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 Single : A 1 MET CE :methyl -111:sc= -0.912 (180deg=-1.8) USER MOD Single : A 1 MET N :NH3+ -163:sc= -0.0386 (180deg=-0.444) USER MOD Single : A 4 ASN : amide:sc= -4.07 K(o=-4.1,f=-0.88) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.64 K(o=-0.64,f=-3!) USER MOD Single : A 13 THR OG1 : rot -160:sc= -0.0204 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -17:sc= 0.722 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -4.28! C(o=-4.3!,f=-4.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.569 17.641 -11.756 1.00 0.00 N ATOM 2 CA MET A 1 1.209 17.157 -11.402 1.00 0.00 C ATOM 3 C MET A 1 0.131 17.958 -12.126 1.00 0.00 C ATOM 4 O MET A 1 -0.544 18.795 -11.526 1.00 0.00 O ATOM 5 CB MET A 1 1.030 17.276 -9.887 1.00 0.00 C ATOM 6 CG MET A 1 2.039 16.465 -9.090 1.00 0.00 C ATOM 7 SD MET A 1 1.799 16.614 -7.309 1.00 0.00 S ATOM 8 CE MET A 1 0.131 15.982 -7.138 1.00 0.00 C ATOM 0 H1 MET A 1 3.273 16.922 -11.493 1.00 0.00 H new ATOM 0 H2 MET A 1 2.619 17.817 -12.780 1.00 0.00 H new ATOM 0 H3 MET A 1 2.768 18.524 -11.243 1.00 0.00 H new ATOM 0 HA MET A 1 1.107 16.117 -11.713 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.112 18.325 -9.601 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.024 16.951 -9.622 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.963 15.416 -9.376 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.046 16.793 -9.346 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.540 16.795 -6.861 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.194 15.551 -8.085 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.110 15.215 -6.364 1.00 0.00 H new ATOM 20 N GLY A 2 -0.024 17.697 -13.421 1.00 0.00 N ATOM 21 CA GLY A 2 -1.021 18.402 -14.206 1.00 0.00 C ATOM 22 C GLY A 2 -1.575 17.556 -15.336 1.00 0.00 C ATOM 23 O GLY A 2 -0.850 17.200 -16.265 1.00 0.00 O ATOM 0 H GLY A 2 0.523 17.010 -13.940 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.838 18.713 -13.555 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.579 19.309 -14.618 1.00 0.00 H new ATOM 27 N ILE A 3 -2.862 17.233 -15.256 1.00 0.00 N ATOM 28 CA ILE A 3 -3.512 16.423 -16.280 1.00 0.00 C ATOM 29 C ILE A 3 -2.854 15.050 -16.382 1.00 0.00 C ATOM 30 O ILE A 3 -2.295 14.690 -17.419 1.00 0.00 O ATOM 31 CB ILE A 3 -3.468 17.119 -17.657 1.00 0.00 C ATOM 32 CG1 ILE A 3 -4.158 18.482 -17.583 1.00 0.00 C ATOM 33 CG2 ILE A 3 -4.125 16.249 -18.721 1.00 0.00 C ATOM 34 CD1 ILE A 3 -5.612 18.402 -17.171 1.00 0.00 C ATOM 0 H ILE A 3 -3.475 17.520 -14.493 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.554 16.300 -15.984 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.425 17.269 -17.934 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.622 19.113 -16.874 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.091 18.968 -18.557 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.083 16.758 -19.684 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.597 15.298 -18.790 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.165 16.068 -18.451 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.037 19.405 -17.140 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.162 17.797 -17.892 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.686 17.946 -16.184 1.00 0.00 H new ATOM 46 N ASN A 4 -2.925 14.286 -15.298 1.00 0.00 N ATOM 47 CA ASN A 4 -2.337 12.954 -15.264 1.00 0.00 C ATOM 48 C ASN A 4 -2.669 12.233 -13.960 1.00 0.00 C ATOM 49 O ASN A 4 -1.791 11.990 -13.132 1.00 0.00 O ATOM 50 CB ASN A 4 -0.818 13.034 -15.454 1.00 0.00 C ATOM 51 CG ASN A 4 -0.088 13.844 -14.383 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.137 13.963 -14.428 1.00 0.00 O ATOM 53 ND2 ASN A 4 -0.814 14.412 -13.419 1.00 0.00 N ATOM 0 H ASN A 4 -3.384 14.567 -14.432 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.766 12.380 -16.085 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.412 12.022 -15.466 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.609 13.473 -16.429 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.356 14.963 -12.693 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.827 14.296 -13.408 1.00 0.00 H new ATOM 60 N THR A 5 -3.942 11.891 -13.785 1.00 0.00 N ATOM 61 CA THR A 5 -4.391 11.194 -12.583 1.00 0.00 C ATOM 62 C THR A 5 -3.540 9.946 -12.349 1.00 0.00 C ATOM 63 O THR A 5 -2.706 9.593 -13.182 1.00 0.00 O ATOM 64 CB THR A 5 -5.868 10.811 -12.724 1.00 0.00 C ATOM 65 OG1 THR A 5 -6.654 11.954 -13.008 1.00 0.00 O ATOM 66 CG2 THR A 5 -6.453 10.165 -11.487 1.00 0.00 C ATOM 0 H THR A 5 -4.681 12.085 -14.460 1.00 0.00 H new ATOM 0 HA THR A 5 -4.279 11.857 -11.725 1.00 0.00 H new ATOM 0 HB THR A 5 -5.893 10.087 -13.538 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.594 11.691 -13.097 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.501 9.923 -11.664 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.903 9.252 -11.259 1.00 0.00 H new ATOM 0 HG23 THR A 5 -6.377 10.854 -10.646 1.00 0.00 H new ATOM 74 N ARG A 6 -3.756 9.278 -11.221 1.00 0.00 N ATOM 75 CA ARG A 6 -3.013 8.071 -10.894 1.00 0.00 C ATOM 76 C ARG A 6 -1.508 8.289 -11.070 1.00 0.00 C ATOM 77 O ARG A 6 -0.854 7.589 -11.842 1.00 0.00 O ATOM 78 CB ARG A 6 -3.501 6.929 -11.781 1.00 0.00 C ATOM 79 CG ARG A 6 -2.883 5.586 -11.455 1.00 0.00 C ATOM 80 CD ARG A 6 -3.457 4.467 -12.312 1.00 0.00 C ATOM 81 NE ARG A 6 -3.181 4.638 -13.741 1.00 0.00 N ATOM 82 CZ ARG A 6 -3.791 5.526 -14.525 1.00 0.00 C ATOM 83 NH1 ARG A 6 -4.868 6.173 -14.099 1.00 0.00 N ATOM 84 NH2 ARG A 6 -3.363 5.717 -15.765 1.00 0.00 N ATOM 0 H ARG A 6 -4.441 9.554 -10.518 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.186 7.817 -9.848 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.584 6.850 -11.690 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.285 7.173 -12.821 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.804 5.638 -11.603 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.049 5.357 -10.402 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.044 3.515 -11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.535 4.417 -12.160 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.474 4.037 -14.164 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.235 5.992 -13.165 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.329 6.851 -14.706 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.568 5.185 -16.118 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.829 6.396 -16.366 1.00 0.00 H new ATOM 98 N GLU A 7 -0.969 9.270 -10.348 1.00 0.00 N ATOM 99 CA GLU A 7 0.456 9.585 -10.423 1.00 0.00 C ATOM 100 C GLU A 7 1.093 9.722 -9.038 1.00 0.00 C ATOM 101 O GLU A 7 2.256 10.109 -8.917 1.00 0.00 O ATOM 102 CB GLU A 7 0.683 10.850 -11.261 1.00 0.00 C ATOM 103 CG GLU A 7 -0.175 12.052 -10.868 1.00 0.00 C ATOM 104 CD GLU A 7 0.041 12.528 -9.444 1.00 0.00 C ATOM 105 OE1 GLU A 7 -0.291 11.778 -8.506 1.00 0.00 O ATOM 106 OE2 GLU A 7 0.544 13.658 -9.268 1.00 0.00 O ATOM 0 H GLU A 7 -1.497 9.860 -9.705 1.00 0.00 H new ATOM 0 HA GLU A 7 0.949 8.747 -10.915 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.733 11.133 -11.186 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.491 10.613 -12.307 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.037 12.875 -11.551 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.226 11.793 -10.998 1.00 0.00 H new ATOM 113 N LEU A 8 0.331 9.391 -8.000 1.00 0.00 N ATOM 114 CA LEU A 8 0.823 9.461 -6.625 1.00 0.00 C ATOM 115 C LEU A 8 0.363 8.235 -5.833 1.00 0.00 C ATOM 116 O LEU A 8 0.475 8.184 -4.605 1.00 0.00 O ATOM 117 CB LEU A 8 0.328 10.747 -5.951 1.00 0.00 C ATOM 118 CG LEU A 8 0.793 10.954 -4.508 1.00 0.00 C ATOM 119 CD1 LEU A 8 2.311 10.984 -4.435 1.00 0.00 C ATOM 120 CD2 LEU A 8 0.207 12.240 -3.943 1.00 0.00 C ATOM 0 H LEU A 8 -0.634 9.070 -8.084 1.00 0.00 H new ATOM 0 HA LEU A 8 1.913 9.473 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.657 11.599 -6.546 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.762 10.749 -5.967 1.00 0.00 H new ATOM 0 HG LEU A 8 0.438 10.117 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.623 11.132 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.712 10.040 -4.803 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.689 11.802 -5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.546 12.374 -2.916 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.536 13.086 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.881 12.183 -3.961 1.00 0.00 H new ATOM 132 N PHE A 9 -0.157 7.243 -6.551 1.00 0.00 N ATOM 133 CA PHE A 9 -0.640 6.020 -5.936 1.00 0.00 C ATOM 134 C PHE A 9 0.496 5.241 -5.297 1.00 0.00 C ATOM 135 O PHE A 9 0.301 4.517 -4.326 1.00 0.00 O ATOM 136 CB PHE A 9 -1.352 5.161 -6.986 1.00 0.00 C ATOM 137 CG PHE A 9 -0.452 4.696 -8.099 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.562 3.780 -7.860 1.00 0.00 C ATOM 139 CD2 PHE A 9 -0.613 5.188 -9.383 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.393 3.362 -8.882 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.215 4.773 -10.409 1.00 0.00 C ATOM 142 CZ PHE A 9 1.218 3.859 -10.158 1.00 0.00 C ATOM 0 H PHE A 9 -0.253 7.268 -7.566 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.345 6.285 -5.148 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.788 4.291 -6.496 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.176 5.733 -7.412 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.704 3.389 -6.863 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.395 5.905 -9.585 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.178 2.648 -8.683 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.077 5.164 -11.406 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.865 3.533 -10.959 1.00 0.00 H new ATOM 152 N LEU A 10 1.679 5.385 -5.861 1.00 0.00 N ATOM 153 CA LEU A 10 2.851 4.678 -5.357 1.00 0.00 C ATOM 154 C LEU A 10 3.047 4.920 -3.859 1.00 0.00 C ATOM 155 O LEU A 10 3.064 3.980 -3.071 1.00 0.00 O ATOM 156 CB LEU A 10 4.122 5.062 -6.137 1.00 0.00 C ATOM 157 CG LEU A 10 4.591 6.521 -6.029 1.00 0.00 C ATOM 158 CD1 LEU A 10 5.875 6.719 -6.817 1.00 0.00 C ATOM 159 CD2 LEU A 10 3.522 7.485 -6.523 1.00 0.00 C ATOM 0 H LEU A 10 1.859 5.983 -6.667 1.00 0.00 H new ATOM 0 HA LEU A 10 2.672 3.614 -5.509 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.934 4.419 -5.799 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.954 4.837 -7.190 1.00 0.00 H new ATOM 0 HG LEU A 10 4.778 6.735 -4.977 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.197 7.757 -6.733 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.651 6.065 -6.419 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.699 6.478 -7.865 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.886 8.509 -6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.294 7.271 -7.567 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.620 7.366 -5.923 1.00 0.00 H new ATOM 171 N ASN A 11 3.190 6.175 -3.465 1.00 0.00 N ATOM 172 CA ASN A 11 3.387 6.503 -2.061 1.00 0.00 C ATOM 173 C ASN A 11 2.144 6.185 -1.236 1.00 0.00 C ATOM 174 O ASN A 11 2.242 5.650 -0.134 1.00 0.00 O ATOM 175 CB ASN A 11 3.751 7.982 -1.909 1.00 0.00 C ATOM 176 CG ASN A 11 3.989 8.376 -0.464 1.00 0.00 C ATOM 177 OD1 ASN A 11 3.101 8.255 0.379 1.00 0.00 O ATOM 178 ND2 ASN A 11 5.194 8.852 -0.170 1.00 0.00 N ATOM 0 H ASN A 11 3.174 6.979 -4.092 1.00 0.00 H new ATOM 0 HA ASN A 11 4.207 5.890 -1.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.647 8.194 -2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.949 8.594 -2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.412 9.134 0.786 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.901 8.936 -0.900 1.00 0.00 H new ATOM 185 N PHE A 12 0.978 6.532 -1.763 1.00 0.00 N ATOM 186 CA PHE A 12 -0.274 6.302 -1.051 1.00 0.00 C ATOM 187 C PHE A 12 -0.635 4.813 -0.997 1.00 0.00 C ATOM 188 O PHE A 12 -0.744 4.225 0.081 1.00 0.00 O ATOM 189 CB PHE A 12 -1.400 7.088 -1.732 1.00 0.00 C ATOM 190 CG PHE A 12 -2.707 7.100 -0.981 1.00 0.00 C ATOM 191 CD1 PHE A 12 -2.825 6.512 0.271 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.819 7.723 -1.528 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.025 6.542 0.956 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.020 7.756 -0.846 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.123 7.165 0.397 1.00 0.00 C ATOM 0 H PHE A 12 0.871 6.972 -2.677 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.146 6.646 -0.025 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.070 8.117 -1.876 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.570 6.667 -2.723 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.969 6.025 0.715 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.745 8.188 -2.500 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.104 6.078 1.928 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.878 8.244 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.061 7.190 0.932 1.00 0.00 H new ATOM 205 N THR A 13 -0.846 4.222 -2.167 1.00 0.00 N ATOM 206 CA THR A 13 -1.233 2.814 -2.271 1.00 0.00 C ATOM 207 C THR A 13 -0.201 1.856 -1.669 1.00 0.00 C ATOM 208 O THR A 13 -0.539 0.720 -1.347 1.00 0.00 O ATOM 209 CB THR A 13 -1.481 2.441 -3.736 1.00 0.00 C ATOM 210 OG1 THR A 13 -2.490 3.262 -4.297 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.911 1.002 -3.925 1.00 0.00 C ATOM 0 H THR A 13 -0.756 4.697 -3.065 1.00 0.00 H new ATOM 0 HA THR A 13 -2.149 2.705 -1.690 1.00 0.00 H new ATOM 0 HB THR A 13 -0.523 2.587 -4.236 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.858 2.828 -5.095 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.069 0.806 -4.985 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.135 0.337 -3.545 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.839 0.825 -3.381 1.00 0.00 H new ATOM 219 N ILE A 14 1.043 2.299 -1.506 1.00 0.00 N ATOM 220 CA ILE A 14 2.077 1.438 -0.935 1.00 0.00 C ATOM 221 C ILE A 14 2.047 1.495 0.575 1.00 0.00 C ATOM 222 O ILE A 14 2.153 0.475 1.256 1.00 0.00 O ATOM 223 CB ILE A 14 3.481 1.773 -1.460 1.00 0.00 C ATOM 224 CG1 ILE A 14 3.581 1.432 -2.950 1.00 0.00 C ATOM 225 CG2 ILE A 14 4.552 1.029 -0.671 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.919 1.782 -3.564 1.00 0.00 C ATOM 0 H ILE A 14 1.358 3.236 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 14 1.852 0.421 -1.256 1.00 0.00 H new ATOM 0 HB ILE A 14 3.649 2.842 -1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 14 3.398 0.366 -3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.794 1.960 -3.489 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.536 1.284 -1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.495 1.315 0.379 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.392 -0.045 -0.764 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.916 1.512 -4.620 1.00 0.00 H new ATOM 0 HD12 ILE A 14 5.097 2.853 -3.463 1.00 0.00 H new ATOM 0 HD13 ILE A 14 5.709 1.233 -3.052 1.00 0.00 H new ATOM 238 N VAL A 15 1.861 2.688 1.086 1.00 0.00 N ATOM 239 CA VAL A 15 1.764 2.885 2.520 1.00 0.00 C ATOM 240 C VAL A 15 0.519 2.186 3.044 1.00 0.00 C ATOM 241 O VAL A 15 0.409 1.879 4.232 1.00 0.00 O ATOM 242 CB VAL A 15 1.666 4.372 2.870 1.00 0.00 C ATOM 243 CG1 VAL A 15 1.517 4.567 4.374 1.00 0.00 C ATOM 244 CG2 VAL A 15 2.877 5.128 2.349 1.00 0.00 C ATOM 0 H VAL A 15 1.773 3.541 0.533 1.00 0.00 H new ATOM 0 HA VAL A 15 2.663 2.471 2.977 1.00 0.00 H new ATOM 0 HB VAL A 15 0.777 4.775 2.386 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.449 5.632 4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.612 4.066 4.718 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.383 4.143 4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.787 6.183 2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.782 4.720 2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.932 5.025 1.265 1.00 0.00 H new ATOM 254 N LEU A 16 -0.420 1.947 2.140 1.00 0.00 N ATOM 255 CA LEU A 16 -1.666 1.287 2.501 1.00 0.00 C ATOM 256 C LEU A 16 -1.558 -0.228 2.378 1.00 0.00 C ATOM 257 O LEU A 16 -2.137 -0.963 3.180 1.00 0.00 O ATOM 258 CB LEU A 16 -2.831 1.790 1.647 1.00 0.00 C ATOM 259 CG LEU A 16 -3.180 3.267 1.820 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.359 3.636 0.932 1.00 0.00 C ATOM 261 CD2 LEU A 16 -3.490 3.572 3.278 1.00 0.00 C ATOM 0 H LEU A 16 -0.343 2.199 1.155 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.860 1.536 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.595 1.610 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.714 1.196 1.881 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.321 3.867 1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.598 4.691 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.101 3.450 -0.111 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.224 3.031 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.737 4.628 3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.336 2.967 3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.620 3.339 3.891 1.00 0.00 H new ATOM 273 N ILE A 17 -0.798 -0.705 1.400 1.00 0.00 N ATOM 274 CA ILE A 17 -0.618 -2.117 1.238 1.00 0.00 C ATOM 275 C ILE A 17 0.471 -2.582 2.195 1.00 0.00 C ATOM 276 O ILE A 17 0.548 -3.758 2.549 1.00 0.00 O ATOM 277 CB ILE A 17 -0.322 -2.482 -0.247 1.00 0.00 C ATOM 278 CG1 ILE A 17 0.084 -3.944 -0.399 1.00 0.00 C ATOM 279 CG2 ILE A 17 0.763 -1.583 -0.826 1.00 0.00 C ATOM 280 CD1 ILE A 17 1.453 -4.209 0.161 1.00 0.00 C ATOM 0 H ILE A 17 -0.305 -0.128 0.718 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.539 -2.644 1.488 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.247 -2.325 -0.802 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.644 -4.577 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.064 -4.218 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.950 -1.860 -1.864 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.437 -0.544 -0.781 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.680 -1.701 -0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.701 -5.262 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.186 -3.596 -0.364 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.466 -3.961 1.222 1.00 0.00 H new ATOM 292 N THR A 18 1.286 -1.629 2.650 1.00 0.00 N ATOM 293 CA THR A 18 2.352 -1.933 3.600 1.00 0.00 C ATOM 294 C THR A 18 1.783 -1.989 5.015 1.00 0.00 C ATOM 295 O THR A 18 2.123 -2.874 5.801 1.00 0.00 O ATOM 296 CB THR A 18 3.469 -0.882 3.541 1.00 0.00 C ATOM 297 OG1 THR A 18 4.604 -1.320 4.265 1.00 0.00 O ATOM 298 CG2 THR A 18 3.068 0.446 4.132 1.00 0.00 C ATOM 0 H THR A 18 1.228 -0.648 2.377 1.00 0.00 H new ATOM 0 HA THR A 18 2.776 -2.900 3.331 1.00 0.00 H new ATOM 0 HB THR A 18 3.685 -0.754 2.480 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.307 -0.639 4.215 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.902 1.144 4.059 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.213 0.844 3.586 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.798 0.312 5.180 1.00 0.00 H new ATOM 306 N VAL A 19 0.913 -1.029 5.331 1.00 0.00 N ATOM 307 CA VAL A 19 0.296 -0.960 6.649 1.00 0.00 C ATOM 308 C VAL A 19 -0.511 -2.216 6.911 1.00 0.00 C ATOM 309 O VAL A 19 -0.410 -2.843 7.966 1.00 0.00 O ATOM 310 CB VAL A 19 -0.631 0.272 6.769 1.00 0.00 C ATOM 311 CG1 VAL A 19 -1.901 0.128 5.944 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.950 0.573 8.225 1.00 0.00 C ATOM 0 H VAL A 19 0.622 -0.291 4.690 1.00 0.00 H new ATOM 0 HA VAL A 19 1.094 -0.871 7.386 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.086 1.121 6.356 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.516 1.020 6.064 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.640 0.006 4.893 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.458 -0.745 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.603 1.444 8.282 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.450 -0.286 8.673 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.026 0.777 8.765 1.00 0.00 H new ATOM 322 N ILE A 20 -1.318 -2.560 5.927 1.00 0.00 N ATOM 323 CA ILE A 20 -2.177 -3.734 6.005 1.00 0.00 C ATOM 324 C ILE A 20 -1.361 -5.022 6.154 1.00 0.00 C ATOM 325 O ILE A 20 -1.494 -5.731 7.152 1.00 0.00 O ATOM 326 CB ILE A 20 -3.127 -3.807 4.778 1.00 0.00 C ATOM 327 CG1 ILE A 20 -4.028 -5.051 4.816 1.00 0.00 C ATOM 328 CG2 ILE A 20 -2.337 -3.768 3.480 1.00 0.00 C ATOM 329 CD1 ILE A 20 -3.302 -6.360 4.584 1.00 0.00 C ATOM 0 H ILE A 20 -1.400 -2.039 5.054 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.790 -3.636 6.901 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.774 -2.931 4.825 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.527 -5.093 5.784 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.807 -4.943 4.061 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.023 -3.820 2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.768 -2.840 3.428 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.653 -4.616 3.445 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -4.014 -7.184 4.628 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.826 -6.343 3.603 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.542 -6.496 5.354 1.00 0.00 H new ATOM 341 N LEU A 21 -0.515 -5.333 5.175 1.00 0.00 N ATOM 342 CA LEU A 21 0.292 -6.551 5.242 1.00 0.00 C ATOM 343 C LEU A 21 1.073 -6.619 6.548 1.00 0.00 C ATOM 344 O LEU A 21 1.481 -7.689 6.987 1.00 0.00 O ATOM 345 CB LEU A 21 1.253 -6.626 4.062 1.00 0.00 C ATOM 346 CG LEU A 21 2.320 -5.563 4.099 1.00 0.00 C ATOM 347 CD1 LEU A 21 3.383 -5.878 5.145 1.00 0.00 C ATOM 348 CD2 LEU A 21 2.941 -5.348 2.726 1.00 0.00 C ATOM 0 H LEU A 21 -0.370 -4.769 4.337 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.389 -7.401 5.199 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.727 -7.607 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.688 -6.533 3.135 1.00 0.00 H new ATOM 0 HG LEU A 21 1.839 -4.629 4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.137 -5.091 5.145 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.919 -5.936 6.129 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.854 -6.832 4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.706 -4.575 2.790 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.393 -6.278 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.169 -5.037 2.022 1.00 0.00 H new ATOM 360 N MET A 22 1.300 -5.473 7.160 1.00 0.00 N ATOM 361 CA MET A 22 2.049 -5.437 8.399 1.00 0.00 C ATOM 362 C MET A 22 1.262 -6.064 9.545 1.00 0.00 C ATOM 363 O MET A 22 1.668 -7.085 10.111 1.00 0.00 O ATOM 364 CB MET A 22 2.425 -3.997 8.756 1.00 0.00 C ATOM 365 CG MET A 22 3.231 -3.881 10.040 1.00 0.00 C ATOM 366 SD MET A 22 3.660 -2.176 10.441 1.00 0.00 S ATOM 367 CE MET A 22 4.570 -2.407 11.966 1.00 0.00 C ATOM 0 H MET A 22 0.980 -4.565 6.824 1.00 0.00 H new ATOM 0 HA MET A 22 2.958 -6.020 8.250 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.999 -3.566 7.936 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.515 -3.406 8.853 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.660 -4.311 10.863 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.144 -4.468 9.945 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.904 -1.439 12.341 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.925 -2.880 12.706 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.436 -3.042 11.780 1.00 0.00 H new ATOM 377 N TRP A 23 0.143 -5.428 9.879 1.00 0.00 N ATOM 378 CA TRP A 23 -0.713 -5.857 10.967 1.00 0.00 C ATOM 379 C TRP A 23 -1.170 -7.285 10.812 1.00 0.00 C ATOM 380 O TRP A 23 -1.536 -7.925 11.799 1.00 0.00 O ATOM 381 CB TRP A 23 -1.919 -4.924 11.094 1.00 0.00 C ATOM 382 CG TRP A 23 -2.813 -5.256 12.251 1.00 0.00 C ATOM 383 CD1 TRP A 23 -2.465 -5.292 13.571 1.00 0.00 C ATOM 384 CD2 TRP A 23 -4.203 -5.591 12.193 1.00 0.00 C ATOM 385 NE1 TRP A 23 -3.554 -5.634 14.336 1.00 0.00 N ATOM 386 CE2 TRP A 23 -4.633 -5.821 13.513 1.00 0.00 C ATOM 387 CE3 TRP A 23 -5.125 -5.718 11.152 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.946 -6.173 13.818 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -6.428 -6.066 11.455 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.828 -6.290 12.778 1.00 0.00 C ATOM 0 H TRP A 23 -0.193 -4.595 9.395 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.120 -5.808 11.880 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.565 -3.899 11.201 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.500 -4.966 10.173 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.478 -5.082 13.957 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.558 -5.733 15.351 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.825 -5.547 10.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.256 -6.347 14.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.150 -6.167 10.658 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.853 -6.561 12.982 1.00 0.00 H new ATOM 401 N LEU A 24 -1.151 -7.804 9.594 1.00 0.00 N ATOM 402 CA LEU A 24 -1.577 -9.180 9.414 1.00 0.00 C ATOM 403 C LEU A 24 -0.676 -10.031 8.516 1.00 0.00 C ATOM 404 O LEU A 24 -0.567 -11.235 8.753 1.00 0.00 O ATOM 405 CB LEU A 24 -3.055 -9.303 8.996 1.00 0.00 C ATOM 406 CG LEU A 24 -3.518 -8.494 7.783 1.00 0.00 C ATOM 407 CD1 LEU A 24 -3.564 -7.007 8.103 1.00 0.00 C ATOM 408 CD2 LEU A 24 -2.620 -8.765 6.590 1.00 0.00 C ATOM 0 H LEU A 24 -0.858 -7.316 8.748 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.472 -9.604 10.412 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.261 -10.355 8.797 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.670 -9.013 9.848 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.530 -8.810 7.529 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.896 -6.456 7.223 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.259 -6.833 8.924 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.570 -6.666 8.391 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.964 -8.181 5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.596 -8.483 6.834 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.655 -9.826 6.342 1.00 0.00 H new ATOM 420 N LEU A 25 -0.018 -9.463 7.505 1.00 0.00 N ATOM 421 CA LEU A 25 0.847 -10.298 6.671 1.00 0.00 C ATOM 422 C LEU A 25 2.202 -10.533 7.335 1.00 0.00 C ATOM 423 O LEU A 25 2.953 -11.414 6.915 1.00 0.00 O ATOM 424 CB LEU A 25 1.022 -9.738 5.256 1.00 0.00 C ATOM 425 CG LEU A 25 -0.253 -9.700 4.405 1.00 0.00 C ATOM 426 CD1 LEU A 25 0.039 -9.138 3.022 1.00 0.00 C ATOM 427 CD2 LEU A 25 -0.861 -11.091 4.295 1.00 0.00 C ATOM 0 H LEU A 25 -0.061 -8.476 7.251 1.00 0.00 H new ATOM 0 HA LEU A 25 0.343 -11.259 6.571 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.420 -8.726 5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.769 -10.337 4.735 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.972 -9.044 4.896 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.879 -9.120 2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.429 -8.125 3.116 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.777 -9.766 2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.765 -11.046 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.144 -11.766 3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.110 -11.459 5.290 1.00 0.00 H new ATOM 439 N VAL A 26 2.509 -9.774 8.389 1.00 0.00 N ATOM 440 CA VAL A 26 3.766 -9.961 9.098 1.00 0.00 C ATOM 441 C VAL A 26 3.614 -11.005 10.192 1.00 0.00 C ATOM 442 O VAL A 26 4.557 -11.724 10.521 1.00 0.00 O ATOM 443 CB VAL A 26 4.293 -8.652 9.711 1.00 0.00 C ATOM 444 CG1 VAL A 26 5.557 -8.904 10.522 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.564 -7.631 8.621 1.00 0.00 C ATOM 0 H VAL A 26 1.912 -9.036 8.762 1.00 0.00 H new ATOM 0 HA VAL A 26 4.492 -10.303 8.360 1.00 0.00 H new ATOM 0 HB VAL A 26 3.529 -8.258 10.381 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.911 -7.964 10.946 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.339 -9.605 11.327 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.327 -9.323 9.875 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.936 -6.710 9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.309 -8.025 7.930 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.641 -7.423 8.079 1.00 0.00 H new ATOM 455 N ARG A 27 2.414 -11.078 10.742 1.00 0.00 N ATOM 456 CA ARG A 27 2.103 -12.035 11.804 1.00 0.00 C ATOM 457 C ARG A 27 2.669 -13.417 11.482 1.00 0.00 C ATOM 458 O ARG A 27 3.647 -13.853 12.089 1.00 0.00 O ATOM 459 CB ARG A 27 0.588 -12.122 12.011 1.00 0.00 C ATOM 460 CG ARG A 27 0.170 -13.136 13.065 1.00 0.00 C ATOM 461 CD ARG A 27 0.783 -12.824 14.421 1.00 0.00 C ATOM 462 NE ARG A 27 0.382 -11.510 14.917 1.00 0.00 N ATOM 463 CZ ARG A 27 0.785 -11.004 16.081 1.00 0.00 C ATOM 464 NH1 ARG A 27 1.593 -11.701 16.870 1.00 0.00 N ATOM 465 NH2 ARG A 27 0.378 -9.800 16.458 1.00 0.00 N ATOM 0 H ARG A 27 1.630 -10.484 10.472 1.00 0.00 H new ATOM 0 HA ARG A 27 2.569 -11.682 12.724 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.213 -11.139 12.296 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.115 -12.381 11.063 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.917 -13.145 13.150 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.473 -14.134 12.750 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.484 -13.588 15.138 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.870 -12.866 14.345 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.242 -10.948 14.339 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.908 -12.629 16.586 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.899 -11.309 17.761 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.244 -9.260 15.856 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.687 -9.413 17.350 1.00 0.00 H new ATOM 479 N SER A 28 2.051 -14.099 10.521 1.00 0.00 N ATOM 480 CA SER A 28 2.497 -15.428 10.117 1.00 0.00 C ATOM 481 C SER A 28 1.845 -15.849 8.803 1.00 0.00 C ATOM 482 O SER A 28 1.576 -17.029 8.584 1.00 0.00 O ATOM 483 CB SER A 28 2.175 -16.453 11.206 1.00 0.00 C ATOM 484 OG SER A 28 2.831 -16.135 12.421 1.00 0.00 O ATOM 0 H SER A 28 1.240 -13.753 10.008 1.00 0.00 H new ATOM 0 HA SER A 28 3.576 -15.388 9.971 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.098 -16.487 11.370 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.479 -17.446 10.875 1.00 0.00 H new ATOM 0 HG SER A 28 3.550 -15.492 12.246 1.00 0.00 H new ATOM 490 N TYR A 29 1.597 -14.876 7.931 1.00 0.00 N ATOM 491 CA TYR A 29 0.979 -15.142 6.636 1.00 0.00 C ATOM 492 C TYR A 29 1.363 -14.070 5.622 1.00 0.00 C ATOM 493 O TYR A 29 0.600 -13.137 5.375 1.00 0.00 O ATOM 494 CB TYR A 29 -0.546 -15.196 6.769 1.00 0.00 C ATOM 495 CG TYR A 29 -1.048 -16.290 7.685 1.00 0.00 C ATOM 496 CD1 TYR A 29 -0.791 -17.627 7.411 1.00 0.00 C ATOM 497 CD2 TYR A 29 -1.785 -15.983 8.822 1.00 0.00 C ATOM 498 CE1 TYR A 29 -1.255 -18.628 8.244 1.00 0.00 C ATOM 499 CE2 TYR A 29 -2.250 -16.978 9.661 1.00 0.00 C ATOM 500 CZ TYR A 29 -1.983 -18.298 9.367 1.00 0.00 C ATOM 501 OH TYR A 29 -2.446 -19.292 10.198 1.00 0.00 O ATOM 0 H TYR A 29 1.815 -13.894 8.098 1.00 0.00 H new ATOM 0 HA TYR A 29 1.343 -16.108 6.285 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.902 -14.235 7.140 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.981 -15.337 5.780 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.219 -17.889 6.533 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.998 -14.950 9.054 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.048 -19.663 8.016 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.820 -16.723 10.542 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.939 -18.891 10.944 1.00 0.00 H new ATOM 511 N GLN A 30 2.548 -14.207 5.035 1.00 0.00 N ATOM 512 CA GLN A 30 3.025 -13.244 4.046 1.00 0.00 C ATOM 513 C GLN A 30 2.013 -13.074 2.916 1.00 0.00 C ATOM 514 O GLN A 30 1.074 -13.860 2.789 1.00 0.00 O ATOM 515 CB GLN A 30 4.386 -13.679 3.487 1.00 0.00 C ATOM 516 CG GLN A 30 4.385 -15.055 2.832 1.00 0.00 C ATOM 517 CD GLN A 30 3.485 -15.134 1.613 1.00 0.00 C ATOM 518 OE1 GLN A 30 3.679 -14.412 0.635 1.00 0.00 O ATOM 519 NE2 GLN A 30 2.491 -16.013 1.667 1.00 0.00 N ATOM 0 H GLN A 30 3.194 -14.973 5.226 1.00 0.00 H new ATOM 0 HA GLN A 30 3.144 -12.280 4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.718 -12.942 2.756 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.116 -13.676 4.297 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.403 -15.313 2.542 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.064 -15.798 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.367 -16.592 2.498 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.852 -16.109 0.878 1.00 0.00 H new ATOM 528 N TYR A 31 2.207 -12.044 2.098 1.00 0.00 N ATOM 529 CA TYR A 31 1.306 -11.778 0.982 1.00 0.00 C ATOM 530 C TYR A 31 1.366 -12.915 -0.034 1.00 0.00 C ATOM 531 O TYR A 31 0.465 -13.780 -0.008 1.00 0.00 O ATOM 532 CB TYR A 31 1.672 -10.451 0.308 1.00 0.00 C ATOM 533 CG TYR A 31 0.736 -10.032 -0.812 1.00 0.00 C ATOM 534 CD1 TYR A 31 -0.393 -10.779 -1.139 1.00 0.00 C ATOM 535 CD2 TYR A 31 0.983 -8.873 -1.539 1.00 0.00 C ATOM 536 CE1 TYR A 31 -1.241 -10.384 -2.157 1.00 0.00 C ATOM 537 CE2 TYR A 31 0.138 -8.472 -2.556 1.00 0.00 C ATOM 538 CZ TYR A 31 -0.971 -9.231 -2.861 1.00 0.00 C ATOM 539 OH TYR A 31 -1.814 -8.834 -3.873 1.00 0.00 O ATOM 540 OXT TYR A 31 2.313 -12.931 -0.849 1.00 0.00 O ATOM 0 H TYR A 31 2.978 -11.382 2.187 1.00 0.00 H new ATOM 0 HA TYR A 31 0.289 -11.708 1.369 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.687 -9.666 1.064 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.683 -10.528 -0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.610 -11.682 -0.588 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.851 -8.275 -1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.111 -10.976 -2.399 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.346 -7.568 -3.109 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.482 -8.001 -4.267 1.00 0.00 H new TER 550 TYR A 31