USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0826 X(o=-0.083,f=-0.083) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= -0.221 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0308 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 16.033 4.362 -7.559 1.00 0.00 N ATOM 2 CA MET A 1 14.893 5.003 -6.841 1.00 0.00 C ATOM 3 C MET A 1 14.904 4.600 -5.365 1.00 0.00 C ATOM 4 O MET A 1 14.424 3.543 -5.006 1.00 0.00 O ATOM 5 CB MET A 1 13.639 4.469 -7.535 1.00 0.00 C ATOM 6 CG MET A 1 13.084 5.535 -8.481 1.00 0.00 C ATOM 7 SD MET A 1 12.119 4.737 -9.788 1.00 0.00 S ATOM 8 CE MET A 1 13.414 4.728 -11.053 1.00 0.00 C ATOM 0 H1 MET A 1 16.015 4.643 -8.560 1.00 0.00 H new ATOM 0 H2 MET A 1 16.930 4.668 -7.130 1.00 0.00 H new ATOM 0 H3 MET A 1 15.950 3.328 -7.488 1.00 0.00 H new ATOM 0 HA MET A 1 14.944 6.091 -6.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.877 3.563 -8.092 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.887 4.199 -6.793 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.459 6.237 -7.929 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.901 6.111 -8.917 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.029 4.270 -11.964 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.724 5.752 -11.264 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.270 4.157 -10.693 1.00 0.00 H new ATOM 20 N PRO A 2 15.457 5.462 -4.554 1.00 0.00 N ATOM 21 CA PRO A 2 15.535 5.196 -3.098 1.00 0.00 C ATOM 22 C PRO A 2 14.160 5.365 -2.445 1.00 0.00 C ATOM 23 O PRO A 2 13.961 6.216 -1.602 1.00 0.00 O ATOM 24 CB PRO A 2 16.513 6.254 -2.593 1.00 0.00 C ATOM 25 CG PRO A 2 16.435 7.365 -3.591 1.00 0.00 C ATOM 26 CD PRO A 2 16.055 6.752 -4.915 1.00 0.00 C ATOM 0 HA PRO A 2 15.855 4.180 -2.865 1.00 0.00 H new ATOM 0 HB2 PRO A 2 16.240 6.600 -1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 2 17.525 5.855 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 2 15.697 8.106 -3.284 1.00 0.00 H new ATOM 0 HG3 PRO A 2 17.392 7.881 -3.667 1.00 0.00 H new ATOM 0 HD2 PRO A 2 15.349 7.381 -5.457 1.00 0.00 H new ATOM 0 HD3 PRO A 2 16.925 6.622 -5.558 1.00 0.00 H new ATOM 34 N GLY A 3 13.211 4.555 -2.829 1.00 0.00 N ATOM 35 CA GLY A 3 11.849 4.659 -2.232 1.00 0.00 C ATOM 36 C GLY A 3 11.366 3.263 -1.841 1.00 0.00 C ATOM 37 O GLY A 3 10.196 2.946 -1.941 1.00 0.00 O ATOM 0 H GLY A 3 13.321 3.824 -3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 3 11.871 5.308 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 3 11.159 5.109 -2.946 1.00 0.00 H new ATOM 41 N THR A 4 12.262 2.423 -1.401 1.00 0.00 N ATOM 42 CA THR A 4 11.866 1.041 -1.009 1.00 0.00 C ATOM 43 C THR A 4 11.699 0.976 0.515 1.00 0.00 C ATOM 44 O THR A 4 10.822 0.308 1.025 1.00 0.00 O ATOM 45 CB THR A 4 12.954 0.061 -1.500 1.00 0.00 C ATOM 46 OG1 THR A 4 12.348 -0.941 -2.303 1.00 0.00 O ATOM 47 CG2 THR A 4 13.685 -0.609 -0.326 1.00 0.00 C ATOM 0 H THR A 4 13.254 2.635 -1.296 1.00 0.00 H new ATOM 0 HA THR A 4 10.915 0.764 -1.464 1.00 0.00 H new ATOM 0 HB THR A 4 13.686 0.627 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.034 -1.566 -2.619 1.00 0.00 H new ATOM 0 HG21 THR A 4 14.443 -1.291 -0.711 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.162 0.154 0.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.969 -1.166 0.278 1.00 0.00 H new ATOM 55 N ILE A 5 12.535 1.665 1.239 1.00 0.00 N ATOM 56 CA ILE A 5 12.428 1.642 2.724 1.00 0.00 C ATOM 57 C ILE A 5 11.032 2.105 3.138 1.00 0.00 C ATOM 58 O ILE A 5 10.360 1.467 3.924 1.00 0.00 O ATOM 59 CB ILE A 5 13.475 2.583 3.322 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.823 2.342 2.639 1.00 0.00 C ATOM 61 CG2 ILE A 5 13.606 2.312 4.822 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.200 3.567 1.805 1.00 0.00 C ATOM 0 H ILE A 5 13.288 2.243 0.867 1.00 0.00 H new ATOM 0 HA ILE A 5 12.599 0.629 3.088 1.00 0.00 H new ATOM 0 HB ILE A 5 13.168 3.617 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.592 2.148 3.387 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.767 1.459 2.002 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.352 2.982 5.249 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.645 2.482 5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.914 1.278 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.160 3.395 1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.436 3.741 1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.273 4.440 2.453 1.00 0.00 H new ATOM 74 N LYS A 6 10.589 3.213 2.611 1.00 0.00 N ATOM 75 CA LYS A 6 9.236 3.721 2.971 1.00 0.00 C ATOM 76 C LYS A 6 8.193 2.649 2.652 1.00 0.00 C ATOM 77 O LYS A 6 7.230 2.474 3.371 1.00 0.00 O ATOM 78 CB LYS A 6 8.932 4.987 2.165 1.00 0.00 C ATOM 79 CG LYS A 6 7.475 5.398 2.387 1.00 0.00 C ATOM 80 CD LYS A 6 7.298 6.872 2.017 1.00 0.00 C ATOM 81 CE LYS A 6 5.939 7.367 2.518 1.00 0.00 C ATOM 82 NZ LYS A 6 5.188 7.736 1.287 1.00 0.00 N ATOM 0 H LYS A 6 11.106 3.789 1.946 1.00 0.00 H new ATOM 0 HA LYS A 6 9.206 3.956 4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.599 5.794 2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.113 4.808 1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.815 4.778 1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.195 5.237 3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.098 7.467 2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.366 6.997 0.936 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.419 6.592 3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.051 8.223 3.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.244 8.085 1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.704 8.481 0.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.091 6.900 0.676 1.00 0.00 H new ATOM 96 N GLU A 7 8.379 1.928 1.581 1.00 0.00 N ATOM 97 CA GLU A 7 7.397 0.867 1.223 1.00 0.00 C ATOM 98 C GLU A 7 7.357 -0.176 2.339 1.00 0.00 C ATOM 99 O GLU A 7 6.310 -0.521 2.842 1.00 0.00 O ATOM 100 CB GLU A 7 7.817 0.195 -0.085 1.00 0.00 C ATOM 101 CG GLU A 7 8.079 1.264 -1.147 1.00 0.00 C ATOM 102 CD GLU A 7 6.850 1.401 -2.047 1.00 0.00 C ATOM 103 OE1 GLU A 7 5.749 1.285 -1.534 1.00 0.00 O ATOM 104 OE2 GLU A 7 7.030 1.617 -3.234 1.00 0.00 O ATOM 0 H GLU A 7 9.166 2.027 0.940 1.00 0.00 H new ATOM 0 HA GLU A 7 6.410 1.312 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.714 -0.403 0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.036 -0.485 -0.424 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.302 2.218 -0.670 1.00 0.00 H new ATOM 0 HG3 GLU A 7 8.951 0.994 -1.743 1.00 0.00 H new ATOM 111 N ASN A 8 8.489 -0.676 2.742 1.00 0.00 N ATOM 112 CA ASN A 8 8.491 -1.685 3.835 1.00 0.00 C ATOM 113 C ASN A 8 7.681 -1.144 5.014 1.00 0.00 C ATOM 114 O ASN A 8 7.234 -1.885 5.867 1.00 0.00 O ATOM 115 CB ASN A 8 9.920 -1.957 4.281 1.00 0.00 C ATOM 116 CG ASN A 8 9.910 -2.922 5.469 1.00 0.00 C ATOM 117 OD1 ASN A 8 10.077 -2.512 6.599 1.00 0.00 O ATOM 118 ND2 ASN A 8 9.719 -4.195 5.257 1.00 0.00 N ATOM 0 H ASN A 8 9.406 -0.433 2.366 1.00 0.00 H new ATOM 0 HA ASN A 8 8.047 -2.614 3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.494 -2.383 3.458 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.409 -1.024 4.561 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.710 -4.847 6.041 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.579 -4.538 4.307 1.00 0.00 H new ATOM 125 N ILE A 9 7.498 0.149 5.072 1.00 0.00 N ATOM 126 CA ILE A 9 6.727 0.749 6.198 1.00 0.00 C ATOM 127 C ILE A 9 5.364 1.238 5.709 1.00 0.00 C ATOM 128 O ILE A 9 4.526 1.643 6.491 1.00 0.00 O ATOM 129 CB ILE A 9 7.506 1.930 6.747 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.906 1.460 7.122 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.795 2.481 7.985 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.661 2.611 7.769 1.00 0.00 C ATOM 0 H ILE A 9 7.851 0.816 4.386 1.00 0.00 H new ATOM 0 HA ILE A 9 6.577 -0.005 6.971 1.00 0.00 H new ATOM 0 HB ILE A 9 7.570 2.717 5.996 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.848 0.615 7.809 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.437 1.114 6.235 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.355 3.329 8.379 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.790 2.804 7.714 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.733 1.703 8.746 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.664 2.282 8.040 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.729 3.442 7.067 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.131 2.936 8.665 1.00 0.00 H new ATOM 144 N ILE A 10 5.133 1.216 4.428 1.00 0.00 N ATOM 145 CA ILE A 10 3.820 1.691 3.903 1.00 0.00 C ATOM 146 C ILE A 10 3.227 0.598 3.023 1.00 0.00 C ATOM 147 O ILE A 10 2.049 0.311 3.056 1.00 0.00 O ATOM 148 CB ILE A 10 4.045 2.987 3.097 1.00 0.00 C ATOM 149 CG1 ILE A 10 2.982 4.010 3.492 1.00 0.00 C ATOM 150 CG2 ILE A 10 3.960 2.731 1.584 1.00 0.00 C ATOM 151 CD1 ILE A 10 1.599 3.357 3.444 1.00 0.00 C ATOM 0 H ILE A 10 5.793 0.891 3.721 1.00 0.00 H new ATOM 0 HA ILE A 10 3.127 1.904 4.717 1.00 0.00 H new ATOM 0 HB ILE A 10 5.043 3.362 3.323 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.182 4.389 4.494 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.016 4.864 2.816 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.123 3.665 1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.722 2.008 1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.974 2.338 1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.841 4.088 3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.400 3.000 2.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.569 2.517 4.138 1.00 0.00 H new ATOM 163 N PHE A 11 4.060 -0.008 2.243 1.00 0.00 N ATOM 164 CA PHE A 11 3.623 -1.088 1.345 1.00 0.00 C ATOM 165 C PHE A 11 2.758 -2.082 2.123 1.00 0.00 C ATOM 166 O PHE A 11 1.850 -2.685 1.585 1.00 0.00 O ATOM 167 CB PHE A 11 4.877 -1.769 0.826 1.00 0.00 C ATOM 168 CG PHE A 11 4.688 -2.141 -0.614 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.137 -1.215 -1.502 1.00 0.00 C ATOM 170 CD2 PHE A 11 5.066 -3.408 -1.059 1.00 0.00 C ATOM 171 CE1 PHE A 11 3.961 -1.557 -2.848 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.892 -3.755 -2.403 1.00 0.00 C ATOM 173 CZ PHE A 11 4.338 -2.829 -3.299 1.00 0.00 C ATOM 0 H PHE A 11 5.055 0.209 2.191 1.00 0.00 H new ATOM 0 HA PHE A 11 3.029 -0.700 0.517 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.734 -1.104 0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.091 -2.660 1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.847 -0.236 -1.151 1.00 0.00 H new ATOM 0 HD2 PHE A 11 5.492 -4.120 -0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.536 -0.842 -3.537 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.184 -4.735 -2.750 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.202 -3.096 -4.337 1.00 0.00 H new ATOM 183 N GLY A 12 3.028 -2.250 3.388 1.00 0.00 N ATOM 184 CA GLY A 12 2.216 -3.197 4.205 1.00 0.00 C ATOM 185 C GLY A 12 0.959 -2.479 4.699 1.00 0.00 C ATOM 186 O GLY A 12 -0.133 -3.009 4.646 1.00 0.00 O ATOM 0 H GLY A 12 3.776 -1.773 3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.942 -4.068 3.610 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.799 -3.560 5.051 1.00 0.00 H new ATOM 190 N VAL A 13 1.107 -1.271 5.170 1.00 0.00 N ATOM 191 CA VAL A 13 -0.076 -0.508 5.659 1.00 0.00 C ATOM 192 C VAL A 13 -0.922 -0.082 4.459 1.00 0.00 C ATOM 193 O VAL A 13 -2.096 0.208 4.583 1.00 0.00 O ATOM 194 CB VAL A 13 0.399 0.732 6.418 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.811 1.546 6.880 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.218 0.300 7.637 1.00 0.00 C ATOM 0 H VAL A 13 1.998 -0.779 5.237 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.671 -1.132 6.326 1.00 0.00 H new ATOM 0 HB VAL A 13 1.017 1.344 5.761 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.470 2.429 7.421 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.395 1.854 6.013 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.431 0.935 7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.557 1.183 8.179 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.599 -0.313 8.293 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.082 -0.278 7.309 1.00 0.00 H new ATOM 206 N SER A 14 -0.329 -0.046 3.298 1.00 0.00 N ATOM 207 CA SER A 14 -1.087 0.354 2.080 1.00 0.00 C ATOM 208 C SER A 14 -1.854 -0.856 1.552 1.00 0.00 C ATOM 209 O SER A 14 -3.032 -0.781 1.286 1.00 0.00 O ATOM 210 CB SER A 14 -0.110 0.847 1.011 1.00 0.00 C ATOM 211 OG SER A 14 -0.566 2.090 0.494 1.00 0.00 O ATOM 0 H SER A 14 0.652 -0.277 3.140 1.00 0.00 H new ATOM 0 HA SER A 14 -1.786 1.154 2.326 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.886 0.961 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.031 0.114 0.209 1.00 0.00 H new ATOM 0 HG SER A 14 0.059 2.409 -0.190 1.00 0.00 H new ATOM 217 N TYR A 15 -1.197 -1.975 1.408 1.00 0.00 N ATOM 218 CA TYR A 15 -1.897 -3.192 0.909 1.00 0.00 C ATOM 219 C TYR A 15 -3.129 -3.435 1.768 1.00 0.00 C ATOM 220 O TYR A 15 -4.226 -3.606 1.274 1.00 0.00 O ATOM 221 CB TYR A 15 -0.965 -4.392 1.029 1.00 0.00 C ATOM 222 CG TYR A 15 -1.292 -5.403 -0.044 1.00 0.00 C ATOM 223 CD1 TYR A 15 -0.991 -5.128 -1.383 1.00 0.00 C ATOM 224 CD2 TYR A 15 -1.895 -6.617 0.304 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.294 -6.070 -2.376 1.00 0.00 C ATOM 226 CE2 TYR A 15 -2.197 -7.559 -0.686 1.00 0.00 C ATOM 227 CZ TYR A 15 -1.896 -7.285 -2.026 1.00 0.00 C ATOM 228 OH TYR A 15 -2.194 -8.214 -3.002 1.00 0.00 O ATOM 0 H TYR A 15 -0.206 -2.098 1.614 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.186 -3.053 -0.133 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.072 -4.070 0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.068 -4.847 2.014 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.526 -4.191 -1.651 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.128 -6.827 1.338 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.063 -5.859 -3.410 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -2.662 -8.496 -0.417 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.607 -9.001 -2.589 1.00 0.00 H new ATOM 238 N ASP A 16 -2.951 -3.439 3.057 1.00 0.00 N ATOM 239 CA ASP A 16 -4.110 -3.657 3.965 1.00 0.00 C ATOM 240 C ASP A 16 -5.206 -2.649 3.616 1.00 0.00 C ATOM 241 O ASP A 16 -6.362 -2.829 3.947 1.00 0.00 O ATOM 242 CB ASP A 16 -3.666 -3.455 5.417 1.00 0.00 C ATOM 243 CG ASP A 16 -4.874 -3.593 6.347 1.00 0.00 C ATOM 244 OD1 ASP A 16 -5.745 -2.741 6.284 1.00 0.00 O ATOM 245 OD2 ASP A 16 -4.906 -4.547 7.106 1.00 0.00 O ATOM 0 H ASP A 16 -2.054 -3.301 3.522 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.491 -4.671 3.846 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.905 -4.190 5.681 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.213 -2.471 5.536 1.00 0.00 H new ATOM 250 N GLU A 17 -4.849 -1.586 2.946 1.00 0.00 N ATOM 251 CA GLU A 17 -5.859 -0.560 2.570 1.00 0.00 C ATOM 252 C GLU A 17 -5.942 -0.458 1.043 1.00 0.00 C ATOM 253 O GLU A 17 -6.700 0.328 0.507 1.00 0.00 O ATOM 254 CB GLU A 17 -5.437 0.792 3.147 1.00 0.00 C ATOM 255 CG GLU A 17 -6.627 1.445 3.852 1.00 0.00 C ATOM 256 CD GLU A 17 -6.335 1.557 5.349 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.516 0.792 5.831 1.00 0.00 O ATOM 258 OE2 GLU A 17 -6.933 2.407 5.988 1.00 0.00 O ATOM 0 H GLU A 17 -3.896 -1.385 2.642 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.834 -0.843 2.967 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.615 0.658 3.850 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.073 1.441 2.350 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.814 2.433 3.432 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.528 0.854 3.690 1.00 0.00 H new ATOM 265 N TYR A 18 -5.163 -1.234 0.336 1.00 0.00 N ATOM 266 CA TYR A 18 -5.198 -1.162 -1.153 1.00 0.00 C ATOM 267 C TYR A 18 -5.941 -2.375 -1.717 1.00 0.00 C ATOM 268 O TYR A 18 -6.933 -2.241 -2.405 1.00 0.00 O ATOM 269 CB TYR A 18 -3.767 -1.147 -1.695 1.00 0.00 C ATOM 270 CG TYR A 18 -3.744 -0.458 -3.039 1.00 0.00 C ATOM 271 CD1 TYR A 18 -4.026 0.910 -3.128 1.00 0.00 C ATOM 272 CD2 TYR A 18 -3.439 -1.189 -4.193 1.00 0.00 C ATOM 273 CE1 TYR A 18 -4.005 1.548 -4.374 1.00 0.00 C ATOM 274 CE2 TYR A 18 -3.417 -0.550 -5.439 1.00 0.00 C ATOM 275 CZ TYR A 18 -3.700 0.818 -5.530 1.00 0.00 C ATOM 276 OH TYR A 18 -3.680 1.447 -6.758 1.00 0.00 O ATOM 0 H TYR A 18 -4.507 -1.912 0.724 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.716 -0.252 -1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.108 -0.629 -0.998 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.392 -2.166 -1.791 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.260 1.473 -2.236 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.221 -2.244 -4.123 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.224 2.603 -4.444 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.182 -1.113 -6.330 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.450 0.797 -7.455 1.00 0.00 H new ATOM 286 N ARG A 19 -5.470 -3.559 -1.435 1.00 0.00 N ATOM 287 CA ARG A 19 -6.153 -4.773 -1.962 1.00 0.00 C ATOM 288 C ARG A 19 -7.650 -4.687 -1.663 1.00 0.00 C ATOM 289 O ARG A 19 -8.470 -5.198 -2.399 1.00 0.00 O ATOM 290 CB ARG A 19 -5.568 -6.020 -1.296 1.00 0.00 C ATOM 291 CG ARG A 19 -5.349 -7.105 -2.353 1.00 0.00 C ATOM 292 CD ARG A 19 -6.096 -8.376 -1.946 1.00 0.00 C ATOM 293 NE ARG A 19 -5.505 -9.547 -2.653 1.00 0.00 N ATOM 294 CZ ARG A 19 -6.070 -10.720 -2.559 1.00 0.00 C ATOM 295 NH1 ARG A 19 -7.263 -10.831 -2.044 1.00 0.00 N ATOM 296 NH2 ARG A 19 -5.440 -11.782 -2.981 1.00 0.00 N ATOM 0 H ARG A 19 -4.644 -3.737 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.002 -4.835 -3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.624 -5.776 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.243 -6.383 -0.521 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.703 -6.758 -3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.285 -7.315 -2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.032 -8.519 -0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.154 -8.284 -2.193 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.659 -9.432 -3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.755 -10.001 -1.714 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.704 -11.748 -1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.507 -11.695 -3.384 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.881 -12.699 -2.908 1.00 0.00 H new ATOM 310 N TYR A 20 -8.014 -4.043 -0.588 1.00 0.00 N ATOM 311 CA TYR A 20 -9.459 -3.925 -0.245 1.00 0.00 C ATOM 312 C TYR A 20 -10.120 -2.895 -1.165 1.00 0.00 C ATOM 313 O TYR A 20 -11.162 -3.140 -1.740 1.00 0.00 O ATOM 314 CB TYR A 20 -9.606 -3.472 1.208 1.00 0.00 C ATOM 315 CG TYR A 20 -11.051 -3.130 1.480 1.00 0.00 C ATOM 316 CD1 TYR A 20 -12.019 -4.141 1.480 1.00 0.00 C ATOM 317 CD2 TYR A 20 -11.421 -1.804 1.731 1.00 0.00 C ATOM 318 CE1 TYR A 20 -13.360 -3.825 1.731 1.00 0.00 C ATOM 319 CE2 TYR A 20 -12.762 -1.488 1.981 1.00 0.00 C ATOM 320 CZ TYR A 20 -13.731 -2.498 1.981 1.00 0.00 C ATOM 321 OH TYR A 20 -15.053 -2.186 2.227 1.00 0.00 O ATOM 0 H TYR A 20 -7.374 -3.594 0.067 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.941 -4.894 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.274 -4.261 1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.973 -2.605 1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.732 -5.164 1.287 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.673 -1.025 1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -14.108 -4.604 1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -13.049 -0.465 2.174 1.00 0.00 H new ATOM 0 HH TYR A 20 -15.138 -1.222 2.382 1.00 0.00 H new ATOM 331 N ARG A 21 -9.523 -1.744 -1.303 1.00 0.00 N ATOM 332 CA ARG A 21 -10.117 -0.696 -2.181 1.00 0.00 C ATOM 333 C ARG A 21 -9.975 -1.115 -3.645 1.00 0.00 C ATOM 334 O ARG A 21 -10.831 -0.843 -4.463 1.00 0.00 O ATOM 335 CB ARG A 21 -9.387 0.629 -1.956 1.00 0.00 C ATOM 336 CG ARG A 21 -10.002 1.349 -0.755 1.00 0.00 C ATOM 337 CD ARG A 21 -9.897 2.861 -0.956 1.00 0.00 C ATOM 338 NE ARG A 21 -8.600 3.184 -1.615 1.00 0.00 N ATOM 339 CZ ARG A 21 -7.580 3.560 -0.894 1.00 0.00 C ATOM 340 NH1 ARG A 21 -7.086 2.755 0.008 1.00 0.00 N ATOM 341 NH2 ARG A 21 -7.053 4.740 -1.074 1.00 0.00 N ATOM 0 H ARG A 21 -8.649 -1.483 -0.846 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.173 -0.575 -1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.326 0.448 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.461 1.254 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.046 1.059 -0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.487 1.057 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.727 3.216 -1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.967 3.372 0.004 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.510 3.111 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.498 1.832 0.149 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.288 3.049 0.572 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.439 5.369 -1.779 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.255 5.034 -0.510 1.00 0.00 H new ATOM 355 N SER A 22 -8.902 -1.773 -3.984 1.00 0.00 N ATOM 356 CA SER A 22 -8.710 -2.206 -5.395 1.00 0.00 C ATOM 357 C SER A 22 -9.869 -3.114 -5.812 1.00 0.00 C ATOM 358 O SER A 22 -10.083 -3.367 -6.982 1.00 0.00 O ATOM 359 CB SER A 22 -7.392 -2.970 -5.517 1.00 0.00 C ATOM 360 OG SER A 22 -7.433 -3.801 -6.669 1.00 0.00 O ATOM 0 H SER A 22 -8.150 -2.030 -3.345 1.00 0.00 H new ATOM 0 HA SER A 22 -8.684 -1.331 -6.045 1.00 0.00 H new ATOM 0 HB2 SER A 22 -6.559 -2.271 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.225 -3.574 -4.625 1.00 0.00 H new ATOM 0 HG SER A 22 -6.588 -4.290 -6.749 1.00 0.00 H new ATOM 366 N VAL A 23 -10.621 -3.607 -4.866 1.00 0.00 N ATOM 367 CA VAL A 23 -11.766 -4.495 -5.212 1.00 0.00 C ATOM 368 C VAL A 23 -13.062 -3.681 -5.209 1.00 0.00 C ATOM 369 O VAL A 23 -13.913 -3.851 -6.059 1.00 0.00 O ATOM 370 CB VAL A 23 -11.870 -5.619 -4.179 1.00 0.00 C ATOM 371 CG1 VAL A 23 -13.005 -6.567 -4.570 1.00 0.00 C ATOM 372 CG2 VAL A 23 -10.552 -6.395 -4.136 1.00 0.00 C ATOM 0 H VAL A 23 -10.492 -3.433 -3.869 1.00 0.00 H new ATOM 0 HA VAL A 23 -11.607 -4.923 -6.202 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.074 -5.192 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -13.080 -7.368 -3.835 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.945 -6.016 -4.603 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -12.801 -6.994 -5.552 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.625 -7.196 -3.400 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.349 -6.822 -5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -9.742 -5.721 -3.859 1.00 0.00 H new ATOM 382 N ILE A 24 -13.220 -2.801 -4.259 1.00 0.00 N ATOM 383 CA ILE A 24 -14.464 -1.983 -4.203 1.00 0.00 C ATOM 384 C ILE A 24 -14.107 -0.496 -4.215 1.00 0.00 C ATOM 385 O ILE A 24 -14.747 0.309 -3.566 1.00 0.00 O ATOM 386 CB ILE A 24 -15.230 -2.311 -2.921 1.00 0.00 C ATOM 387 CG1 ILE A 24 -15.334 -3.830 -2.765 1.00 0.00 C ATOM 388 CG2 ILE A 24 -16.634 -1.710 -2.997 1.00 0.00 C ATOM 389 CD1 ILE A 24 -14.133 -4.345 -1.970 1.00 0.00 C ATOM 0 H ILE A 24 -12.542 -2.613 -3.520 1.00 0.00 H new ATOM 0 HA ILE A 24 -15.084 -2.211 -5.070 1.00 0.00 H new ATOM 0 HB ILE A 24 -14.702 -1.892 -2.065 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -16.261 -4.091 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -15.366 -4.306 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -17.180 -1.944 -2.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -16.561 -0.628 -3.109 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -17.163 -2.129 -3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.207 -5.427 -1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -13.213 -4.097 -2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -14.122 -3.879 -0.985 1.00 0.00 H new ATOM 401 N LYS A 25 -13.094 -0.121 -4.946 1.00 0.00 N ATOM 402 CA LYS A 25 -12.705 1.317 -4.992 1.00 0.00 C ATOM 403 C LYS A 25 -13.888 2.148 -5.493 1.00 0.00 C ATOM 404 O LYS A 25 -14.288 2.048 -6.637 1.00 0.00 O ATOM 405 CB LYS A 25 -11.520 1.502 -5.942 1.00 0.00 C ATOM 406 CG LYS A 25 -11.146 2.984 -6.003 1.00 0.00 C ATOM 407 CD LYS A 25 -10.832 3.377 -7.449 1.00 0.00 C ATOM 408 CE LYS A 25 -11.149 4.860 -7.655 1.00 0.00 C ATOM 409 NZ LYS A 25 -10.399 5.248 -8.882 1.00 0.00 N ATOM 0 H LYS A 25 -12.520 -0.746 -5.512 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.422 1.645 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.669 0.914 -5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.777 1.139 -6.937 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.966 3.592 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.282 3.178 -5.367 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.782 3.185 -7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.419 2.770 -8.138 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.220 5.021 -7.780 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.835 5.454 -6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.567 6.253 -9.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.382 5.090 -8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.724 4.671 -9.684 1.00 0.00 H new ATOM 423 N ALA A 26 -14.451 2.969 -4.650 1.00 0.00 N ATOM 424 CA ALA A 26 -15.606 3.805 -5.084 1.00 0.00 C ATOM 425 C ALA A 26 -16.746 2.895 -5.547 1.00 0.00 C ATOM 426 O ALA A 26 -17.204 3.074 -6.664 1.00 0.00 O ATOM 427 CB ALA A 26 -15.175 4.709 -6.238 1.00 0.00 C ATOM 428 OXT ALA A 26 -17.142 2.035 -4.778 1.00 0.00 O ATOM 0 H ALA A 26 -14.162 3.097 -3.680 1.00 0.00 H new ATOM 0 HA ALA A 26 -15.946 4.419 -4.250 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -16.019 5.321 -6.556 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.362 5.356 -5.909 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.836 4.096 -7.073 1.00 0.00 H new TER 434 ALA A 26