USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -170:sc= 0 (180deg=-0.152) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0841 X(o=-0.084,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -14.155 -1.821 -1.040 1.00 0.00 N ATOM 8 CA GLU A 1 -14.146 -0.395 -1.452 1.00 0.00 C ATOM 9 C GLU A 1 -12.858 0.417 -1.110 1.00 0.00 C ATOM 10 O GLU A 1 -11.731 -0.065 -1.253 1.00 0.00 O ATOM 11 CB GLU A 1 -15.511 0.200 -0.978 1.00 0.00 C ATOM 12 CG GLU A 1 -16.830 -0.360 -1.514 1.00 0.00 C ATOM 13 CD GLU A 1 -16.997 -0.305 -3.037 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.404 0.689 -3.639 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.641 -1.484 -3.641 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.976 -2.299 -1.463 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.281 -2.282 -1.365 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.214 -1.883 -0.004 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.073 -0.314 -2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.541 0.111 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.496 1.265 -1.210 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.922 -1.397 -1.193 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.652 0.190 -1.055 1.00 0.00 H new ATOM 23 N SER A 2 -13.080 1.651 -0.643 1.00 0.00 N ATOM 24 CA SER A 2 -12.033 2.610 -0.203 1.00 0.00 C ATOM 25 C SER A 2 -11.019 2.042 0.809 1.00 0.00 C ATOM 26 O SER A 2 -9.821 2.287 0.682 1.00 0.00 O ATOM 27 CB SER A 2 -12.733 3.856 0.347 1.00 0.00 C ATOM 28 OG SER A 2 -11.839 4.958 0.454 1.00 0.00 O ATOM 0 H SER A 2 -14.022 2.032 -0.554 1.00 0.00 H new ATOM 0 HA SER A 2 -11.424 2.852 -1.074 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.564 4.124 -0.305 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.155 3.633 1.327 1.00 0.00 H new ATOM 0 HG SER A 2 -12.319 5.736 0.807 1.00 0.00 H new ATOM 34 N ALA A 3 -11.535 1.301 1.806 1.00 0.00 N ATOM 35 CA ALA A 3 -10.679 0.632 2.826 1.00 0.00 C ATOM 36 C ALA A 3 -9.968 -0.715 2.454 1.00 0.00 C ATOM 37 O ALA A 3 -9.433 -1.452 3.286 1.00 0.00 O ATOM 38 CB ALA A 3 -11.488 0.504 4.114 1.00 0.00 C ATOM 0 H ALA A 3 -12.535 1.145 1.935 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.815 1.288 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.882 0.016 4.877 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.779 1.495 4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.381 -0.091 3.925 1.00 0.00 H new ATOM 44 N LYS A 4 -9.991 -0.962 1.155 1.00 0.00 N ATOM 45 CA LYS A 4 -9.374 -2.084 0.416 1.00 0.00 C ATOM 46 C LYS A 4 -8.856 -1.644 -1.016 1.00 0.00 C ATOM 47 O LYS A 4 -8.651 -2.457 -1.919 1.00 0.00 O ATOM 48 CB LYS A 4 -10.320 -3.307 0.395 1.00 0.00 C ATOM 49 CG LYS A 4 -9.618 -4.674 0.224 1.00 0.00 C ATOM 50 CD LYS A 4 -10.574 -5.884 0.169 1.00 0.00 C ATOM 51 CE LYS A 4 -11.225 -6.250 1.518 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.109 -7.422 1.389 1.00 0.00 N ATOM 0 H LYS A 4 -10.483 -0.333 0.521 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.477 -2.398 0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.890 -3.322 1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.036 -3.179 -0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.027 -4.652 -0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.921 -4.816 1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.362 -5.675 -0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.023 -6.749 -0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.448 -6.458 2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.797 -5.400 1.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.531 -7.642 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.864 -7.214 0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.557 -8.239 1.057 1.00 0.00 H new ATOM 65 N HIS A 5 -8.667 -0.326 -1.172 1.00 0.00 N ATOM 66 CA HIS A 5 -8.138 0.397 -2.348 1.00 0.00 C ATOM 67 C HIS A 5 -7.008 1.307 -1.782 1.00 0.00 C ATOM 68 O HIS A 5 -5.920 1.330 -2.364 1.00 0.00 O ATOM 69 CB HIS A 5 -9.183 1.173 -3.191 1.00 0.00 C ATOM 70 CG HIS A 5 -10.220 0.341 -3.953 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.470 0.844 -4.310 1.00 0.00 N ATOM 72 CD2 HIS A 5 -10.078 -0.987 -4.401 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.987 -0.271 -4.922 1.00 0.00 C ATOM 74 NE2 HIS A 5 -11.234 -1.408 -5.029 1.00 0.00 N ATOM 0 H HIS A 5 -8.898 0.320 -0.418 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.771 -0.317 -3.085 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.716 1.853 -2.527 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.646 1.788 -3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.191 -1.590 -4.272 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.991 -0.250 -5.320 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.461 -2.308 -5.451 1.00 0.00 H new ATOM 82 N MET A 6 -7.251 2.082 -0.690 1.00 0.00 N ATOM 83 CA MET A 6 -6.241 2.925 -0.018 1.00 0.00 C ATOM 84 C MET A 6 -5.332 1.933 0.741 1.00 0.00 C ATOM 85 O MET A 6 -4.130 1.997 0.528 1.00 0.00 O ATOM 86 CB MET A 6 -6.847 4.035 0.880 1.00 0.00 C ATOM 87 CG MET A 6 -7.961 4.865 0.221 1.00 0.00 C ATOM 88 SD MET A 6 -7.802 6.612 0.672 1.00 0.00 S ATOM 89 CE MET A 6 -9.092 7.347 -0.351 1.00 0.00 C ATOM 0 H MET A 6 -8.170 2.135 -0.251 1.00 0.00 H new ATOM 0 HA MET A 6 -5.670 3.509 -0.740 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.244 3.574 1.784 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.048 4.708 1.190 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.911 4.757 -0.862 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.935 4.490 0.534 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.119 8.424 -0.185 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.881 7.147 -1.402 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.057 6.915 -0.086 1.00 0.00 H new ATOM 99 N PHE A 7 -5.878 1.017 1.574 1.00 0.00 N ATOM 100 CA PHE A 7 -5.101 -0.024 2.288 1.00 0.00 C ATOM 101 C PHE A 7 -4.366 -0.985 1.302 1.00 0.00 C ATOM 102 O PHE A 7 -3.275 -1.454 1.632 1.00 0.00 O ATOM 103 CB PHE A 7 -6.060 -0.798 3.220 1.00 0.00 C ATOM 104 CG PHE A 7 -6.252 -0.165 4.599 1.00 0.00 C ATOM 105 CD1 PHE A 7 -5.399 -0.502 5.653 1.00 0.00 C ATOM 106 CD2 PHE A 7 -7.262 0.780 4.803 1.00 0.00 C ATOM 107 CE1 PHE A 7 -5.555 0.101 6.897 1.00 0.00 C ATOM 108 CE2 PHE A 7 -7.418 1.381 6.047 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.565 1.042 7.097 1.00 0.00 C ATOM 0 H PHE A 7 -6.878 0.979 1.771 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.321 0.456 2.879 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.032 -0.880 2.733 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.681 -1.812 3.349 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.617 -1.232 5.502 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.924 1.044 3.991 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.893 -0.160 7.709 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.200 2.110 6.200 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.686 1.508 8.064 1.00 0.00 H new ATOM 119 N ASP A 8 -4.963 -1.277 0.119 1.00 0.00 N ATOM 120 CA ASP A 8 -4.324 -2.131 -0.929 1.00 0.00 C ATOM 121 C ASP A 8 -3.055 -1.406 -1.477 1.00 0.00 C ATOM 122 O ASP A 8 -1.985 -2.017 -1.552 1.00 0.00 O ATOM 123 CB ASP A 8 -5.342 -2.407 -2.059 1.00 0.00 C ATOM 124 CG ASP A 8 -4.945 -3.517 -3.042 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.178 -4.710 -2.847 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.306 -3.025 -4.150 1.00 0.00 O ATOM 0 H ASP A 8 -5.889 -0.935 -0.139 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.020 -3.087 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.299 -2.669 -1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.496 -1.485 -2.620 1.00 0.00 H new ATOM 132 N ARG A 9 -3.205 -0.104 -1.840 1.00 0.00 N ATOM 133 CA ARG A 9 -2.088 0.746 -2.321 1.00 0.00 C ATOM 134 C ARG A 9 -1.047 0.938 -1.195 1.00 0.00 C ATOM 135 O ARG A 9 0.104 0.543 -1.380 1.00 0.00 O ATOM 136 CB ARG A 9 -2.553 2.100 -2.910 1.00 0.00 C ATOM 137 CG ARG A 9 -3.440 2.064 -4.182 1.00 0.00 C ATOM 138 CD ARG A 9 -2.777 1.559 -5.483 1.00 0.00 C ATOM 139 NE ARG A 9 -2.726 0.078 -5.568 1.00 0.00 N ATOM 140 CZ ARG A 9 -2.129 -0.614 -6.557 1.00 0.00 C ATOM 141 NH1 ARG A 9 -1.512 -0.049 -7.594 1.00 0.00 N ATOM 142 NH2 ARG A 9 -2.158 -1.932 -6.495 1.00 0.00 N ATOM 0 H ARG A 9 -4.101 0.382 -1.807 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.619 0.219 -3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.101 2.633 -2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.665 2.690 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.304 1.433 -3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.816 3.071 -4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.327 1.948 -6.340 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.764 1.957 -5.547 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.176 -0.454 -4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.472 0.967 -7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.079 -0.633 -8.310 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.623 -2.396 -5.714 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.716 -2.487 -7.228 1.00 0.00 H new ATOM 155 N ILE A 10 -1.448 1.475 -0.028 1.00 0.00 N ATOM 156 CA ILE A 10 -0.570 1.662 1.174 1.00 0.00 C ATOM 157 C ILE A 10 0.281 0.392 1.519 1.00 0.00 C ATOM 158 O ILE A 10 1.474 0.502 1.815 1.00 0.00 O ATOM 159 CB ILE A 10 -1.512 2.176 2.307 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.940 3.644 2.039 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.020 1.987 3.752 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.181 4.103 2.799 1.00 0.00 C ATOM 0 H ILE A 10 -2.403 1.801 0.123 1.00 0.00 H new ATOM 0 HA ILE A 10 0.215 2.398 0.998 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.378 1.516 2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.110 4.302 2.298 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.121 3.765 0.971 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.762 2.384 4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.871 0.925 3.950 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.077 2.517 3.888 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.400 5.140 2.546 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.029 3.476 2.524 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.002 4.021 3.871 1.00 0.00 H new ATOM 174 N GLY A 11 -0.372 -0.785 1.457 1.00 0.00 N ATOM 175 CA GLY A 11 0.264 -2.101 1.680 1.00 0.00 C ATOM 176 C GLY A 11 1.448 -2.466 0.744 1.00 0.00 C ATOM 177 O GLY A 11 2.243 -3.339 1.095 1.00 0.00 O ATOM 0 H GLY A 11 -1.368 -0.851 1.248 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.619 -2.138 2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.501 -2.871 1.579 1.00 0.00 H new ATOM 181 N LYS A 12 1.481 -1.872 -0.464 1.00 0.00 N ATOM 182 CA LYS A 12 2.561 -2.034 -1.466 1.00 0.00 C ATOM 183 C LYS A 12 2.870 -0.680 -2.206 1.00 0.00 C ATOM 184 O LYS A 12 2.996 -0.608 -3.432 1.00 0.00 O ATOM 185 CB LYS A 12 2.312 -3.280 -2.363 1.00 0.00 C ATOM 186 CG LYS A 12 3.555 -3.778 -3.137 1.00 0.00 C ATOM 187 CD LYS A 12 3.357 -5.098 -3.911 1.00 0.00 C ATOM 188 CE LYS A 12 3.287 -6.356 -3.021 1.00 0.00 C ATOM 189 NZ LYS A 12 3.157 -7.581 -3.829 1.00 0.00 N ATOM 0 H LYS A 12 0.739 -1.249 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 12 3.500 -2.263 -0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.940 -4.092 -1.738 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.525 -3.044 -3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.860 -3.004 -3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.376 -3.908 -2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.438 -5.029 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.176 -5.215 -4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.184 -6.418 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.439 -6.275 -2.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.113 -8.408 -3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.288 -7.531 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.979 -7.669 -4.460 1.00 0.00 H new ATOM 202 N ASP A 13 3.027 0.389 -1.400 1.00 0.00 N ATOM 203 CA ASP A 13 3.378 1.768 -1.814 1.00 0.00 C ATOM 204 C ASP A 13 4.391 2.164 -0.754 1.00 0.00 C ATOM 205 O ASP A 13 5.527 2.446 -1.131 1.00 0.00 O ATOM 206 CB ASP A 13 2.196 2.723 -1.969 1.00 0.00 C ATOM 207 CG ASP A 13 2.491 3.992 -2.777 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.320 4.076 -3.993 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.968 5.009 -1.990 1.00 0.00 O ATOM 0 H ASP A 13 2.907 0.313 -0.390 1.00 0.00 H new ATOM 0 HA ASP A 13 3.776 1.820 -2.828 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.376 2.188 -2.448 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.851 3.014 -0.977 1.00 0.00 H new ATOM 215 N VAL A 14 3.980 2.289 0.527 1.00 0.00 N ATOM 216 CA VAL A 14 4.955 2.585 1.613 1.00 0.00 C ATOM 217 C VAL A 14 5.277 1.281 2.437 1.00 0.00 C ATOM 218 O VAL A 14 5.285 1.161 3.664 1.00 0.00 O ATOM 219 CB VAL A 14 4.645 3.856 2.412 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.617 5.070 1.470 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.352 3.742 3.241 1.00 0.00 C ATOM 0 H VAL A 14 3.012 2.194 0.834 1.00 0.00 H new ATOM 0 HA VAL A 14 5.902 2.871 1.156 1.00 0.00 H new ATOM 0 HB VAL A 14 5.445 3.994 3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.396 5.970 2.043 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.588 5.177 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.847 4.925 0.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.185 4.672 3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.509 3.554 2.576 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.446 2.919 3.950 1.00 0.00 H new ATOM 231 N TYR A 15 5.595 0.346 1.562 1.00 0.00 N ATOM 232 CA TYR A 15 6.033 -1.038 1.750 1.00 0.00 C ATOM 233 C TYR A 15 6.958 -1.238 0.505 1.00 0.00 C ATOM 234 O TYR A 15 8.042 -1.791 0.687 1.00 0.00 O ATOM 235 CB TYR A 15 4.905 -2.069 1.929 1.00 0.00 C ATOM 236 CG TYR A 15 5.417 -3.517 2.000 1.00 0.00 C ATOM 237 CD1 TYR A 15 6.036 -3.984 3.164 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.413 -4.322 0.854 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.647 -5.234 3.181 1.00 0.00 C ATOM 240 CE2 TYR A 15 6.026 -5.571 0.873 1.00 0.00 C ATOM 241 CZ TYR A 15 6.644 -6.029 2.036 1.00 0.00 C ATOM 242 OH TYR A 15 7.276 -7.247 2.042 1.00 0.00 O ATOM 0 H TYR A 15 5.548 0.563 0.566 1.00 0.00 H new ATOM 0 HA TYR A 15 6.548 -1.210 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.353 -1.840 2.841 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.203 -1.978 1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.040 -3.372 4.054 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.932 -3.972 -0.048 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.124 -5.589 4.083 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.023 -6.187 -0.014 1.00 0.00 H new ATOM 0 HH TYR A 15 7.177 -7.671 1.164 1.00 0.00 H new ATOM 252 N ASP A 16 6.532 -0.884 -0.746 1.00 0.00 N ATOM 253 CA ASP A 16 7.399 -0.982 -1.947 1.00 0.00 C ATOM 254 C ASP A 16 8.505 0.117 -1.856 1.00 0.00 C ATOM 255 O ASP A 16 9.667 -0.195 -2.128 1.00 0.00 O ATOM 256 CB ASP A 16 6.571 -1.013 -3.239 1.00 0.00 C ATOM 257 CG ASP A 16 7.351 -1.383 -4.506 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.507 -2.542 -4.890 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.852 -0.280 -5.150 1.00 0.00 O ATOM 0 H ASP A 16 5.595 -0.530 -0.941 1.00 0.00 H new ATOM 0 HA ASP A 16 7.927 -1.935 -1.979 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.756 -1.726 -3.112 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.117 -0.033 -3.384 1.00 0.00 H new ATOM 265 N LYS A 17 8.157 1.379 -1.495 1.00 0.00 N ATOM 266 CA LYS A 17 9.152 2.465 -1.305 1.00 0.00 C ATOM 267 C LYS A 17 10.008 2.226 0.011 1.00 0.00 C ATOM 268 O LYS A 17 11.077 2.823 0.160 1.00 0.00 O ATOM 269 CB LYS A 17 8.445 3.848 -1.246 1.00 0.00 C ATOM 270 CG LYS A 17 7.761 4.305 -2.557 1.00 0.00 C ATOM 271 CD LYS A 17 6.877 5.554 -2.370 1.00 0.00 C ATOM 272 CE LYS A 17 6.144 5.960 -3.662 1.00 0.00 C ATOM 273 NZ LYS A 17 5.299 7.149 -3.451 1.00 0.00 N ATOM 0 H LYS A 17 7.193 1.669 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 17 9.829 2.456 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.694 3.819 -0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.180 4.600 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.525 4.516 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.151 3.490 -2.946 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.144 5.362 -1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.496 6.385 -2.031 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.873 6.164 -4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.527 5.130 -4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.819 7.396 -4.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.589 6.945 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.892 7.946 -3.144 1.00 0.00 H new ATOM 286 N VAL A 18 9.522 1.357 0.942 1.00 0.00 N ATOM 287 CA VAL A 18 10.193 0.964 2.208 1.00 0.00 C ATOM 288 C VAL A 18 11.242 -0.147 1.938 1.00 0.00 C ATOM 289 O VAL A 18 12.405 0.017 2.320 1.00 0.00 O ATOM 290 CB VAL A 18 9.161 0.701 3.358 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.682 -0.056 4.584 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.433 1.979 3.818 1.00 0.00 C ATOM 0 H VAL A 18 8.620 0.896 0.824 1.00 0.00 H new ATOM 0 HA VAL A 18 10.776 1.797 2.601 1.00 0.00 H new ATOM 0 HB VAL A 18 8.457 0.028 2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.876 -0.175 5.308 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.044 -1.038 4.279 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.498 0.506 5.039 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.732 1.732 4.615 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.162 2.700 4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.889 2.410 2.978 1.00 0.00 H new ATOM 302 N LYS A 19 10.837 -1.264 1.304 1.00 0.00 N ATOM 303 CA LYS A 19 11.750 -2.374 0.931 1.00 0.00 C ATOM 304 C LYS A 19 12.862 -1.971 -0.116 1.00 0.00 C ATOM 305 O LYS A 19 13.828 -2.718 -0.293 1.00 0.00 O ATOM 306 CB LYS A 19 10.846 -3.533 0.427 1.00 0.00 C ATOM 307 CG LYS A 19 11.516 -4.922 0.338 1.00 0.00 C ATOM 308 CD LYS A 19 10.515 -6.036 -0.032 1.00 0.00 C ATOM 309 CE LYS A 19 11.168 -7.428 -0.099 1.00 0.00 C ATOM 310 NZ LYS A 19 10.182 -8.468 -0.440 1.00 0.00 N ATOM 0 H LYS A 19 9.867 -1.427 1.033 1.00 0.00 H new ATOM 0 HA LYS A 19 12.332 -2.678 1.801 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.983 -3.609 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.468 -3.270 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.312 -4.891 -0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.982 -5.159 1.294 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.710 -6.053 0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.062 -5.805 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.965 -7.422 -0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.629 -7.662 0.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.653 -9.394 -0.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.435 -8.489 0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.761 -8.256 -1.367 1.00 0.00 H new