USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 195 hydrogens (2 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.108) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.58!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.130 -10.495 -6.801 1.00 0.00 N ATOM 2 CA ALA A 1 11.323 -9.271 -6.561 1.00 0.00 C ATOM 3 C ALA A 1 10.266 -9.516 -5.488 1.00 0.00 C ATOM 4 O ALA A 1 9.066 -9.456 -5.759 1.00 0.00 O ATOM 5 CB ALA A 1 10.668 -8.810 -7.855 1.00 0.00 C ATOM 0 H1 ALA A 1 12.842 -10.303 -7.535 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.607 -10.774 -5.920 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.507 -11.265 -7.116 1.00 0.00 H new ATOM 0 HA ALA A 1 11.991 -8.486 -6.206 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.080 -7.912 -7.665 1.00 0.00 H new ATOM 0 HB2 ALA A 1 11.438 -8.590 -8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.016 -9.598 -8.234 1.00 0.00 H new ATOM 13 N LYS A 2 10.720 -9.792 -4.270 1.00 0.00 N ATOM 14 CA LYS A 2 9.813 -10.046 -3.157 1.00 0.00 C ATOM 15 C LYS A 2 9.655 -8.804 -2.286 1.00 0.00 C ATOM 16 O LYS A 2 9.418 -8.903 -1.082 1.00 0.00 O ATOM 17 CB LYS A 2 10.325 -11.213 -2.311 1.00 0.00 C ATOM 18 CG LYS A 2 9.224 -11.956 -1.570 1.00 0.00 C ATOM 19 CD LYS A 2 9.355 -11.794 -0.064 1.00 0.00 C ATOM 20 CE LYS A 2 10.316 -12.814 0.525 1.00 0.00 C ATOM 21 NZ LYS A 2 11.672 -12.240 0.742 1.00 0.00 N ATOM 0 H LYS A 2 11.710 -9.845 -4.029 1.00 0.00 H new ATOM 0 HA LYS A 2 8.838 -10.304 -3.570 1.00 0.00 H new ATOM 0 HB2 LYS A 2 10.854 -11.914 -2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.049 -10.837 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.252 -11.584 -1.893 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.262 -13.015 -1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.705 -10.788 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.376 -11.904 0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.921 -13.180 1.473 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.388 -13.672 -0.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 12.241 -12.899 1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 12.135 -12.086 -0.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.589 -11.333 1.244 1.00 0.00 H new ATOM 35 N LYS A 3 9.786 -7.633 -2.902 1.00 0.00 N ATOM 36 CA LYS A 3 9.656 -6.372 -2.181 1.00 0.00 C ATOM 37 C LYS A 3 8.388 -5.648 -2.581 1.00 0.00 C ATOM 38 O LYS A 3 8.343 -4.418 -2.618 1.00 0.00 O ATOM 39 CB LYS A 3 10.878 -5.483 -2.420 1.00 0.00 C ATOM 40 CG LYS A 3 11.449 -4.880 -1.147 1.00 0.00 C ATOM 41 CD LYS A 3 12.862 -4.362 -1.363 1.00 0.00 C ATOM 42 CE LYS A 3 13.512 -3.953 -0.051 1.00 0.00 C ATOM 43 NZ LYS A 3 14.414 -2.780 -0.218 1.00 0.00 N ATOM 0 H LYS A 3 9.982 -7.531 -3.898 1.00 0.00 H new ATOM 0 HA LYS A 3 9.597 -6.598 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.653 -6.070 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.604 -4.678 -3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.809 -4.065 -0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.452 -5.631 -0.357 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.464 -5.133 -1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.838 -3.508 -2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.738 -3.714 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.080 -4.793 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.837 -2.534 0.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.168 -3.015 -0.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.868 -1.970 -0.576 1.00 0.00 H new ATOM 57 N VAL A 4 7.337 -6.420 -2.813 1.00 0.00 N ATOM 58 CA VAL A 4 6.041 -5.845 -3.133 1.00 0.00 C ATOM 59 C VAL A 4 5.540 -5.102 -1.900 1.00 0.00 C ATOM 60 O VAL A 4 4.587 -4.324 -1.953 1.00 0.00 O ATOM 61 CB VAL A 4 5.016 -6.921 -3.540 1.00 0.00 C ATOM 62 CG1 VAL A 4 3.716 -6.277 -3.996 1.00 0.00 C ATOM 63 CG2 VAL A 4 5.586 -7.817 -4.629 1.00 0.00 C ATOM 0 H VAL A 4 7.356 -7.439 -2.786 1.00 0.00 H new ATOM 0 HA VAL A 4 6.155 -5.171 -3.982 1.00 0.00 H new ATOM 0 HB VAL A 4 4.801 -7.539 -2.668 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.005 -7.053 -4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.299 -5.683 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.910 -5.633 -4.853 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.848 -8.571 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.832 -7.215 -5.504 1.00 0.00 H new ATOM 0 HG23 VAL A 4 6.487 -8.308 -4.261 1.00 0.00 H new ATOM 73 N PHE A 5 6.231 -5.362 -0.789 1.00 0.00 N ATOM 74 CA PHE A 5 5.950 -4.761 0.501 1.00 0.00 C ATOM 75 C PHE A 5 5.689 -3.269 0.387 1.00 0.00 C ATOM 76 O PHE A 5 4.954 -2.688 1.185 1.00 0.00 O ATOM 77 CB PHE A 5 7.144 -5.029 1.421 1.00 0.00 C ATOM 78 CG PHE A 5 6.925 -4.605 2.845 1.00 0.00 C ATOM 79 CD1 PHE A 5 7.165 -3.298 3.238 1.00 0.00 C ATOM 80 CD2 PHE A 5 6.479 -5.513 3.792 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.966 -2.905 4.548 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.278 -5.126 5.104 1.00 0.00 C ATOM 83 CZ PHE A 5 6.522 -3.820 5.482 1.00 0.00 C ATOM 0 H PHE A 5 7.017 -6.011 -0.768 1.00 0.00 H new ATOM 0 HA PHE A 5 5.043 -5.205 0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.373 -6.094 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.017 -4.508 1.028 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.512 -2.578 2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.286 -6.535 3.502 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.158 -1.883 4.841 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.931 -5.844 5.832 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.366 -3.515 6.506 1.00 0.00 H new ATOM 93 N LYS A 6 6.290 -2.665 -0.613 1.00 0.00 N ATOM 94 CA LYS A 6 6.127 -1.238 -0.856 1.00 0.00 C ATOM 95 C LYS A 6 4.711 -0.948 -1.329 1.00 0.00 C ATOM 96 O LYS A 6 4.080 0.011 -0.884 1.00 0.00 O ATOM 97 CB LYS A 6 7.143 -0.749 -1.890 1.00 0.00 C ATOM 98 CG LYS A 6 7.727 0.617 -1.568 1.00 0.00 C ATOM 99 CD LYS A 6 6.695 1.722 -1.738 1.00 0.00 C ATOM 100 CE LYS A 6 6.606 2.599 -0.499 1.00 0.00 C ATOM 101 NZ LYS A 6 5.706 3.767 -0.709 1.00 0.00 N ATOM 0 H LYS A 6 6.901 -3.138 -1.279 1.00 0.00 H new ATOM 0 HA LYS A 6 6.304 -0.704 0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.954 -1.474 -1.962 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.663 -0.709 -2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.100 0.621 -0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.580 0.811 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.956 2.335 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.719 1.281 -1.944 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.242 2.006 0.340 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.602 2.952 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.672 4.340 0.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.067 4.347 -1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.749 3.431 -0.939 1.00 0.00 H new ATOM 115 N ARG A 7 4.210 -1.794 -2.221 1.00 0.00 N ATOM 116 CA ARG A 7 2.859 -1.638 -2.735 1.00 0.00 C ATOM 117 C ARG A 7 1.853 -1.784 -1.602 1.00 0.00 C ATOM 118 O ARG A 7 0.795 -1.155 -1.610 1.00 0.00 O ATOM 119 CB ARG A 7 2.575 -2.672 -3.825 1.00 0.00 C ATOM 120 CG ARG A 7 3.297 -2.392 -5.133 1.00 0.00 C ATOM 121 CD ARG A 7 2.470 -1.504 -6.048 1.00 0.00 C ATOM 122 NE ARG A 7 3.196 -1.141 -7.262 1.00 0.00 N ATOM 123 CZ ARG A 7 4.120 -0.184 -7.316 1.00 0.00 C ATOM 124 NH1 ARG A 7 4.432 0.510 -6.228 1.00 0.00 N ATOM 125 NH2 ARG A 7 4.733 0.081 -8.461 1.00 0.00 N ATOM 0 H ARG A 7 4.719 -2.592 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 7 2.766 -0.643 -3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.866 -3.658 -3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.502 -2.705 -4.012 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.254 -1.912 -4.926 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.515 -3.333 -5.638 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.548 -2.020 -6.318 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.184 -0.599 -5.513 1.00 0.00 H new ATOM 0 HE ARG A 7 2.983 -1.651 -8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.963 0.311 -5.344 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.141 1.242 -6.276 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.497 -0.448 -9.300 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.441 0.814 -8.503 1.00 0.00 H new ATOM 139 N LEU A 8 2.197 -2.614 -0.619 1.00 0.00 N ATOM 140 CA LEU A 8 1.330 -2.833 0.528 1.00 0.00 C ATOM 141 C LEU A 8 1.182 -1.546 1.327 1.00 0.00 C ATOM 142 O LEU A 8 0.093 -1.219 1.800 1.00 0.00 O ATOM 143 CB LEU A 8 1.888 -3.948 1.417 1.00 0.00 C ATOM 144 CG LEU A 8 0.849 -4.948 1.930 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.374 -6.371 1.818 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.468 -4.631 3.369 1.00 0.00 C ATOM 0 H LEU A 8 3.069 -3.143 -0.597 1.00 0.00 H new ATOM 0 HA LEU A 8 0.348 -3.138 0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.648 -4.492 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.387 -3.494 2.273 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.044 -4.863 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.621 -7.067 2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.595 -6.596 0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.283 -6.471 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.272 -5.352 3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.354 -4.687 4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.048 -3.627 3.421 1.00 0.00 H new ATOM 158 N GLU A 9 2.281 -0.809 1.463 1.00 0.00 N ATOM 159 CA GLU A 9 2.259 0.451 2.191 1.00 0.00 C ATOM 160 C GLU A 9 1.460 1.487 1.414 1.00 0.00 C ATOM 161 O GLU A 9 0.810 2.353 1.998 1.00 0.00 O ATOM 162 CB GLU A 9 3.681 0.955 2.438 1.00 0.00 C ATOM 163 CG GLU A 9 4.369 0.282 3.614 1.00 0.00 C ATOM 164 CD GLU A 9 5.351 1.199 4.317 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.923 2.268 4.801 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.548 0.848 4.384 1.00 0.00 O ATOM 0 H GLU A 9 3.192 -1.063 1.080 1.00 0.00 H new ATOM 0 HA GLU A 9 1.781 0.286 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.276 0.794 1.539 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.651 2.031 2.612 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.616 -0.054 4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.894 -0.606 3.263 1.00 0.00 H new ATOM 173 N LYS A 10 1.498 1.378 0.089 1.00 0.00 N ATOM 174 CA LYS A 10 0.761 2.293 -0.767 1.00 0.00 C ATOM 175 C LYS A 10 -0.734 2.030 -0.636 1.00 0.00 C ATOM 176 O LYS A 10 -1.549 2.945 -0.744 1.00 0.00 O ATOM 177 CB LYS A 10 1.201 2.137 -2.226 1.00 0.00 C ATOM 178 CG LYS A 10 2.067 3.284 -2.725 1.00 0.00 C ATOM 179 CD LYS A 10 1.634 3.752 -4.106 1.00 0.00 C ATOM 180 CE LYS A 10 2.798 4.343 -4.885 1.00 0.00 C ATOM 181 NZ LYS A 10 2.399 5.563 -5.639 1.00 0.00 N ATOM 0 H LYS A 10 2.031 0.666 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 10 0.972 3.315 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.752 1.203 -2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.316 2.059 -2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.009 4.116 -2.023 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.109 2.966 -2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.213 2.913 -4.660 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.845 4.497 -4.008 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.607 4.590 -4.197 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.186 3.598 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.221 5.935 -6.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.645 5.323 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.053 6.284 -4.974 1.00 0.00 H new ATOM 195 N LEU A 11 -1.083 0.769 -0.389 1.00 0.00 N ATOM 196 CA LEU A 11 -2.478 0.385 -0.227 1.00 0.00 C ATOM 197 C LEU A 11 -3.061 1.029 1.024 1.00 0.00 C ATOM 198 O LEU A 11 -4.227 1.422 1.045 1.00 0.00 O ATOM 199 CB LEU A 11 -2.607 -1.138 -0.148 1.00 0.00 C ATOM 200 CG LEU A 11 -3.767 -1.731 -0.951 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.350 -3.037 -1.609 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.979 -1.947 -0.056 1.00 0.00 C ATOM 0 H LEU A 11 -0.419 0.000 -0.297 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.037 0.736 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.677 -1.585 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.725 -1.424 0.897 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.039 -1.024 -1.735 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.188 -3.443 -2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.512 -2.854 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.050 -3.751 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.794 -2.369 -0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.719 -2.634 0.750 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.293 -0.993 0.368 1.00 0.00 H new ATOM 214 N PHE A 12 -2.239 1.146 2.064 1.00 0.00 N ATOM 215 CA PHE A 12 -2.679 1.757 3.310 1.00 0.00 C ATOM 216 C PHE A 12 -2.976 3.233 3.092 1.00 0.00 C ATOM 217 O PHE A 12 -3.951 3.766 3.621 1.00 0.00 O ATOM 218 CB PHE A 12 -1.616 1.586 4.397 1.00 0.00 C ATOM 219 CG PHE A 12 -2.045 2.097 5.743 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.000 3.452 6.030 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.494 1.223 6.720 1.00 0.00 C ATOM 222 CE1 PHE A 12 -2.393 3.925 7.268 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.888 1.690 7.959 1.00 0.00 C ATOM 224 CZ PHE A 12 -2.838 3.043 8.233 1.00 0.00 C ATOM 0 H PHE A 12 -1.270 0.827 2.067 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.591 1.258 3.638 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.363 0.529 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.709 2.108 4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.654 4.146 5.278 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.536 0.164 6.510 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.352 4.983 7.480 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.235 0.998 8.712 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.146 3.411 9.201 1.00 0.00 H new ATOM 234 N SER A 13 -2.137 3.886 2.294 1.00 0.00 N ATOM 235 CA SER A 13 -2.324 5.297 1.992 1.00 0.00 C ATOM 236 C SER A 13 -3.626 5.497 1.227 1.00 0.00 C ATOM 237 O SER A 13 -4.276 6.535 1.345 1.00 0.00 O ATOM 238 CB SER A 13 -1.143 5.833 1.180 1.00 0.00 C ATOM 239 OG SER A 13 -0.560 6.960 1.812 1.00 0.00 O ATOM 0 H SER A 13 -1.325 3.461 1.847 1.00 0.00 H new ATOM 0 HA SER A 13 -2.376 5.851 2.929 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.394 5.050 1.062 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.479 6.106 0.180 1.00 0.00 H new ATOM 0 HG SER A 13 0.193 7.283 1.275 1.00 0.00 H new ATOM 245 N LYS A 14 -4.008 4.486 0.450 1.00 0.00 N ATOM 246 CA LYS A 14 -5.239 4.544 -0.323 1.00 0.00 C ATOM 247 C LYS A 14 -6.445 4.582 0.607 1.00 0.00 C ATOM 248 O LYS A 14 -7.460 5.205 0.300 1.00 0.00 O ATOM 249 CB LYS A 14 -5.339 3.340 -1.262 1.00 0.00 C ATOM 250 CG LYS A 14 -5.973 3.667 -2.606 1.00 0.00 C ATOM 251 CD LYS A 14 -7.334 3.005 -2.761 1.00 0.00 C ATOM 252 CE LYS A 14 -7.522 2.430 -4.157 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.699 0.952 -4.130 1.00 0.00 N ATOM 0 H LYS A 14 -3.481 3.619 0.341 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.227 5.454 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.340 2.936 -1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.922 2.558 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.080 4.747 -2.705 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.314 3.337 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.439 2.210 -2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.119 3.734 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.392 2.891 -4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.658 2.681 -4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.824 0.600 -5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.859 0.509 -3.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.538 0.713 -3.564 1.00 0.00 H new ATOM 267 N ILE A 15 -6.321 3.917 1.754 1.00 0.00 N ATOM 268 CA ILE A 15 -7.399 3.886 2.732 1.00 0.00 C ATOM 269 C ILE A 15 -7.642 5.275 3.308 1.00 0.00 C ATOM 270 O ILE A 15 -8.777 5.644 3.609 1.00 0.00 O ATOM 271 CB ILE A 15 -7.092 2.907 3.883 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.692 1.539 3.325 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.296 2.777 4.805 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.371 0.520 4.397 1.00 0.00 C ATOM 0 H ILE A 15 -5.487 3.395 2.025 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.294 3.544 2.212 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.257 3.301 4.462 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.502 1.158 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.823 1.659 2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.063 2.082 5.612 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.540 3.753 5.225 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.149 2.402 4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.096 -0.425 3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.540 0.880 5.004 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.245 0.371 5.030 1.00 0.00 H new ATOM 286 N GLN A 16 -6.568 6.045 3.452 1.00 0.00 N ATOM 287 CA GLN A 16 -6.667 7.398 3.983 1.00 0.00 C ATOM 288 C GLN A 16 -7.388 8.307 2.993 1.00 0.00 C ATOM 289 O GLN A 16 -8.087 9.241 3.386 1.00 0.00 O ATOM 290 CB GLN A 16 -5.274 7.953 4.292 1.00 0.00 C ATOM 291 CG GLN A 16 -5.077 8.322 5.753 1.00 0.00 C ATOM 292 CD GLN A 16 -4.771 7.117 6.621 1.00 0.00 C ATOM 293 OE1 GLN A 16 -3.664 6.580 6.590 1.00 0.00 O ATOM 294 NE2 GLN A 16 -5.754 6.686 7.403 1.00 0.00 N ATOM 0 H GLN A 16 -5.621 5.755 3.209 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.243 7.364 4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.526 7.213 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.099 8.835 3.676 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.262 9.041 5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.976 8.814 6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.656 7.162 7.397 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.607 5.879 8.010 1.00 0.00 H new ATOM 303 N ASN A 17 -7.216 8.020 1.707 1.00 0.00 N ATOM 304 CA ASN A 17 -7.854 8.803 0.657 1.00 0.00 C ATOM 305 C ASN A 17 -9.346 8.497 0.592 1.00 0.00 C ATOM 306 O ASN A 17 -10.151 9.353 0.226 1.00 0.00 O ATOM 307 CB ASN A 17 -7.200 8.512 -0.695 1.00 0.00 C ATOM 308 CG ASN A 17 -7.390 9.643 -1.685 1.00 0.00 C ATOM 309 OD1 ASN A 17 -6.543 10.529 -1.804 1.00 0.00 O ATOM 310 ND2 ASN A 17 -8.507 9.619 -2.404 1.00 0.00 N ATOM 0 H ASN A 17 -6.639 7.250 1.367 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.725 9.860 0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.134 8.336 -0.549 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.621 7.596 -1.109 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.690 10.354 -3.087 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.182 8.866 -2.273 1.00 0.00 H new ATOM 317 N TRP A 18 -9.708 7.269 0.951 1.00 0.00 N ATOM 318 CA TRP A 18 -11.103 6.848 0.936 1.00 0.00 C ATOM 319 C TRP A 18 -11.817 7.290 2.211 1.00 0.00 C ATOM 320 O TRP A 18 -13.026 7.522 2.208 1.00 0.00 O ATOM 321 CB TRP A 18 -11.197 5.328 0.779 1.00 0.00 C ATOM 322 CG TRP A 18 -11.979 4.904 -0.427 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.299 4.558 -0.468 1.00 0.00 C ATOM 324 CD2 TRP A 18 -11.489 4.780 -1.767 1.00 0.00 C ATOM 325 NE1 TRP A 18 -13.660 4.227 -1.751 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.567 4.355 -2.567 1.00 0.00 C ATOM 327 CE3 TRP A 18 -10.245 4.987 -2.369 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -12.437 4.135 -3.936 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -10.117 4.768 -3.728 1.00 0.00 C ATOM 330 CH2 TRP A 18 -11.208 4.346 -4.498 1.00 0.00 C ATOM 0 H TRP A 18 -9.054 6.548 1.256 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.593 7.322 0.086 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.191 4.913 0.715 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.660 4.906 1.671 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.962 4.546 0.384 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -14.591 3.934 -2.048 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -9.398 5.312 -1.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -13.276 3.809 -4.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -9.160 4.925 -4.204 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -11.076 4.184 -5.558 1.00 0.00 H new ATOM 341 N LYS A 19 -11.062 7.404 3.300 1.00 0.00 N ATOM 342 CA LYS A 19 -11.625 7.818 4.580 1.00 0.00 C ATOM 343 C LYS A 19 -12.259 9.202 4.473 1.00 0.00 C ATOM 344 O LYS A 19 -11.561 10.214 4.419 1.00 0.00 O ATOM 345 CB LYS A 19 -10.542 7.823 5.660 1.00 0.00 C ATOM 346 CG LYS A 19 -10.384 6.488 6.369 1.00 0.00 C ATOM 347 CD LYS A 19 -11.416 6.319 7.472 1.00 0.00 C ATOM 348 CE LYS A 19 -12.590 5.471 7.012 1.00 0.00 C ATOM 349 NZ LYS A 19 -13.088 4.578 8.095 1.00 0.00 N ATOM 0 H LYS A 19 -10.060 7.216 3.321 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.400 7.103 4.856 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.590 8.099 5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.779 8.591 6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.485 5.677 5.647 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.382 6.416 6.792 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.949 5.855 8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.775 7.298 7.789 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.398 6.121 6.677 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -12.289 4.869 6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.889 4.016 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -12.324 3.940 8.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.399 5.153 8.904 1.00 0.00 H new HETATM 363 N NH2 A 20 -13.586 9.241 4.444 1.00 0.00 N TER 366 NH2 A 20