USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.811 K(o=-0.81,f=-0.071) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 158:sc= 1.13 USER MOD Single : A 14 ASN : amide:sc= 0.295 X(o=0.29,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 163:sc= -0.0214 (180deg=-0.266) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.0161 (180deg=-0.106) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 13.618 -7.912 4.179 1.00 0.00 N ATOM 2 CA LEU A 1 12.465 -7.106 3.726 1.00 0.00 C ATOM 3 C LEU A 1 12.943 -5.735 3.275 1.00 0.00 C ATOM 4 O LEU A 1 13.611 -5.024 4.025 1.00 0.00 O ATOM 5 CB LEU A 1 11.438 -6.963 4.857 1.00 0.00 C ATOM 6 CG LEU A 1 10.173 -6.170 4.508 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.419 -6.834 3.365 1.00 0.00 C ATOM 8 CD2 LEU A 1 9.277 -6.040 5.729 1.00 0.00 C ATOM 0 H1 LEU A 1 13.287 -8.849 4.487 1.00 0.00 H new ATOM 0 H2 LEU A 1 14.293 -8.023 3.396 1.00 0.00 H new ATOM 0 H3 LEU A 1 14.086 -7.432 4.974 1.00 0.00 H new ATOM 0 HA LEU A 1 11.987 -7.611 2.887 1.00 0.00 H new ATOM 0 HB2 LEU A 1 11.142 -7.960 5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 1 11.924 -6.482 5.706 1.00 0.00 H new ATOM 0 HG LEU A 1 10.472 -5.172 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.525 -6.255 3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 1 10.060 -6.879 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 1 9.131 -7.844 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.383 -5.475 5.466 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.990 -7.032 6.077 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.815 -5.520 6.521 1.00 0.00 H new ATOM 22 N ARG A 2 12.613 -5.373 2.042 1.00 0.00 N ATOM 23 CA ARG A 2 13.027 -4.093 1.490 1.00 0.00 C ATOM 24 C ARG A 2 12.135 -2.984 2.034 1.00 0.00 C ATOM 25 O ARG A 2 11.062 -3.255 2.571 1.00 0.00 O ATOM 26 CB ARG A 2 12.947 -4.120 -0.035 1.00 0.00 C ATOM 27 CG ARG A 2 13.853 -3.111 -0.722 1.00 0.00 C ATOM 28 CD ARG A 2 15.327 -3.402 -0.478 1.00 0.00 C ATOM 29 NE ARG A 2 15.753 -4.654 -1.099 1.00 0.00 N ATOM 30 CZ ARG A 2 16.928 -5.240 -0.866 1.00 0.00 C ATOM 31 NH1 ARG A 2 17.776 -4.709 0.004 1.00 0.00 N ATOM 32 NH2 ARG A 2 17.246 -6.363 -1.495 1.00 0.00 N ATOM 0 H ARG A 2 12.060 -5.948 1.407 1.00 0.00 H new ATOM 0 HA ARG A 2 14.059 -3.903 1.783 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.204 -5.120 -0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.917 -3.932 -0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.656 -3.119 -1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.618 -2.110 -0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.927 -2.581 -0.870 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.514 -3.449 0.595 1.00 0.00 H new ATOM 0 HE ARG A 2 15.113 -5.108 -1.751 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.530 -3.850 0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.674 -5.159 0.181 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.592 -6.779 -2.158 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.145 -6.811 -1.316 1.00 0.00 H new ATOM 46 N LEU A 3 12.566 -1.743 1.896 1.00 0.00 N ATOM 47 CA LEU A 3 11.810 -0.626 2.429 1.00 0.00 C ATOM 48 C LEU A 3 10.756 -0.143 1.444 1.00 0.00 C ATOM 49 O LEU A 3 9.561 -0.272 1.685 1.00 0.00 O ATOM 50 CB LEU A 3 12.749 0.524 2.796 1.00 0.00 C ATOM 51 CG LEU A 3 12.062 1.804 3.275 1.00 0.00 C ATOM 52 CD1 LEU A 3 11.151 1.510 4.454 1.00 0.00 C ATOM 53 CD2 LEU A 3 13.096 2.853 3.648 1.00 0.00 C ATOM 0 H LEU A 3 13.431 -1.485 1.422 1.00 0.00 H new ATOM 0 HA LEU A 3 11.298 -0.973 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.427 0.182 3.577 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.360 0.764 1.926 1.00 0.00 H new ATOM 0 HG LEU A 3 11.453 2.195 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.671 2.432 4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.389 0.790 4.154 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.739 1.096 5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.591 3.758 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 3 13.730 2.470 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.710 3.085 2.777 1.00 0.00 H new ATOM 65 N ILE A 4 11.217 0.391 0.331 1.00 0.00 N ATOM 66 CA ILE A 4 10.353 1.048 -0.647 1.00 0.00 C ATOM 67 C ILE A 4 9.231 0.141 -1.156 1.00 0.00 C ATOM 68 O ILE A 4 8.121 0.604 -1.416 1.00 0.00 O ATOM 69 CB ILE A 4 11.198 1.579 -1.816 1.00 0.00 C ATOM 70 CG1 ILE A 4 12.055 2.748 -1.322 1.00 0.00 C ATOM 71 CG2 ILE A 4 10.326 1.994 -2.995 1.00 0.00 C ATOM 72 CD1 ILE A 4 11.252 3.966 -0.915 1.00 0.00 C ATOM 0 H ILE A 4 12.204 0.385 0.072 1.00 0.00 H new ATOM 0 HA ILE A 4 9.866 1.881 -0.140 1.00 0.00 H new ATOM 0 HB ILE A 4 11.848 0.781 -2.174 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.650 2.416 -0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.754 3.032 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.958 2.364 -3.802 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.755 1.134 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 4 9.640 2.781 -2.681 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.928 4.751 -0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.677 4.325 -1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.572 3.700 -0.106 1.00 0.00 H new ATOM 84 N HIS A 5 9.501 -1.150 -1.255 1.00 0.00 N ATOM 85 CA HIS A 5 8.505 -2.090 -1.772 1.00 0.00 C ATOM 86 C HIS A 5 7.430 -2.345 -0.727 1.00 0.00 C ATOM 87 O HIS A 5 6.299 -2.705 -1.052 1.00 0.00 O ATOM 88 CB HIS A 5 9.159 -3.405 -2.193 1.00 0.00 C ATOM 89 CG HIS A 5 10.205 -3.224 -3.241 1.00 0.00 C ATOM 90 ND1 HIS A 5 10.037 -3.585 -4.559 1.00 0.00 N ATOM 91 CD2 HIS A 5 11.441 -2.694 -3.153 1.00 0.00 C ATOM 92 CE1 HIS A 5 11.129 -3.281 -5.234 1.00 0.00 C ATOM 93 NE2 HIS A 5 11.998 -2.741 -4.403 1.00 0.00 N ATOM 0 H HIS A 5 10.390 -1.573 -0.989 1.00 0.00 H new ATOM 0 HA HIS A 5 8.042 -1.645 -2.653 1.00 0.00 H new ATOM 0 HB2 HIS A 5 9.606 -3.879 -1.319 1.00 0.00 H new ATOM 0 HB3 HIS A 5 8.392 -4.083 -2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 5 11.907 -2.304 -2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 5 11.285 -3.447 -6.290 1.00 0.00 H new ATOM 0 HE2 HIS A 5 12.931 -2.412 -4.650 1.00 0.00 H new ATOM 102 N ALA A 6 7.793 -2.127 0.524 1.00 0.00 N ATOM 103 CA ALA A 6 6.867 -2.259 1.627 1.00 0.00 C ATOM 104 C ALA A 6 6.141 -0.943 1.816 1.00 0.00 C ATOM 105 O ALA A 6 4.966 -0.903 2.178 1.00 0.00 O ATOM 106 CB ALA A 6 7.621 -2.641 2.888 1.00 0.00 C ATOM 0 H ALA A 6 8.736 -1.854 0.800 1.00 0.00 H new ATOM 0 HA ALA A 6 6.140 -3.042 1.414 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.919 -2.739 3.716 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.133 -3.590 2.732 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.353 -1.868 3.123 1.00 0.00 H new ATOM 112 N VAL A 7 6.873 0.131 1.551 1.00 0.00 N ATOM 113 CA VAL A 7 6.344 1.480 1.602 1.00 0.00 C ATOM 114 C VAL A 7 5.205 1.659 0.617 1.00 0.00 C ATOM 115 O VAL A 7 4.096 2.023 0.994 1.00 0.00 O ATOM 116 CB VAL A 7 7.449 2.510 1.286 1.00 0.00 C ATOM 117 CG1 VAL A 7 6.866 3.870 0.924 1.00 0.00 C ATOM 118 CG2 VAL A 7 8.397 2.632 2.460 1.00 0.00 C ATOM 0 H VAL A 7 7.859 0.086 1.293 1.00 0.00 H new ATOM 0 HA VAL A 7 5.969 1.645 2.612 1.00 0.00 H new ATOM 0 HB VAL A 7 8.002 2.152 0.417 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.676 4.567 0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.229 3.771 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.276 4.247 1.759 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.173 3.361 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.845 2.959 3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.857 1.664 2.659 1.00 0.00 H new ATOM 128 N ARG A 8 5.483 1.397 -0.647 1.00 0.00 N ATOM 129 CA ARG A 8 4.500 1.600 -1.693 1.00 0.00 C ATOM 130 C ARG A 8 3.338 0.633 -1.527 1.00 0.00 C ATOM 131 O ARG A 8 2.189 0.984 -1.776 1.00 0.00 O ATOM 132 CB ARG A 8 5.156 1.454 -3.059 1.00 0.00 C ATOM 133 CG ARG A 8 6.273 2.455 -3.288 1.00 0.00 C ATOM 134 CD ARG A 8 6.903 2.275 -4.659 1.00 0.00 C ATOM 135 NE ARG A 8 7.287 0.887 -4.922 1.00 0.00 N ATOM 136 CZ ARG A 8 8.189 0.518 -5.833 1.00 0.00 C ATOM 137 NH1 ARG A 8 8.885 1.433 -6.498 1.00 0.00 N ATOM 138 NH2 ARG A 8 8.394 -0.772 -6.068 1.00 0.00 N ATOM 0 H ARG A 8 6.382 1.043 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 8 4.100 2.611 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.554 0.444 -3.159 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.400 1.577 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.881 3.468 -3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.034 2.336 -2.517 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.201 2.605 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.783 2.913 -4.737 1.00 0.00 H new ATOM 0 HE ARG A 8 6.836 0.155 -4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.731 2.424 -6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.573 1.144 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.863 -1.475 -5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.082 -1.061 -6.763 1.00 0.00 H new ATOM 152 N GLY A 9 3.640 -0.567 -1.052 1.00 0.00 N ATOM 153 CA GLY A 9 2.595 -1.527 -0.754 1.00 0.00 C ATOM 154 C GLY A 9 1.856 -1.174 0.521 1.00 0.00 C ATOM 155 O GLY A 9 0.907 -1.853 0.908 1.00 0.00 O ATOM 0 H GLY A 9 4.589 -0.893 -0.868 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.890 -1.567 -1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.031 -2.521 -0.658 1.00 0.00 H new ATOM 159 N TYR A 10 2.317 -0.128 1.186 1.00 0.00 N ATOM 160 CA TYR A 10 1.655 0.403 2.355 1.00 0.00 C ATOM 161 C TYR A 10 0.675 1.516 1.972 1.00 0.00 C ATOM 162 O TYR A 10 -0.526 1.400 2.217 1.00 0.00 O ATOM 163 CB TYR A 10 2.716 0.898 3.345 1.00 0.00 C ATOM 164 CG TYR A 10 2.260 1.984 4.281 1.00 0.00 C ATOM 165 CD1 TYR A 10 2.857 3.231 4.227 1.00 0.00 C ATOM 166 CD2 TYR A 10 1.256 1.770 5.211 1.00 0.00 C ATOM 167 CE1 TYR A 10 2.466 4.244 5.072 1.00 0.00 C ATOM 168 CE2 TYR A 10 0.854 2.779 6.063 1.00 0.00 C ATOM 169 CZ TYR A 10 1.465 4.015 5.992 1.00 0.00 C ATOM 170 OH TYR A 10 1.068 5.026 6.839 1.00 0.00 O ATOM 0 H TYR A 10 3.165 0.375 0.925 1.00 0.00 H new ATOM 0 HA TYR A 10 1.067 -0.382 2.831 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.061 0.051 3.938 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.574 1.263 2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.643 3.412 3.509 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.782 0.802 5.270 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.940 5.213 5.015 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.066 2.603 6.781 1.00 0.00 H new ATOM 0 HH TYR A 10 0.352 4.700 7.424 1.00 0.00 H new ATOM 180 N TRP A 11 1.179 2.586 1.352 1.00 0.00 N ATOM 181 CA TRP A 11 0.351 3.766 1.109 1.00 0.00 C ATOM 182 C TRP A 11 -0.547 3.624 -0.124 1.00 0.00 C ATOM 183 O TRP A 11 -1.628 4.213 -0.170 1.00 0.00 O ATOM 184 CB TRP A 11 1.196 5.050 1.039 1.00 0.00 C ATOM 185 CG TRP A 11 2.201 5.120 -0.073 1.00 0.00 C ATOM 186 CD1 TRP A 11 3.466 4.613 -0.078 1.00 0.00 C ATOM 187 CD2 TRP A 11 2.033 5.787 -1.324 1.00 0.00 C ATOM 188 NE1 TRP A 11 4.090 4.910 -1.266 1.00 0.00 N ATOM 189 CE2 TRP A 11 3.229 5.630 -2.048 1.00 0.00 C ATOM 190 CE3 TRP A 11 0.980 6.493 -1.907 1.00 0.00 C ATOM 191 CZ2 TRP A 11 3.403 6.159 -3.321 1.00 0.00 C ATOM 192 CZ3 TRP A 11 1.153 7.020 -3.173 1.00 0.00 C ATOM 193 CH2 TRP A 11 2.358 6.851 -3.868 1.00 0.00 C ATOM 0 H TRP A 11 2.139 2.659 1.015 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.314 3.848 1.969 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.521 5.900 0.945 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.724 5.165 1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.913 4.058 0.734 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.039 4.638 -1.522 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.047 6.625 -1.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.330 6.028 -3.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.347 7.571 -3.634 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.464 7.276 -4.855 1.00 0.00 H new ATOM 204 N LEU A 12 -0.144 2.816 -1.101 1.00 0.00 N ATOM 205 CA LEU A 12 -0.956 2.623 -2.297 1.00 0.00 C ATOM 206 C LEU A 12 -2.090 1.689 -1.968 1.00 0.00 C ATOM 207 O LEU A 12 -3.134 1.693 -2.611 1.00 0.00 O ATOM 208 CB LEU A 12 -0.124 2.034 -3.435 1.00 0.00 C ATOM 209 CG LEU A 12 0.942 2.961 -4.003 1.00 0.00 C ATOM 210 CD1 LEU A 12 1.790 2.231 -5.030 1.00 0.00 C ATOM 211 CD2 LEU A 12 0.285 4.177 -4.619 1.00 0.00 C ATOM 0 H LEU A 12 0.730 2.290 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.341 3.590 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.360 1.125 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.796 1.741 -4.242 1.00 0.00 H new ATOM 0 HG LEU A 12 1.597 3.286 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.547 2.909 -5.425 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.278 1.378 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.155 1.882 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.051 4.838 -5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.384 3.863 -5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.286 4.707 -3.857 1.00 0.00 H new ATOM 223 N THR A 13 -1.846 0.899 -0.949 1.00 0.00 N ATOM 224 CA THR A 13 -2.773 -0.060 -0.444 1.00 0.00 C ATOM 225 C THR A 13 -3.661 0.572 0.635 1.00 0.00 C ATOM 226 O THR A 13 -4.611 -0.036 1.127 1.00 0.00 O ATOM 227 CB THR A 13 -1.937 -1.200 0.135 1.00 0.00 C ATOM 228 OG1 THR A 13 -1.020 -1.672 -0.861 1.00 0.00 O ATOM 229 CG2 THR A 13 -2.787 -2.333 0.601 1.00 0.00 C ATOM 0 H THR A 13 -0.963 0.915 -0.438 1.00 0.00 H new ATOM 0 HA THR A 13 -3.438 -0.424 -1.227 1.00 0.00 H new ATOM 0 HB THR A 13 -1.396 -0.812 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.270 -2.129 -0.425 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.152 -3.122 1.005 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.468 -1.982 1.376 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.363 -2.725 -0.237 1.00 0.00 H new ATOM 237 N ASN A 14 -3.348 1.811 0.977 1.00 0.00 N ATOM 238 CA ASN A 14 -4.043 2.517 2.042 1.00 0.00 C ATOM 239 C ASN A 14 -5.076 3.496 1.500 1.00 0.00 C ATOM 240 O ASN A 14 -6.197 3.565 2.001 1.00 0.00 O ATOM 241 CB ASN A 14 -3.039 3.278 2.877 1.00 0.00 C ATOM 242 CG ASN A 14 -3.071 2.877 4.336 1.00 0.00 C ATOM 243 OD1 ASN A 14 -3.824 3.435 5.135 1.00 0.00 O ATOM 244 ND2 ASN A 14 -2.249 1.903 4.692 1.00 0.00 N ATOM 0 H ASN A 14 -2.610 2.353 0.528 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.565 1.773 2.645 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.038 3.108 2.479 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.238 4.346 2.793 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.222 1.587 5.661 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.642 1.468 3.997 1.00 0.00 H new ATOM 251 N LYS A 15 -4.677 4.268 0.484 1.00 0.00 N ATOM 252 CA LYS A 15 -5.571 5.242 -0.156 1.00 0.00 C ATOM 253 C LYS A 15 -6.814 4.539 -0.676 1.00 0.00 C ATOM 254 O LYS A 15 -7.881 5.134 -0.835 1.00 0.00 O ATOM 255 CB LYS A 15 -4.863 5.929 -1.326 1.00 0.00 C ATOM 256 CG LYS A 15 -3.532 6.558 -0.965 1.00 0.00 C ATOM 257 CD LYS A 15 -3.689 7.665 0.063 1.00 0.00 C ATOM 258 CE LYS A 15 -2.405 8.464 0.231 1.00 0.00 C ATOM 259 NZ LYS A 15 -2.073 9.251 -0.989 1.00 0.00 N ATOM 0 H LYS A 15 -3.739 4.238 0.085 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.851 5.990 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.703 5.198 -2.119 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.519 6.700 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.863 5.792 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.065 6.961 -1.864 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.495 8.332 -0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.977 7.233 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.507 9.139 1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.583 7.785 0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.378 9.986 -0.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.673 8.619 -1.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.936 9.698 -1.359 1.00 0.00 H new ATOM 273 N VAL A 16 -6.634 3.269 -0.954 1.00 0.00 N ATOM 274 CA VAL A 16 -7.687 2.400 -1.417 1.00 0.00 C ATOM 275 C VAL A 16 -8.352 1.694 -0.235 1.00 0.00 C ATOM 276 O VAL A 16 -7.706 0.942 0.499 1.00 0.00 O ATOM 277 CB VAL A 16 -7.109 1.361 -2.398 1.00 0.00 C ATOM 278 CG1 VAL A 16 -5.833 0.761 -1.822 1.00 0.00 C ATOM 279 CG2 VAL A 16 -8.130 0.274 -2.710 1.00 0.00 C ATOM 0 H VAL A 16 -5.732 2.803 -0.862 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.439 2.998 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.869 1.863 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.429 0.027 -2.519 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.100 1.551 -1.661 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.056 0.274 -0.872 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.695 -0.445 -3.404 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.412 -0.236 -1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -9.015 0.724 -3.161 1.00 0.00 H new ATOM 289 N PRO A 17 -9.638 1.967 -0.004 1.00 0.00 N ATOM 290 CA PRO A 17 -10.407 1.264 1.014 1.00 0.00 C ATOM 291 C PRO A 17 -10.601 -0.202 0.644 1.00 0.00 C ATOM 292 O PRO A 17 -11.240 -0.526 -0.360 1.00 0.00 O ATOM 293 CB PRO A 17 -11.747 2.005 1.041 1.00 0.00 C ATOM 294 CG PRO A 17 -11.831 2.712 -0.269 1.00 0.00 C ATOM 295 CD PRO A 17 -10.419 3.002 -0.686 1.00 0.00 C ATOM 0 HA PRO A 17 -9.909 1.259 1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -12.578 1.311 1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -11.791 2.709 1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -12.336 2.094 -1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -12.406 3.634 -0.177 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.301 2.945 -1.768 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.109 4.002 -0.384 1.00 0.00 H new ATOM 303 N ILE A 18 -10.069 -1.087 1.472 1.00 0.00 N ATOM 304 CA ILE A 18 -10.096 -2.520 1.188 1.00 0.00 C ATOM 305 C ILE A 18 -11.371 -3.168 1.707 1.00 0.00 C ATOM 306 O ILE A 18 -11.392 -4.340 2.084 1.00 0.00 O ATOM 307 CB ILE A 18 -8.867 -3.248 1.773 1.00 0.00 C ATOM 308 CG1 ILE A 18 -8.784 -3.040 3.291 1.00 0.00 C ATOM 309 CG2 ILE A 18 -7.593 -2.763 1.091 1.00 0.00 C ATOM 310 CD1 ILE A 18 -7.623 -3.757 3.942 1.00 0.00 C ATOM 0 H ILE A 18 -9.611 -0.841 2.350 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.068 -2.619 0.103 1.00 0.00 H new ATOM 0 HB ILE A 18 -8.975 -4.316 1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -8.702 -1.973 3.498 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -9.713 -3.383 3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.734 -3.284 1.513 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.652 -2.967 0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -7.481 -1.691 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.631 -3.563 5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -7.713 -4.829 3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -6.687 -3.397 3.515 1.00 0.00 H new ATOM 322 N LYS A 19 -12.434 -2.395 1.696 1.00 0.00 N ATOM 323 CA LYS A 19 -13.741 -2.878 2.111 1.00 0.00 C ATOM 324 C LYS A 19 -14.593 -3.162 0.881 1.00 0.00 C ATOM 325 O LYS A 19 -15.664 -3.765 0.965 1.00 0.00 O ATOM 326 CB LYS A 19 -14.423 -1.856 3.022 1.00 0.00 C ATOM 327 CG LYS A 19 -13.708 -1.668 4.352 1.00 0.00 C ATOM 328 CD LYS A 19 -14.378 -0.602 5.204 1.00 0.00 C ATOM 329 CE LYS A 19 -13.714 -0.474 6.569 1.00 0.00 C ATOM 330 NZ LYS A 19 -12.279 -0.092 6.467 1.00 0.00 N ATOM 0 H LYS A 19 -12.422 -1.418 1.402 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.620 -3.802 2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.476 -0.897 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.449 -2.174 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.695 -2.613 4.895 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.670 -1.390 4.171 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.336 0.357 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.432 -0.848 5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.245 0.272 7.160 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.798 -1.421 7.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.916 0.147 7.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.735 -0.888 6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.183 0.732 5.840 1.00 0.00 H new ATOM 344 N ARG A 20 -14.090 -2.727 -0.264 1.00 0.00 N ATOM 345 CA ARG A 20 -14.747 -2.968 -1.538 1.00 0.00 C ATOM 346 C ARG A 20 -14.514 -4.406 -1.986 1.00 0.00 C ATOM 347 O ARG A 20 -13.409 -4.932 -1.842 1.00 0.00 O ATOM 348 CB ARG A 20 -14.224 -1.993 -2.597 1.00 0.00 C ATOM 349 CG ARG A 20 -12.710 -2.001 -2.752 1.00 0.00 C ATOM 350 CD ARG A 20 -12.242 -0.944 -3.742 1.00 0.00 C ATOM 351 NE ARG A 20 -12.689 0.397 -3.367 1.00 0.00 N ATOM 352 CZ ARG A 20 -12.370 1.507 -4.033 1.00 0.00 C ATOM 353 NH1 ARG A 20 -11.568 1.452 -5.090 1.00 0.00 N ATOM 354 NH2 ARG A 20 -12.849 2.676 -3.631 1.00 0.00 N ATOM 0 H ARG A 20 -13.220 -2.200 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 20 -15.818 -2.808 -1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -14.679 -2.237 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -14.547 -0.985 -2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.244 -1.824 -1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.383 -2.985 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.154 -0.960 -3.801 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.619 -1.187 -4.736 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.283 0.489 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.191 0.556 -5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.329 2.306 -5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.459 2.724 -2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.607 3.528 -4.138 1.00 0.00 H new ATOM 368 N PRO A 21 -15.553 -5.063 -2.520 1.00 0.00 N ATOM 369 CA PRO A 21 -15.455 -6.442 -3.005 1.00 0.00 C ATOM 370 C PRO A 21 -14.708 -6.527 -4.335 1.00 0.00 C ATOM 371 O PRO A 21 -15.296 -6.818 -5.381 1.00 0.00 O ATOM 372 CB PRO A 21 -16.918 -6.858 -3.172 1.00 0.00 C ATOM 373 CG PRO A 21 -17.638 -5.587 -3.456 1.00 0.00 C ATOM 374 CD PRO A 21 -16.911 -4.512 -2.693 1.00 0.00 C ATOM 0 HA PRO A 21 -14.896 -7.085 -2.326 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -17.037 -7.572 -3.987 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -17.300 -7.337 -2.270 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -17.641 -5.372 -4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -18.680 -5.651 -3.141 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -16.894 -3.572 -3.244 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -17.387 -4.311 -1.733 1.00 0.00 H new ATOM 382 N SER A 22 -13.414 -6.276 -4.285 1.00 0.00 N ATOM 383 CA SER A 22 -12.581 -6.289 -5.469 1.00 0.00 C ATOM 384 C SER A 22 -11.388 -7.211 -5.243 1.00 0.00 C ATOM 385 O SER A 22 -11.271 -8.223 -5.965 1.00 0.00 O ATOM 386 CB SER A 22 -12.118 -4.864 -5.797 1.00 0.00 C ATOM 387 OG SER A 22 -11.478 -4.798 -7.061 1.00 0.00 O ATOM 388 OXT SER A 22 -10.598 -6.944 -4.310 1.00 0.00 O ATOM 0 H SER A 22 -12.913 -6.058 -3.424 1.00 0.00 H new ATOM 0 HA SER A 22 -13.154 -6.665 -6.317 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.976 -4.192 -5.788 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.433 -4.517 -5.024 1.00 0.00 H new ATOM 0 HG SER A 22 -11.198 -3.876 -7.238 1.00 0.00 H new TER 394 SER A 22