USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 MET CE :methyl -130:sc= 0 (180deg=-0.5) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0603 (180deg=-0.447) USER MOD Single : A 4 ASN : amide:sc= -2.35 K(o=-2.4,f=-0.48) USER MOD Single : A 5 THR OG1 : rot 56:sc= 0.186! USER MOD Single : A 11 ASN : amide:sc= -4.56! C(o=-4.6!,f=-6!) USER MOD Single : A 13 THR OG1 : rot -12:sc= 0.548 USER MOD Single : A 28 SER OG : rot -55:sc= 0.896 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -7.35! C(o=-7.3!,f=-7.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.265 4.981 -12.048 1.00 0.00 N ATOM 2 CA MET A 1 -11.369 4.252 -10.756 1.00 0.00 C ATOM 3 C MET A 1 -10.470 4.881 -9.697 1.00 0.00 C ATOM 4 O MET A 1 -9.244 4.840 -9.804 1.00 0.00 O ATOM 5 CB MET A 1 -10.973 2.792 -10.988 1.00 0.00 C ATOM 6 CG MET A 1 -11.853 2.078 -12.000 1.00 0.00 C ATOM 7 SD MET A 1 -11.364 0.361 -12.254 1.00 0.00 S ATOM 8 CE MET A 1 -12.573 -0.159 -13.470 1.00 0.00 C ATOM 0 H1 MET A 1 -12.073 4.732 -12.653 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.269 6.006 -11.870 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.380 4.716 -12.526 1.00 0.00 H new ATOM 0 HA MET A 1 -12.395 4.309 -10.392 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.938 2.754 -11.328 1.00 0.00 H new ATOM 0 HB3 MET A 1 -11.017 2.257 -10.039 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.889 2.111 -11.662 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.811 2.609 -12.951 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.401 -1.203 -13.730 1.00 0.00 H new ATOM 0 HE2 MET A 1 -13.576 -0.048 -13.057 1.00 0.00 H new ATOM 0 HE3 MET A 1 -12.479 0.458 -14.364 1.00 0.00 H new ATOM 20 N GLY A 2 -11.088 5.462 -8.673 1.00 0.00 N ATOM 21 CA GLY A 2 -10.328 6.090 -7.608 1.00 0.00 C ATOM 22 C GLY A 2 -10.839 7.478 -7.274 1.00 0.00 C ATOM 23 O GLY A 2 -12.006 7.791 -7.513 1.00 0.00 O ATOM 0 H GLY A 2 -12.101 5.509 -8.562 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.373 5.465 -6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.280 6.152 -7.901 1.00 0.00 H new ATOM 27 N ILE A 3 -9.965 8.313 -6.721 1.00 0.00 N ATOM 28 CA ILE A 3 -10.336 9.674 -6.356 1.00 0.00 C ATOM 29 C ILE A 3 -9.713 10.676 -7.328 1.00 0.00 C ATOM 30 O ILE A 3 -9.295 11.766 -6.938 1.00 0.00 O ATOM 31 CB ILE A 3 -9.902 10.014 -4.908 1.00 0.00 C ATOM 32 CG1 ILE A 3 -10.526 9.033 -3.909 1.00 0.00 C ATOM 33 CG2 ILE A 3 -10.296 11.441 -4.549 1.00 0.00 C ATOM 34 CD1 ILE A 3 -10.094 7.596 -4.105 1.00 0.00 C ATOM 0 H ILE A 3 -8.996 8.070 -6.516 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.422 9.742 -6.412 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.817 9.925 -4.854 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.265 9.345 -2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.612 9.089 -3.990 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.982 11.659 -3.528 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -9.811 12.136 -5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.378 11.550 -4.627 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.579 6.965 -3.360 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.379 7.263 -5.103 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.012 7.523 -3.994 1.00 0.00 H new ATOM 46 N ASN A 4 -9.656 10.295 -8.600 1.00 0.00 N ATOM 47 CA ASN A 4 -9.086 11.154 -9.633 1.00 0.00 C ATOM 48 C ASN A 4 -7.644 11.525 -9.290 1.00 0.00 C ATOM 49 O ASN A 4 -7.331 12.693 -9.057 1.00 0.00 O ATOM 50 CB ASN A 4 -9.932 12.424 -9.787 1.00 0.00 C ATOM 51 CG ASN A 4 -9.466 13.346 -10.910 1.00 0.00 C ATOM 52 OD1 ASN A 4 -10.012 14.434 -11.086 1.00 0.00 O ATOM 53 ND2 ASN A 4 -8.481 12.913 -11.698 1.00 0.00 N ATOM 0 H ASN A 4 -9.998 9.396 -8.941 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.088 10.607 -10.576 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -10.968 12.139 -9.971 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -9.916 12.976 -8.847 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.159 13.490 -12.475 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.050 12.005 -11.524 1.00 0.00 H new ATOM 60 N THR A 5 -6.770 10.524 -9.262 1.00 0.00 N ATOM 61 CA THR A 5 -5.364 10.747 -8.949 1.00 0.00 C ATOM 62 C THR A 5 -4.463 9.889 -9.825 1.00 0.00 C ATOM 63 O THR A 5 -4.924 9.257 -10.774 1.00 0.00 O ATOM 64 CB THR A 5 -5.092 10.445 -7.476 1.00 0.00 C ATOM 65 OG1 THR A 5 -3.725 10.640 -7.162 1.00 0.00 O ATOM 66 CG2 THR A 5 -5.461 9.034 -7.072 1.00 0.00 C ATOM 0 H THR A 5 -7.011 9.551 -9.452 1.00 0.00 H new ATOM 0 HA THR A 5 -5.141 11.795 -9.148 1.00 0.00 H new ATOM 0 HB THR A 5 -5.724 11.140 -6.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.461 11.552 -7.404 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.242 8.889 -6.014 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.524 8.872 -7.248 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.883 8.323 -7.663 1.00 0.00 H new ATOM 74 N ARG A 6 -3.176 9.873 -9.479 1.00 0.00 N ATOM 75 CA ARG A 6 -2.161 9.093 -10.205 1.00 0.00 C ATOM 76 C ARG A 6 -0.749 9.662 -10.021 1.00 0.00 C ATOM 77 O ARG A 6 0.231 9.030 -10.416 1.00 0.00 O ATOM 78 CB ARG A 6 -2.492 8.979 -11.705 1.00 0.00 C ATOM 79 CG ARG A 6 -2.761 10.304 -12.416 1.00 0.00 C ATOM 80 CD ARG A 6 -1.551 11.228 -12.412 1.00 0.00 C ATOM 81 NE ARG A 6 -1.797 12.456 -13.166 1.00 0.00 N ATOM 82 CZ ARG A 6 -2.716 13.362 -12.837 1.00 0.00 C ATOM 83 NH1 ARG A 6 -3.429 13.222 -11.726 1.00 0.00 N ATOM 84 NH2 ARG A 6 -2.906 14.423 -13.609 1.00 0.00 N ATOM 0 H ARG A 6 -2.803 10.399 -8.689 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.181 8.094 -9.770 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.664 8.478 -12.206 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.367 8.340 -11.820 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.058 10.105 -13.446 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.599 10.807 -11.934 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.291 11.480 -11.384 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.695 10.706 -12.839 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.230 12.630 -13.996 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.274 12.417 -11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.131 13.919 -11.480 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.348 14.545 -14.454 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.610 15.117 -13.358 1.00 0.00 H new ATOM 98 N GLU A 7 -0.641 10.853 -9.434 1.00 0.00 N ATOM 99 CA GLU A 7 0.659 11.482 -9.221 1.00 0.00 C ATOM 100 C GLU A 7 1.265 11.069 -7.881 1.00 0.00 C ATOM 101 O GLU A 7 2.482 11.115 -7.703 1.00 0.00 O ATOM 102 CB GLU A 7 0.525 13.006 -9.283 1.00 0.00 C ATOM 103 CG GLU A 7 1.839 13.741 -9.077 1.00 0.00 C ATOM 104 CD GLU A 7 1.680 15.248 -9.141 1.00 0.00 C ATOM 105 OE1 GLU A 7 1.239 15.753 -10.195 1.00 0.00 O ATOM 106 OE2 GLU A 7 1.996 15.922 -8.139 1.00 0.00 O ATOM 0 H GLU A 7 -1.435 11.399 -9.099 1.00 0.00 H new ATOM 0 HA GLU A 7 1.326 11.144 -10.014 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.109 13.287 -10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.186 13.331 -8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.258 13.464 -8.110 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.553 13.422 -9.837 1.00 0.00 H new ATOM 113 N LEU A 8 0.413 10.670 -6.943 1.00 0.00 N ATOM 114 CA LEU A 8 0.873 10.255 -5.620 1.00 0.00 C ATOM 115 C LEU A 8 0.287 8.906 -5.201 1.00 0.00 C ATOM 116 O LEU A 8 0.697 8.331 -4.190 1.00 0.00 O ATOM 117 CB LEU A 8 0.548 11.330 -4.570 1.00 0.00 C ATOM 118 CG LEU A 8 -0.917 11.790 -4.496 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.332 12.490 -5.782 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.842 10.615 -4.212 1.00 0.00 C ATOM 0 H LEU A 8 -0.598 10.625 -7.072 1.00 0.00 H new ATOM 0 HA LEU A 8 1.955 10.135 -5.681 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.837 10.949 -3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.171 12.202 -4.769 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.001 12.501 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.372 12.806 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.699 13.363 -5.942 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.223 11.803 -6.622 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.873 10.967 -4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.747 9.876 -5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.570 10.159 -3.260 1.00 0.00 H new ATOM 132 N PHE A 9 -0.663 8.399 -5.979 1.00 0.00 N ATOM 133 CA PHE A 9 -1.294 7.116 -5.676 1.00 0.00 C ATOM 134 C PHE A 9 -0.233 6.057 -5.383 1.00 0.00 C ATOM 135 O PHE A 9 -0.468 5.099 -4.647 1.00 0.00 O ATOM 136 CB PHE A 9 -2.172 6.673 -6.853 1.00 0.00 C ATOM 137 CG PHE A 9 -3.027 5.461 -6.580 1.00 0.00 C ATOM 138 CD1 PHE A 9 -3.109 4.907 -5.310 1.00 0.00 C ATOM 139 CD2 PHE A 9 -3.769 4.888 -7.602 1.00 0.00 C ATOM 140 CE1 PHE A 9 -3.907 3.805 -5.068 1.00 0.00 C ATOM 141 CE2 PHE A 9 -4.569 3.786 -7.365 1.00 0.00 C ATOM 142 CZ PHE A 9 -4.638 3.243 -6.098 1.00 0.00 C ATOM 0 H PHE A 9 -1.013 8.854 -6.822 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.920 7.234 -4.791 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.821 7.502 -7.137 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.530 6.463 -7.709 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.542 5.343 -4.501 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.721 5.308 -8.596 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.960 3.383 -4.075 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.140 3.350 -8.171 1.00 0.00 H new ATOM 0 HZ PHE A 9 -5.262 2.381 -5.912 1.00 0.00 H new ATOM 152 N LEU A 10 0.934 6.249 -5.972 1.00 0.00 N ATOM 153 CA LEU A 10 2.052 5.342 -5.806 1.00 0.00 C ATOM 154 C LEU A 10 2.397 5.140 -4.331 1.00 0.00 C ATOM 155 O LEU A 10 2.186 4.057 -3.778 1.00 0.00 O ATOM 156 CB LEU A 10 3.260 5.899 -6.552 1.00 0.00 C ATOM 157 CG LEU A 10 4.469 4.979 -6.592 1.00 0.00 C ATOM 158 CD1 LEU A 10 4.092 3.673 -7.268 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.619 5.658 -7.319 1.00 0.00 C ATOM 0 H LEU A 10 1.132 7.043 -6.581 1.00 0.00 H new ATOM 0 HA LEU A 10 1.773 4.371 -6.215 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.962 6.128 -7.575 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.553 6.840 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 10 4.795 4.762 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.960 3.014 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.289 3.192 -6.709 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.756 3.874 -8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.480 4.990 -7.342 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.316 5.894 -8.339 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.887 6.577 -6.798 1.00 0.00 H new ATOM 171 N ASN A 11 2.944 6.177 -3.697 1.00 0.00 N ATOM 172 CA ASN A 11 3.327 6.086 -2.292 1.00 0.00 C ATOM 173 C ASN A 11 2.153 5.605 -1.443 1.00 0.00 C ATOM 174 O ASN A 11 2.342 4.857 -0.484 1.00 0.00 O ATOM 175 CB ASN A 11 3.864 7.426 -1.775 1.00 0.00 C ATOM 176 CG ASN A 11 2.817 8.516 -1.751 1.00 0.00 C ATOM 177 OD1 ASN A 11 1.830 8.422 -1.026 1.00 0.00 O ATOM 178 ND2 ASN A 11 3.029 9.560 -2.543 1.00 0.00 N ATOM 0 H ASN A 11 3.130 7.081 -4.131 1.00 0.00 H new ATOM 0 HA ASN A 11 4.130 5.354 -2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.259 7.288 -0.769 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.696 7.744 -2.403 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.357 10.327 -2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.864 9.595 -3.128 1.00 0.00 H new ATOM 185 N PHE A 12 0.934 6.001 -1.817 1.00 0.00 N ATOM 186 CA PHE A 12 -0.249 5.552 -1.084 1.00 0.00 C ATOM 187 C PHE A 12 -0.389 4.038 -1.191 1.00 0.00 C ATOM 188 O PHE A 12 -0.408 3.333 -0.183 1.00 0.00 O ATOM 189 CB PHE A 12 -1.529 6.232 -1.590 1.00 0.00 C ATOM 190 CG PHE A 12 -1.658 7.679 -1.198 1.00 0.00 C ATOM 191 CD1 PHE A 12 -0.726 8.614 -1.605 1.00 0.00 C ATOM 192 CD2 PHE A 12 -2.719 8.097 -0.410 1.00 0.00 C ATOM 193 CE1 PHE A 12 -0.845 9.941 -1.238 1.00 0.00 C ATOM 194 CE2 PHE A 12 -2.846 9.423 -0.039 1.00 0.00 C ATOM 195 CZ PHE A 12 -1.907 10.346 -0.453 1.00 0.00 C ATOM 0 H PHE A 12 0.743 6.618 -2.606 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.114 5.834 -0.040 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.560 6.158 -2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.392 5.686 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.107 8.304 -2.218 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.455 7.378 -0.082 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.109 10.660 -1.565 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.679 9.736 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.002 11.382 -0.164 1.00 0.00 H new ATOM 205 N THR A 13 -0.470 3.538 -2.418 1.00 0.00 N ATOM 206 CA THR A 13 -0.594 2.103 -2.654 1.00 0.00 C ATOM 207 C THR A 13 0.446 1.322 -1.849 1.00 0.00 C ATOM 208 O THR A 13 0.242 0.155 -1.519 1.00 0.00 O ATOM 209 CB THR A 13 -0.435 1.797 -4.145 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.440 2.452 -4.901 1.00 0.00 O ATOM 211 CG2 THR A 13 -0.505 0.320 -4.470 1.00 0.00 C ATOM 0 H THR A 13 -0.452 4.104 -3.266 1.00 0.00 H new ATOM 0 HA THR A 13 -1.586 1.792 -2.327 1.00 0.00 H new ATOM 0 HB THR A 13 0.559 2.160 -4.407 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.127 2.803 -4.297 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.385 0.178 -5.544 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.290 -0.207 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.471 -0.076 -4.158 1.00 0.00 H new ATOM 219 N ILE A 14 1.558 1.976 -1.531 1.00 0.00 N ATOM 220 CA ILE A 14 2.622 1.344 -0.766 1.00 0.00 C ATOM 221 C ILE A 14 2.395 1.520 0.720 1.00 0.00 C ATOM 222 O ILE A 14 2.224 0.554 1.462 1.00 0.00 O ATOM 223 CB ILE A 14 3.997 1.912 -1.144 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.263 1.714 -2.637 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.098 1.264 -0.314 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.255 0.263 -3.065 1.00 0.00 C ATOM 0 H ILE A 14 1.744 2.944 -1.792 1.00 0.00 H new ATOM 0 HA ILE A 14 2.605 0.281 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 14 3.996 2.981 -0.930 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.509 2.257 -3.207 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.229 2.153 -2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 14 6.063 1.682 -0.600 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.918 1.457 0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.102 0.189 -0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.450 0.198 -4.135 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.028 -0.281 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.281 -0.175 -2.847 1.00 0.00 H new ATOM 238 N VAL A 15 2.385 2.766 1.137 1.00 0.00 N ATOM 239 CA VAL A 15 2.168 3.112 2.534 1.00 0.00 C ATOM 240 C VAL A 15 0.873 2.493 3.044 1.00 0.00 C ATOM 241 O VAL A 15 0.735 2.182 4.231 1.00 0.00 O ATOM 242 CB VAL A 15 2.095 4.635 2.723 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.902 4.993 4.190 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.339 5.306 2.159 1.00 0.00 C ATOM 0 H VAL A 15 2.526 3.569 0.524 1.00 0.00 H new ATOM 0 HA VAL A 15 3.013 2.720 3.101 1.00 0.00 H new ATOM 0 HB VAL A 15 1.230 5.004 2.172 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.854 6.077 4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.974 4.551 4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.740 4.608 4.772 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.268 6.384 2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.222 4.929 2.675 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.420 5.086 1.094 1.00 0.00 H new ATOM 254 N LEU A 16 -0.065 2.288 2.137 1.00 0.00 N ATOM 255 CA LEU A 16 -1.326 1.678 2.500 1.00 0.00 C ATOM 256 C LEU A 16 -1.187 0.168 2.516 1.00 0.00 C ATOM 257 O LEU A 16 -1.260 -0.450 3.576 1.00 0.00 O ATOM 258 CB LEU A 16 -2.464 2.117 1.573 1.00 0.00 C ATOM 259 CG LEU A 16 -3.004 3.535 1.809 1.00 0.00 C ATOM 260 CD1 LEU A 16 -3.555 3.660 3.220 1.00 0.00 C ATOM 261 CD2 LEU A 16 -1.936 4.591 1.567 1.00 0.00 C ATOM 0 H LEU A 16 0.024 2.534 1.151 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.587 2.019 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.116 2.047 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.288 1.412 1.680 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.808 3.706 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.935 4.670 3.374 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.364 2.943 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.762 3.457 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.356 5.581 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.100 4.425 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.585 4.525 0.537 1.00 0.00 H new ATOM 273 N ILE A 17 -0.956 -0.430 1.350 1.00 0.00 N ATOM 274 CA ILE A 17 -0.785 -1.868 1.272 1.00 0.00 C ATOM 275 C ILE A 17 0.264 -2.349 2.265 1.00 0.00 C ATOM 276 O ILE A 17 0.251 -3.508 2.689 1.00 0.00 O ATOM 277 CB ILE A 17 -0.401 -2.296 -0.151 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.497 -1.871 -1.123 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.174 -3.801 -0.222 1.00 0.00 C ATOM 280 CD1 ILE A 17 -1.146 -2.121 -2.565 1.00 0.00 C ATOM 0 H ILE A 17 -0.884 0.058 0.457 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.739 -2.329 1.529 1.00 0.00 H new ATOM 0 HB ILE A 17 0.532 -1.806 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.415 -2.408 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.703 -0.809 -0.986 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.097 -4.080 -1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.631 -4.080 0.457 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.088 -4.321 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.969 -1.796 -3.201 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.246 -1.563 -2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.969 -3.186 -2.717 1.00 0.00 H new ATOM 292 N THR A 18 1.159 -1.448 2.654 1.00 0.00 N ATOM 293 CA THR A 18 2.193 -1.801 3.619 1.00 0.00 C ATOM 294 C THR A 18 1.558 -1.937 4.998 1.00 0.00 C ATOM 295 O THR A 18 1.751 -2.940 5.678 1.00 0.00 O ATOM 296 CB THR A 18 3.330 -0.768 3.661 1.00 0.00 C ATOM 297 OG1 THR A 18 4.405 -1.243 4.450 1.00 0.00 O ATOM 298 CG2 THR A 18 2.916 0.554 4.246 1.00 0.00 C ATOM 0 H THR A 18 1.191 -0.484 2.323 1.00 0.00 H new ATOM 0 HA THR A 18 2.636 -2.748 3.309 1.00 0.00 H new ATOM 0 HB THR A 18 3.620 -0.622 2.620 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.121 -0.574 4.465 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.767 1.235 4.245 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.110 0.980 3.649 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.571 0.407 5.269 1.00 0.00 H new ATOM 306 N VAL A 19 0.778 -0.930 5.401 1.00 0.00 N ATOM 307 CA VAL A 19 0.108 -0.972 6.698 1.00 0.00 C ATOM 308 C VAL A 19 -0.631 -2.298 6.883 1.00 0.00 C ATOM 309 O VAL A 19 -0.646 -2.868 7.976 1.00 0.00 O ATOM 310 CB VAL A 19 -0.888 0.195 6.863 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.582 0.126 8.216 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.178 1.530 6.691 1.00 0.00 C ATOM 0 H VAL A 19 0.598 -0.088 4.855 1.00 0.00 H new ATOM 0 HA VAL A 19 0.881 -0.877 7.460 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.649 0.107 6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.279 0.958 8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.127 -0.815 8.298 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.838 0.185 9.010 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.896 2.342 6.811 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.606 1.625 7.443 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.265 1.581 5.696 1.00 0.00 H new ATOM 322 N ILE A 20 -1.233 -2.791 5.801 1.00 0.00 N ATOM 323 CA ILE A 20 -1.961 -4.052 5.844 1.00 0.00 C ATOM 324 C ILE A 20 -1.024 -5.222 6.138 1.00 0.00 C ATOM 325 O ILE A 20 -1.021 -5.755 7.245 1.00 0.00 O ATOM 326 CB ILE A 20 -2.741 -4.321 4.538 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.896 -3.325 4.368 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.274 -5.749 4.484 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.461 -1.887 4.219 1.00 0.00 C ATOM 0 H ILE A 20 -1.229 -2.336 4.888 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.684 -3.964 6.655 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.038 -4.188 3.715 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.478 -3.609 3.491 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.558 -3.404 5.230 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.817 -5.900 3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.441 -6.450 4.537 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.945 -5.919 5.326 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.339 -1.251 4.104 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.905 -1.581 5.105 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.824 -1.789 3.340 1.00 0.00 H new ATOM 341 N LEU A 21 -0.234 -5.623 5.144 1.00 0.00 N ATOM 342 CA LEU A 21 0.694 -6.746 5.302 1.00 0.00 C ATOM 343 C LEU A 21 1.389 -6.726 6.665 1.00 0.00 C ATOM 344 O LEU A 21 1.774 -7.764 7.193 1.00 0.00 O ATOM 345 CB LEU A 21 1.720 -6.740 4.179 1.00 0.00 C ATOM 346 CG LEU A 21 2.586 -5.510 4.183 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.657 -5.596 5.261 1.00 0.00 C ATOM 348 CD2 LEU A 21 3.188 -5.249 2.811 1.00 0.00 C ATOM 0 H LEU A 21 -0.216 -5.189 4.221 1.00 0.00 H new ATOM 0 HA LEU A 21 0.112 -7.666 5.249 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.352 -7.624 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.204 -6.811 3.222 1.00 0.00 H new ATOM 0 HG LEU A 21 1.950 -4.657 4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.268 -4.693 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.183 -5.691 6.238 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.288 -6.465 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.808 -4.353 2.850 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.800 -6.101 2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.388 -5.106 2.084 1.00 0.00 H new ATOM 360 N MET A 22 1.545 -5.553 7.251 1.00 0.00 N ATOM 361 CA MET A 22 2.182 -5.468 8.553 1.00 0.00 C ATOM 362 C MET A 22 1.303 -6.084 9.638 1.00 0.00 C ATOM 363 O MET A 22 1.673 -7.084 10.259 1.00 0.00 O ATOM 364 CB MET A 22 2.509 -4.016 8.917 1.00 0.00 C ATOM 365 CG MET A 22 3.551 -3.370 8.019 1.00 0.00 C ATOM 366 SD MET A 22 5.128 -4.244 8.046 1.00 0.00 S ATOM 367 CE MET A 22 6.089 -3.244 6.912 1.00 0.00 C ATOM 0 H MET A 22 1.246 -4.661 6.856 1.00 0.00 H new ATOM 0 HA MET A 22 3.113 -6.032 8.493 1.00 0.00 H new ATOM 0 HB2 MET A 22 1.593 -3.427 8.874 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.862 -3.982 9.948 1.00 0.00 H new ATOM 0 HG2 MET A 22 3.175 -3.339 6.996 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.706 -2.338 8.333 1.00 0.00 H new ATOM 0 HE1 MET A 22 6.565 -3.888 6.173 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.433 -2.535 6.407 1.00 0.00 H new ATOM 0 HE3 MET A 22 6.854 -2.700 7.466 1.00 0.00 H new ATOM 377 N TRP A 23 0.145 -5.464 9.860 1.00 0.00 N ATOM 378 CA TRP A 23 -0.797 -5.889 10.881 1.00 0.00 C ATOM 379 C TRP A 23 -1.323 -7.289 10.655 1.00 0.00 C ATOM 380 O TRP A 23 -1.870 -7.897 11.574 1.00 0.00 O ATOM 381 CB TRP A 23 -1.964 -4.902 10.962 1.00 0.00 C ATOM 382 CG TRP A 23 -2.974 -5.256 12.012 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.757 -5.371 13.355 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.360 -5.543 11.803 1.00 0.00 C ATOM 385 NE1 TRP A 23 -3.925 -5.712 13.994 1.00 0.00 N ATOM 386 CE2 TRP A 23 -4.924 -5.823 13.063 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.180 -5.591 10.673 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -6.269 -6.145 13.221 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.515 -5.910 10.831 1.00 0.00 C ATOM 390 CH2 TRP A 23 -7.049 -6.183 12.098 1.00 0.00 C ATOM 0 H TRP A 23 -0.163 -4.648 9.331 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.252 -5.903 11.825 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.573 -3.905 11.166 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.460 -4.857 9.992 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.806 -5.217 13.844 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.031 -5.859 14.998 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.777 -5.382 9.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.682 -6.357 14.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.158 -5.950 9.964 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.097 -6.428 12.189 1.00 0.00 H new ATOM 401 N LEU A 24 -1.167 -7.814 9.451 1.00 0.00 N ATOM 402 CA LEU A 24 -1.653 -9.156 9.196 1.00 0.00 C ATOM 403 C LEU A 24 -0.679 -10.050 8.428 1.00 0.00 C ATOM 404 O LEU A 24 -0.658 -11.259 8.664 1.00 0.00 O ATOM 405 CB LEU A 24 -3.054 -9.176 8.554 1.00 0.00 C ATOM 406 CG LEU A 24 -3.290 -8.268 7.342 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.339 -6.808 7.764 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.218 -8.487 6.286 1.00 0.00 C ATOM 0 H LEU A 24 -0.723 -7.349 8.659 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.738 -9.595 10.190 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.272 -10.201 8.254 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.780 -8.908 9.322 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.254 -8.529 6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.507 -6.182 6.888 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.151 -6.662 8.476 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.393 -6.532 8.231 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.406 -7.832 5.435 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.239 -8.261 6.709 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.239 -9.526 5.956 1.00 0.00 H new ATOM 420 N LEU A 25 0.132 -9.503 7.525 1.00 0.00 N ATOM 421 CA LEU A 25 1.071 -10.355 6.798 1.00 0.00 C ATOM 422 C LEU A 25 2.272 -10.689 7.677 1.00 0.00 C ATOM 423 O LEU A 25 2.932 -11.708 7.478 1.00 0.00 O ATOM 424 CB LEU A 25 1.493 -9.719 5.459 1.00 0.00 C ATOM 425 CG LEU A 25 2.372 -10.580 4.538 1.00 0.00 C ATOM 426 CD1 LEU A 25 2.529 -9.902 3.186 1.00 0.00 C ATOM 427 CD2 LEU A 25 3.744 -10.825 5.150 1.00 0.00 C ATOM 0 H LEU A 25 0.161 -8.512 7.285 1.00 0.00 H new ATOM 0 HA LEU A 25 0.567 -11.290 6.551 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.591 -9.446 4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.028 -8.794 5.674 1.00 0.00 H new ATOM 0 HG LEU A 25 1.879 -11.544 4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.153 -10.519 2.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.549 -9.773 2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.998 -8.927 3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.340 -11.437 4.473 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.245 -9.871 5.313 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.630 -11.343 6.102 1.00 0.00 H new ATOM 439 N VAL A 26 2.538 -9.850 8.676 1.00 0.00 N ATOM 440 CA VAL A 26 3.648 -10.099 9.585 1.00 0.00 C ATOM 441 C VAL A 26 3.269 -11.134 10.634 1.00 0.00 C ATOM 442 O VAL A 26 4.105 -11.909 11.099 1.00 0.00 O ATOM 443 CB VAL A 26 4.123 -8.813 10.288 1.00 0.00 C ATOM 444 CG1 VAL A 26 5.268 -9.110 11.246 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.542 -7.772 9.265 1.00 0.00 C ATOM 0 H VAL A 26 2.006 -9.002 8.873 1.00 0.00 H new ATOM 0 HA VAL A 26 4.469 -10.479 8.976 1.00 0.00 H new ATOM 0 HB VAL A 26 3.290 -8.415 10.867 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.586 -8.187 11.730 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.934 -9.820 12.003 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.105 -9.536 10.692 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.875 -6.870 9.779 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.358 -8.166 8.658 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.695 -7.532 8.622 1.00 0.00 H new ATOM 455 N ARG A 27 2.001 -11.132 10.996 1.00 0.00 N ATOM 456 CA ARG A 27 1.481 -12.060 11.991 1.00 0.00 C ATOM 457 C ARG A 27 1.334 -13.462 11.404 1.00 0.00 C ATOM 458 O ARG A 27 2.082 -14.375 11.756 1.00 0.00 O ATOM 459 CB ARG A 27 0.130 -11.573 12.519 1.00 0.00 C ATOM 460 CG ARG A 27 0.193 -10.208 13.183 1.00 0.00 C ATOM 461 CD ARG A 27 -1.171 -9.772 13.693 1.00 0.00 C ATOM 462 NE ARG A 27 -1.708 -10.701 14.686 1.00 0.00 N ATOM 463 CZ ARG A 27 -2.887 -10.546 15.283 1.00 0.00 C ATOM 464 NH1 ARG A 27 -3.655 -9.503 14.991 1.00 0.00 N ATOM 465 NH2 ARG A 27 -3.301 -11.436 16.174 1.00 0.00 N ATOM 0 H ARG A 27 1.303 -10.493 10.614 1.00 0.00 H new ATOM 0 HA ARG A 27 2.192 -12.103 12.816 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.581 -11.534 11.693 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.254 -12.299 13.236 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.900 -10.238 14.012 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.568 -9.473 12.471 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.093 -8.778 14.132 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.864 -9.697 12.855 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.146 -11.515 14.936 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.342 -8.815 14.306 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.558 -9.390 15.452 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.716 -12.240 16.402 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.205 -11.317 16.632 1.00 0.00 H new ATOM 479 N SER A 28 0.364 -13.625 10.510 1.00 0.00 N ATOM 480 CA SER A 28 0.117 -14.915 9.874 1.00 0.00 C ATOM 481 C SER A 28 -0.924 -14.781 8.767 1.00 0.00 C ATOM 482 O SER A 28 -1.833 -15.603 8.653 1.00 0.00 O ATOM 483 CB SER A 28 -0.349 -15.937 10.913 1.00 0.00 C ATOM 484 OG SER A 28 -0.594 -17.197 10.313 1.00 0.00 O ATOM 0 H SER A 28 -0.264 -12.880 10.209 1.00 0.00 H new ATOM 0 HA SER A 28 1.050 -15.262 9.430 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.408 -16.042 11.690 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.257 -15.579 11.399 1.00 0.00 H new ATOM 0 HG SER A 28 -1.232 -17.090 9.577 1.00 0.00 H new ATOM 490 N TYR A 29 -0.785 -13.734 7.956 1.00 0.00 N ATOM 491 CA TYR A 29 -1.704 -13.470 6.849 1.00 0.00 C ATOM 492 C TYR A 29 -3.165 -13.663 7.258 1.00 0.00 C ATOM 493 O TYR A 29 -4.014 -13.965 6.423 1.00 0.00 O ATOM 494 CB TYR A 29 -1.355 -14.353 5.642 1.00 0.00 C ATOM 495 CG TYR A 29 -1.374 -15.844 5.921 1.00 0.00 C ATOM 496 CD1 TYR A 29 -2.550 -16.504 6.262 1.00 0.00 C ATOM 497 CD2 TYR A 29 -0.206 -16.592 5.842 1.00 0.00 C ATOM 498 CE1 TYR A 29 -2.559 -17.861 6.517 1.00 0.00 C ATOM 499 CE2 TYR A 29 -0.207 -17.951 6.095 1.00 0.00 C ATOM 500 CZ TYR A 29 -1.387 -18.580 6.431 1.00 0.00 C ATOM 501 OH TYR A 29 -1.392 -19.933 6.684 1.00 0.00 O ATOM 0 H TYR A 29 -0.036 -13.047 8.046 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.586 -12.424 6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.058 -14.139 4.837 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.364 -14.077 5.282 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.472 -15.945 6.328 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.720 -16.103 5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.481 -18.357 6.783 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.711 -18.517 6.030 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.485 -20.289 6.579 1.00 0.00 H new ATOM 511 N GLN A 30 -3.445 -13.467 8.549 1.00 0.00 N ATOM 512 CA GLN A 30 -4.798 -13.601 9.098 1.00 0.00 C ATOM 513 C GLN A 30 -5.605 -14.713 8.411 1.00 0.00 C ATOM 514 O GLN A 30 -5.020 -15.641 7.863 1.00 0.00 O ATOM 515 CB GLN A 30 -5.523 -12.244 9.054 1.00 0.00 C ATOM 516 CG GLN A 30 -5.622 -11.597 7.677 1.00 0.00 C ATOM 517 CD GLN A 30 -6.468 -12.378 6.691 1.00 0.00 C ATOM 518 OE1 GLN A 30 -7.629 -12.689 6.959 1.00 0.00 O ATOM 519 NE2 GLN A 30 -5.904 -12.661 5.523 1.00 0.00 N ATOM 0 H GLN A 30 -2.742 -13.211 9.242 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.708 -13.906 10.140 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.531 -12.377 9.447 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.008 -11.555 9.724 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.039 -10.596 7.786 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.618 -11.481 7.268 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.939 -12.385 5.342 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.436 -13.155 4.806 1.00 0.00 H new ATOM 528 N TYR A 31 -6.942 -14.614 8.484 1.00 0.00 N ATOM 529 CA TYR A 31 -7.881 -15.599 7.907 1.00 0.00 C ATOM 530 C TYR A 31 -8.967 -15.949 8.918 1.00 0.00 C ATOM 531 O TYR A 31 -10.041 -16.422 8.491 1.00 0.00 O ATOM 532 CB TYR A 31 -7.193 -16.895 7.437 1.00 0.00 C ATOM 533 CG TYR A 31 -6.368 -16.758 6.169 1.00 0.00 C ATOM 534 CD1 TYR A 31 -6.310 -15.559 5.471 1.00 0.00 C ATOM 535 CD2 TYR A 31 -5.656 -17.841 5.669 1.00 0.00 C ATOM 536 CE1 TYR A 31 -5.563 -15.441 4.313 1.00 0.00 C ATOM 537 CE2 TYR A 31 -4.906 -17.731 4.513 1.00 0.00 C ATOM 538 CZ TYR A 31 -4.863 -16.530 3.840 1.00 0.00 C ATOM 539 OH TYR A 31 -4.119 -16.417 2.688 1.00 0.00 O ATOM 540 OXT TYR A 31 -8.735 -15.748 10.129 1.00 0.00 O ATOM 0 H TYR A 31 -7.411 -13.838 8.951 1.00 0.00 H new ATOM 0 HA TYR A 31 -8.315 -15.124 7.027 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.546 -17.256 8.237 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.956 -17.656 7.276 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.858 -14.704 5.839 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.689 -18.785 6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.528 -14.501 3.782 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.357 -18.582 4.139 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.687 -17.274 2.492 1.00 0.00 H new TER 550 TYR A 31