USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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+ 177:sc= 0 (180deg=-0.0161) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.765 K(o=-0.77,f=-5.4!) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.19) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.716 -19.283 -0.537 1.00 0.00 N ATOM 2 CA LYS A 1 6.596 -19.610 0.327 1.00 0.00 C ATOM 3 C LYS A 1 5.459 -18.617 0.080 1.00 0.00 C ATOM 4 O LYS A 1 5.050 -17.896 0.989 1.00 0.00 O ATOM 5 CB LYS A 1 7.048 -19.675 1.788 1.00 0.00 C ATOM 6 CG LYS A 1 7.547 -18.311 2.269 1.00 0.00 C ATOM 7 CD LYS A 1 9.067 -18.315 2.445 1.00 0.00 C ATOM 8 CE LYS A 1 9.549 -17.007 3.078 1.00 0.00 C ATOM 9 NZ LYS A 1 10.949 -16.730 2.691 1.00 0.00 N ATOM 0 H1 LYS A 1 8.509 -19.925 -0.335 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.430 -19.388 -1.531 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.013 -18.301 -0.364 1.00 0.00 H new ATOM 0 HA LYS A 1 6.210 -20.602 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.219 -20.005 2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.842 -20.415 1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.262 -17.542 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.068 -18.057 3.215 1.00 0.00 H new ATOM 0 HD2 LYS A 1 9.362 -19.157 3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.548 -18.454 1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.908 -16.185 2.760 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.471 -17.071 4.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.260 -15.839 3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.559 -17.507 3.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.013 -16.648 1.656 1.00 0.00 H new ATOM 19 N ASN A 2 4.980 -18.610 -1.155 1.00 0.00 N ATOM 20 CA ASN A 2 3.898 -17.718 -1.535 1.00 0.00 C ATOM 21 C ASN A 2 4.363 -16.267 -1.382 1.00 0.00 C ATOM 22 O ASN A 2 4.821 -15.869 -0.312 1.00 0.00 O ATOM 23 CB ASN A 2 2.677 -17.920 -0.635 1.00 0.00 C ATOM 24 CG ASN A 2 2.312 -19.402 -0.531 1.00 0.00 C ATOM 25 OD1 ASN A 2 3.077 -20.223 -0.053 1.00 0.00 O ATOM 26 ND2 ASN A 2 1.105 -19.697 -1.003 1.00 0.00 N ATOM 0 H ASN A 2 5.322 -19.209 -1.907 1.00 0.00 H new ATOM 0 HA ASN A 2 3.626 -17.937 -2.567 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.883 -17.522 0.359 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.831 -17.360 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.769 -20.660 -0.978 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.515 -18.961 -1.390 1.00 0.00 H new ATOM 32 N THR A 3 4.227 -15.520 -2.467 1.00 0.00 N ATOM 33 CA THR A 3 4.628 -14.122 -2.468 1.00 0.00 C ATOM 34 C THR A 3 3.401 -13.217 -2.597 1.00 0.00 C ATOM 35 O THR A 3 3.291 -12.447 -3.550 1.00 0.00 O ATOM 36 CB THR A 3 5.650 -13.924 -3.587 1.00 0.00 C ATOM 37 OG1 THR A 3 6.804 -14.628 -3.133 1.00 0.00 O ATOM 38 CG2 THR A 3 6.121 -12.472 -3.699 1.00 0.00 C ATOM 0 H THR A 3 3.845 -15.855 -3.351 1.00 0.00 H new ATOM 0 HA THR A 3 5.100 -13.845 -1.526 1.00 0.00 H new ATOM 0 HB THR A 3 5.215 -14.240 -4.535 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.517 -14.553 -3.801 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.846 -12.386 -4.509 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.267 -11.827 -3.907 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.586 -12.167 -2.762 1.00 0.00 H new ATOM 46 N ALA A 4 2.510 -13.338 -1.623 1.00 0.00 N ATOM 47 CA ALA A 4 1.296 -12.539 -1.616 1.00 0.00 C ATOM 48 C ALA A 4 1.479 -11.349 -0.673 1.00 0.00 C ATOM 49 O ALA A 4 0.950 -10.267 -0.923 1.00 0.00 O ATOM 50 CB ALA A 4 0.109 -13.420 -1.220 1.00 0.00 C ATOM 0 H ALA A 4 2.605 -13.977 -0.834 1.00 0.00 H new ATOM 0 HA ALA A 4 1.091 -12.142 -2.610 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.802 -12.822 -1.214 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.004 -14.234 -1.938 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.278 -13.833 -0.225 1.00 0.00 H new ATOM 56 N GLY A 5 2.231 -11.588 0.392 1.00 0.00 N ATOM 57 CA GLY A 5 2.490 -10.549 1.374 1.00 0.00 C ATOM 58 C GLY A 5 3.574 -9.588 0.881 1.00 0.00 C ATOM 59 O GLY A 5 3.450 -8.374 1.035 1.00 0.00 O ATOM 0 H GLY A 5 2.669 -12.486 0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.572 -9.996 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.801 -11.002 2.315 1.00 0.00 H new ATOM 63 N GLU A 6 4.614 -10.168 0.300 1.00 0.00 N ATOM 64 CA GLU A 6 5.720 -9.378 -0.215 1.00 0.00 C ATOM 65 C GLU A 6 5.203 -8.305 -1.176 1.00 0.00 C ATOM 66 O GLU A 6 5.891 -7.320 -1.441 1.00 0.00 O ATOM 67 CB GLU A 6 6.760 -10.270 -0.897 1.00 0.00 C ATOM 68 CG GLU A 6 8.127 -10.128 -0.226 1.00 0.00 C ATOM 69 CD GLU A 6 8.753 -8.768 -0.540 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.961 -8.437 -1.717 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.026 -8.042 0.490 1.00 0.00 O ATOM 0 H GLU A 6 4.714 -11.175 0.174 1.00 0.00 H new ATOM 0 HA GLU A 6 6.209 -8.882 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.436 -11.310 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.839 -10.003 -1.951 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.020 -10.243 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.788 -10.924 -0.568 1.00 0.00 H new ATOM 77 N MET A 7 3.996 -8.532 -1.672 1.00 0.00 N ATOM 78 CA MET A 7 3.378 -7.597 -2.597 1.00 0.00 C ATOM 79 C MET A 7 2.471 -6.611 -1.858 1.00 0.00 C ATOM 80 O MET A 7 2.822 -5.444 -1.693 1.00 0.00 O ATOM 81 CB MET A 7 2.557 -8.369 -3.631 1.00 0.00 C ATOM 82 CG MET A 7 3.408 -8.725 -4.853 1.00 0.00 C ATOM 83 SD MET A 7 2.418 -8.628 -6.334 1.00 0.00 S ATOM 84 CE MET A 7 3.570 -7.805 -7.423 1.00 0.00 C ATOM 0 H MET A 7 3.429 -9.350 -1.451 1.00 0.00 H new ATOM 0 HA MET A 7 4.167 -7.033 -3.094 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.162 -9.280 -3.181 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.701 -7.770 -3.942 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.256 -8.044 -4.927 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.815 -9.730 -4.743 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.109 -7.664 -8.401 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.837 -6.835 -7.004 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.468 -8.413 -7.530 1.00 0.00 H new ATOM 92 N ALA A 8 1.323 -7.118 -1.432 1.00 0.00 N ATOM 93 CA ALA A 8 0.364 -6.296 -0.715 1.00 0.00 C ATOM 94 C ALA A 8 1.064 -5.611 0.461 1.00 0.00 C ATOM 95 O ALA A 8 0.658 -4.530 0.886 1.00 0.00 O ATOM 96 CB ALA A 8 -0.816 -7.162 -0.267 1.00 0.00 C ATOM 0 H ALA A 8 1.036 -8.087 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.032 -5.514 -1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.536 -6.546 0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.297 -7.602 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.457 -7.956 0.388 1.00 0.00 H new ATOM 102 N GLY A 9 2.103 -6.268 0.954 1.00 0.00 N ATOM 103 CA GLY A 9 2.864 -5.737 2.072 1.00 0.00 C ATOM 104 C GLY A 9 3.743 -4.566 1.630 1.00 0.00 C ATOM 105 O GLY A 9 4.012 -3.657 2.414 1.00 0.00 O ATOM 0 H GLY A 9 2.436 -7.164 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.183 -5.409 2.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.487 -6.523 2.499 1.00 0.00 H new ATOM 109 N ALA A 10 4.166 -4.625 0.376 1.00 0.00 N ATOM 110 CA ALA A 10 5.009 -3.581 -0.179 1.00 0.00 C ATOM 111 C ALA A 10 4.128 -2.498 -0.804 1.00 0.00 C ATOM 112 O ALA A 10 4.573 -1.370 -1.007 1.00 0.00 O ATOM 113 CB ALA A 10 5.983 -4.194 -1.190 1.00 0.00 C ATOM 0 H ALA A 10 3.940 -5.380 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 10 5.604 -3.112 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.616 -3.410 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.606 -4.936 -0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.421 -4.672 -1.993 1.00 0.00 H new ATOM 119 N PHE A 11 2.892 -2.879 -1.091 1.00 0.00 N ATOM 120 CA PHE A 11 1.943 -1.954 -1.689 1.00 0.00 C ATOM 121 C PHE A 11 1.429 -0.952 -0.653 1.00 0.00 C ATOM 122 O PHE A 11 1.384 0.249 -0.915 1.00 0.00 O ATOM 123 CB PHE A 11 0.768 -2.788 -2.203 1.00 0.00 C ATOM 124 CG PHE A 11 -0.552 -2.018 -2.287 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.654 -0.931 -3.097 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.622 -2.421 -1.551 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.878 -0.216 -3.176 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.847 -1.707 -1.630 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.950 -0.619 -2.440 1.00 0.00 C ATOM 0 H PHE A 11 2.525 -3.815 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 11 2.424 -1.393 -2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.015 -3.174 -3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.633 -3.649 -1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.197 -0.611 -3.681 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.540 -3.284 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.959 0.647 -3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.697 -2.028 -1.047 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.881 -0.075 -2.499 1.00 0.00 H new ATOM 138 N VAL A 12 1.053 -1.482 0.501 1.00 0.00 N ATOM 139 CA VAL A 12 0.543 -0.650 1.577 1.00 0.00 C ATOM 140 C VAL A 12 1.375 0.631 1.662 1.00 0.00 C ATOM 141 O VAL A 12 0.836 1.710 1.904 1.00 0.00 O ATOM 142 CB VAL A 12 0.526 -1.440 2.887 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.803 -2.177 3.066 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.705 -2.413 2.956 1.00 0.00 C ATOM 0 H VAL A 12 1.091 -2.479 0.715 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.488 -0.356 1.377 1.00 0.00 H new ATOM 0 HB VAL A 12 0.629 -0.730 3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.788 -2.731 4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.620 -1.455 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.949 -2.871 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.669 -2.962 3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.647 -3.115 2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.640 -1.856 2.896 1.00 0.00 H new ATOM 154 N ALA A 13 2.674 0.469 1.459 1.00 0.00 N ATOM 155 CA ALA A 13 3.585 1.601 1.510 1.00 0.00 C ATOM 156 C ALA A 13 3.512 2.369 0.190 1.00 0.00 C ATOM 157 O ALA A 13 3.328 3.585 0.184 1.00 0.00 O ATOM 158 CB ALA A 13 4.999 1.103 1.818 1.00 0.00 C ATOM 0 H ALA A 13 3.117 -0.428 1.259 1.00 0.00 H new ATOM 0 HA ALA A 13 3.300 2.288 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.683 1.951 1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.003 0.590 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.320 0.413 1.037 1.00 0.00 H new ATOM 164 N VAL A 14 3.661 1.627 -0.899 1.00 0.00 N ATOM 165 CA VAL A 14 3.614 2.224 -2.223 1.00 0.00 C ATOM 166 C VAL A 14 2.308 3.007 -2.379 1.00 0.00 C ATOM 167 O VAL A 14 2.195 3.864 -3.253 1.00 0.00 O ATOM 168 CB VAL A 14 3.794 1.143 -3.291 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.585 1.718 -4.693 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.166 0.477 -3.169 1.00 0.00 C ATOM 0 H VAL A 14 3.814 0.619 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 14 4.434 2.930 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 14 3.035 0.378 -3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.719 0.929 -5.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.577 2.124 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.311 2.511 -4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.269 -0.287 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.947 1.227 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.261 0.016 -2.186 1.00 0.00 H new ATOM 180 N PHE A 15 1.355 2.683 -1.517 1.00 0.00 N ATOM 181 CA PHE A 15 0.062 3.345 -1.548 1.00 0.00 C ATOM 182 C PHE A 15 0.037 4.545 -0.599 1.00 0.00 C ATOM 183 O PHE A 15 -0.529 5.588 -0.926 1.00 0.00 O ATOM 184 CB PHE A 15 -0.976 2.321 -1.084 1.00 0.00 C ATOM 185 CG PHE A 15 -2.362 2.915 -0.822 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.196 3.179 -1.864 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.760 3.177 0.451 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.482 3.730 -1.622 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.046 3.727 0.693 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.880 3.993 -0.348 1.00 0.00 C ATOM 0 H PHE A 15 1.453 1.971 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.146 3.708 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.064 1.540 -1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.618 1.844 -0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.880 2.969 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.098 2.967 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.144 3.940 -2.449 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.362 3.934 1.705 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.858 4.413 -0.163 1.00 0.00 H new ATOM 199 N LEU A 16 0.659 4.359 0.556 1.00 0.00 N ATOM 200 CA LEU A 16 0.714 5.413 1.554 1.00 0.00 C ATOM 201 C LEU A 16 1.725 6.474 1.112 1.00 0.00 C ATOM 202 O LEU A 16 1.439 7.669 1.167 1.00 0.00 O ATOM 203 CB LEU A 16 1.004 4.827 2.937 1.00 0.00 C ATOM 204 CG LEU A 16 1.913 5.660 3.842 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.172 6.884 4.386 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.505 4.804 4.964 1.00 0.00 C ATOM 0 H LEU A 16 1.129 3.494 0.823 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.253 5.908 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.055 4.674 3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.457 3.845 2.805 1.00 0.00 H new ATOM 0 HG LEU A 16 2.747 6.027 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.841 7.459 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.840 7.507 3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.307 6.559 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.147 5.421 5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.699 4.387 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.091 3.993 4.532 1.00 0.00 H new ATOM 217 N LEU A 17 2.885 5.999 0.684 1.00 0.00 N ATOM 218 CA LEU A 17 3.939 6.892 0.233 1.00 0.00 C ATOM 219 C LEU A 17 3.421 7.737 -0.932 1.00 0.00 C ATOM 220 O LEU A 17 3.877 8.860 -1.139 1.00 0.00 O ATOM 221 CB LEU A 17 5.206 6.101 -0.097 1.00 0.00 C ATOM 222 CG LEU A 17 5.881 6.439 -1.428 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.276 7.915 -1.482 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.073 5.516 -1.689 1.00 0.00 C ATOM 0 H LEU A 17 3.119 5.007 0.640 1.00 0.00 H new ATOM 0 HA LEU A 17 4.220 7.582 1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.928 6.259 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.958 5.040 -0.098 1.00 0.00 H new ATOM 0 HG LEU A 17 5.162 6.269 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.754 8.129 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.385 8.534 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.971 8.136 -0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.534 5.778 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.804 5.630 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.731 4.482 -1.724 1.00 0.00 H new ATOM 235 N ALA A 18 2.477 7.164 -1.663 1.00 0.00 N ATOM 236 CA ALA A 18 1.892 7.852 -2.802 1.00 0.00 C ATOM 237 C ALA A 18 0.922 8.925 -2.303 1.00 0.00 C ATOM 238 O ALA A 18 0.856 10.017 -2.865 1.00 0.00 O ATOM 239 CB ALA A 18 1.212 6.833 -3.719 1.00 0.00 C ATOM 0 H ALA A 18 2.102 6.231 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 18 2.665 8.353 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.773 7.348 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.949 6.111 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.429 6.313 -3.167 1.00 0.00 H new ATOM 245 N MET A 19 0.194 8.577 -1.252 1.00 0.00 N ATOM 246 CA MET A 19 -0.768 9.495 -0.669 1.00 0.00 C ATOM 247 C MET A 19 -0.095 10.430 0.338 1.00 0.00 C ATOM 248 O MET A 19 -0.751 11.281 0.936 1.00 0.00 O ATOM 249 CB MET A 19 -1.874 8.702 0.029 1.00 0.00 C ATOM 250 CG MET A 19 -3.225 8.925 -0.656 1.00 0.00 C ATOM 251 SD MET A 19 -4.078 10.295 0.108 1.00 0.00 S ATOM 252 CE MET A 19 -5.723 9.611 0.217 1.00 0.00 C ATOM 0 H MET A 19 0.252 7.670 -0.789 1.00 0.00 H new ATOM 0 HA MET A 19 -1.194 10.101 -1.469 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.628 7.640 0.018 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.938 9.003 1.075 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.075 9.125 -1.717 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.832 8.022 -0.584 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.391 10.341 0.675 1.00 0.00 H new ATOM 0 HE2 MET A 19 -6.082 9.367 -0.783 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.702 8.707 0.826 1.00 0.00 H new ATOM 260 N PHE A 20 1.208 10.239 0.495 1.00 0.00 N ATOM 261 CA PHE A 20 1.976 11.053 1.421 1.00 0.00 C ATOM 262 C PHE A 20 2.622 12.240 0.700 1.00 0.00 C ATOM 263 O PHE A 20 2.465 13.385 1.120 1.00 0.00 O ATOM 264 CB PHE A 20 3.078 10.160 1.993 1.00 0.00 C ATOM 265 CG PHE A 20 3.960 10.850 3.035 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.778 11.872 2.664 1.00 0.00 C ATOM 267 CD2 PHE A 20 3.927 10.442 4.333 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.597 12.512 3.632 1.00 0.00 C ATOM 269 CE2 PHE A 20 4.746 11.083 5.299 1.00 0.00 C ATOM 270 CZ PHE A 20 5.564 12.105 4.928 1.00 0.00 C ATOM 0 H PHE A 20 1.750 9.533 -0.003 1.00 0.00 H new ATOM 0 HA PHE A 20 1.324 11.446 2.201 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.620 9.280 2.445 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.707 9.808 1.175 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.805 12.196 1.634 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.278 9.631 4.628 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.247 13.323 3.338 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.720 10.759 6.329 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.187 12.593 5.663 1.00 0.00 H new ATOM 279 N TYR A 21 3.334 11.923 -0.372 1.00 0.00 N ATOM 280 CA TYR A 21 4.003 12.949 -1.153 1.00 0.00 C ATOM 281 C TYR A 21 2.988 13.860 -1.847 1.00 0.00 C ATOM 282 O TYR A 21 3.175 15.075 -1.901 1.00 0.00 O ATOM 283 CB TYR A 21 4.813 12.206 -2.218 1.00 0.00 C ATOM 284 CG TYR A 21 4.035 11.917 -3.503 1.00 0.00 C ATOM 285 CD1 TYR A 21 3.183 10.833 -3.565 1.00 0.00 C ATOM 286 CD2 TYR A 21 4.186 12.740 -4.601 1.00 0.00 C ATOM 287 CE1 TYR A 21 2.452 10.561 -4.774 1.00 0.00 C ATOM 288 CE2 TYR A 21 3.453 12.468 -5.810 1.00 0.00 C ATOM 289 CZ TYR A 21 2.622 11.391 -5.838 1.00 0.00 C ATOM 290 OH TYR A 21 1.931 11.135 -6.980 1.00 0.00 O ATOM 0 H TYR A 21 3.462 10.972 -0.717 1.00 0.00 H new ATOM 0 HA TYR A 21 4.626 13.574 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.696 12.795 -2.465 1.00 0.00 H new ATOM 0 HB3 TYR A 21 5.166 11.263 -1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.065 10.189 -2.706 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.854 13.588 -4.553 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.783 9.716 -4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.560 13.105 -6.676 1.00 0.00 H new ATOM 0 HH TYR A 21 2.151 11.811 -7.654 1.00 0.00 H new ATOM 299 N GLU A 22 1.936 13.239 -2.360 1.00 0.00 N ATOM 300 CA GLU A 22 0.891 13.978 -3.047 1.00 0.00 C ATOM 301 C GLU A 22 0.284 15.030 -2.116 1.00 0.00 C ATOM 302 O GLU A 22 0.096 16.179 -2.509 1.00 0.00 O ATOM 303 CB GLU A 22 -0.185 13.034 -3.586 1.00 0.00 C ATOM 304 CG GLU A 22 -0.506 13.345 -5.049 1.00 0.00 C ATOM 305 CD GLU A 22 -1.559 12.380 -5.596 1.00 0.00 C ATOM 306 OE1 GLU A 22 -1.754 11.291 -5.035 1.00 0.00 O ATOM 307 OE2 GLU A 22 -2.188 12.797 -6.643 1.00 0.00 O ATOM 0 H GLU A 22 1.785 12.231 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 22 1.336 14.491 -3.900 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.154 12.002 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.089 13.126 -2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.867 14.370 -5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.402 13.275 -5.647 1.00 0.00 H new ATOM 313 N GLY A 23 -0.007 14.596 -0.897 1.00 0.00 N ATOM 314 CA GLY A 23 -0.589 15.485 0.093 1.00 0.00 C ATOM 315 C GLY A 23 0.035 16.880 0.013 1.00 0.00 C ATOM 316 O GLY A 23 -0.672 17.871 -0.166 1.00 0.00 O ATOM 0 H GLY A 23 0.150 13.641 -0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.665 15.555 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.439 15.072 1.091 1.00 0.00 H new ATOM 320 N LEU A 24 1.352 16.913 0.149 1.00 0.00 N ATOM 321 CA LEU A 24 2.079 18.170 0.094 1.00 0.00 C ATOM 322 C LEU A 24 1.647 19.055 1.264 1.00 0.00 C ATOM 323 O LEU A 24 2.346 19.144 2.272 1.00 0.00 O ATOM 324 CB LEU A 24 1.904 18.830 -1.275 1.00 0.00 C ATOM 325 CG LEU A 24 3.187 19.056 -2.079 1.00 0.00 C ATOM 326 CD1 LEU A 24 2.922 18.928 -3.581 1.00 0.00 C ATOM 327 CD2 LEU A 24 3.827 20.399 -1.723 1.00 0.00 C ATOM 0 H LEU A 24 1.935 16.089 0.297 1.00 0.00 H new ATOM 0 HA LEU A 24 3.150 17.997 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.230 18.214 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.414 19.793 -1.132 1.00 0.00 H new ATOM 0 HG LEU A 24 3.901 18.277 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.849 19.093 -4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.544 17.929 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.184 19.670 -3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.737 20.535 -2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.128 21.205 -1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.073 20.415 -0.661 1.00 0.00 H new ATOM 338 N LYS A 25 0.496 19.690 1.091 1.00 0.00 N ATOM 339 CA LYS A 25 -0.037 20.565 2.120 1.00 0.00 C ATOM 340 C LYS A 25 -0.396 19.736 3.354 1.00 0.00 C ATOM 341 O LYS A 25 -1.430 19.964 3.981 1.00 0.00 O ATOM 342 CB LYS A 25 -1.206 21.387 1.571 1.00 0.00 C ATOM 343 CG LYS A 25 -2.301 20.478 1.011 1.00 0.00 C ATOM 344 CD LYS A 25 -2.813 20.999 -0.333 1.00 0.00 C ATOM 345 CE LYS A 25 -1.786 20.761 -1.441 1.00 0.00 C ATOM 346 NZ LYS A 25 -1.939 19.401 -2.006 1.00 0.00 N ATOM 0 H LYS A 25 -0.081 19.615 0.253 1.00 0.00 H new ATOM 0 HA LYS A 25 0.716 21.290 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.618 22.013 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.849 22.056 0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.912 19.467 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.127 20.418 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.749 20.502 -0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.029 22.065 -0.255 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.912 21.505 -2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.778 20.885 -1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.343 19.308 -2.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.648 18.696 -1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.934 19.242 -2.264 1.00 0.00 H new TER 356 LYS A 25