USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 180:sc= 0.0587 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0591 X(o=0.12,f=-0.016) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00492 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.06 K(o=-0.06,f=-1.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0363 F(o=-1.4!,f=-0.036) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.392 K(o=-0.39,f=-3.6!) USER MOD Single : B 4 GLN : amide:sc= -0.161 X(o=-0.16,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.425 K(o=0.42,f=-2.4!) USER MOD Single : B 9 SER OG : rot -28:sc= 0.229 USER MOD Single : B 10 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.870 0.269 -4.252 1.00 25.00 N ATOM 10 CA ILE A 2 1.106 0.723 -5.445 1.00 25.00 C ATOM 11 C ILE A 2 0.211 -0.397 -6.019 1.00 25.00 C ATOM 12 O ILE A 2 -0.717 -0.121 -6.760 1.00 25.00 O ATOM 13 CB ILE A 2 2.075 1.321 -6.523 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.368 2.433 -7.316 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.633 0.191 -7.468 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.193 3.726 -6.512 1.00 25.00 C ATOM 0 HA ILE A 2 0.430 1.518 -5.130 1.00 25.00 H new ATOM 0 HB ILE A 2 2.931 1.766 -6.016 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.940 2.648 -8.218 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.389 2.076 -7.637 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.302 0.632 -8.207 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.180 -0.542 -6.875 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.804 -0.300 -7.977 1.00 25.00 H new ATOM 0 HD11 ILE A 2 0.688 4.471 -7.127 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.596 3.524 -5.623 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.171 4.104 -6.214 1.00 25.00 H new ATOM 28 N VAL A 3 0.474 -1.644 -5.637 1.00 25.00 N ATOM 29 CA VAL A 3 -0.342 -2.781 -6.108 1.00 25.00 C ATOM 30 C VAL A 3 -1.801 -2.571 -5.703 1.00 25.00 C ATOM 31 O VAL A 3 -2.715 -2.694 -6.542 1.00 25.00 O ATOM 32 CB VAL A 3 0.200 -4.128 -5.530 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.693 -5.296 -5.961 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.656 -4.367 -6.022 1.00 25.00 C ATOM 0 H VAL A 3 1.236 -1.901 -5.009 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.279 -2.833 -7.195 1.00 25.00 H new ATOM 0 HB VAL A 3 0.193 -4.067 -4.442 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.300 -6.226 -5.549 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.706 -5.135 -5.592 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -0.709 -5.359 -7.049 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.028 -5.308 -5.615 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.669 -4.412 -7.111 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.293 -3.549 -5.685 1.00 25.00 H new ATOM 44 N GLU A 4 -2.062 -2.181 -4.458 1.00 25.00 N ATOM 45 CA GLU A 4 -3.439 -1.962 -4.017 1.00 25.00 C ATOM 46 C GLU A 4 -4.077 -0.788 -4.744 1.00 25.00 C ATOM 47 O GLU A 4 -5.268 -0.778 -4.949 1.00 25.00 O ATOM 48 CB GLU A 4 -3.535 -1.817 -2.491 1.00 25.00 C ATOM 49 CG GLU A 4 -2.961 -0.552 -1.893 1.00 25.00 C ATOM 50 CD GLU A 4 -3.038 -0.546 -0.397 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.589 -1.393 0.297 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.673 0.487 0.071 1.00 25.00 O ATOM 0 H GLU A 4 -1.352 -2.012 -3.746 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.010 -2.852 -4.283 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -4.586 -1.881 -2.208 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.030 -2.669 -2.036 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.921 -0.446 -2.202 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.500 0.310 -2.286 1.00 25.00 H new ATOM 60 N GLN A 5 -3.283 0.199 -5.179 1.00 25.00 N ATOM 61 CA GLN A 5 -3.853 1.330 -5.929 1.00 25.00 C ATOM 62 C GLN A 5 -4.292 0.903 -7.325 1.00 25.00 C ATOM 63 O GLN A 5 -5.379 1.282 -7.786 1.00 25.00 O ATOM 64 CB GLN A 5 -2.829 2.466 -6.018 1.00 25.00 C ATOM 65 CG GLN A 5 -3.362 3.768 -6.638 1.00 25.00 C ATOM 66 CD GLN A 5 -2.343 4.879 -6.661 1.00 25.00 C ATOM 67 OE1 GLN A 5 -1.829 5.267 -5.616 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.034 5.397 -7.823 1.00 25.00 N ATOM 0 H GLN A 5 -2.275 0.241 -5.032 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.735 1.683 -5.395 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.459 2.682 -5.016 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.977 2.123 -6.605 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.694 3.568 -7.657 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.236 4.098 -6.077 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.481 5.050 -8.671 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -1.346 6.148 -7.880 1.00 25.00 H new ATOM 77 N CYS A 6 -3.461 0.114 -7.963 1.00 25.00 N ATOM 78 CA CYS A 6 -3.726 -0.412 -9.304 1.00 25.00 C ATOM 79 C CYS A 6 -4.881 -1.412 -9.265 1.00 25.00 C ATOM 80 O CYS A 6 -5.592 -1.571 -10.256 1.00 25.00 O ATOM 81 CB CYS A 6 -2.459 -1.053 -9.873 1.00 25.00 C ATOM 82 SG CYS A 6 -2.595 -1.631 -11.600 1.00 25.00 S ATOM 0 H CYS A 6 -2.570 -0.191 -7.572 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.017 0.409 -9.959 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.645 -0.331 -9.811 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.184 -1.899 -9.243 1.00 25.00 H new ATOM 87 N CYS A 7 -5.063 -2.048 -8.106 1.00 25.00 N ATOM 88 CA CYS A 7 -6.203 -2.965 -7.919 1.00 25.00 C ATOM 89 C CYS A 7 -7.519 -2.229 -7.621 1.00 25.00 C ATOM 90 O CYS A 7 -8.531 -2.499 -8.235 1.00 25.00 O ATOM 91 CB CYS A 7 -5.903 -3.924 -6.755 1.00 25.00 C ATOM 92 SG CYS A 7 -7.191 -5.173 -6.423 1.00 25.00 S ATOM 0 H CYS A 7 -4.453 -1.952 -7.294 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.330 -3.507 -8.856 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.965 -4.439 -6.963 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.749 -3.335 -5.851 1.00 25.00 H new ATOM 97 N THR A 8 -7.521 -1.312 -6.653 1.00 25.00 N ATOM 98 CA THR A 8 -8.771 -0.636 -6.225 1.00 25.00 C ATOM 99 C THR A 8 -9.269 0.432 -7.203 1.00 25.00 C ATOM 100 O THR A 8 -10.469 0.716 -7.256 1.00 25.00 O ATOM 101 CB THR A 8 -8.642 -0.007 -4.824 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.943 0.325 -4.325 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.773 1.265 -4.848 1.00 25.00 C ATOM 0 H THR A 8 -6.686 -1.015 -6.148 1.00 25.00 H new ATOM 0 HA THR A 8 -9.511 -1.436 -6.203 1.00 25.00 H new ATOM 0 HB THR A 8 -8.160 -0.738 -4.175 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.860 0.723 -3.434 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.706 1.679 -3.842 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.774 1.016 -5.205 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.224 2.001 -5.514 1.00 25.00 H new ATOM 111 N SER A 9 -8.393 0.974 -8.016 1.00 25.00 N ATOM 112 CA SER A 9 -8.763 1.964 -9.022 1.00 25.00 C ATOM 113 C SER A 9 -8.518 1.352 -10.385 1.00 25.00 C ATOM 114 O SER A 9 -8.020 0.244 -10.478 1.00 25.00 O ATOM 115 CB SER A 9 -7.922 3.239 -8.877 1.00 25.00 C ATOM 116 OG SER A 9 -8.509 4.290 -9.635 1.00 25.00 O ATOM 0 H SER A 9 -7.399 0.746 -8.005 1.00 25.00 H new ATOM 0 HA SER A 9 -9.811 2.238 -8.896 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.858 3.527 -7.828 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.904 3.055 -9.220 1.00 25.00 H new ATOM 0 HG SER A 9 -7.970 5.103 -9.539 1.00 25.00 H new ATOM 122 N ILE A 10 -8.898 2.021 -11.442 1.00 25.00 N ATOM 123 CA ILE A 10 -8.711 1.510 -12.792 1.00 25.00 C ATOM 124 C ILE A 10 -7.291 1.879 -13.221 1.00 25.00 C ATOM 125 O ILE A 10 -6.903 3.039 -13.228 1.00 25.00 O ATOM 126 CB ILE A 10 -9.765 2.094 -13.788 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.147 1.462 -13.517 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.326 1.868 -15.234 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.304 -0.005 -13.935 1.00 25.00 C ATOM 0 H ILE A 10 -9.347 2.936 -11.401 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.852 0.429 -12.803 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.842 3.170 -13.633 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.359 1.541 -12.451 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.903 2.051 -14.036 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.074 2.282 -15.910 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.369 2.361 -15.405 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.221 0.799 -15.420 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.312 -0.345 -13.698 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.132 -0.098 -15.007 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.579 -0.616 -13.397 1.00 25.00 H new ATOM 141 N CYS A 11 -6.497 0.864 -13.525 1.00 25.00 N ATOM 142 CA CYS A 11 -5.098 1.037 -13.905 1.00 25.00 C ATOM 143 C CYS A 11 -5.005 1.406 -15.390 1.00 25.00 C ATOM 144 O CYS A 11 -5.939 1.106 -16.153 1.00 25.00 O ATOM 145 CB CYS A 11 -4.331 -0.246 -13.630 1.00 25.00 C ATOM 146 SG CYS A 11 -2.775 0.050 -12.724 1.00 25.00 S ATOM 0 H CYS A 11 -6.804 -0.109 -13.516 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.659 1.843 -13.316 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.960 -0.925 -13.054 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -4.109 -0.742 -14.575 1.00 25.00 H new ATOM 151 N SER A 12 -3.917 2.054 -15.785 1.00 25.00 N ATOM 152 CA SER A 12 -3.739 2.516 -17.177 1.00 25.00 C ATOM 153 C SER A 12 -2.348 2.250 -17.691 1.00 25.00 C ATOM 154 O SER A 12 -1.450 2.033 -16.916 1.00 25.00 O ATOM 155 CB SER A 12 -4.023 4.009 -17.224 1.00 25.00 C ATOM 156 OG SER A 12 -4.866 4.371 -16.143 1.00 25.00 O ATOM 0 H SER A 12 -3.136 2.277 -15.168 1.00 25.00 H new ATOM 0 HA SER A 12 -4.429 1.964 -17.815 1.00 25.00 H new ATOM 0 HB2 SER A 12 -3.089 4.568 -17.172 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.498 4.269 -18.170 1.00 25.00 H new ATOM 0 HG SER A 12 -5.045 5.334 -16.176 1.00 25.00 H new ATOM 162 N LEU A 13 -2.194 2.242 -19.005 1.00 25.00 N ATOM 163 CA LEU A 13 -0.931 1.902 -19.661 1.00 25.00 C ATOM 164 C LEU A 13 0.256 2.707 -19.129 1.00 25.00 C ATOM 165 O LEU A 13 1.330 2.172 -18.902 1.00 25.00 O ATOM 166 CB LEU A 13 -1.072 2.155 -21.175 1.00 25.00 C ATOM 167 CG LEU A 13 -1.961 1.147 -21.928 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.408 1.726 -23.280 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.172 -0.159 -22.155 1.00 25.00 C ATOM 0 H LEU A 13 -2.945 2.472 -19.656 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.728 0.852 -19.449 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.478 3.155 -21.324 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -0.078 2.145 -21.623 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.849 0.942 -21.330 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.035 1.000 -23.797 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.975 2.642 -23.114 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.531 1.947 -23.889 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.798 -0.875 -22.688 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.280 0.053 -22.745 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.879 -0.579 -21.193 1.00 25.00 H new ATOM 181 N TYR A 14 0.048 3.996 -18.942 1.00 25.00 N ATOM 182 CA TYR A 14 1.139 4.881 -18.542 1.00 25.00 C ATOM 183 C TYR A 14 1.513 4.647 -17.097 1.00 25.00 C ATOM 184 O TYR A 14 2.700 4.630 -16.739 1.00 25.00 O ATOM 185 CB TYR A 14 0.720 6.338 -18.762 1.00 25.00 C ATOM 186 CG TYR A 14 -0.308 6.482 -19.865 1.00 25.00 C ATOM 187 CD1 TYR A 14 0.035 6.276 -21.216 1.00 25.00 C ATOM 188 CD2 TYR A 14 -1.640 6.807 -19.554 1.00 25.00 C ATOM 189 CE1 TYR A 14 -0.946 6.369 -22.249 1.00 25.00 C ATOM 190 CE2 TYR A 14 -2.635 6.915 -20.580 1.00 25.00 C ATOM 191 CZ TYR A 14 -2.274 6.685 -21.930 1.00 25.00 C ATOM 192 OH TYR A 14 -3.215 6.781 -22.922 1.00 25.00 O ATOM 0 H TYR A 14 -0.855 4.456 -19.058 1.00 25.00 H new ATOM 0 HA TYR A 14 2.015 4.665 -19.153 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.313 6.740 -17.834 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.599 6.933 -19.008 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.058 6.044 -21.475 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.918 6.978 -18.525 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -0.665 6.196 -23.277 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -3.653 7.170 -20.325 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.084 7.006 -22.528 1.00 25.00 H new ATOM 202 N GLN A 15 0.515 4.403 -16.263 1.00 25.00 N ATOM 203 CA GLN A 15 0.758 4.060 -14.863 1.00 25.00 C ATOM 204 C GLN A 15 1.552 2.778 -14.788 1.00 25.00 C ATOM 205 O GLN A 15 2.481 2.682 -14.013 1.00 25.00 O ATOM 206 CB GLN A 15 -0.549 3.866 -14.093 1.00 25.00 C ATOM 207 CG GLN A 15 -1.540 5.040 -14.214 1.00 25.00 C ATOM 208 CD GLN A 15 -2.424 5.176 -12.979 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.946 5.329 -11.859 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.710 5.128 -13.170 1.00 25.00 N ATOM 0 H GLN A 15 -0.470 4.435 -16.526 1.00 25.00 H new ATOM 0 HA GLN A 15 1.309 4.885 -14.412 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -1.035 2.958 -14.450 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.316 3.710 -13.040 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.986 5.966 -14.366 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.167 4.895 -15.094 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -4.081 5.000 -14.111 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.347 5.218 -12.378 1.00 25.00 H new ATOM 219 N LEU A 16 1.200 1.798 -15.612 1.00 25.00 N ATOM 220 CA LEU A 16 1.891 0.532 -15.573 1.00 25.00 C ATOM 221 C LEU A 16 3.335 0.684 -16.049 1.00 25.00 C ATOM 222 O LEU A 16 4.257 0.122 -15.463 1.00 25.00 O ATOM 223 CB LEU A 16 1.156 -0.493 -16.471 1.00 25.00 C ATOM 224 CG LEU A 16 -0.234 -0.985 -15.978 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.965 -1.746 -17.070 1.00 25.00 C ATOM 226 CD2 LEU A 16 -0.070 -1.860 -14.784 1.00 25.00 C ATOM 0 H LEU A 16 0.451 1.861 -16.302 1.00 25.00 H new ATOM 0 HA LEU A 16 1.901 0.179 -14.542 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.029 -0.050 -17.459 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.801 -1.363 -16.592 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.827 -0.110 -15.712 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.934 -2.078 -16.696 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.112 -1.095 -17.931 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.375 -2.613 -17.367 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.049 -2.200 -14.445 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.543 -2.722 -15.046 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.416 -1.299 -13.986 1.00 25.00 H new ATOM 238 N GLU A 17 3.542 1.502 -17.072 1.00 25.00 N ATOM 239 CA GLU A 17 4.886 1.783 -17.585 1.00 25.00 C ATOM 240 C GLU A 17 5.732 2.473 -16.524 1.00 25.00 C ATOM 241 O GLU A 17 6.932 2.232 -16.456 1.00 25.00 O ATOM 242 CB GLU A 17 4.822 2.678 -18.818 1.00 25.00 C ATOM 243 CG GLU A 17 4.421 1.942 -20.079 1.00 25.00 C ATOM 244 CD GLU A 17 5.583 1.664 -20.984 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.712 2.169 -22.059 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.459 0.819 -20.499 1.00 25.00 O ATOM 0 H GLU A 17 2.795 1.987 -17.569 1.00 25.00 H new ATOM 0 HA GLU A 17 5.339 0.829 -17.853 1.00 25.00 H new ATOM 0 HB2 GLU A 17 4.111 3.484 -18.636 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.797 3.141 -18.972 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.944 1.000 -19.808 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.679 2.532 -20.618 1.00 25.00 H new ATOM 254 N ASN A 18 5.095 3.264 -15.660 1.00 25.00 N ATOM 255 CA ASN A 18 5.829 3.899 -14.560 1.00 25.00 C ATOM 256 C ASN A 18 6.303 2.917 -13.492 1.00 25.00 C ATOM 257 O ASN A 18 7.123 3.264 -12.655 1.00 25.00 O ATOM 258 CB ASN A 18 4.972 4.956 -13.889 1.00 25.00 C ATOM 259 CG ASN A 18 4.870 6.222 -14.709 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.759 6.543 -15.449 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.809 6.944 -14.534 1.00 25.00 N ATOM 0 H ASN A 18 4.098 3.478 -15.695 1.00 25.00 H new ATOM 0 HA ASN A 18 6.712 4.343 -15.019 1.00 25.00 H new ATOM 0 HB2 ASN A 18 3.973 4.555 -13.719 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.391 5.193 -12.911 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.704 7.826 -15.036 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.079 6.631 -13.894 1.00 25.00 H new ATOM 268 N TYR A 19 5.798 1.691 -13.495 1.00 25.00 N ATOM 269 CA TYR A 19 6.214 0.674 -12.514 1.00 25.00 C ATOM 270 C TYR A 19 7.402 -0.160 -13.028 1.00 25.00 C ATOM 271 O TYR A 19 7.918 -1.047 -12.329 1.00 25.00 O ATOM 272 CB TYR A 19 5.073 -0.296 -12.190 1.00 25.00 C ATOM 273 CG TYR A 19 3.755 0.327 -11.791 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.675 1.603 -11.222 1.00 25.00 C ATOM 275 CD2 TYR A 19 2.556 -0.390 -12.003 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.414 2.162 -10.857 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.299 0.163 -11.658 1.00 25.00 C ATOM 278 CZ TYR A 19 1.241 1.430 -11.077 1.00 25.00 C ATOM 279 OH TYR A 19 0.046 1.984 -10.717 1.00 25.00 O ATOM 0 H TYR A 19 5.098 1.367 -14.163 1.00 25.00 H new ATOM 0 HA TYR A 19 6.504 1.224 -11.619 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.903 -0.927 -13.062 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.400 -0.951 -11.382 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.578 2.171 -11.057 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.599 -1.378 -12.436 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.365 3.145 -10.413 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.391 -0.392 -11.843 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.680 1.362 -10.930 1.00 25.00 H new ATOM 289 N CYS A 20 7.798 0.078 -14.265 1.00 25.00 N ATOM 290 CA CYS A 20 8.859 -0.677 -14.925 1.00 25.00 C ATOM 291 C CYS A 20 9.873 0.306 -15.521 1.00 25.00 C ATOM 292 O CYS A 20 9.873 1.481 -15.200 1.00 25.00 O ATOM 293 CB CYS A 20 8.244 -1.584 -16.009 1.00 25.00 C ATOM 294 SG CYS A 20 7.688 -0.729 -17.514 1.00 25.00 S ATOM 0 H CYS A 20 7.391 0.808 -14.850 1.00 25.00 H new ATOM 0 HA CYS A 20 9.378 -1.314 -14.209 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.980 -2.337 -16.290 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.395 -2.114 -15.577 1.00 25.00 H new ATOM 299 N ASN A 21 10.750 -0.149 -16.402 1.00 25.00 N ATOM 300 CA ASN A 21 11.713 0.786 -16.996 1.00 25.00 C ATOM 301 C ASN A 21 11.071 1.651 -18.086 1.00 25.00 C ATOM 302 O ASN A 21 10.623 1.239 -19.125 1.00 25.00 O ATOM 303 CB ASN A 21 12.988 0.058 -17.488 1.00 25.00 C ATOM 304 CG ASN A 21 14.186 0.956 -17.437 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.034 2.218 -17.801 1.00 25.00 O flip ATOM 306 ND2 ASN A 21 15.286 0.575 -17.110 1.00 25.00 N flip ATOM 307 OXT ASN A 21 11.100 2.926 -17.831 1.00 25.00 O ATOM 0 H ASN A 21 10.822 -1.117 -16.716 1.00 25.00 H new ATOM 0 HA ASN A 21 12.030 1.470 -16.209 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.166 -0.823 -16.872 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.837 -0.292 -18.509 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.426 -0.394 -16.826 1.00 25.00 H new ATOM 0 HD22 ASN A 21 16.074 1.223 -17.119 1.00 25.00 H new ATOM 316 N PHE B 1 -5.259 -3.224 -25.875 1.00 25.00 N ATOM 317 CA PHE B 1 -5.321 -3.158 -24.408 1.00 25.00 C ATOM 318 C PHE B 1 -6.650 -2.667 -23.843 1.00 25.00 C ATOM 319 O PHE B 1 -7.424 -1.969 -24.457 1.00 25.00 O ATOM 320 CB PHE B 1 -4.174 -2.256 -23.914 1.00 25.00 C ATOM 321 CG PHE B 1 -3.984 -2.241 -22.386 1.00 25.00 C ATOM 322 CD1 PHE B 1 -3.178 -3.199 -21.773 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.622 -1.259 -21.620 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.994 -3.185 -20.403 1.00 25.00 C ATOM 325 CE2 PHE B 1 -4.429 -1.230 -20.230 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.622 -2.197 -19.641 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.322 -3.567 -26.168 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.991 -3.875 -26.224 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.420 -2.277 -26.272 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.221 -4.181 -24.044 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.245 -2.584 -24.379 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.358 -1.237 -24.254 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.694 -3.957 -22.372 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -5.259 -0.528 -22.095 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.372 -3.929 -19.928 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.900 -0.468 -19.627 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.478 -2.184 -18.571 1.00 25.00 H new ATOM 337 N VAL B 2 -6.942 -3.107 -22.626 1.00 25.00 N ATOM 338 CA VAL B 2 -8.140 -2.670 -21.920 1.00 25.00 C ATOM 339 C VAL B 2 -7.761 -2.286 -20.485 1.00 25.00 C ATOM 340 O VAL B 2 -7.012 -2.996 -19.791 1.00 25.00 O ATOM 341 CB VAL B 2 -9.279 -3.747 -21.984 1.00 25.00 C ATOM 342 CG1 VAL B 2 -8.799 -5.082 -21.369 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.555 -3.274 -21.286 1.00 25.00 C ATOM 0 H VAL B 2 -6.364 -3.768 -22.106 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.551 -1.789 -22.412 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.517 -3.903 -23.036 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -9.602 -5.817 -21.422 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -7.935 -5.448 -21.923 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.521 -4.923 -20.327 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.317 -4.051 -21.355 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.341 -3.067 -20.237 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.918 -2.366 -21.768 1.00 25.00 H new ATOM 353 N ASN B 3 -8.192 -1.118 -20.103 1.00 25.00 N ATOM 354 CA ASN B 3 -7.906 -0.545 -18.797 1.00 25.00 C ATOM 355 C ASN B 3 -8.832 -1.152 -17.754 1.00 25.00 C ATOM 356 O ASN B 3 -10.036 -1.043 -17.839 1.00 25.00 O ATOM 357 CB ASN B 3 -8.065 0.975 -18.844 1.00 25.00 C ATOM 358 CG ASN B 3 -9.408 1.416 -19.444 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.699 1.152 -20.610 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.189 2.114 -18.685 1.00 25.00 N ATOM 0 H ASN B 3 -8.765 -0.516 -20.695 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.876 -0.773 -18.522 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.974 1.376 -17.835 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.252 1.402 -19.431 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.076 2.463 -19.049 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.918 2.315 -17.722 1.00 25.00 H new ATOM 367 N GLN B 4 -8.248 -1.857 -16.794 1.00 25.00 N ATOM 368 CA GLN B 4 -9.031 -2.607 -15.791 1.00 25.00 C ATOM 369 C GLN B 4 -8.432 -2.559 -14.391 1.00 25.00 C ATOM 370 O GLN B 4 -7.317 -2.113 -14.199 1.00 25.00 O ATOM 371 CB GLN B 4 -9.145 -4.079 -16.187 1.00 25.00 C ATOM 372 CG GLN B 4 -9.913 -4.341 -17.492 1.00 25.00 C ATOM 373 CD GLN B 4 -10.350 -5.796 -17.627 1.00 25.00 C ATOM 374 OE1 GLN B 4 -11.377 -6.216 -17.125 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.557 -6.559 -18.343 1.00 25.00 N ATOM 0 H GLN B 4 -7.237 -1.932 -16.679 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.006 -2.120 -15.769 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.141 -4.493 -16.284 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.636 -4.621 -15.379 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -10.791 -3.696 -17.530 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -9.284 -4.073 -18.341 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.705 -6.171 -18.748 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.793 -7.540 -18.495 1.00 25.00 H new ATOM 384 N HIS B 5 -9.166 -3.138 -13.438 1.00 25.00 N ATOM 385 CA HIS B 5 -8.685 -3.352 -12.080 1.00 25.00 C ATOM 386 C HIS B 5 -7.766 -4.578 -12.071 1.00 25.00 C ATOM 387 O HIS B 5 -8.241 -5.700 -11.972 1.00 25.00 O ATOM 388 CB HIS B 5 -9.877 -3.637 -11.135 1.00 25.00 C ATOM 389 CG HIS B 5 -10.744 -2.453 -10.870 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.357 -1.399 -10.052 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.000 -2.124 -11.276 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.318 -0.514 -10.005 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.317 -0.918 -10.733 1.00 25.00 N ATOM 0 H HIS B 5 -10.117 -3.472 -13.593 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.153 -2.462 -11.744 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.487 -4.430 -11.567 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.492 -4.011 -10.186 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.464 -1.327 -9.565 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.635 -2.717 -11.918 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.287 0.410 -9.447 1.00 25.00 H new ATOM 402 N LEU B 6 -6.452 -4.382 -12.206 1.00 25.00 N ATOM 403 CA LEU B 6 -5.523 -5.506 -12.173 1.00 25.00 C ATOM 404 C LEU B 6 -5.170 -5.808 -10.713 1.00 25.00 C ATOM 405 O LEU B 6 -4.626 -4.984 -10.024 1.00 25.00 O ATOM 406 CB LEU B 6 -4.235 -5.203 -12.965 1.00 25.00 C ATOM 407 CG LEU B 6 -4.226 -5.188 -14.524 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.403 -5.920 -15.153 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.175 -3.762 -15.039 1.00 25.00 C ATOM 0 H LEU B 6 -6.016 -3.469 -12.337 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.002 -6.367 -12.639 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.883 -4.225 -12.636 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.489 -5.933 -12.650 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.328 -5.729 -14.822 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -5.327 -5.866 -16.239 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.391 -6.964 -14.840 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -6.335 -5.455 -14.831 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.169 -3.769 -16.129 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.049 -3.216 -14.684 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.270 -3.276 -14.674 1.00 25.00 H new ATOM 421 N CYS B 7 -5.468 -7.023 -10.287 1.00 25.00 N ATOM 422 CA CYS B 7 -5.187 -7.440 -8.921 1.00 25.00 C ATOM 423 C CYS B 7 -4.435 -8.768 -8.879 1.00 25.00 C ATOM 424 O CYS B 7 -4.586 -9.600 -9.784 1.00 25.00 O ATOM 425 CB CYS B 7 -6.502 -7.598 -8.160 1.00 25.00 C ATOM 426 SG CYS B 7 -7.549 -6.120 -8.195 1.00 25.00 S ATOM 0 H CYS B 7 -5.905 -7.740 -10.866 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.562 -6.675 -8.461 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.057 -8.435 -8.583 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.283 -7.852 -7.123 1.00 25.00 H new ATOM 431 N GLY B 8 -3.609 -8.981 -7.865 1.00 25.00 N ATOM 432 CA GLY B 8 -2.872 -10.226 -7.800 1.00 25.00 C ATOM 433 C GLY B 8 -1.847 -10.346 -8.914 1.00 25.00 C ATOM 434 O GLY B 8 -1.233 -9.363 -9.330 1.00 25.00 O ATOM 0 H GLY B 8 -3.438 -8.328 -7.100 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -2.368 -10.298 -6.836 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -3.569 -11.062 -7.859 1.00 25.00 H new ATOM 438 N SER B 9 -1.675 -11.558 -9.415 1.00 25.00 N ATOM 439 CA SER B 9 -0.708 -11.817 -10.486 1.00 25.00 C ATOM 440 C SER B 9 -1.007 -11.078 -11.806 1.00 25.00 C ATOM 441 O SER B 9 -0.163 -11.018 -12.702 1.00 25.00 O ATOM 442 CB SER B 9 -0.641 -13.335 -10.778 1.00 25.00 C ATOM 443 OG SER B 9 0.385 -13.640 -11.696 1.00 25.00 O ATOM 0 H SER B 9 -2.189 -12.382 -9.102 1.00 25.00 H new ATOM 0 HA SER B 9 0.244 -11.435 -10.117 1.00 25.00 H new ATOM 0 HB2 SER B 9 -0.472 -13.878 -9.848 1.00 25.00 H new ATOM 0 HB3 SER B 9 -1.598 -13.673 -11.175 1.00 25.00 H new ATOM 0 HG SER B 9 0.539 -12.870 -12.282 1.00 25.00 H new ATOM 449 N HIS B 10 -2.192 -10.477 -11.928 1.00 25.00 N ATOM 450 CA HIS B 10 -2.507 -9.695 -13.101 1.00 25.00 C ATOM 451 C HIS B 10 -1.607 -8.475 -13.203 1.00 25.00 C ATOM 452 O HIS B 10 -1.452 -7.937 -14.275 1.00 25.00 O ATOM 453 CB HIS B 10 -3.971 -9.232 -13.117 1.00 25.00 C ATOM 454 CG HIS B 10 -4.941 -10.326 -13.362 1.00 25.00 C ATOM 455 ND1 HIS B 10 -5.951 -10.243 -14.325 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.088 -11.556 -12.795 1.00 25.00 C ATOM 457 CE1 HIS B 10 -6.638 -11.374 -14.308 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.132 -12.186 -13.403 1.00 25.00 N ATOM 0 H HIS B 10 -2.935 -10.522 -11.231 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.341 -10.350 -13.956 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.204 -8.760 -12.163 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.093 -8.471 -13.888 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -4.481 -11.962 -12.000 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.485 -11.597 -14.940 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -6.465 -13.127 -13.193 1.00 25.00 H new ATOM 467 N LEU B 11 -1.009 -8.064 -12.097 1.00 25.00 N ATOM 468 CA LEU B 11 -0.082 -6.924 -12.110 1.00 25.00 C ATOM 469 C LEU B 11 1.155 -7.310 -12.916 1.00 25.00 C ATOM 470 O LEU B 11 1.524 -6.638 -13.860 1.00 25.00 O ATOM 471 CB LEU B 11 0.373 -6.561 -10.674 1.00 25.00 C ATOM 472 CG LEU B 11 0.068 -5.155 -10.119 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.876 -4.082 -10.893 1.00 25.00 C ATOM 474 CD2 LEU B 11 -1.399 -4.828 -10.131 1.00 25.00 C ATOM 0 H LEU B 11 -1.141 -8.493 -11.181 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.593 -6.067 -12.549 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.076 -7.286 -9.995 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.452 -6.705 -10.626 1.00 25.00 H new ATOM 0 HG LEU B 11 0.378 -5.152 -9.074 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.650 -3.095 -10.490 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.942 -4.282 -10.786 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.605 -4.113 -11.948 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.552 -3.826 -9.729 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -1.773 -4.869 -11.154 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.938 -5.551 -9.518 1.00 25.00 H new ATOM 486 N VAL B 12 1.785 -8.401 -12.540 1.00 25.00 N ATOM 487 CA VAL B 12 3.028 -8.816 -13.194 1.00 25.00 C ATOM 488 C VAL B 12 2.770 -9.257 -14.642 1.00 25.00 C ATOM 489 O VAL B 12 3.591 -8.984 -15.536 1.00 25.00 O ATOM 490 CB VAL B 12 3.819 -9.901 -12.389 1.00 25.00 C ATOM 491 CG1 VAL B 12 4.298 -9.347 -11.038 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.975 -11.149 -12.122 1.00 25.00 C ATOM 0 H VAL B 12 1.469 -9.019 -11.793 1.00 25.00 H new ATOM 0 HA VAL B 12 3.673 -7.937 -13.216 1.00 25.00 H new ATOM 0 HB VAL B 12 4.674 -10.174 -13.008 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.844 -10.122 -10.500 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.953 -8.492 -11.207 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.437 -9.034 -10.447 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.565 -11.874 -11.561 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.092 -10.875 -11.544 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.666 -11.589 -13.070 1.00 25.00 H new ATOM 502 N GLU B 13 1.602 -9.807 -14.900 1.00 25.00 N ATOM 503 CA GLU B 13 1.202 -10.170 -16.262 1.00 25.00 C ATOM 504 C GLU B 13 1.025 -8.913 -17.138 1.00 25.00 C ATOM 505 O GLU B 13 1.458 -8.885 -18.271 1.00 25.00 O ATOM 506 CB GLU B 13 -0.121 -10.927 -16.249 1.00 25.00 C ATOM 507 CG GLU B 13 -0.012 -12.341 -15.725 1.00 25.00 C ATOM 508 CD GLU B 13 -1.348 -13.030 -15.665 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.163 -12.819 -14.775 1.00 25.00 O ATOM 510 OE2 GLU B 13 -1.588 -13.798 -16.677 1.00 25.00 O ATOM 0 H GLU B 13 0.903 -10.017 -14.187 1.00 25.00 H new ATOM 0 HA GLU B 13 1.991 -10.799 -16.673 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.837 -10.378 -15.638 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.522 -10.955 -17.262 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.661 -12.912 -16.364 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.431 -12.324 -14.729 1.00 25.00 H new ATOM 518 N ALA B 14 0.404 -7.881 -16.597 1.00 25.00 N ATOM 519 CA ALA B 14 0.171 -6.651 -17.353 1.00 25.00 C ATOM 520 C ALA B 14 1.499 -5.945 -17.623 1.00 25.00 C ATOM 521 O ALA B 14 1.747 -5.451 -18.704 1.00 25.00 O ATOM 522 CB ALA B 14 -0.792 -5.729 -16.590 1.00 25.00 C ATOM 0 H ALA B 14 0.051 -7.864 -15.640 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.288 -6.904 -18.309 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.956 -4.818 -17.165 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.743 -6.240 -16.441 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.361 -5.474 -15.622 1.00 25.00 H new ATOM 528 N LEU B 15 2.373 -5.934 -16.620 1.00 25.00 N ATOM 529 CA LEU B 15 3.680 -5.307 -16.764 1.00 25.00 C ATOM 530 C LEU B 15 4.521 -6.071 -17.793 1.00 25.00 C ATOM 531 O LEU B 15 5.252 -5.448 -18.570 1.00 25.00 O ATOM 532 CB LEU B 15 4.414 -5.243 -15.426 1.00 25.00 C ATOM 533 CG LEU B 15 3.758 -4.327 -14.400 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.497 -4.273 -13.099 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.647 -2.913 -14.935 1.00 25.00 C ATOM 0 H LEU B 15 2.200 -6.350 -15.705 1.00 25.00 H new ATOM 0 HA LEU B 15 3.528 -4.286 -17.114 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.479 -6.249 -15.011 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.435 -4.904 -15.600 1.00 25.00 H new ATOM 0 HG LEU B 15 2.772 -4.753 -14.218 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.978 -3.604 -12.413 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.544 -5.272 -12.665 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.508 -3.904 -13.270 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.176 -2.277 -14.186 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.642 -2.531 -15.162 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.043 -2.914 -15.842 1.00 25.00 H new ATOM 547 N TYR B 16 4.434 -7.381 -17.800 1.00 25.00 N ATOM 548 CA TYR B 16 5.127 -8.191 -18.813 1.00 25.00 C ATOM 549 C TYR B 16 4.615 -7.825 -20.201 1.00 25.00 C ATOM 550 O TYR B 16 5.409 -7.591 -21.100 1.00 25.00 O ATOM 551 CB TYR B 16 4.928 -9.686 -18.523 1.00 25.00 C ATOM 552 CG TYR B 16 5.433 -10.608 -19.603 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.808 -10.886 -19.726 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.537 -11.207 -20.519 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.285 -11.750 -20.761 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.016 -12.071 -21.548 1.00 25.00 C ATOM 557 CZ TYR B 16 6.384 -12.338 -21.648 1.00 25.00 C ATOM 558 OH TYR B 16 6.857 -13.152 -22.643 1.00 25.00 O ATOM 0 H TYR B 16 3.895 -7.921 -17.123 1.00 25.00 H new ATOM 0 HA TYR B 16 6.196 -7.983 -18.775 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.433 -9.932 -17.589 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.865 -9.875 -18.370 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.508 -10.443 -19.033 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.479 -11.008 -20.438 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.343 -11.947 -20.856 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.324 -12.517 -22.247 1.00 25.00 H new ATOM 0 HH TYR B 16 6.106 -13.486 -23.177 1.00 25.00 H new ATOM 568 N LEU B 17 3.314 -7.723 -20.365 1.00 25.00 N ATOM 569 CA LEU B 17 2.748 -7.373 -21.658 1.00 25.00 C ATOM 570 C LEU B 17 3.012 -5.930 -22.115 1.00 25.00 C ATOM 571 O LEU B 17 3.152 -5.669 -23.288 1.00 25.00 O ATOM 572 CB LEU B 17 1.227 -7.629 -21.647 1.00 25.00 C ATOM 573 CG LEU B 17 0.746 -9.092 -21.533 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.787 -9.111 -21.361 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.117 -9.879 -22.785 1.00 25.00 C ATOM 0 H LEU B 17 2.628 -7.876 -19.626 1.00 25.00 H new ATOM 0 HA LEU B 17 3.259 -8.013 -22.378 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.799 -7.069 -20.815 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.810 -7.209 -22.562 1.00 25.00 H new ATOM 0 HG LEU B 17 1.229 -9.553 -20.671 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.131 -10.142 -21.280 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.058 -8.566 -20.457 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.256 -8.639 -22.224 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.769 -10.907 -22.685 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.648 -9.420 -23.655 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.200 -9.873 -22.911 1.00 25.00 H new ATOM 587 N VAL B 18 3.009 -4.976 -21.192 1.00 25.00 N ATOM 588 CA VAL B 18 3.147 -3.545 -21.545 1.00 25.00 C ATOM 589 C VAL B 18 4.619 -3.079 -21.697 1.00 25.00 C ATOM 590 O VAL B 18 4.903 -2.181 -22.488 1.00 25.00 O ATOM 591 CB VAL B 18 2.415 -2.659 -20.503 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.189 -2.454 -19.244 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.078 -1.293 -21.116 1.00 25.00 C ATOM 0 H VAL B 18 2.913 -5.154 -20.192 1.00 25.00 H new ATOM 0 HA VAL B 18 2.684 -3.430 -22.525 1.00 25.00 H new ATOM 0 HB VAL B 18 1.506 -3.197 -20.235 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.616 -1.825 -18.563 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.380 -3.418 -18.773 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.137 -1.968 -19.475 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.564 -0.679 -20.376 1.00 25.00 H new ATOM 0 HG22 VAL B 18 2.998 -0.796 -21.425 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.432 -1.433 -21.983 1.00 25.00 H new ATOM 603 N CYS B 19 5.540 -3.651 -20.929 1.00 25.00 N ATOM 604 CA CYS B 19 6.944 -3.184 -20.940 1.00 25.00 C ATOM 605 C CYS B 19 7.867 -4.135 -21.698 1.00 25.00 C ATOM 606 O CYS B 19 8.843 -3.705 -22.303 1.00 25.00 O ATOM 607 CB CYS B 19 7.482 -3.049 -19.526 1.00 25.00 C ATOM 608 SG CYS B 19 6.427 -2.050 -18.406 1.00 25.00 S ATOM 0 H CYS B 19 5.356 -4.429 -20.295 1.00 25.00 H new ATOM 0 HA CYS B 19 6.933 -2.217 -21.443 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.602 -4.045 -19.100 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.474 -2.599 -19.569 1.00 25.00 H new ATOM 613 N GLY B 20 7.563 -5.429 -21.667 1.00 25.00 N ATOM 614 CA GLY B 20 8.321 -6.403 -22.427 1.00 25.00 C ATOM 615 C GLY B 20 9.758 -6.483 -21.972 1.00 25.00 C ATOM 616 O GLY B 20 10.037 -6.730 -20.801 1.00 25.00 O ATOM 0 H GLY B 20 6.796 -5.822 -21.122 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.854 -7.383 -22.327 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.290 -6.141 -23.485 1.00 25.00 H new ATOM 620 N GLU B 21 10.667 -6.226 -22.894 1.00 25.00 N ATOM 621 CA GLU B 21 12.106 -6.216 -22.609 1.00 25.00 C ATOM 622 C GLU B 21 12.521 -5.103 -21.630 1.00 25.00 C ATOM 623 O GLU B 21 13.607 -5.115 -21.084 1.00 25.00 O ATOM 624 CB GLU B 21 12.867 -6.037 -23.916 1.00 25.00 C ATOM 625 CG GLU B 21 12.633 -4.699 -24.628 1.00 25.00 C ATOM 626 CD GLU B 21 13.311 -4.644 -25.977 1.00 25.00 C ATOM 627 OE1 GLU B 21 14.505 -4.697 -26.133 1.00 25.00 O ATOM 628 OE2 GLU B 21 12.484 -4.530 -26.962 1.00 25.00 O ATOM 0 H GLU B 21 10.437 -6.017 -23.866 1.00 25.00 H new ATOM 0 HA GLU B 21 12.347 -7.167 -22.134 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.933 -6.142 -23.715 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.589 -6.845 -24.593 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.562 -4.539 -24.755 1.00 25.00 H new ATOM 0 HG3 GLU B 21 13.005 -3.887 -24.003 1.00 25.00 H new ATOM 636 N ARG B 22 11.627 -4.158 -21.400 1.00 25.00 N ATOM 637 CA ARG B 22 11.844 -3.073 -20.412 1.00 25.00 C ATOM 638 C ARG B 22 11.137 -3.415 -19.120 1.00 25.00 C ATOM 639 O ARG B 22 10.712 -2.547 -18.386 1.00 25.00 O ATOM 640 CB ARG B 22 11.312 -1.736 -20.962 1.00 25.00 C ATOM 641 CG ARG B 22 11.805 -1.399 -22.370 1.00 25.00 C ATOM 642 CD ARG B 22 11.684 0.089 -22.617 1.00 25.00 C ATOM 643 NE ARG B 22 12.704 0.825 -21.847 1.00 25.00 N ATOM 644 CZ ARG B 22 13.004 2.112 -21.978 1.00 25.00 C ATOM 645 NH1 ARG B 22 12.400 2.880 -22.837 1.00 25.00 N ATOM 646 NH2 ARG B 22 13.941 2.633 -21.238 1.00 25.00 N ATOM 0 H ARG B 22 10.729 -4.105 -21.881 1.00 25.00 H new ATOM 0 HA ARG B 22 12.913 -2.973 -20.224 1.00 25.00 H new ATOM 0 HB2 ARG B 22 10.222 -1.766 -20.968 1.00 25.00 H new ATOM 0 HB3 ARG B 22 11.605 -0.934 -20.284 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.843 -1.712 -22.486 1.00 25.00 H new ATOM 0 HG3 ARG B 22 11.222 -1.948 -23.110 1.00 25.00 H new ATOM 0 HD2 ARG B 22 11.802 0.298 -23.680 1.00 25.00 H new ATOM 0 HD3 ARG B 22 10.689 0.431 -22.333 1.00 25.00 H new ATOM 0 HE ARG B 22 13.228 0.297 -21.149 1.00 25.00 H new ATOM 0 HH11 ARG B 22 11.670 2.498 -23.438 1.00 25.00 H new ATOM 0 HH12 ARG B 22 12.657 3.864 -22.910 1.00 25.00 H new ATOM 0 HH21 ARG B 22 14.439 2.053 -20.563 1.00 25.00 H new ATOM 0 HH22 ARG B 22 14.176 3.621 -21.334 1.00 25.00 H new ATOM 660 N GLY B 23 11.013 -4.710 -18.882 1.00 25.00 N ATOM 661 CA GLY B 23 10.334 -5.238 -17.717 1.00 25.00 C ATOM 662 C GLY B 23 10.732 -4.704 -16.357 1.00 25.00 C ATOM 663 O GLY B 23 11.798 -4.095 -16.154 1.00 25.00 O ATOM 0 H GLY B 23 11.386 -5.430 -19.501 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.266 -5.062 -17.845 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.480 -6.318 -17.707 1.00 25.00 H new ATOM 667 N PHE B 24 9.838 -4.952 -15.399 1.00 25.00 N ATOM 668 CA PHE B 24 9.973 -4.533 -14.029 1.00 25.00 C ATOM 669 C PHE B 24 10.950 -5.449 -13.318 1.00 25.00 C ATOM 670 O PHE B 24 11.228 -6.563 -13.764 1.00 25.00 O ATOM 671 CB PHE B 24 8.600 -4.614 -13.358 1.00 25.00 C ATOM 672 CG PHE B 24 8.034 -6.000 -13.342 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.416 -6.554 -14.491 1.00 25.00 C ATOM 674 CD2 PHE B 24 8.094 -6.793 -12.186 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.927 -7.873 -14.492 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.584 -8.103 -12.163 1.00 25.00 C ATOM 677 CZ PHE B 24 7.018 -8.658 -13.329 1.00 25.00 C ATOM 0 H PHE B 24 8.976 -5.468 -15.575 1.00 25.00 H new ATOM 0 HA PHE B 24 10.347 -3.510 -13.981 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.681 -4.249 -12.334 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.908 -3.952 -13.879 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.319 -5.952 -15.382 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.543 -6.387 -11.292 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.482 -8.283 -15.386 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.626 -8.683 -11.253 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.658 -9.676 -13.329 1.00 25.00 H new