USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 VAL N :NH3+ -162:sc= -0.0391 (180deg=-0.671) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.682 -0.906 -0.253 1.00 0.00 N ATOM 2 CA VAL A 1 2.333 -0.534 -1.504 1.00 0.00 C ATOM 3 C VAL A 1 2.194 -1.638 -2.545 1.00 0.00 C ATOM 4 O VAL A 1 2.095 -1.369 -3.742 1.00 0.00 O ATOM 5 CB VAL A 1 3.827 -0.229 -1.290 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.488 0.151 -2.607 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.003 0.875 -0.259 1.00 0.00 C ATOM 0 H1 VAL A 1 1.521 -0.054 0.321 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.771 -1.363 -0.458 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.290 -1.567 0.272 1.00 0.00 H new ATOM 0 HA VAL A 1 1.835 0.366 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 1 4.313 -1.129 -0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.543 0.363 -2.436 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.393 -0.674 -3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.001 1.036 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.065 1.077 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 1 3.503 1.780 -0.606 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.567 0.560 0.689 1.00 0.00 H new ATOM 17 N SER A 2 2.188 -2.884 -2.081 1.00 0.00 N ATOM 18 CA SER A 2 2.065 -4.031 -2.973 1.00 0.00 C ATOM 19 C SER A 2 0.610 -4.258 -3.369 1.00 0.00 C ATOM 20 O SER A 2 0.321 -4.920 -4.366 1.00 0.00 O ATOM 21 CB SER A 2 2.625 -5.287 -2.302 1.00 0.00 C ATOM 22 OG SER A 2 1.604 -6.007 -1.634 1.00 0.00 O ATOM 0 H SER A 2 2.267 -3.125 -1.093 1.00 0.00 H new ATOM 0 HA SER A 2 2.640 -3.822 -3.875 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.094 -5.925 -3.051 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.402 -5.007 -1.591 1.00 0.00 H new ATOM 0 HG SER A 2 1.987 -6.806 -1.215 1.00 0.00 H new ATOM 28 N VAL A 3 -0.305 -3.704 -2.579 1.00 0.00 N ATOM 29 CA VAL A 3 -1.732 -3.844 -2.846 1.00 0.00 C ATOM 30 C VAL A 3 -2.197 -2.835 -3.889 1.00 0.00 C ATOM 31 O VAL A 3 -3.246 -3.007 -4.511 1.00 0.00 O ATOM 32 CB VAL A 3 -2.563 -3.660 -1.563 1.00 0.00 C ATOM 33 CG1 VAL A 3 -4.033 -3.942 -1.834 1.00 0.00 C ATOM 34 CG2 VAL A 3 -2.036 -4.558 -0.453 1.00 0.00 C ATOM 0 H VAL A 3 -0.083 -3.154 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.886 -4.853 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.470 -2.624 -1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.605 -3.807 -0.916 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.401 -3.254 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.148 -4.967 -2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.635 -4.415 0.446 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.097 -5.600 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.997 -4.303 -0.241 1.00 0.00 H new ATOM 44 N ASP A 4 -1.410 -1.781 -4.077 1.00 0.00 N ATOM 45 CA ASP A 4 -1.740 -0.743 -5.047 1.00 0.00 C ATOM 46 C ASP A 4 -1.764 -1.311 -6.463 1.00 0.00 C ATOM 47 O ASP A 4 -2.737 -1.160 -7.202 1.00 0.00 O ATOM 48 CB ASP A 4 -0.733 0.404 -4.961 1.00 0.00 C ATOM 49 CG ASP A 4 -0.582 1.142 -6.277 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.600 1.652 -6.792 1.00 0.00 O ATOM 51 OD2 ASP A 4 0.554 1.211 -6.791 1.00 0.00 O ATOM 0 H ASP A 4 -0.539 -1.623 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.733 -0.362 -4.811 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.050 1.105 -4.189 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.236 0.010 -4.655 1.00 0.00 H new ATOM 56 N PRO A 5 -0.667 -1.978 -6.852 1.00 0.00 N ATOM 57 CA PRO A 5 -0.537 -2.580 -8.182 1.00 0.00 C ATOM 58 C PRO A 5 -1.454 -3.785 -8.364 1.00 0.00 C ATOM 59 O PRO A 5 -1.552 -4.343 -9.457 1.00 0.00 O ATOM 60 CB PRO A 5 0.930 -3.012 -8.234 1.00 0.00 C ATOM 61 CG PRO A 5 1.318 -3.207 -6.809 1.00 0.00 C ATOM 62 CD PRO A 5 0.530 -2.195 -6.023 1.00 0.00 C ATOM 0 HA PRO A 5 -0.819 -1.886 -8.973 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.052 -3.931 -8.807 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.549 -2.254 -8.713 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.091 -4.221 -6.478 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.389 -3.059 -6.672 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.271 -2.569 -5.032 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.092 -1.272 -5.879 1.00 0.00 H new ATOM 70 N PHE A 6 -2.125 -4.181 -7.288 1.00 0.00 N ATOM 71 CA PHE A 6 -3.034 -5.320 -7.329 1.00 0.00 C ATOM 72 C PHE A 6 -4.481 -4.868 -7.159 1.00 0.00 C ATOM 73 O PHE A 6 -5.409 -5.674 -7.237 1.00 0.00 O ATOM 74 CB PHE A 6 -2.672 -6.329 -6.237 1.00 0.00 C ATOM 75 CG PHE A 6 -1.792 -7.446 -6.721 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.325 -8.504 -7.440 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.432 -7.439 -6.457 1.00 0.00 C ATOM 78 CE1 PHE A 6 -1.518 -9.533 -7.888 1.00 0.00 C ATOM 79 CE2 PHE A 6 0.380 -8.465 -6.902 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.164 -9.514 -7.617 1.00 0.00 C ATOM 0 H PHE A 6 -2.056 -3.729 -6.376 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.933 -5.798 -8.304 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.168 -5.807 -5.423 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.589 -6.752 -5.825 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.384 -8.525 -7.653 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.001 -6.622 -5.897 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.946 -10.351 -8.449 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.439 -8.447 -6.691 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.468 -10.318 -7.964 1.00 0.00 H new ATOM 90 N TYR A 7 -4.667 -3.573 -6.926 1.00 0.00 N ATOM 91 CA TYR A 7 -6.000 -3.013 -6.742 1.00 0.00 C ATOM 92 C TYR A 7 -6.864 -3.245 -7.978 1.00 0.00 C ATOM 93 O TYR A 7 -7.984 -3.745 -7.879 1.00 0.00 O ATOM 94 CB TYR A 7 -5.910 -1.515 -6.443 1.00 0.00 C ATOM 95 CG TYR A 7 -6.118 -1.175 -4.985 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.109 -1.803 -4.240 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.325 -0.226 -4.352 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.304 -1.495 -2.907 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.512 0.087 -3.019 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.503 -0.550 -2.301 1.00 0.00 C ATOM 101 OH TYR A 7 -6.693 -0.240 -0.974 1.00 0.00 O ATOM 0 H TYR A 7 -3.911 -2.892 -6.860 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.465 -3.519 -5.896 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.933 -1.149 -6.757 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.655 -0.989 -7.040 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.737 -2.544 -4.711 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.549 0.276 -4.911 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.080 -1.992 -2.343 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.886 0.826 -2.542 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.045 0.443 -0.702 1.00 0.00 H new ATOM 111 N GLU A 8 -6.334 -2.879 -9.140 1.00 0.00 N ATOM 112 CA GLU A 8 -7.056 -3.047 -10.395 1.00 0.00 C ATOM 113 C GLU A 8 -7.239 -4.525 -10.724 1.00 0.00 C ATOM 114 O GLU A 8 -8.119 -4.895 -11.501 1.00 0.00 O ATOM 115 CB GLU A 8 -6.312 -2.348 -11.535 1.00 0.00 C ATOM 116 CG GLU A 8 -5.694 -1.019 -11.135 1.00 0.00 C ATOM 117 CD GLU A 8 -5.238 -0.204 -12.329 1.00 0.00 C ATOM 118 OE1 GLU A 8 -4.116 -0.448 -12.821 1.00 0.00 O ATOM 119 OE2 GLU A 8 -6.003 0.678 -12.773 1.00 0.00 O ATOM 0 H GLU A 8 -5.407 -2.464 -9.239 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.041 -2.593 -10.281 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.527 -3.008 -11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.003 -2.183 -12.361 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.421 -0.442 -10.563 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.843 -1.201 -10.478 1.00 0.00 H new ATOM 126 N MET A 9 -6.401 -5.366 -10.127 1.00 0.00 N ATOM 127 CA MET A 9 -6.471 -6.805 -10.355 1.00 0.00 C ATOM 128 C MET A 9 -7.577 -7.436 -9.515 1.00 0.00 C ATOM 129 O MET A 9 -8.408 -8.187 -10.027 1.00 0.00 O ATOM 130 CB MET A 9 -5.128 -7.461 -10.027 1.00 0.00 C ATOM 131 CG MET A 9 -3.928 -6.663 -10.511 1.00 0.00 C ATOM 132 SD MET A 9 -3.863 -6.527 -12.308 1.00 0.00 S ATOM 133 CE MET A 9 -2.100 -6.352 -12.571 1.00 0.00 C ATOM 0 H MET A 9 -5.666 -5.076 -9.482 1.00 0.00 H new ATOM 0 HA MET A 9 -6.700 -6.970 -11.408 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.053 -7.596 -8.948 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.099 -8.454 -10.476 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.961 -5.664 -10.076 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.014 -7.136 -10.153 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.899 -6.257 -13.638 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.741 -5.462 -12.053 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.585 -7.230 -12.182 1.00 0.00 H new ATOM 143 N LEU A 10 -7.581 -7.127 -8.223 1.00 0.00 N ATOM 144 CA LEU A 10 -8.585 -7.664 -7.311 1.00 0.00 C ATOM 145 C LEU A 10 -9.929 -6.972 -7.512 1.00 0.00 C ATOM 146 O LEU A 10 -10.981 -7.610 -7.464 1.00 0.00 O ATOM 147 CB LEU A 10 -8.126 -7.499 -5.861 1.00 0.00 C ATOM 148 CG LEU A 10 -6.712 -7.988 -5.545 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.045 -7.072 -4.531 1.00 0.00 C ATOM 150 CD2 LEU A 10 -6.745 -9.420 -5.032 1.00 0.00 C ATOM 0 H LEU A 10 -6.900 -6.507 -7.783 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.707 -8.725 -7.529 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.191 -6.443 -5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.826 -8.031 -5.217 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.127 -7.966 -6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.040 -7.436 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.987 -6.062 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.629 -7.061 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.730 -9.751 -4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.347 -9.468 -4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.182 -10.069 -5.791 1.00 0.00 H new ATOM 162 N ALA A 11 -9.887 -5.664 -7.741 1.00 0.00 N ATOM 163 CA ALA A 11 -11.101 -4.886 -7.954 1.00 0.00 C ATOM 164 C ALA A 11 -11.707 -5.178 -9.323 1.00 0.00 C ATOM 165 O ALA A 11 -12.770 -5.788 -9.424 1.00 0.00 O ATOM 166 CB ALA A 11 -10.808 -3.400 -7.810 1.00 0.00 C ATOM 0 H ALA A 11 -9.025 -5.120 -7.784 1.00 0.00 H new ATOM 0 HA ALA A 11 -11.827 -5.177 -7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.724 -2.831 -7.972 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.428 -3.199 -6.808 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.062 -3.103 -8.547 1.00 0.00 H new ATOM 172 N ALA A 12 -11.023 -4.737 -10.373 1.00 0.00 N ATOM 173 CA ALA A 12 -11.493 -4.952 -11.736 1.00 0.00 C ATOM 174 C ALA A 12 -11.478 -6.434 -12.094 1.00 0.00 C ATOM 175 O ALA A 12 -10.416 -7.049 -12.189 1.00 0.00 O ATOM 176 CB ALA A 12 -10.642 -4.161 -12.719 1.00 0.00 C ATOM 0 H ALA A 12 -10.141 -4.229 -10.306 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.523 -4.600 -11.799 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.004 -4.331 -13.733 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.707 -3.099 -12.484 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.604 -4.486 -12.645 1.00 0.00 H new ATOM 182 N ARG A 13 -12.663 -7.002 -12.292 1.00 0.00 N ATOM 183 CA ARG A 13 -12.786 -8.413 -12.637 1.00 0.00 C ATOM 184 C ARG A 13 -12.535 -8.632 -14.126 1.00 0.00 C ATOM 185 O ARG A 13 -12.616 -9.756 -14.623 1.00 0.00 O ATOM 186 CB ARG A 13 -14.176 -8.932 -12.262 1.00 0.00 C ATOM 187 CG ARG A 13 -14.219 -9.637 -10.916 1.00 0.00 C ATOM 188 CD ARG A 13 -13.446 -10.946 -10.947 1.00 0.00 C ATOM 189 NE ARG A 13 -13.187 -11.460 -9.605 1.00 0.00 N ATOM 190 CZ ARG A 13 -12.309 -10.919 -8.768 1.00 0.00 C ATOM 191 NH1 ARG A 13 -11.611 -9.852 -9.132 1.00 0.00 N ATOM 192 NH2 ARG A 13 -12.129 -11.444 -7.563 1.00 0.00 N ATOM 0 H ARG A 13 -13.552 -6.507 -12.219 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.034 -8.966 -12.074 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.875 -8.096 -12.247 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.518 -9.620 -13.035 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -13.801 -8.985 -10.149 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.255 -9.832 -10.639 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.009 -11.686 -11.516 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.500 -10.796 -11.467 1.00 0.00 H new ATOM 0 HE ARG A 13 -13.709 -12.279 -9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.748 -9.444 -10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -10.937 -9.439 -8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.665 -12.264 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -11.454 -11.028 -6.921 1.00 0.00 H new ATOM 206 N LYS A 14 -12.229 -7.550 -14.835 1.00 0.00 N ATOM 207 CA LYS A 14 -11.964 -7.622 -16.267 1.00 0.00 C ATOM 208 C LYS A 14 -10.613 -8.275 -16.538 1.00 0.00 C ATOM 209 O LYS A 14 -10.316 -8.667 -17.667 1.00 0.00 O ATOM 210 CB LYS A 14 -11.999 -6.222 -16.884 1.00 0.00 C ATOM 211 CG LYS A 14 -10.985 -5.266 -16.280 1.00 0.00 C ATOM 212 CD LYS A 14 -10.801 -4.029 -17.144 1.00 0.00 C ATOM 213 CE LYS A 14 -10.316 -2.844 -16.324 1.00 0.00 C ATOM 214 NZ LYS A 14 -10.409 -1.567 -17.085 1.00 0.00 N ATOM 0 H LYS A 14 -12.158 -6.612 -14.440 1.00 0.00 H new ATOM 0 HA LYS A 14 -12.742 -8.234 -16.725 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.817 -6.302 -17.956 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.998 -5.804 -16.760 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.312 -4.969 -15.283 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.028 -5.775 -16.163 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.085 -4.241 -17.938 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.745 -3.777 -17.626 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.908 -2.767 -15.412 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.283 -3.011 -16.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.069 -0.784 -16.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.824 -1.631 -17.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.399 -1.394 -17.353 1.00 0.00 H new ATOM 228 N LYS A 15 -9.797 -8.391 -15.496 1.00 0.00 N ATOM 229 CA LYS A 15 -8.478 -9.000 -15.620 1.00 0.00 C ATOM 230 C LYS A 15 -8.587 -10.442 -16.106 1.00 0.00 C ATOM 231 O LYS A 15 -8.001 -10.810 -17.124 1.00 0.00 O ATOM 232 CB LYS A 15 -7.745 -8.957 -14.277 1.00 0.00 C ATOM 233 CG LYS A 15 -6.438 -9.731 -14.272 1.00 0.00 C ATOM 234 CD LYS A 15 -5.783 -9.711 -12.902 1.00 0.00 C ATOM 235 CE LYS A 15 -5.292 -11.092 -12.498 1.00 0.00 C ATOM 236 NZ LYS A 15 -3.901 -11.345 -12.967 1.00 0.00 N ATOM 0 H LYS A 15 -10.026 -8.071 -14.555 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.910 -8.430 -16.355 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.543 -7.918 -14.016 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.399 -9.359 -13.503 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.624 -10.762 -14.572 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.758 -9.302 -15.008 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.945 -9.014 -12.908 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.496 -9.346 -12.162 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.333 -11.189 -11.413 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.958 -11.850 -12.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.603 -12.297 -12.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.867 -11.278 -14.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.261 -10.638 -12.553 1.00 0.00 H new ATOM 250 N ARG A 16 -9.342 -11.253 -15.372 1.00 0.00 N ATOM 251 CA ARG A 16 -9.528 -12.654 -15.729 1.00 0.00 C ATOM 252 C ARG A 16 -10.190 -12.783 -17.098 1.00 0.00 C ATOM 253 O ARG A 16 -10.124 -13.836 -17.733 1.00 0.00 O ATOM 254 CB ARG A 16 -10.377 -13.363 -14.672 1.00 0.00 C ATOM 255 CG ARG A 16 -11.854 -13.010 -14.739 1.00 0.00 C ATOM 256 CD ARG A 16 -12.586 -13.435 -13.475 1.00 0.00 C ATOM 257 NE ARG A 16 -13.956 -13.856 -13.752 1.00 0.00 N ATOM 258 CZ ARG A 16 -14.265 -14.974 -14.399 1.00 0.00 C ATOM 259 NH1 ARG A 16 -13.306 -15.780 -14.833 1.00 0.00 N ATOM 260 NH2 ARG A 16 -15.536 -15.289 -14.613 1.00 0.00 N ATOM 0 H ARG A 16 -9.835 -10.964 -14.527 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.546 -13.125 -15.773 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.264 -14.441 -14.791 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.996 -13.110 -13.683 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.966 -11.935 -14.882 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.306 -13.496 -15.604 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.044 -14.253 -13.000 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.597 -12.607 -12.767 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.718 -13.259 -13.431 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -12.328 -15.542 -14.670 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -13.547 -16.638 -15.330 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.277 -14.672 -14.281 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -15.772 -16.148 -15.110 1.00 0.00 H new ATOM 274 N ILE A 17 -10.828 -11.707 -17.545 1.00 0.00 N ATOM 275 CA ILE A 17 -11.501 -11.700 -18.838 1.00 0.00 C ATOM 276 C ILE A 17 -10.508 -11.477 -19.973 1.00 0.00 C ATOM 277 O ILE A 17 -10.459 -12.250 -20.929 1.00 0.00 O ATOM 278 CB ILE A 17 -12.589 -10.612 -18.901 1.00 0.00 C ATOM 279 CG1 ILE A 17 -13.482 -10.680 -17.660 1.00 0.00 C ATOM 280 CG2 ILE A 17 -13.419 -10.765 -20.166 1.00 0.00 C ATOM 281 CD1 ILE A 17 -14.168 -12.016 -17.482 1.00 0.00 C ATOM 0 H ILE A 17 -10.893 -10.828 -17.031 1.00 0.00 H new ATOM 0 HA ILE A 17 -11.969 -12.677 -18.955 1.00 0.00 H new ATOM 0 HB ILE A 17 -12.104 -9.636 -18.924 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -12.879 -10.470 -16.777 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -14.238 -9.898 -17.723 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -14.184 -9.989 -20.196 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -12.773 -10.671 -21.039 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -13.896 -11.745 -20.172 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.784 -11.992 -16.583 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.798 -12.220 -18.348 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.417 -12.801 -17.386 1.00 0.00 H new ATOM 293 N SER A 18 -9.717 -10.415 -19.860 1.00 0.00 N ATOM 294 CA SER A 18 -8.726 -10.088 -20.878 1.00 0.00 C ATOM 295 C SER A 18 -7.471 -10.938 -20.707 1.00 0.00 C ATOM 296 O SER A 18 -6.523 -10.831 -21.485 1.00 0.00 O ATOM 297 CB SER A 18 -8.362 -8.603 -20.808 1.00 0.00 C ATOM 298 OG SER A 18 -9.490 -7.818 -20.461 1.00 0.00 O ATOM 0 H SER A 18 -9.743 -9.766 -19.073 1.00 0.00 H new ATOM 0 HA SER A 18 -9.160 -10.303 -21.854 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.571 -8.453 -20.073 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.969 -8.276 -21.771 1.00 0.00 H new ATOM 0 HG SER A 18 -9.231 -6.874 -20.421 1.00 0.00 H new ATOM 304 N VAL A 19 -7.472 -11.785 -19.682 1.00 0.00 N ATOM 305 CA VAL A 19 -6.335 -12.655 -19.408 1.00 0.00 C ATOM 306 C VAL A 19 -6.054 -13.579 -20.587 1.00 0.00 C ATOM 307 O VAL A 19 -6.949 -13.892 -21.373 1.00 0.00 O ATOM 308 CB VAL A 19 -6.573 -13.508 -18.147 1.00 0.00 C ATOM 309 CG1 VAL A 19 -7.465 -14.698 -18.467 1.00 0.00 C ATOM 310 CG2 VAL A 19 -5.247 -13.968 -17.559 1.00 0.00 C ATOM 0 H VAL A 19 -8.248 -11.887 -19.028 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.473 -12.008 -19.243 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.081 -12.894 -17.404 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.622 -15.288 -17.564 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.426 -14.343 -18.840 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.988 -15.317 -19.227 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.433 -14.569 -16.669 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.710 -14.566 -18.295 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.647 -13.099 -17.291 1.00 0.00 H new