5.265 1.00 0.00 C ATOM 220 SG CYS A 14 1.639 -4.430 4.828 1.00 0.00 S ATOM 0 H CYS A 14 0.815 -1.610 4.015 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.489 -3.881 3.200 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.360 -2.662 5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.522 -4.177 5.875 1.00 0.00 H new ATOM 0 HG CYS A 14 2.579 -3.574 4.557 1.00 0.00 H new ATOM 226 N VAL A 15 -2.523 -2.012 4.978 1.00 0.00 N ATOM 227 CA VAL A 15 -3.928 -1.820 5.349 1.00 0.00 C ATOM 228 C VAL A 15 -4.824 -1.508 4.152 1.00 0.00 C ATOM 229 O VAL A 15 -5.962 -1.969 4.120 1.00 0.00 O ATOM 230 CB VAL A 15 -3.986 -0.783 6.470 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.351 0.561 6.098 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.425 -0.551 6.938 1.00 0.00 C ATOM 0 H VAL A 15 -1.901 -1.287 5.336 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.343 -2.755 5.726 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.395 -1.207 7.282 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.429 1.246 6.942 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.301 0.411 5.849 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.871 0.983 5.238 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.433 0.192 7.736 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.026 -0.192 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.842 -1.487 7.310 1.00 0.00 H new ATOM 242 N LEU A 16 -4.292 -0.845 3.122 1.00 0.00 N ATOM 243 CA LEU A 16 -4.940 -0.707 1.815 1.00 0.00 C ATOM 244 C LEU A 16 -5.004 -2.052 1.061 1.00 0.00 C ATOM 245 O LEU A 16 -5.952 -2.275 0.309 1.00 0.00 O ATOM 246 CB LEU A 16 -4.182 0.403 1.045 1.00 0.00 C ATOM 247 CG LEU A 16 -4.228 0.362 -0.498 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.600 0.744 -1.053 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.205 1.343 -1.065 1.00 0.00 C ATOM 0 H LEU A 16 -3.385 -0.382 3.173 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.984 -0.415 1.925 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.578 1.366 1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.136 0.370 1.351 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.007 -0.664 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.577 0.699 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.351 0.049 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.851 1.756 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.238 1.314 -2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.438 2.351 -0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.207 1.066 -0.724 1.00 0.00 H new ATOM 261 N LEU A 17 -4.035 -2.955 1.263 1.00 0.00 N ATOM 262 CA LEU A 17 -3.939 -4.235 0.543 1.00 0.00 C ATOM 263 C LEU A 17 -4.740 -5.382 1.180 1.00 0.00 C ATOM 264 O LEU A 17 -5.335 -6.166 0.438 1.00 0.00 O ATOM 265 CB LEU A 17 -2.468 -4.549 0.181 1.00 0.00 C ATOM 266 CG LEU A 17 -1.695 -5.549 1.057 1.00 0.00 C ATOM 267 CD1 LEU A 17 -1.948 -7.017 0.693 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.188 -5.319 0.897 1.00 0.00 C ATOM 0 H LEU A 17 -3.285 -2.816 1.940 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.457 -4.122 -0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.451 -4.923 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.917 -3.608 0.186 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.047 -5.374 2.074 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.368 -7.661 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.009 -7.242 0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.647 -7.193 -0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.357 -6.029 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.093 -5.461 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.060 -4.303 1.205 1.00 0.00 H new ATOM 280 N PHE A 18 -4.823 -5.483 2.516 1.00 0.00 N ATOM 281 CA PHE A 18 -5.626 -6.535 3.157 1.00 0.00 C ATOM 282 C PHE A 18 -7.125 -6.252 3.145 1.00 0.00 C ATOM 283 O PHE A 18 -7.925 -7.124 2.832 1.00 0.00 O ATOM 284 CB PHE A 18 -5.132 -6.981 4.537 1.00 0.00 C ATOM 285 CG PHE A 18 -4.951 -5.933 5.616 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.083 -5.440 6.292 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.665 -5.554 6.036 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.928 -4.593 7.403 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.504 -4.735 7.171 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.637 -4.260 7.855 1.00 0.00 C ATOM 0 H PHE A 18 -4.349 -4.856 3.167 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.465 -7.398 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.832 -7.727 4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.174 -7.483 4.399 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.073 -5.713 5.956 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.798 -5.891 5.488 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.797 -4.199 7.909 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.514 -4.473 7.514 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.516 -3.638 8.730 1.00 0.00 H new ATOM 300 N SER A 19 -7.503 -4.993 3.377 1.00 0.00 N ATOM 301 CA SER A 19 -8.889 -4.490 3.402 1.00 0.00 C ATOM 302 C SER A 19 -9.703 -4.748 2.121 1.00 0.00 C ATOM 303 O SER A 19 -10.919 -4.569 2.079 1.00 0.00 O ATOM 304 CB SER A 19 -8.805 -2.993 3.670 1.00 0.00 C ATOM 305 OG SER A 19 -8.398 -2.769 5.003 1.00 0.00 O ATOM 0 H SER A 19 -6.822 -4.256 3.562 1.00 0.00 H new ATOM 0 HA SER A 19 -9.426 -5.036 4.177 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.098 -2.530 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.774 -2.527 3.493 1.00 0.00 H new ATOM 0 HG SER A 19 -7.473 -2.446 5.013 1.00 0.00 H new ATOM 311 N GLN A 20 -9.041 -5.206 1.069 1.00 0.00 N ATOM 312 CA GLN A 20 -9.602 -5.674 -0.193 1.00 0.00 C ATOM 313 C GLN A 20 -10.364 -7.000 -0.013 1.00 0.00 C ATOM 314 O GLN A 20 -11.505 -7.107 -0.460 1.00 0.00 O ATOM 315 CB GLN A 20 -8.428 -5.837 -1.164 1.00 0.00 C ATOM 316 CG GLN A 20 -7.605 -4.540 -1.325 1.00 0.00 C ATOM 317 CD GLN A 20 -8.215 -3.458 -2.198 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.083 -3.668 -3.035 1.00 0.00 O ATOM 319 NE2 GLN A 20 -7.745 -2.250 -2.035 1.00 0.00 N ATOM 0 H GLN A 20 -8.023 -5.265 1.074 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.328 -4.958 -0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.776 -6.635 -0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.807 -6.145 -2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.430 -4.121 -0.334 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.631 -4.802 -1.737 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.022 -2.074 -1.338 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.101 -1.483 -2.605 1.00 0.00 H new ATOM 328 N LEU A 21 -9.795 -7.942 0.754 1.00 0.00 N ATOM 329 CA LEU A 21 -10.408 -9.227 1.159 1.00 0.00 C ATOM 330 C LEU A 21 -11.713 -9.069 1.966 1.00 0.00 C ATOM 331 O LEU A 21 -12.517 -9.997 2.062 1.00 0.00 O ATOM 332 CB LEU A 21 -9.349 -10.131 1.852 1.00 0.00 C ATOM 333 CG LEU A 21 -9.560 -10.513 3.338 1.00 0.00 C ATOM 334 CD1 LEU A 21 -8.582 -11.616 3.741 1.00 0.00 C ATOM 335 CD2 LEU A 21 -9.370 -9.346 4.305 1.00 0.00 C ATOM 0 H LEU A 21 -8.853 -7.829 1.128 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.733 -9.735 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.277 -11.056 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.384 -9.631 1.772 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.596 -10.845 3.410 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.739 -11.877 4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.749 -12.495 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.560 -11.264 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.534 -9.689 5.326 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.356 -8.957 4.211 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -10.084 -8.557 4.068 1.00 0.00 H new ATOM 347 N SER A 22 -11.912 -7.886 2.548 1.00 0.00 N ATOM 348 CA SER A 22 -13.136 -7.464 3.224 1.00 0.00 C ATOM 349 C SER A 22 -14.156 -6.870 2.238 1.00 0.00 C ATOM 350 O SER A 22 -15.347 -7.154 2.314 1.00 0.00 O ATOM 351 CB SER A 22 -12.736 -6.429 4.280 1.00 0.00 C ATOM 352 OG SER A 22 -13.852 -5.924 4.966 1.00 0.00 O ATOM 0 H SER A 22 -11.191 -7.165 2.561 1.00 0.00 H new ATOM 0 HA SER A 22 -13.621 -8.324 3.685 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.047 -6.884 4.992 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.202 -5.608 3.800 1.00 0.00 H new ATOM 0 HG SER A 22 -13.552 -5.393 5.733 1.00 0.00 H new ATOM 358 N SER A 23 -13.678 -6.089 1.264 1.00 0.00 N ATOM 359 CA SER A 23 -14.471 -5.180 0.414 1.00 0.00 C ATOM 360 C SER A 23 -15.553 -5.832 -0.461 1.00 0.00 C ATOM 361 O SER A 23 -16.396 -5.125 -1.017 1.00 0.00 O ATOM 362 CB SER A 23 -13.497 -4.386 -0.471 1.00 0.00 C ATOM 363 OG SER A 23 -13.010 -5.168 -1.551 1.00 0.00 O ATOM 0 H SER A 23 -12.685 -6.068 1.032 1.00 0.00 H new ATOM 0 HA SER A 23 -15.034 -4.548 1.101 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.999 -3.501 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.659 -4.038 0.133 1.00 0.00 H new ATOM 0 HG SER A 23 -12.530 -5.947 -1.200 1.00 0.00 H new ATOM 369 N VAL A 24 -15.536 -7.158 -0.619 1.00 0.00 N ATOM 370 CA VAL A 24 -16.497 -7.938 -1.391 1.00 0.00 C ATOM 371 C VAL A 24 -17.690 -8.388 -0.549 1.00 0.00 C ATOM 372 O VAL A 24 -18.833 -8.318 -1.001 1.00 0.00 O ATOM 373 CB VAL A 24 -15.764 -9.153 -1.984 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.776 -8.693 -3.061 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.006 -10.046 -0.986 1.00 0.00 C ATOM 0 H VAL A 24 -14.817 -7.741 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.902 -7.310 -2.184 1.00 0.00 H new ATOM 0 HB VAL A 24 -16.566 -9.772 -2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -14.261 -9.559 -3.476 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -15.317 -8.178 -3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.046 -8.014 -2.619 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.531 -10.868 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.244 -9.456 -0.476 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.706 -10.447 -0.253 1.00 0.00 H new ATOM 385 N LYS A 25 -17.441 -8.805 0.696 1.00 0.00 N ATOM 386 CA LYS A 25 -18.443 -9.257 1.674 1.00 0.00 C ATOM 387 C LYS A 25 -18.901 -8.155 2.636 1.00 0.00 C ATOM 388 O LYS A 25 -19.794 -8.371 3.460 1.00 0.00 O ATOM 389 CB LYS A 25 -17.915 -10.508 2.397 1.00 0.00 C ATOM 390 CG LYS A 25 -16.599 -10.271 3.153 1.00 0.00 C ATOM 391 CD LYS A 25 -16.040 -11.601 3.665 1.00 0.00 C ATOM 392 CE LYS A 25 -14.736 -11.391 4.430 1.00 0.00 C ATOM 393 NZ LYS A 25 -14.998 -10.845 5.778 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.492 -8.839 1.070 1.00 0.00 H new ATOM 0 HA LYS A 25 -19.351 -9.523 1.132 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -18.671 -10.857 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.767 -11.304 1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.874 -9.792 2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.768 -9.593 3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.773 -12.081 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.868 -12.274 2.825 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -14.202 -12.338 4.514 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -14.090 -10.709 3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.097 -10.711 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.487 -9.931 5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -15.595 -11.509 6.311 1.00 0.00 H new ATOM 407 N ALA A 26 -18.267 -6.990 2.535 1.00 0.00 N ATOM 408 CA ALA A 26 -18.352 -5.877 3.479 1.00 0.00 C ATOM 409 C ALA A 26 -17.850 -4.558 2.858 1.00 0.00 C ATOM 410 O ALA A 26 -17.687 -4.467 1.640 1.00 0.00 O ATOM 411 CB ALA A 26 -17.519 -6.249 4.711 1.00 0.00 C ATOM 0 H ALA A 26 -17.647 -6.785 1.751 1.00 0.00 H new ATOM 0 HA ALA A 26 -19.393 -5.710 3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -17.561 -5.437 5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -17.919 -7.158 5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -16.484 -6.416 4.413 1.00 0.00 H new ATOM 417 N ARG A 27 -17.597 -3.534 3.683 1.00 0.00 N ATOM 418 CA ARG A 27 -17.081 -2.227 3.237 1.00 0.00 C ATOM 419 C ARG A 27 -15.584 -2.279 2.917 1.00 0.00 C ATOM 420 O ARG A 27 -15.177 -1.803 1.858 1.00 0.00 O ATOM 421 CB ARG A 27 -17.399 -1.145 4.285 1.00 0.00 C ATOM 422 CG ARG A 27 -18.904 -1.035 4.581 1.00 0.00 C ATOM 423 CD ARG A 27 -19.251 0.194 5.430 1.00 0.00 C ATOM 424 NE ARG A 27 -18.653 0.158 6.777 1.00 0.00 N ATOM 425 CZ ARG A 27 -19.103 -0.467 7.852 1.00 0.00 C ATOM 426 NH1 ARG A 27 -20.185 -1.193 7.863 1.00 0.00 N ATOM 427 NH2 ARG A 27 -18.433 -0.349 8.958 1.00 0.00 N ATOM 0 H ARG A 27 -17.745 -3.587 4.691 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.586 -1.966 2.307 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.866 -1.371 5.209 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.030 -0.182 3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -19.453 -0.989 3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -19.235 -1.935 5.099 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.912 1.092 4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -20.334 0.269 5.523 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.784 0.680 6.894 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.734 -1.303 7.011 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.483 -1.652 8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -17.583 0.215 8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -18.756 -0.820 9.803 1.00 0.00 H new ATOM 441 N GLY A 28 -14.779 -2.912 3.777 1.00 0.00 N ATOM 442 CA GLY A 28 -13.343 -3.126 3.554 1.00 0.00 C ATOM 443 C GLY A 28 -12.548 -1.820 3.471 1.00 0.00 C ATOM 444 O GLY A 28 -12.597 -0.999 4.391 1.00 0.00 O ATOM 0 H GLY A 28 -15.111 -3.296 4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.943 -3.737 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.204 -3.688 2.631 1.00 0.00 H new ATOM 448 N ILE A 29 -11.810 -1.634 2.374 1.00 0.00 N ATOM 449 CA ILE A 29 -11.048 -0.412 2.049 1.00 0.00 C ATOM 450 C ILE A 29 -11.874 0.886 2.133 1.00 0.00 C ATOM 451 O ILE A 29 -13.092 0.870 1.935 1.00 0.00 O ATOM 452 CB ILE A 29 -10.382 -0.491 0.646 1.00 0.00 C ATOM 453 CG1 ILE A 29 -10.940 -1.527 -0.360 1.00 0.00 C ATOM 454 CG2 ILE A 29 -8.880 -0.739 0.795 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.389 -1.232 -0.768 1.00 0.00 C ATOM 0 H ILE A 29 -11.719 -2.354 1.657 1.00 0.00 H new ATOM 0 HA ILE A 29 -10.280 -0.368 2.821 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.622 0.479 0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.311 -1.539 -1.250 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -10.886 -2.522 0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.421 -0.793 -0.192 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.431 0.078 1.360 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -8.717 -1.678 1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.729 -1.989 -1.474 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.026 -1.248 0.116 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.442 -0.249 -1.236 1.00 0.00 H new ATOM 467 N LYS A 30 -11.200 2.020 2.382 1.00 0.00 N ATOM 468 CA LYS A 30 -11.807 3.364 2.412 1.00 0.00 C ATOM 469 C LYS A 30 -12.502 3.713 1.096 1.00 0.00 C ATOM 470 O LYS A 30 -11.844 3.697 0.026 1.00 0.00 O ATOM 471 CB LYS A 30 -10.748 4.404 2.833 1.00 0.00 C ATOM 472 CG LYS A 30 -11.339 5.819 2.956 1.00 0.00 C ATOM 473 CD LYS A 30 -10.380 6.856 3.563 1.00 0.00 C ATOM 474 CE LYS A 30 -9.185 7.158 2.651 1.00 0.00 C ATOM 475 NZ LYS A 30 -8.406 8.328 3.123 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -13.720 4.002 1.139 1.00 0.00 O ATOM 0 H LYS A 30 -10.198 2.031 2.572 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.599 3.375 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.312 4.110 3.788 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.939 4.412 2.102 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.644 6.160 1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.239 5.772 3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.925 7.779 3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.016 6.491 4.523 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.535 6.284 2.605 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.541 7.344 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.608 8.497 2.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.019 9.168 3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.044 8.141 4.080 1.00 0.00 H new TER 490 LYS A 30