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+ -104:sc= 0.0683 (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 X(o=0,f=-0.053) USER MOD Single : A 8 CYS SG : rot 180:sc= 0.015 USER MOD Single : A 14 CYS SG : rot 85:sc= 0.329 USER MOD Single : A 19 SER OG : rot 91:sc= 1.22 USER MOD Single : A 20 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.75) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 73:sc= 1.19 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 14.320 12.701 -5.155 1.00 0.00 N1+ ATOM 2 CA MET A 1 14.921 11.373 -4.871 1.00 0.00 C ATOM 3 C MET A 1 13.853 10.411 -4.351 1.00 0.00 C ATOM 4 O MET A 1 12.904 10.868 -3.710 1.00 0.00 O ATOM 5 CB MET A 1 16.068 11.514 -3.854 1.00 0.00 C ATOM 6 CG MET A 1 16.955 10.271 -3.689 1.00 0.00 C ATOM 7 SD MET A 1 17.941 9.863 -5.153 1.00 0.00 S ATOM 8 CE MET A 1 18.794 8.384 -4.547 1.00 0.00 C ATOM 0 H1 MET A 1 14.205 12.818 -6.182 1.00 0.00 H new ATOM 0 H2 MET A 1 13.391 12.768 -4.693 1.00 0.00 H new ATOM 0 H3 MET A 1 14.943 13.449 -4.789 1.00 0.00 H new ATOM 0 HA MET A 1 15.330 10.966 -5.796 1.00 0.00 H new ATOM 0 HB2 MET A 1 16.697 12.352 -4.155 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.642 11.768 -2.883 1.00 0.00 H new ATOM 0 HG2 MET A 1 17.626 10.427 -2.845 1.00 0.00 H new ATOM 0 HG3 MET A 1 16.323 9.418 -3.441 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.449 7.997 -5.327 1.00 0.00 H new ATOM 0 HE2 MET A 1 19.387 8.640 -3.669 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.060 7.624 -4.280 1.00 0.00 H new ATOM 20 N ARG A 2 14.022 9.094 -4.574 1.00 0.00 N ATOM 21 CA ARG A 2 13.101 8.021 -4.129 1.00 0.00 C ATOM 22 C ARG A 2 12.647 8.189 -2.674 1.00 0.00 C ATOM 23 O ARG A 2 13.463 8.095 -1.750 1.00 0.00 O ATOM 24 CB ARG A 2 13.778 6.653 -4.337 1.00 0.00 C ATOM 25 CG ARG A 2 12.883 5.466 -3.929 1.00 0.00 C ATOM 26 CD ARG A 2 13.618 4.116 -3.973 1.00 0.00 C ATOM 27 NE ARG A 2 14.185 3.807 -5.298 1.00 0.00 N ATOM 28 CZ ARG A 2 13.513 3.502 -6.393 1.00 0.00 C ATOM 29 NH1 ARG A 2 12.219 3.357 -6.420 1.00 0.00 N ATOM 30 NH2 ARG A 2 14.139 3.333 -7.517 1.00 0.00 N ATOM 0 H ARG A 2 14.827 8.732 -5.085 1.00 0.00 H new ATOM 0 HA ARG A 2 12.198 8.086 -4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.055 6.547 -5.386 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.701 6.620 -3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.503 5.634 -2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.019 5.425 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.419 4.122 -3.234 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.926 3.324 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 2 15.202 3.831 -5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.674 3.480 -5.566 1.00 0.00 H new ATOM 0 HH12 ARG A 2 11.750 3.121 -7.295 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.153 3.436 -7.556 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.617 3.097 -8.361 1.00 0.00 H new ATOM 44 N LYS A 3 11.346 8.410 -2.479 1.00 0.00 N ATOM 45 CA LYS A 3 10.754 8.841 -1.198 1.00 0.00 C ATOM 46 C LYS A 3 10.594 7.756 -0.131 1.00 0.00 C ATOM 47 O LYS A 3 10.732 8.031 1.066 1.00 0.00 O ATOM 48 CB LYS A 3 9.439 9.560 -1.530 1.00 0.00 C ATOM 49 CG LYS A 3 8.702 10.117 -0.305 1.00 0.00 C ATOM 50 CD LYS A 3 7.459 10.925 -0.694 1.00 0.00 C ATOM 51 CE LYS A 3 7.791 12.194 -1.491 1.00 0.00 C ATOM 52 NZ LYS A 3 6.572 12.947 -1.850 1.00 0.00 N1+ ATOM 0 H LYS A 3 10.654 8.294 -3.219 1.00 0.00 H new ATOM 0 HA LYS A 3 11.460 9.513 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.649 10.379 -2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.780 8.866 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.409 9.293 0.346 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.380 10.750 0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.794 10.295 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.916 11.202 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.452 12.831 -0.903 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.332 11.923 -2.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.835 13.798 -2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.952 12.348 -2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.069 13.227 -0.984 1.00 0.00 H new ATOM 66 N HIS A 4 10.355 6.528 -0.577 1.00 0.00 N ATOM 67 CA HIS A 4 9.947 5.378 0.247 1.00 0.00 C ATOM 68 C HIS A 4 11.015 4.275 0.354 1.00 0.00 C ATOM 69 O HIS A 4 12.063 4.328 -0.297 1.00 0.00 O ATOM 70 CB HIS A 4 8.599 4.823 -0.251 1.00 0.00 C ATOM 71 CG HIS A 4 7.501 5.853 -0.385 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.228 6.597 -1.538 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.585 6.174 0.573 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.142 7.335 -1.248 1.00 0.00 C ATOM 75 NE2 HIS A 4 5.739 7.107 0.013 1.00 0.00 N ATOM 0 H HIS A 4 10.442 6.288 -1.565 1.00 0.00 H new ATOM 0 HA HIS A 4 9.827 5.748 1.265 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.753 4.348 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 4 8.266 4.045 0.436 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.533 5.775 1.575 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.661 8.016 -1.934 1.00 0.00 H new ATOM 0 HE2 HIS A 4 4.944 7.548 0.476 1.00 0.00 H new ATOM 83 N LEU A 5 10.754 3.284 1.213 1.00 0.00 N ATOM 84 CA LEU A 5 11.725 2.350 1.798 1.00 0.00 C ATOM 85 C LEU A 5 11.139 0.914 1.888 1.00 0.00 C ATOM 86 O LEU A 5 10.417 0.517 0.970 1.00 0.00 O ATOM 87 CB LEU A 5 12.307 2.975 3.088 1.00 0.00 C ATOM 88 CG LEU A 5 11.346 3.315 4.246 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.166 3.708 5.478 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.400 4.490 3.972 1.00 0.00 C ATOM 0 H LEU A 5 9.805 3.101 1.538 1.00 0.00 H new ATOM 0 HA LEU A 5 12.591 2.199 1.153 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.062 2.291 3.475 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.823 3.893 2.807 1.00 0.00 H new ATOM 0 HG LEU A 5 10.741 2.419 4.385 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.493 3.950 6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.809 2.877 5.767 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.780 4.578 5.244 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.763 4.655 4.841 1.00 0.00 H new ATOM 0 HD22 LEU A 5 10.984 5.389 3.774 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.779 4.263 3.105 1.00 0.00 H new ATOM 102 N GLY A 6 11.460 0.084 2.891 1.00 0.00 N ATOM 103 CA GLY A 6 11.278 -1.375 2.825 1.00 0.00 C ATOM 104 C GLY A 6 11.235 -2.003 4.217 1.00 0.00 C ATOM 105 O GLY A 6 12.123 -2.767 4.603 1.00 0.00 O ATOM 0 H GLY A 6 11.855 0.406 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.353 -1.603 2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.092 -1.818 2.251 1.00 0.00 H new ATOM 109 N GLY A 7 10.206 -1.636 4.986 1.00 0.00 N ATOM 110 CA GLY A 7 10.091 -1.985 6.403 1.00 0.00 C ATOM 111 C GLY A 7 8.724 -1.603 6.994 1.00 0.00 C ATOM 112 O GLY A 7 7.685 -1.889 6.390 1.00 0.00 O ATOM 0 H GLY A 7 9.423 -1.083 4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.249 -3.057 6.524 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.879 -1.481 6.963 1.00 0.00 H new ATOM 116 N CYS A 8 8.733 -0.881 8.120 1.00 0.00 N ATOM 117 CA CYS A 8 7.568 -0.237 8.749 1.00 0.00 C ATOM 118 C CYS A 8 6.687 0.587 7.790 1.00 0.00 C ATOM 119 O CYS A 8 5.477 0.678 7.998 1.00 0.00 O ATOM 120 CB CYS A 8 8.076 0.698 9.859 1.00 0.00 C ATOM 121 SG CYS A 8 8.854 -0.246 11.205 1.00 0.00 S ATOM 0 H CYS A 8 9.593 -0.720 8.645 1.00 0.00 H new ATOM 0 HA CYS A 8 6.939 -1.044 9.124 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.795 1.404 9.443 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.246 1.283 10.254 1.00 0.00 H new ATOM 0 HG CYS A 8 9.273 0.573 12.123 1.00 0.00 H new ATOM 127 N TRP A 9 7.261 1.172 6.730 1.00 0.00 N ATOM 128 CA TRP A 9 6.499 1.872 5.689 1.00 0.00 C ATOM 129 C TRP A 9 5.462 0.989 4.975 1.00 0.00 C ATOM 130 O TRP A 9 4.326 1.408 4.742 1.00 0.00 O ATOM 131 CB TRP A 9 7.470 2.566 4.715 1.00 0.00 C ATOM 132 CG TRP A 9 7.059 2.582 3.274 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.521 1.721 2.337 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.908 3.243 2.660 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.827 1.894 1.159 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.766 2.764 1.320 1.00 0.00 C ATOM 137 CE3 TRP A 9 4.930 4.152 3.124 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.716 3.163 0.486 1.00 0.00 C ATOM 139 CZ3 TRP A 9 3.859 4.545 2.300 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.741 4.047 0.992 1.00 0.00 C ATOM 0 H TRP A 9 8.268 1.173 6.571 1.00 0.00 H new ATOM 0 HA TRP A 9 5.896 2.635 6.181 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.608 3.596 5.044 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.440 2.075 4.790 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.315 1.005 2.490 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.067 1.437 0.279 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.006 4.551 4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.653 2.800 -0.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.120 5.237 2.677 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.905 4.341 0.375 1.00 0.00 H new ATOM 151 N LEU A 10 5.804 -0.267 4.674 1.00 0.00 N ATOM 152 CA LEU A 10 4.924 -1.159 3.906 1.00 0.00 C ATOM 153 C LEU A 10 3.666 -1.563 4.679 1.00 0.00 C ATOM 154 O LEU A 10 2.702 -1.993 4.049 1.00 0.00 O ATOM 155 CB LEU A 10 5.705 -2.397 3.447 1.00 0.00 C ATOM 156 CG LEU A 10 6.758 -2.072 2.378 1.00 0.00 C ATOM 157 CD1 LEU A 10 7.732 -3.232 2.216 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.142 -1.764 1.010 1.00 0.00 C ATOM 0 H LEU A 10 6.688 -0.693 4.951 1.00 0.00 H new ATOM 0 HA LEU A 10 4.581 -0.603 3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.196 -2.851 4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.007 -3.135 3.051 1.00 0.00 H new ATOM 0 HG LEU A 10 7.277 -1.180 2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.471 -2.983 1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.237 -3.418 3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.186 -4.126 1.914 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.935 -1.542 0.296 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.573 -2.627 0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.479 -0.903 1.095 1.00 0.00 H new ATOM 170 N ALA A 11 3.622 -1.350 5.999 1.00 0.00 N ATOM 171 CA ALA A 11 2.414 -1.513 6.803 1.00 0.00 C ATOM 172 C ALA A 11 1.233 -0.702 6.231 1.00 0.00 C ATOM 173 O ALA A 11 0.107 -1.206 6.209 1.00 0.00 O ATOM 174 CB ALA A 11 2.733 -1.089 8.242 1.00 0.00 C ATOM 0 H ALA A 11 4.435 -1.057 6.541 1.00 0.00 H new ATOM 0 HA ALA A 11 2.106 -2.558 6.784 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.843 -1.203 8.861 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.532 -1.716 8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.051 -0.046 8.252 1.00 0.00 H new ATOM 180 N ILE A 12 1.506 0.495 5.687 1.00 0.00 N ATOM 181 CA ILE A 12 0.509 1.387 5.072 1.00 0.00 C ATOM 182 C ILE A 12 -0.021 0.812 3.747 1.00 0.00 C ATOM 183 O ILE A 12 -1.229 0.785 3.512 1.00 0.00 O ATOM 184 CB ILE A 12 1.089 2.817 4.900 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.353 3.505 6.265 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.119 3.711 4.104 1.00 0.00 C ATOM 187 CD1 ILE A 12 2.783 3.328 6.790 1.00 0.00 C ATOM 0 H ILE A 12 2.451 0.879 5.662 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.347 1.458 5.744 1.00 0.00 H new ATOM 0 HB ILE A 12 2.031 2.701 4.364 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.142 4.570 6.170 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.655 3.106 7.001 1.00 0.00 H new ATOM 0 HG21 ILE A 12 0.548 4.707 3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.047 3.279 3.117 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.831 3.780 4.634 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.885 3.838 7.748 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.994 2.267 6.920 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.488 3.753 6.076 1.00 0.00 H new ATOM 199 N VAL A 13 0.867 0.283 2.900 1.00 0.00 N ATOM 200 CA VAL A 13 0.480 -0.393 1.646 1.00 0.00 C ATOM 201 C VAL A 13 -0.329 -1.661 1.917 1.00 0.00 C ATOM 202 O VAL A 13 -1.330 -1.924 1.255 1.00 0.00 O ATOM 203 CB VAL A 13 1.708 -0.699 0.758 1.00 0.00 C ATOM 204 CG1 VAL A 13 1.287 -1.145 -0.648 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.645 0.508 0.612 1.00 0.00 C ATOM 0 H VAL A 13 1.874 0.308 3.059 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.160 0.298 1.097 1.00 0.00 H new ATOM 0 HB VAL A 13 2.240 -1.504 1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.175 -1.352 -1.245 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.679 -2.047 -0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.707 -0.353 -1.122 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.490 0.238 -0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.102 1.337 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.009 0.807 1.595 1.00 0.00 H new ATOM 215 N CYS A 14 0.071 -2.418 2.937 1.00 0.00 N ATOM 216 CA CYS A 14 -0.582 -3.641 3.389 1.00 0.00 C ATOM 217 C CYS A 14 -2.024 -3.450 3.855 1.00 0.00 C ATOM 218 O CYS A 14 -2.925 -4.144 3.391 1.00 0.00 O ATOM 219 CB CYS A 14 0.263 -4.225 4.518 1.00 0.00 C ATOM 220 SG CYS A 14 1.775 -4.965 3.838 1.00 0.00 S ATOM 0 H CYS A 14 0.894 -2.184 3.493 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.649 -4.316 2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.520 -3.444 5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.309 -4.978 5.060 1.00 0.00 H new ATOM 0 HG CYS A 14 2.684 -4.046 3.700 1.00 0.00 H new ATOM 226 N VAL A 15 -2.277 -2.495 4.746 1.00 0.00 N ATOM 227 CA VAL A 15 -3.626 -2.286 5.287 1.00 0.00 C ATOM 228 C VAL A 15 -4.610 -1.760 4.256 1.00 0.00 C ATOM 229 O VAL A 15 -5.776 -2.161 4.265 1.00 0.00 O ATOM 230 CB VAL A 15 -3.544 -1.419 6.538 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.057 0.005 6.276 1.00 0.00 C ATOM 232 CG2 VAL A 15 -4.910 -1.285 7.218 1.00 0.00 C ATOM 0 H VAL A 15 -1.572 -1.854 5.110 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.034 -3.256 5.571 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.823 -1.938 7.169 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.026 0.558 7.215 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.058 -0.026 5.841 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.739 0.501 5.585 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.815 -0.661 8.106 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.617 -0.827 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.272 -2.272 7.506 1.00 0.00 H new ATOM 242 N LEU A 16 -4.133 -0.960 3.302 1.00 0.00 N ATOM 243 CA LEU A 16 -4.888 -0.607 2.105 1.00 0.00 C ATOM 244 C LEU A 16 -5.175 -1.888 1.305 1.00 0.00 C ATOM 245 O LEU A 16 -6.323 -2.141 0.950 1.00 0.00 O ATOM 246 CB LEU A 16 -4.049 0.440 1.342 1.00 0.00 C ATOM 247 CG LEU A 16 -4.435 0.699 -0.123 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.853 1.250 -0.255 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.477 1.726 -0.722 1.00 0.00 C ATOM 0 H LEU A 16 -3.206 -0.537 3.341 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.861 -0.165 2.321 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.111 1.385 1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.006 0.125 1.368 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.380 -0.255 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.082 1.418 -1.307 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.562 0.534 0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.929 2.192 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.747 1.913 -1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.541 2.656 -0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.458 1.343 -0.675 1.00 0.00 H new ATOM 261 N LEU A 17 -4.175 -2.756 1.110 1.00 0.00 N ATOM 262 CA LEU A 17 -4.344 -3.960 0.289 1.00 0.00 C ATOM 263 C LEU A 17 -5.363 -4.942 0.876 1.00 0.00 C ATOM 264 O LEU A 17 -6.202 -5.438 0.118 1.00 0.00 O ATOM 265 CB LEU A 17 -2.991 -4.553 -0.159 1.00 0.00 C ATOM 266 CG LEU A 17 -2.434 -5.804 0.537 1.00 0.00 C ATOM 267 CD1 LEU A 17 -3.095 -7.112 0.085 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.942 -5.939 0.213 1.00 0.00 C ATOM 0 H LEU A 17 -3.242 -2.647 1.509 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.814 -3.666 -0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.073 -4.782 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.243 -3.766 -0.060 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.633 -5.664 1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.648 -7.950 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.163 -7.073 0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.944 -7.245 -0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.542 -6.826 0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.811 -6.032 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.411 -5.056 0.569 1.00 0.00 H new ATOM 280 N PHE A 18 -5.363 -5.177 2.195 1.00 0.00 N ATOM 281 CA PHE A 18 -6.303 -6.126 2.805 1.00 0.00 C ATOM 282 C PHE A 18 -7.695 -5.554 3.084 1.00 0.00 C ATOM 283 O PHE A 18 -8.693 -6.275 3.090 1.00 0.00 O ATOM 284 CB PHE A 18 -5.727 -6.895 3.994 1.00 0.00 C ATOM 285 CG PHE A 18 -5.220 -6.102 5.175 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.155 -5.456 5.997 1.00 0.00 C ATOM 287 CD2 PHE A 18 -3.864 -6.140 5.548 1.00 0.00 C ATOM 288 CE1 PHE A 18 -5.748 -4.886 7.216 1.00 0.00 C ATOM 289 CE2 PHE A 18 -3.453 -5.564 6.765 1.00 0.00 C ATOM 290 CZ PHE A 18 -4.398 -4.949 7.606 1.00 0.00 C ATOM 0 H PHE A 18 -4.728 -4.727 2.855 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.457 -6.869 2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.497 -7.576 4.356 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.905 -7.510 3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.190 -5.396 5.693 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.139 -6.611 4.901 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.472 -4.400 7.853 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.412 -5.594 7.053 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.087 -4.526 8.550 1.00 0.00 H new ATOM 300 N SER A 19 -7.778 -4.238 3.278 1.00 0.00 N ATOM 301 CA SER A 19 -9.044 -3.500 3.333 1.00 0.00 C ATOM 302 C SER A 19 -9.819 -3.619 2.019 1.00 0.00 C ATOM 303 O SER A 19 -11.013 -3.924 2.002 1.00 0.00 O ATOM 304 CB SER A 19 -8.754 -2.025 3.617 1.00 0.00 C ATOM 305 OG SER A 19 -8.352 -1.841 4.959 1.00 0.00 O ATOM 0 H SER A 19 -6.958 -3.645 3.403 1.00 0.00 H new ATOM 0 HA SER A 19 -9.655 -3.928 4.128 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.972 -1.668 2.947 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.644 -1.429 3.415 1.00 0.00 H new ATOM 0 HG SER A 19 -7.377 -1.912 5.021 1.00 0.00 H new ATOM 311 N GLN A 20 -9.118 -3.425 0.902 1.00 0.00 N ATOM 312 CA GLN A 20 -9.688 -3.444 -0.454 1.00 0.00 C ATOM 313 C GLN A 20 -10.065 -4.866 -0.903 1.00 0.00 C ATOM 314 O GLN A 20 -11.118 -5.067 -1.507 1.00 0.00 O ATOM 315 CB GLN A 20 -8.682 -2.814 -1.425 1.00 0.00 C ATOM 316 CG GLN A 20 -8.351 -1.340 -1.108 1.00 0.00 C ATOM 317 CD GLN A 20 -9.276 -0.263 -1.662 1.00 0.00 C ATOM 318 OE1 GLN A 20 -9.920 -0.390 -2.699 1.00 0.00 O ATOM 319 NE2 GLN A 20 -9.350 0.849 -0.957 1.00 0.00 N ATOM 0 H GLN A 20 -8.114 -3.246 0.910 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.611 -2.865 -0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.760 -3.396 -1.407 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.080 -2.878 -2.438 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.322 -1.230 -0.024 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.345 -1.137 -1.476 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.811 0.944 -0.097 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.947 1.614 -1.272 1.00 0.00 H new ATOM 328 N LEU A 21 -9.241 -5.853 -0.534 1.00 0.00 N ATOM 329 CA LEU A 21 -9.531 -7.298 -0.612 1.00 0.00 C ATOM 330 C LEU A 21 -10.809 -7.706 0.146 1.00 0.00 C ATOM 331 O LEU A 21 -11.484 -8.651 -0.260 1.00 0.00 O ATOM 332 CB LEU A 21 -8.265 -8.067 -0.157 1.00 0.00 C ATOM 333 CG LEU A 21 -8.426 -9.403 0.603 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.139 -10.220 0.477 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.664 -9.197 2.107 1.00 0.00 C ATOM 0 H LEU A 21 -8.313 -5.664 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.758 -7.566 -1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.665 -8.265 -1.045 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.684 -7.397 0.477 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.286 -9.908 0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.252 -11.162 1.013 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.938 -10.423 -0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.308 -9.658 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.770 -10.166 2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.817 -8.664 2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.573 -8.614 2.255 1.00 0.00 H new ATOM 347 N SER A 22 -11.145 -7.017 1.237 1.00 0.00 N ATOM 348 CA SER A 22 -12.274 -7.375 2.100 1.00 0.00 C ATOM 349 C SER A 22 -13.585 -6.737 1.625 1.00 0.00 C ATOM 350 O SER A 22 -14.628 -7.393 1.615 1.00 0.00 O ATOM 351 CB SER A 22 -11.943 -6.941 3.532 1.00 0.00 C ATOM 352 OG SER A 22 -12.980 -7.256 4.441 1.00 0.00 O ATOM 0 H SER A 22 -10.639 -6.189 1.550 1.00 0.00 H new ATOM 0 HA SER A 22 -12.424 -8.454 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.021 -7.427 3.853 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.760 -5.867 3.551 1.00 0.00 H new ATOM 0 HG SER A 22 -12.726 -6.963 5.341 1.00 0.00 H new ATOM 358 N SER A 23 -13.539 -5.472 1.179 1.00 0.00 N ATOM 359 CA SER A 23 -14.738 -4.636 0.975 1.00 0.00 C ATOM 360 C SER A 23 -15.716 -5.161 -0.090 1.00 0.00 C ATOM 361 O SER A 23 -16.887 -4.787 -0.119 1.00 0.00 O ATOM 362 CB SER A 23 -14.323 -3.192 0.662 1.00 0.00 C ATOM 363 OG SER A 23 -15.385 -2.293 0.931 1.00 0.00 O ATOM 0 H SER A 23 -12.667 -4.996 0.948 1.00 0.00 H new ATOM 0 HA SER A 23 -15.291 -4.677 1.913 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.452 -2.922 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.029 -3.112 -0.385 1.00 0.00 H new ATOM 0 HG SER A 23 -15.497 -2.199 1.900 1.00 0.00 H new ATOM 369 N VAL A 24 -15.294 -6.097 -0.939 1.00 0.00 N ATOM 370 CA VAL A 24 -16.117 -6.703 -1.981 1.00 0.00 C ATOM 371 C VAL A 24 -17.227 -7.618 -1.478 1.00 0.00 C ATOM 372 O VAL A 24 -18.236 -7.810 -2.166 1.00 0.00 O ATOM 373 CB VAL A 24 -15.208 -7.528 -2.891 1.00 0.00 C ATOM 374 CG1 VAL A 24 -14.239 -6.622 -3.652 1.00 0.00 C ATOM 375 CG2 VAL A 24 -14.402 -8.637 -2.195 1.00 0.00 C ATOM 0 H VAL A 24 -14.343 -6.464 -0.919 1.00 0.00 H new ATOM 0 HA VAL A 24 -16.608 -5.875 -2.493 1.00 0.00 H new ATOM 0 HB VAL A 24 -15.899 -8.032 -3.567 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.601 -7.229 -4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.803 -5.918 -4.263 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -13.621 -6.072 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.791 -9.160 -2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.756 -8.196 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.086 -9.343 -1.724 1.00 0.00 H new ATOM 385 N LYS A 25 -17.007 -8.182 -0.294 1.00 0.00 N ATOM 386 CA LYS A 25 -17.901 -9.089 0.428 1.00 0.00 C ATOM 387 C LYS A 25 -18.219 -8.600 1.852 1.00 0.00 C ATOM 388 O LYS A 25 -18.849 -9.323 2.634 1.00 0.00 O ATOM 389 CB LYS A 25 -17.291 -10.507 0.410 1.00 0.00 C ATOM 390 CG LYS A 25 -15.922 -10.578 1.116 1.00 0.00 C ATOM 391 CD LYS A 25 -15.317 -11.982 1.036 1.00 0.00 C ATOM 392 CE LYS A 25 -13.921 -11.969 1.670 1.00 0.00 C ATOM 393 NZ LYS A 25 -13.297 -13.307 1.594 1.00 0.00 N1+ ATOM 0 H LYS A 25 -16.145 -8.008 0.222 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.865 -9.112 -0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -17.980 -11.200 0.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.179 -10.836 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -15.239 -9.861 0.660 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -16.036 -10.290 2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.957 -12.696 1.553 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.254 -12.305 -0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.292 -11.240 1.160 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.993 -11.655 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.353 -13.275 2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.889 -13.995 2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.210 -13.593 0.598 1.00 0.00 H new ATOM 407 N ALA A 26 -17.720 -7.417 2.214 1.00 0.00 N ATOM 408 CA ALA A 26 -17.719 -6.926 3.604 1.00 0.00 C ATOM 409 C ALA A 26 -17.579 -5.395 3.693 1.00 0.00 C ATOM 410 O ALA A 26 -17.535 -4.718 2.670 1.00 0.00 O ATOM 411 CB ALA A 26 -16.555 -7.607 4.347 1.00 0.00 C ATOM 0 H ALA A 26 -17.301 -6.764 1.551 1.00 0.00 H new ATOM 0 HA ALA A 26 -18.678 -7.174 4.060 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.531 -7.261 5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -16.695 -8.688 4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -15.614 -7.355 3.858 1.00 0.00 H new ATOM 417 N ARG A 27 -17.426 -4.852 4.911 1.00 0.00 N ATOM 418 CA ARG A 27 -16.917 -3.489 5.125 1.00 0.00 C ATOM 419 C ARG A 27 -15.504 -3.303 4.566 1.00 0.00 C ATOM 420 O ARG A 27 -15.329 -2.520 3.631 1.00 0.00 O ATOM 421 CB ARG A 27 -17.046 -3.085 6.605 1.00 0.00 C ATOM 422 CG ARG A 27 -18.526 -2.885 6.971 1.00 0.00 C ATOM 423 CD ARG A 27 -18.730 -2.385 8.404 1.00 0.00 C ATOM 424 NE ARG A 27 -20.141 -2.016 8.645 1.00 0.00 N ATOM 425 CZ ARG A 27 -20.615 -0.816 8.940 1.00 0.00 C ATOM 426 NH1 ARG A 27 -19.906 0.272 8.927 1.00 0.00 N ATOM 427 NH2 ARG A 27 -21.860 -0.648 9.262 1.00 0.00 N ATOM 0 H ARG A 27 -17.652 -5.346 5.775 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.541 -2.802 4.554 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.607 -3.855 7.240 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.490 -2.165 6.789 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.972 -2.172 6.277 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -19.056 -3.829 6.843 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.428 -3.160 9.109 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.089 -1.522 8.586 1.00 0.00 H new ATOM 0 HE ARG A 27 -20.825 -2.770 8.576 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.918 0.234 8.678 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -20.338 1.165 9.166 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -22.492 -1.448 9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -22.207 0.284 9.486 1.00 0.00 H new ATOM 441 N GLY A 28 -14.512 -4.056 5.057 1.00 0.00 N ATOM 442 CA GLY A 28 -13.123 -3.929 4.595 1.00 0.00 C ATOM 443 C GLY A 28 -12.568 -2.532 4.893 1.00 0.00 C ATOM 444 O GLY A 28 -12.368 -2.172 6.053 1.00 0.00 O ATOM 0 H GLY A 28 -14.646 -4.764 5.779 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.504 -4.681 5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.074 -4.122 3.523 1.00 0.00 H new ATOM 448 N ILE A 29 -12.413 -1.726 3.836 1.00 0.00 N ATOM 449 CA ILE A 29 -12.183 -0.270 3.866 1.00 0.00 C ATOM 450 C ILE A 29 -13.117 0.432 4.879 1.00 0.00 C ATOM 451 O ILE A 29 -14.343 0.430 4.718 1.00 0.00 O ATOM 452 CB ILE A 29 -12.419 0.305 2.444 1.00 0.00 C ATOM 453 CG1 ILE A 29 -11.637 -0.427 1.328 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.101 1.808 2.394 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.311 -0.257 -0.037 1.00 0.00 C ATOM 0 H ILE A 29 -12.446 -2.088 2.883 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.156 -0.086 4.183 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.478 0.141 2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.619 -0.040 1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.565 -1.488 1.569 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.275 2.183 1.386 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.744 2.339 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.058 1.968 2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.734 -0.785 -0.796 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.320 -0.667 0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.360 0.802 -0.289 1.00 0.00 H new ATOM 467 N LYS A 30 -12.529 1.066 5.902 1.00 0.00 N ATOM 468 CA LYS A 30 -13.229 1.666 7.050 1.00 0.00 C ATOM 469 C LYS A 30 -12.467 2.860 7.605 1.00 0.00 C ATOM 470 O LYS A 30 -11.228 2.768 7.769 1.00 0.00 O ATOM 471 CB LYS A 30 -13.453 0.556 8.096 1.00 0.00 C ATOM 472 CG LYS A 30 -14.304 0.974 9.306 1.00 0.00 C ATOM 473 CD LYS A 30 -14.772 -0.287 10.056 1.00 0.00 C ATOM 474 CE LYS A 30 -15.772 0.008 11.179 1.00 0.00 C ATOM 475 NZ LYS A 30 -15.137 0.531 12.410 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -13.108 3.912 7.841 1.00 0.00 O ATOM 0 H LYS A 30 -11.517 1.180 5.957 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.196 2.065 6.743 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.932 -0.293 7.608 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.483 0.212 8.453 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.723 1.613 9.971 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.165 1.556 8.977 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -15.229 -0.975 9.345 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.903 -0.794 10.477 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.505 0.731 10.822 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -16.316 -0.905 11.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.867 0.709 13.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.457 -0.167 12.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.640 1.419 12.194 1.00 0.00 H new TER 490 LYS A 30