USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 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 Single : A 1 MET CE :methyl 150:sc= -6.44! (180deg=-9.17!) USER MOD Single : A 1 MET N :NH3+ -124:sc= -5.52! (180deg=-11.9!) USER MOD Single : A 4 ASN : amide:sc= -8.4! C(o=-8.4!,f=-19!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.181 F(o=-4.6,f=-0.18) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 68:sc= -5.98! USER MOD Single : A 22 MET CE :methyl 167:sc= -8.96! (180deg=-10.1!) USER MOD Single : A 28 SER OG : rot 130:sc= -0.523 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.442 F(o=-2.7!,f=-0.44) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.828 14.476 -8.124 1.00 0.00 N ATOM 2 CA MET A 1 2.507 15.022 -8.548 1.00 0.00 C ATOM 3 C MET A 1 2.651 15.977 -9.732 1.00 0.00 C ATOM 4 O MET A 1 3.691 16.016 -10.387 1.00 0.00 O ATOM 5 CB MET A 1 1.820 15.740 -7.369 1.00 0.00 C ATOM 6 CG MET A 1 2.400 17.100 -6.948 1.00 0.00 C ATOM 7 SD MET A 1 4.053 17.058 -6.208 1.00 0.00 S ATOM 8 CE MET A 1 5.116 16.833 -7.629 1.00 0.00 C ATOM 0 H1 MET A 1 3.797 13.437 -8.144 1.00 0.00 H new ATOM 0 H2 MET A 1 4.567 14.813 -8.773 1.00 0.00 H new ATOM 0 H3 MET A 1 4.043 14.797 -7.158 1.00 0.00 H new ATOM 0 HA MET A 1 1.888 14.183 -8.865 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.770 15.884 -7.625 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.849 15.077 -6.505 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.431 17.747 -7.824 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.715 17.561 -6.236 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.082 17.301 -7.439 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.259 15.768 -7.812 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.656 17.293 -8.504 1.00 0.00 H new ATOM 20 N GLY A 2 1.598 16.743 -10.002 1.00 0.00 N ATOM 21 CA GLY A 2 1.628 17.683 -11.107 1.00 0.00 C ATOM 22 C GLY A 2 1.384 17.014 -12.447 1.00 0.00 C ATOM 23 O GLY A 2 2.019 16.012 -12.772 1.00 0.00 O ATOM 0 H GLY A 2 0.725 16.729 -9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.873 18.452 -10.946 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.595 18.185 -11.126 1.00 0.00 H new ATOM 27 N ILE A 3 0.464 17.573 -13.226 1.00 0.00 N ATOM 28 CA ILE A 3 0.138 17.028 -14.538 1.00 0.00 C ATOM 29 C ILE A 3 -0.458 15.628 -14.418 1.00 0.00 C ATOM 30 O ILE A 3 0.119 14.751 -13.778 1.00 0.00 O ATOM 31 CB ILE A 3 1.385 16.973 -15.447 1.00 0.00 C ATOM 32 CG1 ILE A 3 1.981 18.371 -15.611 1.00 0.00 C ATOM 33 CG2 ILE A 3 1.034 16.381 -16.805 1.00 0.00 C ATOM 34 CD1 ILE A 3 1.026 19.367 -16.232 1.00 0.00 C ATOM 0 H ILE A 3 -0.069 18.404 -12.971 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.599 17.694 -14.987 1.00 0.00 H new ATOM 0 HB ILE A 3 2.128 16.329 -14.976 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.294 18.740 -14.634 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.877 18.305 -16.229 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.926 16.351 -17.430 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.650 15.370 -16.673 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.275 16.998 -17.286 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.516 20.337 -16.318 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.732 19.020 -17.223 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.140 19.463 -15.604 1.00 0.00 H new ATOM 46 N ASN A 4 -1.615 15.430 -15.045 1.00 0.00 N ATOM 47 CA ASN A 4 -2.299 14.140 -15.021 1.00 0.00 C ATOM 48 C ASN A 4 -2.776 13.805 -13.607 1.00 0.00 C ATOM 49 O ASN A 4 -2.233 14.307 -12.622 1.00 0.00 O ATOM 50 CB ASN A 4 -1.379 13.039 -15.558 1.00 0.00 C ATOM 51 CG ASN A 4 -2.072 11.694 -15.668 1.00 0.00 C ATOM 52 OD1 ASN A 4 -2.556 11.144 -14.680 1.00 0.00 O ATOM 53 ND2 ASN A 4 -2.122 11.155 -16.881 1.00 0.00 N ATOM 0 H ASN A 4 -2.101 16.151 -15.579 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.175 14.203 -15.666 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.005 13.331 -16.539 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.513 12.944 -14.903 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.575 10.251 -17.019 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.708 11.645 -17.674 1.00 0.00 H new ATOM 60 N THR A 5 -3.808 12.969 -13.517 1.00 0.00 N ATOM 61 CA THR A 5 -4.386 12.574 -12.233 1.00 0.00 C ATOM 62 C THR A 5 -3.320 12.115 -11.224 1.00 0.00 C ATOM 63 O THR A 5 -2.726 12.941 -10.533 1.00 0.00 O ATOM 64 CB THR A 5 -5.438 11.479 -12.447 1.00 0.00 C ATOM 65 OG1 THR A 5 -6.483 11.948 -13.279 1.00 0.00 O ATOM 66 CG2 THR A 5 -6.063 10.983 -11.160 1.00 0.00 C ATOM 0 H THR A 5 -4.265 12.548 -14.326 1.00 0.00 H new ATOM 0 HA THR A 5 -4.863 13.455 -11.804 1.00 0.00 H new ATOM 0 HB THR A 5 -4.902 10.651 -12.910 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.144 11.236 -13.406 1.00 0.00 H new ATOM 0 HG21 THR A 5 -6.797 10.210 -11.386 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.288 10.569 -10.515 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.554 11.812 -10.651 1.00 0.00 H new ATOM 74 N ARG A 6 -3.101 10.795 -11.127 1.00 0.00 N ATOM 75 CA ARG A 6 -2.131 10.228 -10.183 1.00 0.00 C ATOM 76 C ARG A 6 -2.140 10.977 -8.853 1.00 0.00 C ATOM 77 O ARG A 6 -1.208 11.718 -8.539 1.00 0.00 O ATOM 78 CB ARG A 6 -0.699 10.194 -10.746 1.00 0.00 C ATOM 79 CG ARG A 6 -0.194 11.518 -11.297 1.00 0.00 C ATOM 80 CD ARG A 6 -0.697 11.825 -12.708 1.00 0.00 C ATOM 81 NE ARG A 6 -0.103 10.955 -13.730 1.00 0.00 N ATOM 82 CZ ARG A 6 -0.420 9.675 -13.923 1.00 0.00 C ATOM 83 NH1 ARG A 6 -1.490 9.151 -13.340 1.00 0.00 N ATOM 84 NH2 ARG A 6 0.294 8.935 -14.761 1.00 0.00 N ATOM 0 H ARG A 6 -3.586 10.099 -11.694 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.448 9.198 -10.017 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.022 9.864 -9.958 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.654 9.447 -11.538 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.501 12.322 -10.628 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.896 11.508 -11.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.781 11.717 -12.733 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.474 12.864 -12.949 1.00 0.00 H new ATOM 0 HE ARG A 6 0.607 11.361 -14.339 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.077 9.729 -12.739 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.725 8.170 -13.493 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.085 9.346 -15.257 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.052 7.955 -14.909 1.00 0.00 H new ATOM 98 N GLU A 7 -3.198 10.776 -8.078 1.00 0.00 N ATOM 99 CA GLU A 7 -3.329 11.429 -6.781 1.00 0.00 C ATOM 100 C GLU A 7 -2.391 10.789 -5.760 1.00 0.00 C ATOM 101 O GLU A 7 -2.834 10.177 -4.787 1.00 0.00 O ATOM 102 CB GLU A 7 -4.778 11.350 -6.292 1.00 0.00 C ATOM 103 CG GLU A 7 -5.014 12.044 -4.959 1.00 0.00 C ATOM 104 CD GLU A 7 -4.677 13.521 -5.004 1.00 0.00 C ATOM 105 OE1 GLU A 7 -5.294 14.247 -5.811 1.00 0.00 O ATOM 106 OE2 GLU A 7 -3.796 13.952 -4.229 1.00 0.00 O ATOM 0 H GLU A 7 -3.978 10.166 -8.324 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.053 12.477 -6.893 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.430 11.795 -7.043 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.065 10.302 -6.202 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.058 11.922 -4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.411 11.561 -4.190 1.00 0.00 H new ATOM 113 N LEU A 8 -1.088 10.933 -5.990 1.00 0.00 N ATOM 114 CA LEU A 8 -0.084 10.370 -5.094 1.00 0.00 C ATOM 115 C LEU A 8 -0.286 8.866 -4.919 1.00 0.00 C ATOM 116 O LEU A 8 -0.077 8.319 -3.834 1.00 0.00 O ATOM 117 CB LEU A 8 -0.131 11.066 -3.731 1.00 0.00 C ATOM 118 CG LEU A 8 0.150 12.571 -3.755 1.00 0.00 C ATOM 119 CD1 LEU A 8 1.528 12.848 -4.338 1.00 0.00 C ATOM 120 CD2 LEU A 8 -0.922 13.309 -4.542 1.00 0.00 C ATOM 0 H LEU A 8 -0.704 11.435 -6.790 1.00 0.00 H new ATOM 0 HA LEU A 8 0.895 10.536 -5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.116 10.904 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.594 10.588 -3.072 1.00 0.00 H new ATOM 0 HG LEU A 8 0.130 12.937 -2.729 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.710 13.923 -4.347 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.286 12.357 -3.729 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.576 12.463 -5.357 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.701 14.376 -4.545 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.940 12.939 -5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.894 13.141 -4.078 1.00 0.00 H new ATOM 132 N PHE A 9 -0.698 8.203 -5.997 1.00 0.00 N ATOM 133 CA PHE A 9 -0.935 6.764 -5.965 1.00 0.00 C ATOM 134 C PHE A 9 0.307 5.999 -5.515 1.00 0.00 C ATOM 135 O PHE A 9 0.222 4.832 -5.131 1.00 0.00 O ATOM 136 CB PHE A 9 -1.387 6.250 -7.339 1.00 0.00 C ATOM 137 CG PHE A 9 -0.342 6.363 -8.419 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.139 7.598 -8.830 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.163 5.220 -9.020 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.102 7.687 -9.819 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.124 5.306 -10.010 1.00 0.00 C ATOM 142 CZ PHE A 9 1.594 6.540 -10.409 1.00 0.00 C ATOM 0 H PHE A 9 -0.874 8.640 -6.902 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.730 6.589 -5.240 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.682 5.205 -7.244 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.273 6.805 -7.648 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.242 8.499 -8.373 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.199 4.251 -8.711 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.469 8.654 -10.130 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.507 4.407 -10.471 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.346 6.609 -11.182 1.00 0.00 H new ATOM 152 N LEU A 10 1.455 6.661 -5.557 1.00 0.00 N ATOM 153 CA LEU A 10 2.710 6.038 -5.148 1.00 0.00 C ATOM 154 C LEU A 10 2.644 5.584 -3.694 1.00 0.00 C ATOM 155 O LEU A 10 2.402 4.411 -3.416 1.00 0.00 O ATOM 156 CB LEU A 10 3.896 6.991 -5.348 1.00 0.00 C ATOM 157 CG LEU A 10 4.238 7.333 -6.803 1.00 0.00 C ATOM 158 CD1 LEU A 10 3.075 8.023 -7.494 1.00 0.00 C ATOM 159 CD2 LEU A 10 5.484 8.204 -6.862 1.00 0.00 C ATOM 0 H LEU A 10 1.545 7.628 -5.869 1.00 0.00 H new ATOM 0 HA LEU A 10 2.862 5.164 -5.781 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.686 7.919 -4.816 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.776 6.548 -4.882 1.00 0.00 H new ATOM 0 HG LEU A 10 4.435 6.400 -7.331 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.348 8.253 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.206 7.365 -7.487 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.835 8.947 -6.968 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.715 8.439 -7.901 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.308 9.128 -6.311 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.323 7.670 -6.416 1.00 0.00 H new ATOM 171 N ASN A 11 2.856 6.510 -2.766 1.00 0.00 N ATOM 172 CA ASN A 11 2.815 6.177 -1.348 1.00 0.00 C ATOM 173 C ASN A 11 1.398 5.819 -0.896 1.00 0.00 C ATOM 174 O ASN A 11 1.202 5.325 0.214 1.00 0.00 O ATOM 175 CB ASN A 11 3.391 7.315 -0.489 1.00 0.00 C ATOM 176 CG ASN A 11 2.671 8.656 -0.625 1.00 0.00 C ATOM 177 OD1 ASN A 11 1.673 8.749 -1.499 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 3.030 9.619 0.054 1.00 0.00 N flip ATOM 0 H ASN A 11 3.056 7.490 -2.968 1.00 0.00 H new ATOM 0 HA ASN A 11 3.442 5.297 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.364 7.010 0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.439 7.454 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.799 9.518 0.717 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.558 10.518 -0.046 1.00 0.00 H new ATOM 185 N PHE A 12 0.415 6.053 -1.759 1.00 0.00 N ATOM 186 CA PHE A 12 -0.969 5.739 -1.439 1.00 0.00 C ATOM 187 C PHE A 12 -1.138 4.233 -1.262 1.00 0.00 C ATOM 188 O PHE A 12 -1.508 3.754 -0.195 1.00 0.00 O ATOM 189 CB PHE A 12 -1.884 6.245 -2.562 1.00 0.00 C ATOM 190 CG PHE A 12 -3.362 6.046 -2.329 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.845 5.511 -1.142 1.00 0.00 C ATOM 192 CD2 PHE A 12 -4.271 6.408 -3.310 1.00 0.00 C ATOM 193 CE1 PHE A 12 -5.205 5.342 -0.945 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.628 6.241 -3.117 1.00 0.00 C ATOM 195 CZ PHE A 12 -6.095 5.707 -1.934 1.00 0.00 C ATOM 0 H PHE A 12 0.553 6.459 -2.685 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.242 6.232 -0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.696 7.308 -2.710 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.608 5.741 -3.488 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.153 5.224 -0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.913 6.827 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.569 4.925 -0.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.323 6.528 -3.892 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.156 5.575 -1.782 1.00 0.00 H new ATOM 205 N THR A 13 -0.858 3.493 -2.321 1.00 0.00 N ATOM 206 CA THR A 13 -0.984 2.040 -2.292 1.00 0.00 C ATOM 207 C THR A 13 0.321 1.367 -1.855 1.00 0.00 C ATOM 208 O THR A 13 0.347 0.165 -1.588 1.00 0.00 O ATOM 209 CB THR A 13 -1.390 1.543 -3.683 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.614 2.131 -4.084 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.560 0.042 -3.773 1.00 0.00 C ATOM 0 H THR A 13 -0.541 3.872 -3.214 1.00 0.00 H new ATOM 0 HA THR A 13 -1.749 1.776 -1.562 1.00 0.00 H new ATOM 0 HB THR A 13 -0.568 1.834 -4.336 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.858 1.804 -4.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.848 -0.231 -4.788 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.620 -0.447 -3.518 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.336 -0.279 -3.077 1.00 0.00 H new ATOM 219 N ILE A 14 1.396 2.150 -1.772 1.00 0.00 N ATOM 220 CA ILE A 14 2.704 1.630 -1.376 1.00 0.00 C ATOM 221 C ILE A 14 2.940 1.776 0.116 1.00 0.00 C ATOM 222 O ILE A 14 3.850 1.167 0.674 1.00 0.00 O ATOM 223 CB ILE A 14 3.839 2.309 -2.154 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.702 2.021 -3.651 1.00 0.00 C ATOM 225 CG2 ILE A 14 5.200 1.848 -1.645 1.00 0.00 C ATOM 226 CD1 ILE A 14 3.782 0.549 -3.991 1.00 0.00 C ATOM 0 H ILE A 14 1.386 3.150 -1.974 1.00 0.00 H new ATOM 0 HA ILE A 14 2.703 0.568 -1.620 1.00 0.00 H new ATOM 0 HB ILE A 14 3.766 3.385 -1.996 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.749 2.416 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.486 2.553 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.988 2.344 -2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.299 2.102 -0.590 1.00 0.00 H new ATOM 0 HG23 ILE A 14 5.288 0.769 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.677 0.418 -5.068 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.745 0.153 -3.669 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.981 0.014 -3.481 1.00 0.00 H new ATOM 238 N VAL A 15 2.103 2.562 0.762 1.00 0.00 N ATOM 239 CA VAL A 15 2.191 2.761 2.199 1.00 0.00 C ATOM 240 C VAL A 15 0.957 2.177 2.859 1.00 0.00 C ATOM 241 O VAL A 15 0.991 1.783 4.020 1.00 0.00 O ATOM 242 CB VAL A 15 2.287 4.248 2.562 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.403 4.431 4.069 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.456 4.904 1.843 1.00 0.00 C ATOM 0 H VAL A 15 1.347 3.078 0.312 1.00 0.00 H new ATOM 0 HA VAL A 15 3.094 2.263 2.552 1.00 0.00 H new ATOM 0 HB VAL A 15 1.370 4.738 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.470 5.494 4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.525 4.007 4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.298 3.923 4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.505 5.958 2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.384 4.411 2.132 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.318 4.813 0.766 1.00 0.00 H new ATOM 254 N LEU A 16 -0.130 2.104 2.100 1.00 0.00 N ATOM 255 CA LEU A 16 -1.365 1.542 2.619 1.00 0.00 C ATOM 256 C LEU A 16 -1.389 0.029 2.447 1.00 0.00 C ATOM 257 O LEU A 16 -1.634 -0.700 3.413 1.00 0.00 O ATOM 258 CB LEU A 16 -2.597 2.193 1.987 1.00 0.00 C ATOM 259 CG LEU A 16 -2.923 3.608 2.491 1.00 0.00 C ATOM 260 CD1 LEU A 16 -1.760 4.570 2.277 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.179 4.130 1.812 1.00 0.00 C ATOM 0 H LEU A 16 -0.179 2.424 1.133 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.400 1.761 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.453 2.234 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.460 1.552 2.169 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.098 3.545 3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.033 5.558 2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.885 4.209 2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.530 4.632 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.400 5.133 2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.023 4.162 0.734 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.016 3.469 2.038 1.00 0.00 H new ATOM 273 N ILE A 17 -1.099 -0.461 1.239 1.00 0.00 N ATOM 274 CA ILE A 17 -1.064 -1.902 1.028 1.00 0.00 C ATOM 275 C ILE A 17 0.048 -2.500 1.875 1.00 0.00 C ATOM 276 O ILE A 17 -0.003 -3.655 2.291 1.00 0.00 O ATOM 277 CB ILE A 17 -0.844 -2.270 -0.454 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.967 -1.691 -1.315 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.771 -3.781 -0.625 1.00 0.00 C ATOM 280 CD1 ILE A 17 -3.343 -2.185 -0.925 1.00 0.00 C ATOM 0 H ILE A 17 -0.891 0.104 0.416 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.031 -2.309 1.322 1.00 0.00 H new ATOM 0 HB ILE A 17 0.104 -1.841 -0.780 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -1.946 -0.604 -1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.781 -1.944 -2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.616 -4.021 -1.677 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.058 -4.174 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.703 -4.231 -0.284 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.090 -1.733 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.382 -3.270 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.549 -1.908 0.109 1.00 0.00 H new ATOM 292 N THR A 18 1.035 -1.673 2.154 1.00 0.00 N ATOM 293 CA THR A 18 2.159 -2.062 2.972 1.00 0.00 C ATOM 294 C THR A 18 1.742 -2.242 4.426 1.00 0.00 C ATOM 295 O THR A 18 1.927 -3.317 4.996 1.00 0.00 O ATOM 296 CB THR A 18 3.259 -1.017 2.823 1.00 0.00 C ATOM 297 OG1 THR A 18 2.702 0.269 2.766 1.00 0.00 O ATOM 298 CG2 THR A 18 4.131 -1.226 1.604 1.00 0.00 C ATOM 0 H THR A 18 1.078 -0.711 1.818 1.00 0.00 H new ATOM 0 HA THR A 18 2.540 -3.027 2.638 1.00 0.00 H new ATOM 0 HB THR A 18 3.895 -1.126 3.701 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.310 0.495 3.635 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.891 -0.446 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.614 -2.201 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.516 -1.182 0.705 1.00 0.00 H new ATOM 306 N VAL A 19 1.161 -1.200 5.024 1.00 0.00 N ATOM 307 CA VAL A 19 0.711 -1.278 6.413 1.00 0.00 C ATOM 308 C VAL A 19 -0.040 -2.586 6.664 1.00 0.00 C ATOM 309 O VAL A 19 0.364 -3.396 7.503 1.00 0.00 O ATOM 310 CB VAL A 19 -0.193 -0.084 6.792 1.00 0.00 C ATOM 311 CG1 VAL A 19 -0.653 -0.188 8.241 1.00 0.00 C ATOM 312 CG2 VAL A 19 0.536 1.231 6.561 1.00 0.00 C ATOM 0 H VAL A 19 0.993 -0.301 4.573 1.00 0.00 H new ATOM 0 HA VAL A 19 1.602 -1.244 7.040 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.075 -0.111 6.152 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.288 0.664 8.483 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.216 -1.111 8.379 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.216 -0.192 8.899 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.116 2.061 6.833 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.436 1.260 7.174 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.810 1.315 5.509 1.00 0.00 H new ATOM 322 N ILE A 20 -1.127 -2.794 5.919 1.00 0.00 N ATOM 323 CA ILE A 20 -1.931 -4.009 6.052 1.00 0.00 C ATOM 324 C ILE A 20 -1.044 -5.255 6.081 1.00 0.00 C ATOM 325 O ILE A 20 -1.207 -6.117 6.947 1.00 0.00 O ATOM 326 CB ILE A 20 -2.995 -4.101 4.928 1.00 0.00 C ATOM 327 CG1 ILE A 20 -3.822 -5.391 5.025 1.00 0.00 C ATOM 328 CG2 ILE A 20 -2.341 -3.993 3.565 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.039 -6.657 4.753 1.00 0.00 C ATOM 0 H ILE A 20 -1.470 -2.137 5.218 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.460 -3.957 7.004 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.679 -3.263 5.059 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.258 -5.455 6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.650 -5.331 4.319 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.104 -4.060 2.789 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.824 -3.037 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.624 -4.805 3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.699 -7.520 4.843 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.626 -6.620 3.745 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.227 -6.745 5.475 1.00 0.00 H new ATOM 341 N LEU A 21 -0.093 -5.344 5.153 1.00 0.00 N ATOM 342 CA LEU A 21 0.815 -6.493 5.115 1.00 0.00 C ATOM 343 C LEU A 21 1.491 -6.759 6.464 1.00 0.00 C ATOM 344 O LEU A 21 1.568 -7.903 6.899 1.00 0.00 O ATOM 345 CB LEU A 21 1.881 -6.324 4.024 1.00 0.00 C ATOM 346 CG LEU A 21 1.501 -6.840 2.629 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.200 -6.234 2.140 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.624 -6.558 1.641 1.00 0.00 C ATOM 0 H LEU A 21 0.069 -4.647 4.427 1.00 0.00 H new ATOM 0 HA LEU A 21 0.195 -7.359 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.126 -5.265 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.787 -6.838 4.346 1.00 0.00 H new ATOM 0 HG LEU A 21 1.352 -7.917 2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.034 -6.625 1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.603 -6.491 2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.300 -5.150 2.088 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.343 -6.929 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.801 -5.484 1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.534 -7.060 1.971 1.00 0.00 H new ATOM 360 N MET A 22 2.006 -5.724 7.120 1.00 0.00 N ATOM 361 CA MET A 22 2.693 -5.929 8.396 1.00 0.00 C ATOM 362 C MET A 22 1.784 -6.385 9.541 1.00 0.00 C ATOM 363 O MET A 22 2.029 -7.443 10.121 1.00 0.00 O ATOM 364 CB MET A 22 3.502 -4.700 8.830 1.00 0.00 C ATOM 365 CG MET A 22 4.790 -4.500 8.040 1.00 0.00 C ATOM 366 SD MET A 22 4.517 -4.027 6.326 1.00 0.00 S ATOM 367 CE MET A 22 3.813 -2.402 6.563 1.00 0.00 C ATOM 0 H MET A 22 1.965 -4.756 6.801 1.00 0.00 H new ATOM 0 HA MET A 22 3.378 -6.752 8.193 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.880 -3.811 8.724 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.747 -4.793 9.888 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.391 -3.733 8.529 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.369 -5.423 8.066 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.796 -1.871 5.612 1.00 0.00 H new ATOM 0 HE2 MET A 22 2.796 -2.498 6.943 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.417 -1.845 7.279 1.00 0.00 H new ATOM 377 N TRP A 23 0.754 -5.611 9.898 1.00 0.00 N ATOM 378 CA TRP A 23 -0.092 -6.019 11.017 1.00 0.00 C ATOM 379 C TRP A 23 -0.907 -7.255 10.713 1.00 0.00 C ATOM 380 O TRP A 23 -1.573 -7.790 11.599 1.00 0.00 O ATOM 381 CB TRP A 23 -1.006 -4.928 11.568 1.00 0.00 C ATOM 382 CG TRP A 23 -1.729 -4.179 10.533 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.146 -3.387 9.639 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.131 -4.158 10.273 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.093 -2.815 8.820 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.329 -3.283 9.190 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.233 -4.783 10.849 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -4.593 -3.017 8.672 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.490 -4.522 10.335 1.00 0.00 C ATOM 390 CH2 TRP A 23 -5.661 -3.645 9.255 1.00 0.00 C ATOM 0 H TRP A 23 0.495 -4.733 9.448 1.00 0.00 H new ATOM 0 HA TRP A 23 0.631 -6.247 11.800 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.729 -5.381 12.246 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.410 -4.231 12.157 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.082 -3.217 9.566 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.907 -2.155 8.065 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.109 -5.459 11.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.727 -2.340 7.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.353 -5.001 10.772 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.655 -3.461 8.875 1.00 0.00 H new ATOM 401 N LEU A 24 -0.874 -7.713 9.470 1.00 0.00 N ATOM 402 CA LEU A 24 -1.634 -8.891 9.114 1.00 0.00 C ATOM 403 C LEU A 24 -0.756 -10.012 8.562 1.00 0.00 C ATOM 404 O LEU A 24 -0.738 -11.115 9.106 1.00 0.00 O ATOM 405 CB LEU A 24 -2.742 -8.546 8.121 1.00 0.00 C ATOM 406 CG LEU A 24 -3.775 -7.541 8.632 1.00 0.00 C ATOM 407 CD1 LEU A 24 -4.845 -7.293 7.581 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.402 -8.035 9.927 1.00 0.00 C ATOM 0 H LEU A 24 -0.340 -7.294 8.709 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.085 -9.260 10.035 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.286 -8.147 7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.258 -9.464 7.841 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.267 -6.597 8.833 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.571 -6.575 7.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.382 -6.895 6.678 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.350 -8.230 7.348 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.135 -7.308 10.277 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.895 -8.991 9.751 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.626 -8.160 10.682 1.00 0.00 H new ATOM 420 N LEU A 25 -0.045 -9.740 7.475 1.00 0.00 N ATOM 421 CA LEU A 25 0.806 -10.754 6.863 1.00 0.00 C ATOM 422 C LEU A 25 1.929 -11.164 7.807 1.00 0.00 C ATOM 423 O LEU A 25 2.465 -12.267 7.706 1.00 0.00 O ATOM 424 CB LEU A 25 1.359 -10.250 5.517 1.00 0.00 C ATOM 425 CG LEU A 25 2.180 -11.254 4.695 1.00 0.00 C ATOM 426 CD1 LEU A 25 3.498 -11.591 5.377 1.00 0.00 C ATOM 427 CD2 LEU A 25 1.370 -12.519 4.447 1.00 0.00 C ATOM 0 H LEU A 25 -0.039 -8.836 7.003 1.00 0.00 H new ATOM 0 HA LEU A 25 0.203 -11.641 6.668 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.520 -9.915 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.982 -9.376 5.710 1.00 0.00 H new ATOM 0 HG LEU A 25 2.414 -10.789 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.052 -12.304 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.088 -10.682 5.498 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.300 -12.028 6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.964 -13.223 3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.104 -12.973 5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.462 -12.268 3.899 1.00 0.00 H new ATOM 439 N VAL A 26 2.278 -10.282 8.731 1.00 0.00 N ATOM 440 CA VAL A 26 3.334 -10.574 9.682 1.00 0.00 C ATOM 441 C VAL A 26 2.769 -11.052 11.014 1.00 0.00 C ATOM 442 O VAL A 26 3.381 -11.856 11.716 1.00 0.00 O ATOM 443 CB VAL A 26 4.238 -9.347 9.911 1.00 0.00 C ATOM 444 CG1 VAL A 26 5.401 -9.691 10.830 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.736 -8.798 8.583 1.00 0.00 C ATOM 0 H VAL A 26 1.847 -9.364 8.841 1.00 0.00 H new ATOM 0 HA VAL A 26 3.934 -11.376 9.252 1.00 0.00 H new ATOM 0 HB VAL A 26 3.647 -8.573 10.400 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.023 -8.808 10.975 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.017 -10.027 11.793 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.997 -10.485 10.381 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.373 -7.932 8.763 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.307 -9.567 8.063 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.885 -8.501 7.970 1.00 0.00 H new ATOM 455 N ARG A 27 1.594 -10.549 11.352 1.00 0.00 N ATOM 456 CA ARG A 27 0.924 -10.914 12.594 1.00 0.00 C ATOM 457 C ARG A 27 -0.007 -12.113 12.409 1.00 0.00 C ATOM 458 O ARG A 27 -1.040 -12.202 13.074 1.00 0.00 O ATOM 459 CB ARG A 27 0.121 -9.727 13.144 1.00 0.00 C ATOM 460 CG ARG A 27 0.883 -8.765 14.050 1.00 0.00 C ATOM 461 CD ARG A 27 2.097 -8.159 13.374 1.00 0.00 C ATOM 462 NE ARG A 27 3.114 -9.159 13.107 1.00 0.00 N ATOM 463 CZ ARG A 27 3.742 -9.852 14.057 1.00 0.00 C ATOM 464 NH1 ARG A 27 3.526 -9.579 15.339 1.00 0.00 N ATOM 465 NH2 ARG A 27 4.604 -10.804 13.730 1.00 0.00 N ATOM 0 H ARG A 27 1.078 -9.881 10.780 1.00 0.00 H new ATOM 0 HA ARG A 27 1.702 -11.191 13.305 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.277 -9.162 12.301 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.733 -10.117 13.698 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.214 -7.966 14.369 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.199 -9.294 14.949 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.796 -7.687 12.439 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.514 -7.375 14.007 1.00 0.00 H new ATOM 0 HE ARG A 27 3.363 -9.343 12.135 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.877 -8.836 15.600 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.009 -10.112 16.062 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.789 -11.009 12.748 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.082 -11.332 14.460 1.00 0.00 H new ATOM 479 N SER A 28 0.346 -13.038 11.515 1.00 0.00 N ATOM 480 CA SER A 28 -0.499 -14.210 11.290 1.00 0.00 C ATOM 481 C SER A 28 0.099 -15.192 10.293 1.00 0.00 C ATOM 482 O SER A 28 0.497 -16.299 10.653 1.00 0.00 O ATOM 483 CB SER A 28 -1.884 -13.774 10.809 1.00 0.00 C ATOM 484 OG SER A 28 -2.721 -14.893 10.579 1.00 0.00 O ATOM 0 H SER A 28 1.192 -13.001 10.947 1.00 0.00 H new ATOM 0 HA SER A 28 -0.576 -14.727 12.246 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.341 -13.121 11.552 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.787 -13.194 9.891 1.00 0.00 H new ATOM 0 HG SER A 28 -3.578 -14.760 11.035 1.00 0.00 H new ATOM 490 N TYR A 29 0.104 -14.786 9.037 1.00 0.00 N ATOM 491 CA TYR A 29 0.590 -15.614 7.933 1.00 0.00 C ATOM 492 C TYR A 29 -0.472 -16.618 7.522 1.00 0.00 C ATOM 493 O TYR A 29 -0.665 -17.637 8.185 1.00 0.00 O ATOM 494 CB TYR A 29 1.883 -16.370 8.260 1.00 0.00 C ATOM 495 CG TYR A 29 3.112 -15.500 8.413 1.00 0.00 C ATOM 496 CD1 TYR A 29 3.201 -14.531 9.405 1.00 0.00 C ATOM 497 CD2 TYR A 29 4.193 -15.657 7.554 1.00 0.00 C ATOM 498 CE1 TYR A 29 4.333 -13.747 9.533 1.00 0.00 C ATOM 499 CE2 TYR A 29 5.325 -14.876 7.676 1.00 0.00 C ATOM 500 CZ TYR A 29 5.390 -13.924 8.667 1.00 0.00 C ATOM 501 OH TYR A 29 6.517 -13.144 8.795 1.00 0.00 O ATOM 0 H TYR A 29 -0.230 -13.867 8.745 1.00 0.00 H new ATOM 0 HA TYR A 29 0.810 -14.925 7.117 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.735 -16.929 9.184 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.069 -17.100 7.472 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.375 -14.388 10.086 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.147 -16.404 6.776 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.388 -12.998 10.309 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.154 -15.012 6.998 1.00 0.00 H new ATOM 0 HH TYR A 29 7.169 -13.396 8.108 1.00 0.00 H new ATOM 511 N GLN A 30 -1.147 -16.318 6.421 1.00 0.00 N ATOM 512 CA GLN A 30 -2.197 -17.182 5.881 1.00 0.00 C ATOM 513 C GLN A 30 -3.530 -16.944 6.593 1.00 0.00 C ATOM 514 O GLN A 30 -4.534 -17.577 6.268 1.00 0.00 O ATOM 515 CB GLN A 30 -1.808 -18.665 6.004 1.00 0.00 C ATOM 516 CG GLN A 30 -0.422 -18.992 5.453 1.00 0.00 C ATOM 517 CD GLN A 30 -0.264 -18.742 3.960 1.00 0.00 C ATOM 518 OE1 GLN A 30 -1.353 -18.412 3.273 1.00 0.00 O flip ATOM 519 NE2 GLN A 30 0.833 -18.880 3.419 1.00 0.00 N flip ATOM 0 H GLN A 30 -0.985 -15.472 5.875 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.311 -16.931 4.827 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.848 -18.954 7.054 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.548 -19.269 5.479 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.318 -18.398 5.989 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.200 -20.039 5.659 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.648 -19.134 3.977 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.927 -18.740 2.413 1.00 0.00 H new ATOM 528 N TYR A 31 -3.536 -16.033 7.565 1.00 0.00 N ATOM 529 CA TYR A 31 -4.750 -15.724 8.313 1.00 0.00 C ATOM 530 C TYR A 31 -5.299 -16.972 8.999 1.00 0.00 C ATOM 531 O TYR A 31 -4.925 -17.218 10.165 1.00 0.00 O ATOM 532 CB TYR A 31 -5.813 -15.128 7.385 1.00 0.00 C ATOM 533 CG TYR A 31 -5.404 -13.825 6.722 1.00 0.00 C ATOM 534 CD1 TYR A 31 -4.167 -13.238 6.972 1.00 0.00 C ATOM 535 CD2 TYR A 31 -6.266 -13.181 5.842 1.00 0.00 C ATOM 536 CE1 TYR A 31 -3.804 -12.050 6.365 1.00 0.00 C ATOM 537 CE2 TYR A 31 -5.910 -11.993 5.232 1.00 0.00 C ATOM 538 CZ TYR A 31 -4.679 -11.433 5.496 1.00 0.00 C ATOM 539 OH TYR A 31 -4.321 -10.250 4.891 1.00 0.00 O ATOM 540 OXT TYR A 31 -6.099 -17.691 8.364 1.00 0.00 O ATOM 0 H TYR A 31 -2.716 -15.498 7.851 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.496 -14.991 9.079 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -6.052 -15.857 6.610 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -6.725 -14.960 7.957 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.479 -13.719 7.652 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -7.231 -13.617 5.631 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.840 -11.608 6.570 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.593 -11.506 4.552 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.048 -9.948 4.308 1.00 0.00 H new TER 550 TYR A 31