USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 136:sc= 0.0167 (180deg=-0.053) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -114:sc= -1.33 (180deg=-3.39!) USER MOD Single : A 13 MET CE :methyl -173:sc= 0 (180deg=-0.0281) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.115 K(o=-0.11,f=-1.4!) USER MOD Single : A 23 ASN : amide:sc= -1.55 K(o=-1.6,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.647 -8.360 6.026 1.00 0.00 N ATOM 2 CA GLU A 1 -12.899 -7.725 4.909 1.00 0.00 C ATOM 3 C GLU A 1 -12.601 -8.732 3.803 1.00 0.00 C ATOM 4 O GLU A 1 -12.350 -9.908 4.070 1.00 0.00 O ATOM 5 CB GLU A 1 -11.595 -7.147 5.461 1.00 0.00 C ATOM 6 CG GLU A 1 -10.667 -8.196 6.052 1.00 0.00 C ATOM 7 CD GLU A 1 -9.285 -7.650 6.352 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.471 -7.547 5.410 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.016 -7.325 7.528 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.244 -8.052 6.934 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.647 -8.079 5.978 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.574 -9.395 5.949 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.508 -6.932 4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.073 -6.621 4.661 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.830 -6.409 6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.106 -8.588 6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.580 -9.032 5.358 1.00 0.00 H new ATOM 18 N THR A 2 -12.630 -8.264 2.559 1.00 0.00 N ATOM 19 CA THR A 2 -12.363 -9.123 1.412 1.00 0.00 C ATOM 20 C THR A 2 -10.867 -9.203 1.129 1.00 0.00 C ATOM 21 O THR A 2 -10.056 -8.624 1.852 1.00 0.00 O ATOM 22 CB THR A 2 -13.101 -8.604 0.177 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.486 -7.427 -0.317 1.00 0.00 O ATOM 24 CG2 THR A 2 -14.557 -8.285 0.440 1.00 0.00 C ATOM 0 H THR A 2 -12.836 -7.294 2.320 1.00 0.00 H new ATOM 0 HA THR A 2 -12.724 -10.124 1.648 1.00 0.00 H new ATOM 0 HB THR A 2 -13.049 -9.413 -0.552 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.971 -7.111 -1.108 1.00 0.00 H new ATOM 0 HG21 THR A 2 -15.021 -7.922 -0.477 1.00 0.00 H new ATOM 0 HG22 THR A 2 -15.072 -9.185 0.776 1.00 0.00 H new ATOM 0 HG23 THR A 2 -14.628 -7.518 1.211 1.00 0.00 H new ATOM 32 N SER A 3 -10.508 -9.923 0.071 1.00 0.00 N ATOM 33 CA SER A 3 -9.108 -10.079 -0.308 1.00 0.00 C ATOM 34 C SER A 3 -8.565 -8.793 -0.923 1.00 0.00 C ATOM 35 O SER A 3 -7.413 -8.424 -0.697 1.00 0.00 O ATOM 36 CB SER A 3 -8.951 -11.235 -1.296 1.00 0.00 C ATOM 37 OG SER A 3 -9.592 -12.405 -0.818 1.00 0.00 O ATOM 0 H SER A 3 -11.167 -10.407 -0.539 1.00 0.00 H new ATOM 0 HA SER A 3 -8.536 -10.300 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.374 -10.953 -2.260 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.892 -11.437 -1.459 1.00 0.00 H new ATOM 0 HG SER A 3 -9.479 -13.129 -1.469 1.00 0.00 H new ATOM 43 N GLU A 4 -9.401 -8.115 -1.702 1.00 0.00 N ATOM 44 CA GLU A 4 -9.006 -6.871 -2.350 1.00 0.00 C ATOM 45 C GLU A 4 -8.655 -5.806 -1.316 1.00 0.00 C ATOM 46 O GLU A 4 -7.752 -4.995 -1.526 1.00 0.00 O ATOM 47 CB GLU A 4 -10.127 -6.365 -3.259 1.00 0.00 C ATOM 48 CG GLU A 4 -9.639 -5.476 -4.392 1.00 0.00 C ATOM 49 CD GLU A 4 -10.736 -5.137 -5.382 1.00 0.00 C ATOM 50 OE1 GLU A 4 -11.375 -6.075 -5.904 1.00 0.00 O ATOM 51 OE2 GLU A 4 -10.957 -3.934 -5.635 1.00 0.00 O ATOM 0 H GLU A 4 -10.358 -8.407 -1.900 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.121 -7.072 -2.954 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.655 -7.220 -3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.848 -5.810 -2.658 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.233 -4.554 -3.976 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.824 -5.976 -4.916 1.00 0.00 H new ATOM 58 N GLU A 5 -9.376 -5.813 -0.199 1.00 0.00 N ATOM 59 CA GLU A 5 -9.141 -4.846 0.867 1.00 0.00 C ATOM 60 C GLU A 5 -7.770 -5.059 1.502 1.00 0.00 C ATOM 61 O GLU A 5 -7.120 -4.105 1.933 1.00 0.00 O ATOM 62 CB GLU A 5 -10.233 -4.956 1.933 1.00 0.00 C ATOM 63 CG GLU A 5 -11.636 -4.732 1.391 1.00 0.00 C ATOM 64 CD GLU A 5 -12.175 -3.356 1.720 1.00 0.00 C ATOM 65 OE1 GLU A 5 -12.348 -3.057 2.920 1.00 0.00 O ATOM 66 OE2 GLU A 5 -12.428 -2.575 0.777 1.00 0.00 O ATOM 0 H GLU A 5 -10.127 -6.477 -0.009 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.168 -3.847 0.431 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.183 -5.943 2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.036 -4.228 2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.629 -4.866 0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.305 -5.488 1.802 1.00 0.00 H new ATOM 73 N ARG A 6 -7.337 -6.314 1.557 1.00 0.00 N ATOM 74 CA ARG A 6 -6.042 -6.650 2.140 1.00 0.00 C ATOM 75 C ARG A 6 -4.903 -6.102 1.285 1.00 0.00 C ATOM 76 O ARG A 6 -3.891 -5.636 1.808 1.00 0.00 O ATOM 77 CB ARG A 6 -5.905 -8.167 2.290 1.00 0.00 C ATOM 78 CG ARG A 6 -5.929 -8.639 3.735 1.00 0.00 C ATOM 79 CD ARG A 6 -5.438 -10.072 3.861 1.00 0.00 C ATOM 80 NE ARG A 6 -6.366 -11.025 3.257 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.367 -12.328 3.522 1.00 0.00 C ATOM 82 NH1 ARG A 6 -5.492 -12.839 4.380 1.00 0.00 N ATOM 83 NH2 ARG A 6 -7.245 -13.125 2.929 1.00 0.00 N ATOM 0 H ARG A 6 -7.862 -7.115 1.206 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.983 -6.190 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.714 -8.652 1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.971 -8.487 1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.305 -7.985 4.343 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.944 -8.565 4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.462 -10.164 3.384 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.302 -10.317 4.914 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.054 -10.670 2.593 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.814 -12.231 4.840 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.498 -13.839 4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.920 -12.739 2.269 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.245 -14.124 3.133 1.00 0.00 H new ATOM 97 N ALA A 7 -5.076 -6.161 -0.031 1.00 0.00 N ATOM 98 CA ALA A 7 -4.063 -5.669 -0.956 1.00 0.00 C ATOM 99 C ALA A 7 -3.923 -4.153 -0.863 1.00 0.00 C ATOM 100 O ALA A 7 -2.856 -3.601 -1.126 1.00 0.00 O ATOM 101 CB ALA A 7 -4.404 -6.083 -2.380 1.00 0.00 C ATOM 0 H ALA A 7 -5.908 -6.544 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.107 -6.113 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.639 -5.709 -3.061 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.445 -7.170 -2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.372 -5.667 -2.658 1.00 0.00 H new ATOM 107 N ALA A 8 -5.009 -3.486 -0.485 1.00 0.00 N ATOM 108 CA ALA A 8 -5.004 -2.034 -0.355 1.00 0.00 C ATOM 109 C ALA A 8 -4.134 -1.593 0.818 1.00 0.00 C ATOM 110 O ALA A 8 -3.587 -0.490 0.817 1.00 0.00 O ATOM 111 CB ALA A 8 -6.423 -1.515 -0.186 1.00 0.00 C ATOM 0 H ALA A 8 -5.902 -3.927 -0.264 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.581 -1.612 -1.267 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.404 -0.429 -0.090 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.018 -1.792 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.866 -1.951 0.710 1.00 0.00 H new ATOM 117 N ARG A 9 -4.012 -2.460 1.818 1.00 0.00 N ATOM 118 CA ARG A 9 -3.210 -2.161 2.999 1.00 0.00 C ATOM 119 C ARG A 9 -1.722 -2.168 2.664 1.00 0.00 C ATOM 120 O ARG A 9 -0.998 -1.227 2.989 1.00 0.00 O ATOM 121 CB ARG A 9 -3.500 -3.173 4.108 1.00 0.00 C ATOM 122 CG ARG A 9 -4.580 -2.720 5.078 1.00 0.00 C ATOM 123 CD ARG A 9 -4.234 -3.091 6.511 1.00 0.00 C ATOM 124 NE ARG A 9 -2.966 -2.505 6.937 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.567 -2.443 8.205 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.334 -2.925 9.175 1.00 0.00 N ATOM 127 NH2 ARG A 9 -1.397 -1.895 8.506 1.00 0.00 N ATOM 0 H ARG A 9 -4.459 -3.377 1.834 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.480 -1.164 3.347 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.802 -4.118 3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.582 -3.364 4.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.709 -1.640 5.002 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.532 -3.175 4.803 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.030 -2.754 7.175 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.181 -4.176 6.602 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.350 -2.121 6.221 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.235 -3.346 8.951 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.022 -2.874 10.145 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.803 -1.521 7.766 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.091 -1.847 9.478 1.00 0.00 H new ATOM 141 N LEU A 10 -1.269 -3.236 2.014 1.00 0.00 N ATOM 142 CA LEU A 10 0.134 -3.364 1.639 1.00 0.00 C ATOM 143 C LEU A 10 0.493 -2.392 0.517 1.00 0.00 C ATOM 144 O LEU A 10 1.648 -1.986 0.382 1.00 0.00 O ATOM 145 CB LEU A 10 0.441 -4.800 1.206 1.00 0.00 C ATOM 146 CG LEU A 10 -0.184 -5.224 -0.125 1.00 0.00 C ATOM 147 CD1 LEU A 10 0.816 -5.062 -1.261 1.00 0.00 C ATOM 148 CD2 LEU A 10 -0.679 -6.661 -0.049 1.00 0.00 C ATOM 0 H LEU A 10 -1.853 -4.025 1.736 1.00 0.00 H new ATOM 0 HA LEU A 10 0.739 -3.119 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.522 -4.919 1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.095 -5.480 1.985 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.038 -4.577 -0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.354 -5.368 -2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.121 -4.018 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.690 -5.684 -1.068 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.120 -6.945 -1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.158 -7.323 0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.430 -6.746 0.737 1.00 0.00 H new ATOM 160 N ALA A 11 -0.501 -2.019 -0.281 1.00 0.00 N ATOM 161 CA ALA A 11 -0.286 -1.093 -1.386 1.00 0.00 C ATOM 162 C ALA A 11 -0.340 0.351 -0.902 1.00 0.00 C ATOM 163 O ALA A 11 0.328 1.227 -1.451 1.00 0.00 O ATOM 164 CB ALA A 11 -1.320 -1.325 -2.479 1.00 0.00 C ATOM 0 H ALA A 11 -1.463 -2.344 -0.183 1.00 0.00 H new ATOM 0 HA ALA A 11 0.706 -1.277 -1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.147 -0.626 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.235 -2.347 -2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.320 -1.168 -2.073 1.00 0.00 H new ATOM 170 N LYS A 12 -1.139 0.588 0.132 1.00 0.00 N ATOM 171 CA LYS A 12 -1.283 1.923 0.697 1.00 0.00 C ATOM 172 C LYS A 12 -0.040 2.311 1.491 1.00 0.00 C ATOM 173 O LYS A 12 0.417 3.453 1.432 1.00 0.00 O ATOM 174 CB LYS A 12 -2.519 1.984 1.596 1.00 0.00 C ATOM 175 CG LYS A 12 -2.748 3.347 2.227 1.00 0.00 C ATOM 176 CD LYS A 12 -3.910 3.319 3.206 1.00 0.00 C ATOM 177 CE LYS A 12 -5.219 2.983 2.509 1.00 0.00 C ATOM 178 NZ LYS A 12 -5.386 1.515 2.310 1.00 0.00 N ATOM 0 H LYS A 12 -1.697 -0.128 0.596 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.403 2.631 -0.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.397 1.712 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.420 1.240 2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.843 3.667 2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.946 4.082 1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.713 2.583 3.986 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.997 4.288 3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.052 3.366 3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.255 3.486 1.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.369 1.298 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.610 1.010 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.295 1.211 2.714 1.00 0.00 H new ATOM 192 N MET A 13 0.504 1.351 2.233 1.00 0.00 N ATOM 193 CA MET A 13 1.696 1.590 3.037 1.00 0.00 C ATOM 194 C MET A 13 2.903 1.864 2.146 1.00 0.00 C ATOM 195 O MET A 13 3.676 2.788 2.397 1.00 0.00 O ATOM 196 CB MET A 13 1.978 0.390 3.942 1.00 0.00 C ATOM 197 CG MET A 13 2.828 0.728 5.155 1.00 0.00 C ATOM 198 SD MET A 13 1.916 1.654 6.404 1.00 0.00 S ATOM 199 CE MET A 13 1.322 0.324 7.446 1.00 0.00 C ATOM 0 H MET A 13 0.138 0.401 2.294 1.00 0.00 H new ATOM 0 HA MET A 13 1.516 2.468 3.658 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.031 -0.031 4.279 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.481 -0.383 3.360 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.208 -0.194 5.596 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.694 1.309 4.837 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.637 0.725 8.193 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.801 -0.412 6.834 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.166 -0.151 7.946 1.00 0.00 H new ATOM 209 N SER A 14 3.055 1.055 1.101 1.00 0.00 N ATOM 210 CA SER A 14 4.166 1.210 0.171 1.00 0.00 C ATOM 211 C SER A 14 4.077 2.544 -0.565 1.00 0.00 C ATOM 212 O SER A 14 5.095 3.132 -0.929 1.00 0.00 O ATOM 213 CB SER A 14 4.180 0.058 -0.836 1.00 0.00 C ATOM 214 OG SER A 14 5.405 0.015 -1.547 1.00 0.00 O ATOM 0 H SER A 14 2.422 0.286 0.878 1.00 0.00 H new ATOM 0 HA SER A 14 5.093 1.193 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.026 -0.887 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.353 0.174 -1.537 1.00 0.00 H new ATOM 0 HG SER A 14 5.388 -0.731 -2.183 1.00 0.00 H new ATOM 220 N ALA A 15 2.853 3.015 -0.780 1.00 0.00 N ATOM 221 CA ALA A 15 2.630 4.278 -1.470 1.00 0.00 C ATOM 222 C ALA A 15 3.062 5.460 -0.608 1.00 0.00 C ATOM 223 O ALA A 15 3.702 6.393 -1.092 1.00 0.00 O ATOM 224 CB ALA A 15 1.166 4.416 -1.861 1.00 0.00 C ATOM 0 H ALA A 15 2.000 2.539 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 15 3.238 4.280 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.015 5.365 -2.376 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.887 3.596 -2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.546 4.386 -0.965 1.00 0.00 H new ATOM 230 N TYR A 16 2.710 5.410 0.672 1.00 0.00 N ATOM 231 CA TYR A 16 3.062 6.477 1.603 1.00 0.00 C ATOM 232 C TYR A 16 4.573 6.558 1.790 1.00 0.00 C ATOM 233 O TYR A 16 5.124 7.636 2.016 1.00 0.00 O ATOM 234 CB TYR A 16 2.381 6.248 2.954 1.00 0.00 C ATOM 235 CG TYR A 16 2.662 7.335 3.967 1.00 0.00 C ATOM 236 CD1 TYR A 16 1.969 8.539 3.934 1.00 0.00 C ATOM 237 CD2 TYR A 16 3.621 7.157 4.956 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.224 9.534 4.858 1.00 0.00 C ATOM 239 CE2 TYR A 16 3.881 8.148 5.885 1.00 0.00 C ATOM 240 CZ TYR A 16 3.179 9.334 5.831 1.00 0.00 C ATOM 241 OH TYR A 16 3.436 10.322 6.753 1.00 0.00 O ATOM 0 H TYR A 16 2.182 4.643 1.089 1.00 0.00 H new ATOM 0 HA TYR A 16 2.714 7.421 1.184 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.304 6.176 2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.710 5.291 3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.219 8.700 3.174 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.173 6.230 5.000 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.677 10.464 4.818 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.629 7.994 6.648 1.00 0.00 H new ATOM 0 HH TYR A 16 4.136 10.020 7.369 1.00 0.00 H new ATOM 251 N ALA A 17 5.238 5.412 1.693 1.00 0.00 N ATOM 252 CA ALA A 17 6.687 5.354 1.852 1.00 0.00 C ATOM 253 C ALA A 17 7.395 5.764 0.564 1.00 0.00 C ATOM 254 O ALA A 17 8.355 6.533 0.592 1.00 0.00 O ATOM 255 CB ALA A 17 7.115 3.954 2.269 1.00 0.00 C ATOM 0 H ALA A 17 4.798 4.511 1.505 1.00 0.00 H new ATOM 0 HA ALA A 17 6.973 6.058 2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.198 3.924 2.384 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.642 3.696 3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.811 3.238 1.505 1.00 0.00 H new ATOM 261 N ALA A 18 6.914 5.245 -0.561 1.00 0.00 N ATOM 262 CA ALA A 18 7.501 5.558 -1.858 1.00 0.00 C ATOM 263 C ALA A 18 7.397 7.049 -2.162 1.00 0.00 C ATOM 264 O ALA A 18 8.259 7.617 -2.833 1.00 0.00 O ATOM 265 CB ALA A 18 6.824 4.746 -2.951 1.00 0.00 C ATOM 0 H ALA A 18 6.120 4.606 -0.600 1.00 0.00 H new ATOM 0 HA ALA A 18 8.558 5.294 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.271 4.989 -3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.954 3.683 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.760 4.983 -2.975 1.00 0.00 H new ATOM 271 N GLN A 19 6.338 7.676 -1.663 1.00 0.00 N ATOM 272 CA GLN A 19 6.122 9.102 -1.880 1.00 0.00 C ATOM 273 C GLN A 19 6.984 9.933 -0.936 1.00 0.00 C ATOM 274 O GLN A 19 7.427 11.027 -1.283 1.00 0.00 O ATOM 275 CB GLN A 19 4.644 9.451 -1.684 1.00 0.00 C ATOM 276 CG GLN A 19 4.106 10.425 -2.720 1.00 0.00 C ATOM 277 CD GLN A 19 2.736 10.030 -3.236 1.00 0.00 C ATOM 278 OE1 GLN A 19 2.012 9.272 -2.590 1.00 0.00 O ATOM 279 NE2 GLN A 19 2.374 10.544 -4.405 1.00 0.00 N ATOM 0 H GLN A 19 5.616 7.220 -1.106 1.00 0.00 H new ATOM 0 HA GLN A 19 6.410 9.336 -2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.055 8.534 -1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.509 9.879 -0.691 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.052 11.422 -2.282 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.803 10.482 -3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.007 11.168 -4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.463 10.315 -4.803 1.00 0.00 H new ATOM 288 N ARG A 20 7.219 9.403 0.261 1.00 0.00 N ATOM 289 CA ARG A 20 8.029 10.094 1.258 1.00 0.00 C ATOM 290 C ARG A 20 9.516 9.888 0.986 1.00 0.00 C ATOM 291 O ARG A 20 10.336 10.762 1.269 1.00 0.00 O ATOM 292 CB ARG A 20 7.682 9.596 2.661 1.00 0.00 C ATOM 293 CG ARG A 20 6.523 10.344 3.303 1.00 0.00 C ATOM 294 CD ARG A 20 6.999 11.271 4.409 1.00 0.00 C ATOM 295 NE ARG A 20 7.504 10.533 5.564 1.00 0.00 N ATOM 296 CZ ARG A 20 7.643 11.059 6.778 1.00 0.00 C ATOM 297 NH1 ARG A 20 7.317 12.327 7.001 1.00 0.00 N ATOM 298 NH2 ARG A 20 8.108 10.318 7.773 1.00 0.00 N ATOM 0 H ARG A 20 6.860 8.498 0.564 1.00 0.00 H new ATOM 0 HA ARG A 20 7.810 11.160 1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.436 8.535 2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.561 9.689 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.998 10.923 2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.808 9.629 3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.784 11.922 4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.176 11.914 4.722 1.00 0.00 H new ATOM 0 HE ARG A 20 7.766 9.556 5.432 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.958 12.903 6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.426 12.725 7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.360 9.343 7.609 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.214 10.722 8.703 1.00 0.00 H new ATOM 312 N LEU A 21 9.857 8.727 0.437 1.00 0.00 N ATOM 313 CA LEU A 21 11.245 8.406 0.128 1.00 0.00 C ATOM 314 C LEU A 21 11.674 9.054 -1.184 1.00 0.00 C ATOM 315 O LEU A 21 12.703 9.726 -1.249 1.00 0.00 O ATOM 316 CB LEU A 21 11.434 6.889 0.050 1.00 0.00 C ATOM 317 CG LEU A 21 12.730 6.365 0.671 1.00 0.00 C ATOM 318 CD1 LEU A 21 13.937 7.015 0.012 1.00 0.00 C ATOM 319 CD2 LEU A 21 12.740 6.615 2.171 1.00 0.00 C ATOM 0 H LEU A 21 9.191 7.993 0.197 1.00 0.00 H new ATOM 0 HA LEU A 21 11.871 8.802 0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.591 6.407 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.403 6.588 -0.997 1.00 0.00 H new ATOM 0 HG LEU A 21 12.784 5.290 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.850 6.631 0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.937 6.786 -1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.890 8.095 0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.669 6.236 2.597 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.663 7.685 2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.895 6.103 2.631 1.00 0.00 H new ATOM 331 N ALA A 22 10.879 8.847 -2.229 1.00 0.00 N ATOM 332 CA ALA A 22 11.177 9.411 -3.540 1.00 0.00 C ATOM 333 C ALA A 22 10.646 10.836 -3.658 1.00 0.00 C ATOM 334 O ALA A 22 9.558 11.061 -4.188 1.00 0.00 O ATOM 335 CB ALA A 22 10.591 8.535 -4.636 1.00 0.00 C ATOM 0 H ALA A 22 10.023 8.293 -2.193 1.00 0.00 H new ATOM 0 HA ALA A 22 12.260 9.444 -3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.821 8.968 -5.610 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.022 7.536 -4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.510 8.473 -4.513 1.00 0.00 H new ATOM 341 N ASN A 23 11.421 11.794 -3.160 1.00 0.00 N ATOM 342 CA ASN A 23 11.028 13.198 -3.210 1.00 0.00 C ATOM 343 C ASN A 23 12.243 14.097 -3.415 1.00 0.00 C ATOM 344 O ASN A 23 12.185 14.975 -4.301 1.00 0.00 O ATOM 345 CB ASN A 23 10.299 13.591 -1.923 1.00 0.00 C ATOM 346 CG ASN A 23 8.798 13.405 -2.030 1.00 0.00 C ATOM 347 OD1 ASN A 23 8.283 12.999 -3.071 1.00 0.00 O ATOM 348 ND2 ASN A 23 8.087 13.700 -0.947 1.00 0.00 N ATOM 349 OXT ASN A 23 13.242 13.914 -2.689 1.00 0.00 O ATOM 0 H ASN A 23 12.324 11.624 -2.717 1.00 0.00 H new ATOM 0 HA ASN A 23 10.354 13.331 -4.056 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.679 12.991 -1.096 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.518 14.633 -1.688 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.073 13.593 -0.958 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.555 14.034 -0.105 1.00 0.00 H new TER 356 ASN A 23