USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 GLY N :NH3+ -141:sc= 0.189 (180deg=-0.531) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0401 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl -114:sc= -0.844 (180deg=-5.88!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0838 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.292 -8.843 -2.748 1.00 0.00 N ATOM 2 CA GLY A 1 1.403 -10.033 -3.572 1.00 0.00 C ATOM 3 C GLY A 1 0.126 -10.850 -3.586 1.00 0.00 C ATOM 4 O GLY A 1 -0.780 -10.585 -4.377 1.00 0.00 O ATOM 0 H1 GLY A 1 1.785 -8.053 -3.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.289 -8.600 -2.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.723 -9.023 -1.819 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.656 -9.743 -4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.222 -10.651 -3.204 1.00 0.00 H new ATOM 8 N SER A 2 0.053 -11.847 -2.710 1.00 0.00 N ATOM 9 CA SER A 2 -1.120 -12.709 -2.628 1.00 0.00 C ATOM 10 C SER A 2 -2.191 -12.086 -1.736 1.00 0.00 C ATOM 11 O SER A 2 -3.322 -11.866 -2.168 1.00 0.00 O ATOM 12 CB SER A 2 -0.730 -14.087 -2.090 1.00 0.00 C ATOM 13 OG SER A 2 0.004 -13.974 -0.884 1.00 0.00 O ATOM 0 H SER A 2 0.793 -12.078 -2.047 1.00 0.00 H new ATOM 0 HA SER A 2 -1.529 -12.822 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.627 -14.681 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.134 -14.616 -2.834 1.00 0.00 H new ATOM 0 HG SER A 2 0.240 -14.868 -0.560 1.00 0.00 H new ATOM 19 N SER A 3 -1.824 -11.805 -0.490 1.00 0.00 N ATOM 20 CA SER A 3 -2.752 -11.212 0.464 1.00 0.00 C ATOM 21 C SER A 3 -2.002 -10.413 1.527 1.00 0.00 C ATOM 22 O SER A 3 -1.001 -10.874 2.074 1.00 0.00 O ATOM 23 CB SER A 3 -3.597 -12.300 1.130 1.00 0.00 C ATOM 24 OG SER A 3 -4.777 -11.754 1.696 1.00 0.00 O ATOM 0 H SER A 3 -0.890 -11.979 -0.118 1.00 0.00 H new ATOM 0 HA SER A 3 -3.409 -10.533 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.861 -13.061 0.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.013 -12.795 1.906 1.00 0.00 H new ATOM 0 HG SER A 3 -5.301 -12.469 2.114 1.00 0.00 H new ATOM 30 N GLY A 4 -2.496 -9.212 1.814 1.00 0.00 N ATOM 31 CA GLY A 4 -1.862 -8.368 2.810 1.00 0.00 C ATOM 32 C GLY A 4 -1.374 -7.055 2.230 1.00 0.00 C ATOM 33 O GLY A 4 -1.723 -5.983 2.723 1.00 0.00 O ATOM 0 H GLY A 4 -3.324 -8.809 1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.569 -8.166 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.021 -8.902 3.252 1.00 0.00 H new ATOM 37 N SER A 5 -0.562 -7.138 1.180 1.00 0.00 N ATOM 38 CA SER A 5 -0.022 -5.948 0.536 1.00 0.00 C ATOM 39 C SER A 5 -0.215 -6.012 -0.975 1.00 0.00 C ATOM 40 O SER A 5 -0.293 -7.094 -1.557 1.00 0.00 O ATOM 41 CB SER A 5 1.465 -5.795 0.866 1.00 0.00 C ATOM 42 OG SER A 5 1.667 -5.659 2.262 1.00 0.00 O ATOM 0 H SER A 5 -0.264 -8.018 0.758 1.00 0.00 H new ATOM 0 HA SER A 5 -0.563 -5.082 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.013 -6.663 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.867 -4.923 0.351 1.00 0.00 H new ATOM 0 HG SER A 5 2.625 -5.565 2.446 1.00 0.00 H new ATOM 48 N SER A 6 -0.291 -4.844 -1.606 1.00 0.00 N ATOM 49 CA SER A 6 -0.480 -4.766 -3.050 1.00 0.00 C ATOM 50 C SER A 6 0.824 -5.058 -3.785 1.00 0.00 C ATOM 51 O SER A 6 0.886 -5.944 -4.637 1.00 0.00 O ATOM 52 CB SER A 6 -1.001 -3.382 -3.444 1.00 0.00 C ATOM 53 OG SER A 6 -1.368 -3.347 -4.812 1.00 0.00 O ATOM 0 H SER A 6 -0.225 -3.939 -1.140 1.00 0.00 H new ATOM 0 HA SER A 6 -1.215 -5.518 -3.336 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.861 -3.124 -2.826 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.234 -2.632 -3.251 1.00 0.00 H new ATOM 0 HG SER A 6 -1.699 -2.453 -5.039 1.00 0.00 H new ATOM 59 N GLY A 7 1.868 -4.305 -3.448 1.00 0.00 N ATOM 60 CA GLY A 7 3.158 -4.498 -4.084 1.00 0.00 C ATOM 61 C GLY A 7 3.978 -3.224 -4.128 1.00 0.00 C ATOM 62 O GLY A 7 4.624 -2.928 -5.135 1.00 0.00 O ATOM 0 H GLY A 7 1.843 -3.565 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.714 -5.266 -3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.008 -4.865 -5.099 1.00 0.00 H new ATOM 66 N LEU A 8 3.952 -2.467 -3.037 1.00 0.00 N ATOM 67 CA LEU A 8 4.698 -1.216 -2.956 1.00 0.00 C ATOM 68 C LEU A 8 6.141 -1.469 -2.529 1.00 0.00 C ATOM 69 O LEU A 8 6.456 -2.468 -1.881 1.00 0.00 O ATOM 70 CB LEU A 8 4.022 -0.260 -1.971 1.00 0.00 C ATOM 71 CG LEU A 8 2.700 0.353 -2.431 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.806 0.653 -1.238 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.951 1.618 -3.241 1.00 0.00 C ATOM 0 H LEU A 8 3.423 -2.697 -2.196 1.00 0.00 H new ATOM 0 HA LEU A 8 4.707 -0.761 -3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.846 -0.796 -1.038 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.716 0.550 -1.747 1.00 0.00 H new ATOM 0 HG LEU A 8 2.191 -0.369 -3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.869 1.089 -1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.598 -0.271 -0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.309 1.356 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.998 2.041 -3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.482 2.344 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.552 1.376 -4.117 1.00 0.00 H new ATOM 85 N PRO A 9 7.038 -0.543 -2.897 1.00 0.00 N ATOM 86 CA PRO A 9 8.461 -0.642 -2.561 1.00 0.00 C ATOM 87 C PRO A 9 8.720 -0.441 -1.072 1.00 0.00 C ATOM 88 O PRO A 9 7.789 -0.233 -0.294 1.00 0.00 O ATOM 89 CB PRO A 9 9.096 0.490 -3.371 1.00 0.00 C ATOM 90 CG PRO A 9 7.998 1.477 -3.569 1.00 0.00 C ATOM 91 CD PRO A 9 6.732 0.673 -3.670 1.00 0.00 C ATOM 0 HA PRO A 9 8.866 -1.628 -2.790 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.937 0.935 -2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.479 0.127 -4.325 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.949 2.179 -2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.160 2.065 -4.472 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.880 1.210 -3.253 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.486 0.439 -4.706 1.00 0.00 H new ATOM 99 N GLU A 10 9.989 -0.505 -0.682 1.00 0.00 N ATOM 100 CA GLU A 10 10.368 -0.331 0.715 1.00 0.00 C ATOM 101 C GLU A 10 10.197 1.123 1.148 1.00 0.00 C ATOM 102 O GLU A 10 10.521 2.046 0.403 1.00 0.00 O ATOM 103 CB GLU A 10 11.818 -0.771 0.932 1.00 0.00 C ATOM 104 CG GLU A 10 12.834 0.109 0.222 1.00 0.00 C ATOM 105 CD GLU A 10 14.209 -0.526 0.153 1.00 0.00 C ATOM 106 OE1 GLU A 10 14.774 -0.836 1.223 1.00 0.00 O ATOM 107 OE2 GLU A 10 14.719 -0.715 -0.971 1.00 0.00 O ATOM 0 H GLU A 10 10.772 -0.676 -1.313 1.00 0.00 H new ATOM 0 HA GLU A 10 9.712 -0.954 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.033 -0.770 2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.933 -1.798 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.484 0.319 -0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.905 1.066 0.740 1.00 0.00 H new ATOM 114 N GLY A 11 9.683 1.316 2.359 1.00 0.00 N ATOM 115 CA GLY A 11 9.475 2.658 2.871 1.00 0.00 C ATOM 116 C GLY A 11 8.111 3.212 2.511 1.00 0.00 C ATOM 117 O GLY A 11 7.456 3.850 3.335 1.00 0.00 O ATOM 0 H GLY A 11 9.407 0.567 2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.586 2.651 3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.247 3.318 2.476 1.00 0.00 H new ATOM 121 N TRP A 12 7.682 2.968 1.279 1.00 0.00 N ATOM 122 CA TRP A 12 6.387 3.448 0.811 1.00 0.00 C ATOM 123 C TRP A 12 5.249 2.708 1.505 1.00 0.00 C ATOM 124 O TRP A 12 5.155 1.484 1.428 1.00 0.00 O ATOM 125 CB TRP A 12 6.273 3.277 -0.704 1.00 0.00 C ATOM 126 CG TRP A 12 7.061 4.291 -1.477 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.397 4.250 -1.758 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.562 5.497 -2.067 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.758 5.358 -2.487 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.651 6.138 -2.690 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.302 6.096 -2.130 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.514 7.347 -3.365 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.168 7.297 -2.801 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.269 7.912 -3.412 1.00 0.00 C ATOM 0 H TRP A 12 8.212 2.440 0.585 1.00 0.00 H new ATOM 0 HA TRP A 12 6.310 4.507 1.057 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.614 2.278 -0.976 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.224 3.346 -0.992 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.071 3.463 -1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.699 5.566 -2.823 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.448 5.629 -1.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.361 7.823 -3.836 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.198 7.769 -2.855 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.132 8.850 -3.930 1.00 0.00 H new ATOM 145 N GLU A 13 4.386 3.459 2.184 1.00 0.00 N ATOM 146 CA GLU A 13 3.255 2.872 2.891 1.00 0.00 C ATOM 147 C GLU A 13 1.934 3.310 2.266 1.00 0.00 C ATOM 148 O GLU A 13 1.823 4.416 1.738 1.00 0.00 O ATOM 149 CB GLU A 13 3.288 3.269 4.369 1.00 0.00 C ATOM 150 CG GLU A 13 2.305 2.492 5.230 1.00 0.00 C ATOM 151 CD GLU A 13 1.945 3.224 6.508 1.00 0.00 C ATOM 152 OE1 GLU A 13 1.999 4.472 6.512 1.00 0.00 O ATOM 153 OE2 GLU A 13 1.609 2.550 7.504 1.00 0.00 O ATOM 0 H GLU A 13 4.449 4.474 2.259 1.00 0.00 H new ATOM 0 HA GLU A 13 3.333 1.788 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.296 3.116 4.755 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.071 4.334 4.456 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.398 2.301 4.657 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.734 1.522 5.480 1.00 0.00 H new ATOM 160 N MET A 14 0.937 2.434 2.328 1.00 0.00 N ATOM 161 CA MET A 14 -0.377 2.731 1.769 1.00 0.00 C ATOM 162 C MET A 14 -1.369 3.088 2.871 1.00 0.00 C ATOM 163 O MET A 14 -1.556 2.328 3.820 1.00 0.00 O ATOM 164 CB MET A 14 -0.895 1.536 0.967 1.00 0.00 C ATOM 165 CG MET A 14 -2.212 1.804 0.257 1.00 0.00 C ATOM 166 SD MET A 14 -2.480 0.708 -1.149 1.00 0.00 S ATOM 167 CE MET A 14 -2.786 1.898 -2.453 1.00 0.00 C ATOM 0 H MET A 14 1.014 1.513 2.759 1.00 0.00 H new ATOM 0 HA MET A 14 -0.276 3.589 1.104 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.145 1.252 0.229 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.020 0.686 1.638 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.032 1.687 0.965 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.232 2.839 -0.085 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.816 1.804 -2.797 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.622 2.906 -2.072 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.107 1.710 -3.284 1.00 0.00 H new ATOM 177 N ARG A 15 -2.002 4.249 2.736 1.00 0.00 N ATOM 178 CA ARG A 15 -2.975 4.707 3.722 1.00 0.00 C ATOM 179 C ARG A 15 -3.977 5.668 3.091 1.00 0.00 C ATOM 180 O ARG A 15 -3.860 6.021 1.917 1.00 0.00 O ATOM 181 CB ARG A 15 -2.264 5.389 4.892 1.00 0.00 C ATOM 182 CG ARG A 15 -1.211 4.518 5.555 1.00 0.00 C ATOM 183 CD ARG A 15 -0.827 5.055 6.926 1.00 0.00 C ATOM 184 NE ARG A 15 -0.418 3.989 7.837 1.00 0.00 N ATOM 185 CZ ARG A 15 -0.260 4.159 9.145 1.00 0.00 C ATOM 186 NH1 ARG A 15 -0.476 5.347 9.692 1.00 0.00 N ATOM 187 NH2 ARG A 15 0.113 3.140 9.907 1.00 0.00 N ATOM 0 H ARG A 15 -1.859 4.889 1.955 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.517 3.837 4.093 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.794 6.306 4.536 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.005 5.679 5.637 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.589 3.500 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.326 4.469 4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.013 5.773 6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.673 5.593 7.354 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.244 3.063 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.764 6.132 9.108 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.354 5.476 10.696 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.279 2.225 9.489 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.234 3.272 10.911 1.00 0.00 H new ATOM 201 N PHE A 16 -4.961 6.090 3.877 1.00 0.00 N ATOM 202 CA PHE A 16 -5.986 7.010 3.395 1.00 0.00 C ATOM 203 C PHE A 16 -6.223 8.134 4.400 1.00 0.00 C ATOM 204 O PHE A 16 -6.303 7.897 5.606 1.00 0.00 O ATOM 205 CB PHE A 16 -7.293 6.259 3.134 1.00 0.00 C ATOM 206 CG PHE A 16 -7.174 5.200 2.075 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.457 4.039 2.316 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.780 5.366 0.840 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.346 3.063 1.343 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.673 4.393 -0.136 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.956 3.240 0.117 1.00 0.00 C ATOM 0 H PHE A 16 -5.071 5.810 4.852 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.635 7.449 2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.629 5.797 4.062 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.061 6.974 2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.980 3.895 3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.342 6.266 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.783 2.163 1.542 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.149 4.534 -1.095 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.873 2.478 -0.643 1.00 0.00 H new ATOM 221 N THR A 17 -6.335 9.358 3.894 1.00 0.00 N ATOM 222 CA THR A 17 -6.562 10.519 4.745 1.00 0.00 C ATOM 223 C THR A 17 -7.955 10.484 5.362 1.00 0.00 C ATOM 224 O THR A 17 -8.822 9.732 4.920 1.00 0.00 O ATOM 225 CB THR A 17 -6.392 11.833 3.959 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.340 11.887 2.886 1.00 0.00 O ATOM 227 CG2 THR A 17 -4.982 11.954 3.403 1.00 0.00 C ATOM 0 H THR A 17 -6.272 9.571 2.898 1.00 0.00 H new ATOM 0 HA THR A 17 -5.816 10.481 5.539 1.00 0.00 H new ATOM 0 HB THR A 17 -6.568 12.664 4.642 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.227 12.726 2.392 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.887 12.890 2.852 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.265 11.942 4.224 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.782 11.117 2.734 1.00 0.00 H new ATOM 235 N VAL A 18 -8.163 11.304 6.388 1.00 0.00 N ATOM 236 CA VAL A 18 -9.452 11.369 7.066 1.00 0.00 C ATOM 237 C VAL A 18 -10.597 11.437 6.062 1.00 0.00 C ATOM 238 O VAL A 18 -11.720 11.025 6.357 1.00 0.00 O ATOM 239 CB VAL A 18 -9.533 12.588 8.003 1.00 0.00 C ATOM 240 CG1 VAL A 18 -9.195 13.865 7.249 1.00 0.00 C ATOM 241 CG2 VAL A 18 -10.913 12.681 8.637 1.00 0.00 C ATOM 0 H VAL A 18 -7.455 11.932 6.768 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.544 10.459 7.658 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.800 12.462 8.800 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -9.258 14.716 7.928 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.184 13.794 6.848 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.901 14.002 6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.953 13.548 9.296 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.666 12.784 7.856 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.110 11.777 9.214 1.00 0.00 H new ATOM 251 N ASP A 19 -10.307 11.957 4.875 1.00 0.00 N ATOM 252 CA ASP A 19 -11.313 12.078 3.826 1.00 0.00 C ATOM 253 C ASP A 19 -11.558 10.732 3.151 1.00 0.00 C ATOM 254 O ASP A 19 -12.684 10.413 2.771 1.00 0.00 O ATOM 255 CB ASP A 19 -10.874 13.111 2.786 1.00 0.00 C ATOM 256 CG ASP A 19 -12.026 13.588 1.923 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.525 12.788 1.106 1.00 0.00 O ATOM 258 OD2 ASP A 19 -12.428 14.763 2.065 1.00 0.00 O ATOM 0 H ASP A 19 -9.383 12.302 4.615 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.244 12.409 4.286 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.426 13.965 3.293 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.103 12.677 2.150 1.00 0.00 H new ATOM 263 N GLY A 20 -10.495 9.947 3.005 1.00 0.00 N ATOM 264 CA GLY A 20 -10.616 8.646 2.374 1.00 0.00 C ATOM 265 C GLY A 20 -9.995 8.610 0.992 1.00 0.00 C ATOM 266 O GLY A 20 -10.513 7.953 0.089 1.00 0.00 O ATOM 0 H GLY A 20 -9.553 10.189 3.312 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.138 7.895 3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.670 8.377 2.302 1.00 0.00 H new ATOM 270 N ILE A 21 -8.885 9.320 0.826 1.00 0.00 N ATOM 271 CA ILE A 21 -8.193 9.368 -0.457 1.00 0.00 C ATOM 272 C ILE A 21 -6.964 8.467 -0.453 1.00 0.00 C ATOM 273 O ILE A 21 -6.209 8.409 0.519 1.00 0.00 O ATOM 274 CB ILE A 21 -7.763 10.804 -0.812 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.986 11.720 -0.896 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.994 10.817 -2.124 1.00 0.00 C ATOM 277 CD1 ILE A 21 -8.637 13.191 -0.945 1.00 0.00 C ATOM 0 H ILE A 21 -8.445 9.870 1.563 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.898 9.013 -1.209 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.107 11.176 -0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.563 11.462 -1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -9.628 11.536 -0.034 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.697 11.838 -2.362 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.105 10.193 -2.031 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.628 10.429 -2.921 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -9.552 13.780 -1.004 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.086 13.465 -0.045 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.021 13.390 -1.822 1.00 0.00 H new ATOM 289 N PRO A 22 -6.754 7.747 -1.565 1.00 0.00 N ATOM 290 CA PRO A 22 -5.615 6.837 -1.716 1.00 0.00 C ATOM 291 C PRO A 22 -4.289 7.581 -1.830 1.00 0.00 C ATOM 292 O PRO A 22 -3.956 8.116 -2.888 1.00 0.00 O ATOM 293 CB PRO A 22 -5.925 6.092 -3.017 1.00 0.00 C ATOM 294 CG PRO A 22 -6.801 7.021 -3.785 1.00 0.00 C ATOM 295 CD PRO A 22 -7.613 7.766 -2.760 1.00 0.00 C ATOM 0 HA PRO A 22 -5.499 6.183 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.013 5.861 -3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.428 5.145 -2.821 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.208 7.708 -4.388 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.447 6.472 -4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.830 8.784 -3.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.570 7.279 -2.574 1.00 0.00 H new ATOM 303 N TYR A 23 -3.537 7.611 -0.736 1.00 0.00 N ATOM 304 CA TYR A 23 -2.248 8.293 -0.713 1.00 0.00 C ATOM 305 C TYR A 23 -1.184 7.425 -0.049 1.00 0.00 C ATOM 306 O TYR A 23 -1.487 6.610 0.823 1.00 0.00 O ATOM 307 CB TYR A 23 -2.366 9.628 0.024 1.00 0.00 C ATOM 308 CG TYR A 23 -2.265 9.500 1.527 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.170 8.723 2.240 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.265 10.157 2.234 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.082 8.604 3.614 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.169 10.043 3.608 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.080 9.266 4.293 1.00 0.00 C ATOM 314 OH TYR A 23 -1.989 9.149 5.661 1.00 0.00 O ATOM 0 H TYR A 23 -3.797 7.171 0.147 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.947 8.480 -1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.583 10.299 -0.329 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.320 10.091 -0.230 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.955 8.203 1.711 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.551 10.767 1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.794 7.996 4.153 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.385 10.559 4.142 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.229 9.676 5.985 1.00 0.00 H new ATOM 324 N PHE A 24 0.064 7.606 -0.467 1.00 0.00 N ATOM 325 CA PHE A 24 1.175 6.839 0.086 1.00 0.00 C ATOM 326 C PHE A 24 2.066 7.722 0.955 1.00 0.00 C ATOM 327 O PHE A 24 2.332 8.876 0.619 1.00 0.00 O ATOM 328 CB PHE A 24 2.001 6.213 -1.040 1.00 0.00 C ATOM 329 CG PHE A 24 1.176 5.447 -2.034 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.848 4.120 -1.806 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.729 6.053 -3.197 1.00 0.00 C ATOM 332 CE1 PHE A 24 0.089 3.412 -2.719 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.031 5.350 -4.113 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.350 4.027 -3.874 1.00 0.00 C ATOM 0 H PHE A 24 0.332 8.277 -1.187 1.00 0.00 H new ATOM 0 HA PHE A 24 0.762 6.045 0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.545 7.000 -1.562 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.745 5.545 -0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.189 3.633 -0.904 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.977 7.086 -3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.160 2.379 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.375 5.834 -5.015 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.942 3.475 -4.590 1.00 0.00 H new ATOM 344 N VAL A 25 2.522 7.171 2.075 1.00 0.00 N ATOM 345 CA VAL A 25 3.384 7.906 2.993 1.00 0.00 C ATOM 346 C VAL A 25 4.756 7.253 3.102 1.00 0.00 C ATOM 347 O VAL A 25 4.867 6.047 3.322 1.00 0.00 O ATOM 348 CB VAL A 25 2.758 7.998 4.397 1.00 0.00 C ATOM 349 CG1 VAL A 25 3.577 8.921 5.288 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.315 8.471 4.309 1.00 0.00 C ATOM 0 H VAL A 25 2.309 6.218 2.369 1.00 0.00 H new ATOM 0 HA VAL A 25 3.496 8.911 2.586 1.00 0.00 H new ATOM 0 HB VAL A 25 2.763 7.003 4.843 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.119 8.974 6.276 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.592 8.533 5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.607 9.918 4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.890 8.530 5.311 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.283 9.456 3.843 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.737 7.767 3.710 1.00 0.00 H new ATOM 360 N ASP A 26 5.802 8.058 2.946 1.00 0.00 N ATOM 361 CA ASP A 26 7.171 7.559 3.029 1.00 0.00 C ATOM 362 C ASP A 26 7.751 7.791 4.421 1.00 0.00 C ATOM 363 O ASP A 26 7.662 8.892 4.966 1.00 0.00 O ATOM 364 CB ASP A 26 8.048 8.238 1.976 1.00 0.00 C ATOM 365 CG ASP A 26 9.179 7.347 1.503 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.856 6.741 2.359 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.386 7.255 0.274 1.00 0.00 O ATOM 0 H ASP A 26 5.728 9.058 2.761 1.00 0.00 H new ATOM 0 HA ASP A 26 7.153 6.486 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.432 8.522 1.123 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.462 9.157 2.390 1.00 0.00 H new ATOM 372 N HIS A 27 8.345 6.748 4.990 1.00 0.00 N ATOM 373 CA HIS A 27 8.940 6.837 6.319 1.00 0.00 C ATOM 374 C HIS A 27 10.392 7.296 6.234 1.00 0.00 C ATOM 375 O HIS A 27 10.812 8.197 6.959 1.00 0.00 O ATOM 376 CB HIS A 27 8.860 5.486 7.030 1.00 0.00 C ATOM 377 CG HIS A 27 7.468 5.097 7.422 1.00 0.00 C ATOM 378 ND1 HIS A 27 6.874 5.510 8.597 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.551 4.329 6.789 1.00 0.00 C ATOM 380 CE1 HIS A 27 5.653 5.011 8.669 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.432 4.291 7.584 1.00 0.00 N ATOM 0 H HIS A 27 8.428 5.831 4.552 1.00 0.00 H new ATOM 0 HA HIS A 27 8.377 7.573 6.893 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.273 4.717 6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.485 5.517 7.923 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.676 3.837 5.836 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.954 5.166 9.478 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.570 3.788 7.371 1.00 0.00 H new ATOM 389 N ASN A 28 11.153 6.670 5.343 1.00 0.00 N ATOM 390 CA ASN A 28 12.560 7.013 5.165 1.00 0.00 C ATOM 391 C ASN A 28 12.709 8.432 4.624 1.00 0.00 C ATOM 392 O ASN A 28 13.430 9.252 5.192 1.00 0.00 O ATOM 393 CB ASN A 28 13.232 6.020 4.215 1.00 0.00 C ATOM 394 CG ASN A 28 13.285 4.617 4.787 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.284 4.214 5.383 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.205 3.864 4.609 1.00 0.00 N ATOM 0 H ASN A 28 10.820 5.923 4.733 1.00 0.00 H new ATOM 0 HA ASN A 28 13.047 6.961 6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.691 6.003 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.245 6.359 3.997 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.182 2.911 4.973 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.399 4.239 4.109 1.00 0.00 H new ATOM 403 N ARG A 29 12.021 8.714 3.522 1.00 0.00 N ATOM 404 CA ARG A 29 12.078 10.033 2.903 1.00 0.00 C ATOM 405 C ARG A 29 11.244 11.039 3.692 1.00 0.00 C ATOM 406 O ARG A 29 11.502 12.243 3.649 1.00 0.00 O ATOM 407 CB ARG A 29 11.580 9.965 1.459 1.00 0.00 C ATOM 408 CG ARG A 29 12.680 9.673 0.450 1.00 0.00 C ATOM 409 CD ARG A 29 13.623 10.857 0.297 1.00 0.00 C ATOM 410 NE ARG A 29 13.157 11.801 -0.716 1.00 0.00 N ATOM 411 CZ ARG A 29 13.371 11.647 -2.017 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.040 10.592 -2.463 1.00 0.00 N ATOM 413 NH2 ARG A 29 12.916 12.549 -2.877 1.00 0.00 N ATOM 0 H ARG A 29 11.418 8.047 3.040 1.00 0.00 H new ATOM 0 HA ARG A 29 13.117 10.364 2.906 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.814 9.193 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.105 10.912 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 29 13.244 8.796 0.768 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.235 9.433 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.719 11.370 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.616 10.497 0.028 1.00 0.00 H new ATOM 0 HE ARG A 29 12.639 12.623 -0.407 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.392 9.896 -1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.203 10.477 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.401 13.362 -2.539 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.081 12.430 -3.876 1.00 0.00 H new ATOM 427 N ARG A 30 10.245 10.538 4.410 1.00 0.00 N ATOM 428 CA ARG A 30 9.372 11.393 5.207 1.00 0.00 C ATOM 429 C ARG A 30 8.613 12.373 4.318 1.00 0.00 C ATOM 430 O ARG A 30 8.509 13.560 4.631 1.00 0.00 O ATOM 431 CB ARG A 30 10.188 12.159 6.250 1.00 0.00 C ATOM 432 CG ARG A 30 10.497 11.348 7.498 1.00 0.00 C ATOM 433 CD ARG A 30 10.686 12.245 8.711 1.00 0.00 C ATOM 434 NE ARG A 30 11.864 13.098 8.584 1.00 0.00 N ATOM 435 CZ ARG A 30 12.081 14.170 9.338 1.00 0.00 C ATOM 436 NH1 ARG A 30 11.203 14.517 10.269 1.00 0.00 N ATOM 437 NH2 ARG A 30 13.177 14.896 9.162 1.00 0.00 N ATOM 0 H ARG A 30 10.019 9.544 4.457 1.00 0.00 H new ATOM 0 HA ARG A 30 8.648 10.757 5.717 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.125 12.485 5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.642 13.058 6.537 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.686 10.645 7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.399 10.758 7.336 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.801 12.867 8.843 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.779 11.629 9.606 1.00 0.00 H new ATOM 0 HE ARG A 30 12.559 12.858 7.877 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.359 13.961 10.407 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.371 15.340 10.847 1.00 0.00 H new ATOM 0 HH21 ARG A 30 13.855 14.631 8.447 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.342 15.719 9.742 1.00 0.00 H new ATOM 451 N THR A 31 8.084 11.869 3.207 1.00 0.00 N ATOM 452 CA THR A 31 7.336 12.700 2.272 1.00 0.00 C ATOM 453 C THR A 31 6.120 11.958 1.729 1.00 0.00 C ATOM 454 O THR A 31 5.995 10.744 1.894 1.00 0.00 O ATOM 455 CB THR A 31 8.217 13.150 1.092 1.00 0.00 C ATOM 456 OG1 THR A 31 7.549 14.173 0.345 1.00 0.00 O ATOM 457 CG2 THR A 31 8.539 11.977 0.179 1.00 0.00 C ATOM 0 H THR A 31 8.160 10.889 2.933 1.00 0.00 H new ATOM 0 HA THR A 31 7.005 13.579 2.825 1.00 0.00 H new ATOM 0 HB THR A 31 9.151 13.544 1.493 1.00 0.00 H new ATOM 0 HG1 THR A 31 8.116 14.455 -0.403 1.00 0.00 H new ATOM 0 HG21 THR A 31 9.162 12.319 -0.647 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.073 11.212 0.743 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.613 11.557 -0.215 1.00 0.00 H new ATOM 465 N THR A 32 5.223 12.696 1.081 1.00 0.00 N ATOM 466 CA THR A 32 4.016 12.108 0.513 1.00 0.00 C ATOM 467 C THR A 32 3.646 12.777 -0.806 1.00 0.00 C ATOM 468 O THR A 32 3.857 13.976 -0.987 1.00 0.00 O ATOM 469 CB THR A 32 2.826 12.222 1.485 1.00 0.00 C ATOM 470 OG1 THR A 32 3.217 11.789 2.792 1.00 0.00 O ATOM 471 CG2 THR A 32 1.649 11.389 1.000 1.00 0.00 C ATOM 0 H THR A 32 5.310 13.702 0.937 1.00 0.00 H new ATOM 0 HA THR A 32 4.231 11.054 0.334 1.00 0.00 H new ATOM 0 HB THR A 32 2.519 13.267 1.526 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.455 11.866 3.404 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.821 11.485 1.702 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.334 11.741 0.018 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.947 10.343 0.932 1.00 0.00 H new ATOM 479 N THR A 33 3.094 11.992 -1.727 1.00 0.00 N ATOM 480 CA THR A 33 2.695 12.507 -3.030 1.00 0.00 C ATOM 481 C THR A 33 1.317 11.992 -3.427 1.00 0.00 C ATOM 482 O THR A 33 1.001 10.820 -3.227 1.00 0.00 O ATOM 483 CB THR A 33 3.710 12.120 -4.121 1.00 0.00 C ATOM 484 OG1 THR A 33 3.226 12.527 -5.407 1.00 0.00 O ATOM 485 CG2 THR A 33 3.959 10.619 -4.121 1.00 0.00 C ATOM 0 H THR A 33 2.913 10.997 -1.594 1.00 0.00 H new ATOM 0 HA THR A 33 2.662 13.593 -2.944 1.00 0.00 H new ATOM 0 HB THR A 33 4.650 12.629 -3.908 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.878 12.279 -6.095 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.679 10.370 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.354 10.316 -3.151 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.022 10.095 -4.312 1.00 0.00 H new ATOM 493 N TYR A 34 0.499 12.876 -3.990 1.00 0.00 N ATOM 494 CA TYR A 34 -0.846 12.509 -4.414 1.00 0.00 C ATOM 495 C TYR A 34 -0.803 11.490 -5.549 1.00 0.00 C ATOM 496 O TYR A 34 -1.621 10.573 -5.606 1.00 0.00 O ATOM 497 CB TYR A 34 -1.619 13.752 -4.860 1.00 0.00 C ATOM 498 CG TYR A 34 -2.202 14.547 -3.713 1.00 0.00 C ATOM 499 CD1 TYR A 34 -2.924 13.920 -2.704 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.030 15.923 -3.637 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.458 14.642 -1.655 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.561 16.653 -2.591 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.273 16.009 -1.603 1.00 0.00 C ATOM 504 OH TYR A 34 -3.803 16.731 -0.558 1.00 0.00 O ATOM 0 H TYR A 34 0.745 13.851 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.356 12.056 -3.564 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -0.954 14.396 -5.436 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.426 13.448 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.070 12.851 -2.741 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.471 16.431 -4.409 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.017 14.140 -0.879 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.419 17.723 -2.548 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.582 17.679 -0.670 1.00 0.00 H new ATOM 514 N ILE A 35 0.160 11.659 -6.449 1.00 0.00 N ATOM 515 CA ILE A 35 0.314 10.753 -7.581 1.00 0.00 C ATOM 516 C ILE A 35 0.984 9.451 -7.157 1.00 0.00 C ATOM 517 O ILE A 35 2.011 9.462 -6.478 1.00 0.00 O ATOM 518 CB ILE A 35 1.138 11.399 -8.710 1.00 0.00 C ATOM 519 CG1 ILE A 35 0.520 12.736 -9.124 1.00 0.00 C ATOM 520 CG2 ILE A 35 1.229 10.459 -9.903 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.783 12.591 -9.879 1.00 0.00 C ATOM 0 H ILE A 35 0.845 12.414 -6.416 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.688 10.538 -7.952 1.00 0.00 H new ATOM 0 HB ILE A 35 2.146 11.586 -8.341 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.349 13.340 -8.233 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.232 13.279 -9.745 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.814 10.929 -10.693 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.711 9.530 -9.598 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.227 10.243 -10.273 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.164 13.578 -10.141 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.614 12.014 -10.789 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.511 12.076 -9.253 1.00 0.00 H new ATOM 533 N ASP A 36 0.397 8.330 -7.563 1.00 0.00 N ATOM 534 CA ASP A 36 0.939 7.019 -7.228 1.00 0.00 C ATOM 535 C ASP A 36 2.373 6.880 -7.728 1.00 0.00 C ATOM 536 O ASP A 36 2.714 7.296 -8.835 1.00 0.00 O ATOM 537 CB ASP A 36 0.067 5.915 -7.828 1.00 0.00 C ATOM 538 CG ASP A 36 0.671 4.536 -7.646 1.00 0.00 C ATOM 539 OD1 ASP A 36 0.460 3.933 -6.573 1.00 0.00 O ATOM 540 OD2 ASP A 36 1.357 4.062 -8.576 1.00 0.00 O ATOM 0 H ASP A 36 -0.454 8.304 -8.125 1.00 0.00 H new ATOM 0 HA ASP A 36 0.941 6.920 -6.142 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.918 5.941 -7.363 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.077 6.108 -8.891 1.00 0.00 H new ATOM 545 N PRO A 37 3.236 6.281 -6.893 1.00 0.00 N ATOM 546 CA PRO A 37 4.648 6.073 -7.229 1.00 0.00 C ATOM 547 C PRO A 37 4.835 5.032 -8.326 1.00 0.00 C ATOM 548 O PRO A 37 5.520 5.280 -9.320 1.00 0.00 O ATOM 549 CB PRO A 37 5.256 5.580 -5.913 1.00 0.00 C ATOM 550 CG PRO A 37 4.116 4.964 -5.177 1.00 0.00 C ATOM 551 CD PRO A 37 2.899 5.760 -5.558 1.00 0.00 C ATOM 0 HA PRO A 37 5.113 6.979 -7.616 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.050 4.855 -6.091 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.695 6.402 -5.347 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.997 3.915 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.283 4.997 -4.100 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.004 5.138 -5.584 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.708 6.565 -4.849 1.00 0.00 H new ATOM 559 N ARG A 38 4.224 3.867 -8.141 1.00 0.00 N ATOM 560 CA ARG A 38 4.325 2.788 -9.117 1.00 0.00 C ATOM 561 C ARG A 38 4.132 3.317 -10.535 1.00 0.00 C ATOM 562 O ARG A 38 5.050 3.275 -11.355 1.00 0.00 O ATOM 563 CB ARG A 38 3.286 1.704 -8.819 1.00 0.00 C ATOM 564 CG ARG A 38 3.371 1.151 -7.406 1.00 0.00 C ATOM 565 CD ARG A 38 2.218 0.206 -7.107 1.00 0.00 C ATOM 566 NE ARG A 38 0.940 0.909 -7.029 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.237 0.313 -7.178 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.299 -0.992 -7.410 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.356 1.020 -7.092 1.00 0.00 N ATOM 0 H ARG A 38 3.654 3.646 -7.325 1.00 0.00 H new ATOM 0 HA ARG A 38 5.323 2.356 -9.042 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.289 2.114 -8.980 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.413 0.886 -9.528 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.317 0.625 -7.276 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.363 1.974 -6.691 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.165 -0.558 -7.883 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.406 -0.309 -6.165 1.00 0.00 H new ATOM 0 HE ARG A 38 0.952 1.913 -6.850 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.559 -1.540 -7.474 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.205 -1.447 -7.524 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.313 2.023 -6.911 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.260 0.561 -7.207 1.00 0.00 H new ATOM 583 N THR A 39 2.932 3.814 -10.818 1.00 0.00 N ATOM 584 CA THR A 39 2.618 4.350 -12.136 1.00 0.00 C ATOM 585 C THR A 39 3.753 5.220 -12.661 1.00 0.00 C ATOM 586 O THR A 39 4.004 5.272 -13.864 1.00 0.00 O ATOM 587 CB THR A 39 1.320 5.178 -12.112 1.00 0.00 C ATOM 588 OG1 THR A 39 0.983 5.602 -13.437 1.00 0.00 O ATOM 589 CG2 THR A 39 1.471 6.393 -11.208 1.00 0.00 C ATOM 0 H THR A 39 2.161 3.856 -10.151 1.00 0.00 H new ATOM 0 HA THR A 39 2.482 3.496 -12.799 1.00 0.00 H new ATOM 0 HB THR A 39 0.521 4.549 -11.720 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.156 6.126 -13.412 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.542 6.963 -11.206 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.698 6.066 -10.193 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.282 7.022 -11.576 1.00 0.00 H new ATOM 597 N GLY A 40 4.439 5.904 -11.750 1.00 0.00 N ATOM 598 CA GLY A 40 5.541 6.764 -12.140 1.00 0.00 C ATOM 599 C GLY A 40 6.890 6.192 -11.749 1.00 0.00 C ATOM 600 O GLY A 40 7.928 6.797 -12.014 1.00 0.00 O ATOM 0 H GLY A 40 4.251 5.878 -10.748 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.514 6.917 -13.219 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.416 7.742 -11.676 1.00 0.00 H new TER 604 GLY A 40