USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= -0.806 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -1.5! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.67 X(o=-1.7,f=-1.9) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -55:sc= 0.505 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0.00272 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.952 -10.252 -3.164 1.00 0.00 N ATOM 2 CA LYS A 1 12.586 -8.806 -3.182 1.00 0.00 C ATOM 3 C LYS A 1 11.084 -8.639 -2.898 1.00 0.00 C ATOM 4 O LYS A 1 10.278 -8.728 -3.803 1.00 0.00 O ATOM 5 CB LYS A 1 12.925 -8.330 -4.599 1.00 0.00 C ATOM 6 CG LYS A 1 13.659 -6.987 -4.533 1.00 0.00 C ATOM 7 CD LYS A 1 13.700 -6.359 -5.927 1.00 0.00 C ATOM 8 CE LYS A 1 14.993 -6.770 -6.640 1.00 0.00 C ATOM 9 NZ LYS A 1 15.895 -5.592 -6.511 1.00 0.00 N ATOM 0 H1 LYS A 1 13.969 -10.355 -3.357 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.734 -10.654 -2.230 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.408 -10.757 -3.893 1.00 0.00 H new ATOM 0 HA LYS A 1 13.118 -8.232 -2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.547 -9.070 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.012 -8.228 -5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.154 -6.318 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.672 -7.132 -4.158 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.835 -6.681 -6.507 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.645 -5.273 -5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.432 -7.656 -6.181 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.807 -7.012 -7.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.802 -5.797 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.454 -4.766 -6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.060 -5.389 -5.504 1.00 0.00 H new ATOM 25 N PRO A 2 10.747 -8.403 -1.647 1.00 0.00 N ATOM 26 CA PRO A 2 9.320 -8.230 -1.275 1.00 0.00 C ATOM 27 C PRO A 2 8.797 -6.881 -1.779 1.00 0.00 C ATOM 28 O PRO A 2 9.561 -6.018 -2.169 1.00 0.00 O ATOM 29 CB PRO A 2 9.335 -8.272 0.251 1.00 0.00 C ATOM 30 CG PRO A 2 10.716 -7.852 0.637 1.00 0.00 C ATOM 31 CD PRO A 2 11.635 -8.277 -0.478 1.00 0.00 C ATOM 0 HA PRO A 2 8.670 -8.990 -1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.586 -7.600 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.109 -9.272 0.620 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.763 -6.773 0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.011 -8.316 1.578 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.419 -7.540 -0.651 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.129 -9.221 -0.249 1.00 0.00 H new ATOM 39 N TYR A 3 7.500 -6.698 -1.775 1.00 0.00 N ATOM 40 CA TYR A 3 6.916 -5.410 -2.257 1.00 0.00 C ATOM 41 C TYR A 3 7.445 -4.241 -1.422 1.00 0.00 C ATOM 42 O TYR A 3 7.530 -4.325 -0.215 1.00 0.00 O ATOM 43 CB TYR A 3 5.404 -5.578 -2.081 1.00 0.00 C ATOM 44 CG TYR A 3 4.644 -4.674 -3.025 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.014 -4.567 -4.374 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.553 -3.951 -2.541 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.289 -3.730 -5.232 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.829 -3.117 -3.398 1.00 0.00 C ATOM 49 CZ TYR A 3 3.197 -3.005 -4.744 1.00 0.00 C ATOM 50 OH TYR A 3 2.482 -2.181 -5.589 1.00 0.00 O ATOM 0 H TYR A 3 6.819 -7.388 -1.458 1.00 0.00 H new ATOM 0 HA TYR A 3 7.180 -5.191 -3.292 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.126 -6.616 -2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.127 -5.350 -1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.856 -5.129 -4.750 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.268 -4.036 -1.503 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.573 -3.645 -6.270 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.985 -2.558 -3.021 1.00 0.00 H new ATOM 0 HH TYR A 3 2.515 -2.539 -6.501 1.00 0.00 H new ATOM 60 N THR A 4 7.811 -3.157 -2.062 1.00 0.00 N ATOM 61 CA THR A 4 8.346 -1.979 -1.305 1.00 0.00 C ATOM 62 C THR A 4 7.884 -0.670 -1.955 1.00 0.00 C ATOM 63 O THR A 4 8.638 -0.012 -2.650 1.00 0.00 O ATOM 64 CB THR A 4 9.886 -2.085 -1.363 1.00 0.00 C ATOM 65 OG1 THR A 4 10.288 -3.101 -2.277 1.00 0.00 O ATOM 66 CG2 THR A 4 10.420 -2.415 0.028 1.00 0.00 C ATOM 0 H THR A 4 7.763 -3.036 -3.074 1.00 0.00 H new ATOM 0 HA THR A 4 7.986 -1.978 -0.276 1.00 0.00 H new ATOM 0 HB THR A 4 10.290 -1.132 -1.703 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.266 -3.151 -2.301 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.507 -2.491 -0.008 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.134 -1.626 0.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.001 -3.364 0.363 1.00 0.00 H new ATOM 74 N ALA A 5 6.654 -0.290 -1.734 1.00 0.00 N ATOM 75 CA ALA A 5 6.137 0.977 -2.333 1.00 0.00 C ATOM 76 C ALA A 5 6.948 2.172 -1.831 1.00 0.00 C ATOM 77 O ALA A 5 7.378 2.202 -0.692 1.00 0.00 O ATOM 78 CB ALA A 5 4.683 1.094 -1.859 1.00 0.00 C ATOM 0 H ALA A 5 5.982 -0.803 -1.163 1.00 0.00 H new ATOM 0 HA ALA A 5 6.212 0.967 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.241 2.005 -2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.116 0.230 -2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.657 1.130 -0.770 1.00 0.00 H new ATOM 84 N ARG A 6 7.147 3.163 -2.663 1.00 0.00 N ATOM 85 CA ARG A 6 7.914 4.362 -2.230 1.00 0.00 C ATOM 86 C ARG A 6 7.062 5.205 -1.269 1.00 0.00 C ATOM 87 O ARG A 6 6.733 6.341 -1.553 1.00 0.00 O ATOM 88 CB ARG A 6 8.222 5.134 -3.521 1.00 0.00 C ATOM 89 CG ARG A 6 6.920 5.582 -4.197 1.00 0.00 C ATOM 90 CD ARG A 6 7.062 5.464 -5.718 1.00 0.00 C ATOM 91 NE ARG A 6 7.902 6.629 -6.124 1.00 0.00 N ATOM 92 CZ ARG A 6 7.916 7.068 -7.367 1.00 0.00 C ATOM 93 NH1 ARG A 6 7.194 6.503 -8.307 1.00 0.00 N ATOM 94 NH2 ARG A 6 8.669 8.090 -7.670 1.00 0.00 N ATOM 0 H ARG A 6 6.809 3.190 -3.625 1.00 0.00 H new ATOM 0 HA ARG A 6 8.829 4.104 -1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.840 6.003 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.795 4.504 -4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.089 4.968 -3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.692 6.612 -3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.534 4.522 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.089 5.491 -6.208 1.00 0.00 H new ATOM 0 HE ARG A 6 8.478 7.096 -5.424 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.602 5.703 -8.084 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.225 6.864 -9.260 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.236 8.537 -6.950 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.691 8.441 -8.627 1.00 0.00 H new ATOM 108 N ILE A 7 6.699 4.648 -0.140 1.00 0.00 N ATOM 109 CA ILE A 7 5.860 5.400 0.839 1.00 0.00 C ATOM 110 C ILE A 7 6.561 5.504 2.197 1.00 0.00 C ATOM 111 O ILE A 7 6.511 6.531 2.847 1.00 0.00 O ATOM 112 CB ILE A 7 4.552 4.597 0.958 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.609 5.305 1.948 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.840 3.173 1.446 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.293 4.529 2.089 1.00 0.00 C ATOM 0 H ILE A 7 6.950 3.701 0.145 1.00 0.00 H new ATOM 0 HA ILE A 7 5.678 6.423 0.510 1.00 0.00 H new ATOM 0 HB ILE A 7 4.080 4.539 -0.023 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.093 5.391 2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.405 6.318 1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.905 2.619 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.500 2.672 0.738 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.321 3.214 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.640 5.045 2.793 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.802 4.466 1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.501 3.524 2.457 1.00 0.00 H new ATOM 127 N LYS A 8 7.179 4.444 2.641 1.00 0.00 N ATOM 128 CA LYS A 8 7.846 4.476 3.975 1.00 0.00 C ATOM 129 C LYS A 8 8.904 3.373 4.123 1.00 0.00 C ATOM 130 O LYS A 8 9.405 3.142 5.207 1.00 0.00 O ATOM 131 CB LYS A 8 6.688 4.235 4.956 1.00 0.00 C ATOM 132 CG LYS A 8 7.181 4.271 6.416 1.00 0.00 C ATOM 133 CD LYS A 8 8.052 5.510 6.679 1.00 0.00 C ATOM 134 CE LYS A 8 7.239 6.782 6.421 1.00 0.00 C ATOM 135 NZ LYS A 8 8.235 7.889 6.455 1.00 0.00 N ATOM 0 H LYS A 8 7.251 3.559 2.140 1.00 0.00 H new ATOM 0 HA LYS A 8 8.380 5.412 4.141 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.919 4.994 4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.226 3.270 4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.325 4.275 7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.753 3.369 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.412 5.500 7.708 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.930 5.492 6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.731 6.737 5.458 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.470 6.920 7.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.753 8.795 6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.698 7.911 7.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.951 7.735 5.717 1.00 0.00 H new ATOM 149 N GLY A 9 9.233 2.664 3.067 1.00 0.00 N ATOM 150 CA GLY A 9 10.221 1.558 3.199 1.00 0.00 C ATOM 151 C GLY A 9 9.628 0.504 4.143 1.00 0.00 C ATOM 152 O GLY A 9 10.336 -0.300 4.717 1.00 0.00 O ATOM 0 H GLY A 9 8.860 2.806 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.435 1.120 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.165 1.935 3.593 1.00 0.00 H new ATOM 156 N ARG A 10 8.321 0.516 4.306 1.00 0.00 N ATOM 157 CA ARG A 10 7.664 -0.460 5.206 1.00 0.00 C ATOM 158 C ARG A 10 7.734 -1.857 4.592 1.00 0.00 C ATOM 159 O ARG A 10 7.630 -2.849 5.288 1.00 0.00 O ATOM 160 CB ARG A 10 6.196 0.024 5.333 1.00 0.00 C ATOM 161 CG ARG A 10 5.306 -1.104 5.879 1.00 0.00 C ATOM 162 CD ARG A 10 3.968 -0.529 6.347 1.00 0.00 C ATOM 163 NE ARG A 10 4.177 -0.177 7.787 1.00 0.00 N ATOM 164 CZ ARG A 10 3.160 -0.005 8.608 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.917 -0.132 8.201 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.392 0.298 9.855 1.00 0.00 N ATOM 0 H ARG A 10 7.688 1.170 3.845 1.00 0.00 H new ATOM 0 HA ARG A 10 8.145 -0.519 6.182 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.147 0.888 5.996 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.828 0.348 4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.139 -1.854 5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.806 -1.606 6.707 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.690 0.348 5.763 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.164 -1.256 6.232 1.00 0.00 H new ATOM 0 HE ARG A 10 5.127 -0.068 8.141 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.720 -0.369 7.229 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.149 0.007 8.857 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.352 0.399 10.185 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.614 0.434 10.500 1.00 0.00 H new ATOM 180 N THR A 11 7.873 -1.942 3.291 1.00 0.00 N ATOM 181 CA THR A 11 7.901 -3.272 2.615 1.00 0.00 C ATOM 182 C THR A 11 6.522 -3.924 2.813 1.00 0.00 C ATOM 183 O THR A 11 5.861 -3.688 3.808 1.00 0.00 O ATOM 184 CB THR A 11 9.068 -4.075 3.264 1.00 0.00 C ATOM 185 OG1 THR A 11 10.069 -4.318 2.288 1.00 0.00 O ATOM 186 CG2 THR A 11 8.579 -5.415 3.817 1.00 0.00 C ATOM 0 H THR A 11 7.969 -1.141 2.667 1.00 0.00 H new ATOM 0 HA THR A 11 8.080 -3.220 1.541 1.00 0.00 H new ATOM 0 HB THR A 11 9.471 -3.485 4.088 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.806 -4.822 2.693 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.416 -5.952 4.263 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.815 -5.239 4.575 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.156 -6.010 3.008 1.00 0.00 H new ATOM 194 N PHE A 12 6.080 -4.721 1.880 1.00 0.00 N ATOM 195 CA PHE A 12 4.740 -5.348 2.037 1.00 0.00 C ATOM 196 C PHE A 12 4.710 -6.765 1.473 1.00 0.00 C ATOM 197 O PHE A 12 5.297 -7.054 0.447 1.00 0.00 O ATOM 198 CB PHE A 12 3.811 -4.429 1.255 1.00 0.00 C ATOM 199 CG PHE A 12 3.372 -3.302 2.154 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.178 -2.165 2.315 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.151 -3.393 2.814 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.750 -1.119 3.150 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.721 -2.358 3.647 1.00 0.00 C ATOM 204 CZ PHE A 12 2.520 -1.221 3.816 1.00 0.00 C ATOM 0 H PHE A 12 6.582 -4.963 1.026 1.00 0.00 H new ATOM 0 HA PHE A 12 4.453 -5.450 3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.322 -4.034 0.377 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.945 -4.985 0.896 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.124 -2.094 1.799 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.532 -4.268 2.682 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.365 -0.241 3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.774 -2.435 4.160 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.188 -0.421 4.461 1.00 0.00 H new ATOM 214 N SER A 13 4.013 -7.645 2.143 1.00 0.00 N ATOM 215 CA SER A 13 3.917 -9.052 1.666 1.00 0.00 C ATOM 216 C SER A 13 3.099 -9.104 0.375 1.00 0.00 C ATOM 217 O SER A 13 3.300 -9.972 -0.454 1.00 0.00 O ATOM 218 CB SER A 13 3.201 -9.812 2.785 1.00 0.00 C ATOM 219 OG SER A 13 4.059 -9.900 3.916 1.00 0.00 O ATOM 0 H SER A 13 3.504 -7.446 3.004 1.00 0.00 H new ATOM 0 HA SER A 13 4.894 -9.484 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.277 -9.301 3.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.926 -10.810 2.444 1.00 0.00 H new ATOM 0 HG SER A 13 3.603 -10.385 4.635 1.00 0.00 H new ATOM 225 N ASN A 14 2.182 -8.180 0.196 1.00 0.00 N ATOM 226 CA ASN A 14 1.360 -8.188 -1.050 1.00 0.00 C ATOM 227 C ASN A 14 0.813 -6.799 -1.380 1.00 0.00 C ATOM 228 O ASN A 14 0.603 -5.974 -0.510 1.00 0.00 O ATOM 229 CB ASN A 14 0.216 -9.159 -0.769 1.00 0.00 C ATOM 230 CG ASN A 14 0.690 -10.593 -1.012 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.963 -11.321 -0.078 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.799 -11.033 -2.236 1.00 0.00 N ATOM 0 H ASN A 14 1.971 -7.429 0.854 1.00 0.00 H new ATOM 0 HA ASN A 14 1.957 -8.486 -1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.125 -9.047 0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.634 -8.932 -1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.113 -11.988 -2.409 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.570 -10.422 -3.020 1.00 0.00 H new ATOM 239 N GLU A 15 0.573 -6.546 -2.644 1.00 0.00 N ATOM 240 CA GLU A 15 0.025 -5.221 -3.066 1.00 0.00 C ATOM 241 C GLU A 15 -1.389 -5.044 -2.524 1.00 0.00 C ATOM 242 O GLU A 15 -1.837 -3.940 -2.305 1.00 0.00 O ATOM 243 CB GLU A 15 0.024 -5.246 -4.595 1.00 0.00 C ATOM 244 CG GLU A 15 -0.262 -3.843 -5.131 1.00 0.00 C ATOM 245 CD GLU A 15 -0.545 -3.916 -6.632 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.376 -4.212 -7.376 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.678 -3.673 -7.014 1.00 0.00 O ATOM 0 H GLU A 15 0.735 -7.205 -3.405 1.00 0.00 H new ATOM 0 HA GLU A 15 0.618 -4.390 -2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.988 -5.598 -4.964 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.730 -5.945 -4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.116 -3.411 -4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.590 -3.190 -4.943 1.00 0.00 H new ATOM 254 N LYS A 16 -2.085 -6.123 -2.280 1.00 0.00 N ATOM 255 CA LYS A 16 -3.464 -6.020 -1.716 1.00 0.00 C ATOM 256 C LYS A 16 -3.383 -5.335 -0.353 1.00 0.00 C ATOM 257 O LYS A 16 -4.278 -4.617 0.049 1.00 0.00 O ATOM 258 CB LYS A 16 -3.965 -7.456 -1.577 1.00 0.00 C ATOM 259 CG LYS A 16 -5.492 -7.474 -1.663 1.00 0.00 C ATOM 260 CD LYS A 16 -5.919 -7.446 -3.132 1.00 0.00 C ATOM 261 CE LYS A 16 -7.440 -7.294 -3.218 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.831 -8.044 -4.444 1.00 0.00 N ATOM 0 H LYS A 16 -1.757 -7.074 -2.447 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.137 -5.438 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.538 -8.079 -2.363 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.639 -7.876 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.884 -8.367 -1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.907 -6.615 -1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.430 -6.620 -3.648 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.606 -8.363 -3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.928 -7.701 -2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.729 -6.245 -3.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.861 -7.987 -4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.356 -7.629 -5.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.549 -9.040 -4.346 1.00 0.00 H new ATOM 276 N GLU A 17 -2.285 -5.520 0.336 1.00 0.00 N ATOM 277 CA GLU A 17 -2.100 -4.845 1.646 1.00 0.00 C ATOM 278 C GLU A 17 -1.749 -3.395 1.363 1.00 0.00 C ATOM 279 O GLU A 17 -2.268 -2.483 1.981 1.00 0.00 O ATOM 280 CB GLU A 17 -0.916 -5.548 2.308 1.00 0.00 C ATOM 281 CG GLU A 17 -1.416 -6.454 3.434 1.00 0.00 C ATOM 282 CD GLU A 17 -2.246 -7.595 2.844 1.00 0.00 C ATOM 283 OE1 GLU A 17 -3.427 -7.387 2.618 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.687 -8.658 2.629 1.00 0.00 O ATOM 0 H GLU A 17 -1.509 -6.113 0.042 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.984 -4.885 2.283 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.371 -6.137 1.570 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.219 -4.810 2.705 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.571 -6.857 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.018 -5.879 4.137 1.00 0.00 H new ATOM 291 N LEU A 18 -0.875 -3.182 0.409 1.00 0.00 N ATOM 292 CA LEU A 18 -0.493 -1.795 0.058 1.00 0.00 C ATOM 293 C LEU A 18 -1.706 -1.080 -0.517 1.00 0.00 C ATOM 294 O LEU A 18 -1.874 0.094 -0.332 1.00 0.00 O ATOM 295 CB LEU A 18 0.630 -1.896 -0.978 1.00 0.00 C ATOM 296 CG LEU A 18 1.497 -0.640 -0.867 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.668 -0.912 0.064 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.017 -0.217 -2.241 1.00 0.00 C ATOM 0 H LEU A 18 -0.415 -3.912 -0.136 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.151 -1.230 0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.230 -2.789 -0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.214 -1.984 -1.982 1.00 0.00 H new ATOM 0 HG LEU A 18 0.888 0.170 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.286 -0.017 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.293 -1.182 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.266 -1.732 -0.334 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.631 0.678 -2.138 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.617 -1.022 -2.667 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.175 -0.005 -2.899 1.00 0.00 H new ATOM 310 N ARG A 19 -2.579 -1.788 -1.186 1.00 0.00 N ATOM 311 CA ARG A 19 -3.810 -1.132 -1.732 1.00 0.00 C ATOM 312 C ARG A 19 -4.580 -0.480 -0.557 1.00 0.00 C ATOM 313 O ARG A 19 -5.290 0.493 -0.725 1.00 0.00 O ATOM 314 CB ARG A 19 -4.568 -2.276 -2.459 1.00 0.00 C ATOM 315 CG ARG A 19 -5.722 -2.833 -1.621 1.00 0.00 C ATOM 316 CD ARG A 19 -6.925 -1.918 -1.799 1.00 0.00 C ATOM 317 NE ARG A 19 -7.680 -2.486 -2.959 1.00 0.00 N ATOM 318 CZ ARG A 19 -8.506 -1.745 -3.674 1.00 0.00 C ATOM 319 NH1 ARG A 19 -8.719 -0.481 -3.390 1.00 0.00 N ATOM 320 NH2 ARG A 19 -9.133 -2.286 -4.683 1.00 0.00 N ATOM 0 H ARG A 19 -2.496 -2.786 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.634 -0.320 -2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.957 -1.906 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.870 -3.080 -2.692 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.966 -3.847 -1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.437 -2.886 -0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.541 -1.898 -0.900 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.614 -0.892 -1.996 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.554 -3.468 -3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.241 -0.048 -2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.363 0.068 -3.960 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.982 -3.269 -4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.774 -1.726 -5.245 1.00 0.00 H new ATOM 334 N ASP A 20 -4.376 -0.990 0.635 1.00 0.00 N ATOM 335 CA ASP A 20 -5.010 -0.396 1.842 1.00 0.00 C ATOM 336 C ASP A 20 -4.041 0.645 2.409 1.00 0.00 C ATOM 337 O ASP A 20 -4.442 1.682 2.904 1.00 0.00 O ATOM 338 CB ASP A 20 -5.203 -1.578 2.805 1.00 0.00 C ATOM 339 CG ASP A 20 -5.729 -1.074 4.152 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.007 -0.344 4.812 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.844 -1.427 4.500 1.00 0.00 O ATOM 0 H ASP A 20 -3.788 -1.803 0.819 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.961 0.102 1.653 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.903 -2.296 2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.257 -2.101 2.947 1.00 0.00 H new ATOM 346 N PHE A 21 -2.761 0.383 2.298 1.00 0.00 N ATOM 347 CA PHE A 21 -1.741 1.360 2.782 1.00 0.00 C ATOM 348 C PHE A 21 -1.771 2.579 1.863 1.00 0.00 C ATOM 349 O PHE A 21 -1.729 3.714 2.292 1.00 0.00 O ATOM 350 CB PHE A 21 -0.390 0.636 2.651 1.00 0.00 C ATOM 351 CG PHE A 21 0.630 1.274 3.575 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.302 1.533 4.915 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.908 1.608 3.095 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.239 2.126 5.769 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.844 2.198 3.955 1.00 0.00 C ATOM 356 CZ PHE A 21 2.509 2.457 5.289 1.00 0.00 C ATOM 0 H PHE A 21 -2.379 -0.471 1.891 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.919 1.691 3.805 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.508 -0.419 2.898 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.040 0.685 1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.678 1.274 5.289 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.168 1.410 2.066 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.981 2.328 6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.827 2.454 3.587 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.233 2.913 5.948 1.00 0.00 H new ATOM 366 N LEU A 22 -1.849 2.321 0.591 1.00 0.00 N ATOM 367 CA LEU A 22 -1.890 3.404 -0.424 1.00 0.00 C ATOM 368 C LEU A 22 -3.173 4.226 -0.282 1.00 0.00 C ATOM 369 O LEU A 22 -3.252 5.349 -0.748 1.00 0.00 O ATOM 370 CB LEU A 22 -1.873 2.670 -1.765 1.00 0.00 C ATOM 371 CG LEU A 22 -0.559 1.907 -1.913 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.757 0.747 -2.895 1.00 0.00 C ATOM 373 CD2 LEU A 22 0.558 2.839 -2.415 1.00 0.00 C ATOM 0 H LEU A 22 -1.887 1.379 0.203 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.060 4.102 -0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.715 1.980 -1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.986 3.382 -2.583 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.263 1.517 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.179 0.199 -3.004 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.528 0.077 -2.515 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.063 1.139 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.486 2.275 -2.513 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.279 3.251 -3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.701 3.652 -1.703 1.00 0.00 H new ATOM 385 N GLU A 23 -4.183 3.681 0.357 1.00 0.00 N ATOM 386 CA GLU A 23 -5.456 4.444 0.525 1.00 0.00 C ATOM 387 C GLU A 23 -5.182 5.705 1.340 1.00 0.00 C ATOM 388 O GLU A 23 -5.643 6.783 1.013 1.00 0.00 O ATOM 389 CB GLU A 23 -6.403 3.501 1.267 1.00 0.00 C ATOM 390 CG GLU A 23 -7.851 3.890 0.976 1.00 0.00 C ATOM 391 CD GLU A 23 -8.768 2.705 1.283 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.492 1.624 0.788 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.731 2.898 2.007 1.00 0.00 O ATOM 0 H GLU A 23 -4.178 2.747 0.766 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.888 4.760 -0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.224 2.472 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.212 3.548 2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.136 4.751 1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.957 4.185 -0.068 1.00 0.00 H new ATOM 400 N THR A 24 -4.393 5.577 2.371 1.00 0.00 N ATOM 401 CA THR A 24 -4.027 6.767 3.191 1.00 0.00 C ATOM 402 C THR A 24 -2.655 7.248 2.721 1.00 0.00 C ATOM 403 O THR A 24 -1.747 7.459 3.501 1.00 0.00 O ATOM 404 CB THR A 24 -3.983 6.280 4.647 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.593 7.356 5.489 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.982 5.129 4.796 1.00 0.00 C ATOM 0 H THR A 24 -3.984 4.696 2.682 1.00 0.00 H new ATOM 0 HA THR A 24 -4.731 7.594 3.098 1.00 0.00 H new ATOM 0 HB THR A 24 -4.973 5.924 4.931 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.741 7.724 5.176 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.963 4.795 5.834 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.282 4.301 4.154 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.988 5.471 4.507 1.00 0.00 H new ATOM 414 N PHE A 25 -2.505 7.378 1.430 1.00 0.00 N ATOM 415 CA PHE A 25 -1.202 7.795 0.847 1.00 0.00 C ATOM 416 C PHE A 25 -1.440 8.618 -0.419 1.00 0.00 C ATOM 417 O PHE A 25 -1.032 9.759 -0.523 1.00 0.00 O ATOM 418 CB PHE A 25 -0.528 6.452 0.529 1.00 0.00 C ATOM 419 CG PHE A 25 0.764 6.586 -0.269 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.411 7.820 -0.460 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.310 5.427 -0.828 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.595 7.881 -1.209 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.486 5.486 -1.577 1.00 0.00 C ATOM 424 CZ PHE A 25 3.130 6.713 -1.768 1.00 0.00 C ATOM 0 H PHE A 25 -3.243 7.210 0.747 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.598 8.423 1.502 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.315 5.933 1.463 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.226 5.829 -0.030 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.996 8.720 -0.030 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.817 4.478 -0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.094 8.828 -1.355 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.898 4.586 -2.008 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.041 6.760 -2.347 1.00 0.00 H new ATOM 434 N THR A 26 -2.097 8.032 -1.373 1.00 0.00 N ATOM 435 CA THR A 26 -2.380 8.747 -2.655 1.00 0.00 C ATOM 436 C THR A 26 -3.883 9.012 -2.798 1.00 0.00 C ATOM 437 O THR A 26 -4.398 9.127 -3.894 1.00 0.00 O ATOM 438 CB THR A 26 -1.895 7.799 -3.753 1.00 0.00 C ATOM 439 OG1 THR A 26 -2.543 6.543 -3.613 1.00 0.00 O ATOM 440 CG2 THR A 26 -0.381 7.612 -3.634 1.00 0.00 C ATOM 0 H THR A 26 -2.456 7.079 -1.325 1.00 0.00 H new ATOM 0 HA THR A 26 -1.883 9.716 -2.704 1.00 0.00 H new ATOM 0 HB THR A 26 -2.131 8.221 -4.730 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.234 5.935 -4.317 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.035 6.936 -4.416 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.114 8.577 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.142 7.189 -2.658 1.00 0.00 H new ATOM 448 N GLY A 27 -4.587 9.114 -1.697 1.00 0.00 N ATOM 449 CA GLY A 27 -6.056 9.375 -1.760 1.00 0.00 C ATOM 450 C GLY A 27 -6.758 8.238 -2.509 1.00 0.00 C ATOM 451 O GLY A 27 -7.807 8.426 -3.093 1.00 0.00 O ATOM 0 H GLY A 27 -4.205 9.027 -0.755 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.462 9.463 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.244 10.324 -2.263 1.00 0.00 H new ATOM 455 N ARG A 28 -6.188 7.055 -2.494 1.00 0.00 N ATOM 456 CA ARG A 28 -6.814 5.888 -3.202 1.00 0.00 C ATOM 457 C ARG A 28 -7.142 6.242 -4.658 1.00 0.00 C ATOM 458 O ARG A 28 -8.115 5.714 -5.171 1.00 0.00 O ATOM 459 CB ARG A 28 -8.095 5.584 -2.423 1.00 0.00 C ATOM 460 CG ARG A 28 -8.576 4.172 -2.761 1.00 0.00 C ATOM 461 CD ARG A 28 -10.098 4.096 -2.598 1.00 0.00 C ATOM 462 NE ARG A 28 -10.479 2.720 -3.052 1.00 0.00 N ATOM 463 CZ ARG A 28 -11.712 2.271 -2.922 1.00 0.00 C ATOM 464 NH1 ARG A 28 -12.661 3.008 -2.393 1.00 0.00 N ATOM 465 NH2 ARG A 28 -11.997 1.064 -3.331 1.00 0.00 N ATOM 466 OXT ARG A 28 -6.414 7.035 -5.234 1.00 0.00 O ATOM 0 H ARG A 28 -5.310 6.845 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.142 5.031 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.911 5.670 -1.352 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.867 6.312 -2.673 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.296 3.916 -3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.093 3.446 -2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.391 4.263 -1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.596 4.859 -3.197 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.770 2.118 -3.470 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.453 3.953 -2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.606 2.636 -2.305 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.270 0.481 -3.745 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.947 0.704 -3.236 1.00 0.00 H new TER 480 ARG A 28