USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 -112:sc= -0.526 (180deg=-5.57!) 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= -0.308 X(o=-0.31,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.134 USER MOD Single : A 32 THR OG1 : rot 30:sc= 0.0508 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 -10.906 -5.018 7.624 1.00 0.00 N ATOM 2 CA GLY A 1 -10.545 -4.739 6.247 1.00 0.00 C ATOM 3 C GLY A 1 -9.515 -5.712 5.709 1.00 0.00 C ATOM 4 O GLY A 1 -9.684 -6.927 5.817 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.612 -4.325 7.945 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.305 -5.976 7.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.060 -4.953 8.225 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.439 -4.780 5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.154 -3.724 6.176 1.00 0.00 H new ATOM 8 N SER A 2 -8.446 -5.179 5.126 1.00 0.00 N ATOM 9 CA SER A 2 -7.387 -6.010 4.564 1.00 0.00 C ATOM 10 C SER A 2 -6.023 -5.587 5.101 1.00 0.00 C ATOM 11 O SER A 2 -5.630 -4.427 4.983 1.00 0.00 O ATOM 12 CB SER A 2 -7.398 -5.922 3.036 1.00 0.00 C ATOM 13 OG SER A 2 -8.537 -6.569 2.497 1.00 0.00 O ATOM 0 H SER A 2 -8.290 -4.176 5.030 1.00 0.00 H new ATOM 0 HA SER A 2 -7.571 -7.042 4.862 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.390 -4.876 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.493 -6.379 2.636 1.00 0.00 H new ATOM 0 HG SER A 2 -8.522 -6.497 1.520 1.00 0.00 H new ATOM 19 N SER A 3 -5.305 -6.538 5.689 1.00 0.00 N ATOM 20 CA SER A 3 -3.985 -6.265 6.248 1.00 0.00 C ATOM 21 C SER A 3 -2.893 -6.539 5.218 1.00 0.00 C ATOM 22 O SER A 3 -3.005 -7.458 4.407 1.00 0.00 O ATOM 23 CB SER A 3 -3.751 -7.116 7.496 1.00 0.00 C ATOM 24 OG SER A 3 -3.591 -8.483 7.160 1.00 0.00 O ATOM 0 H SER A 3 -5.614 -7.505 5.791 1.00 0.00 H new ATOM 0 HA SER A 3 -3.944 -5.211 6.524 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.864 -6.761 8.020 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.592 -7.003 8.180 1.00 0.00 H new ATOM 0 HG SER A 3 -3.441 -9.005 7.976 1.00 0.00 H new ATOM 30 N GLY A 4 -1.835 -5.735 5.258 1.00 0.00 N ATOM 31 CA GLY A 4 -0.738 -5.906 4.325 1.00 0.00 C ATOM 32 C GLY A 4 -0.870 -5.016 3.105 1.00 0.00 C ATOM 33 O GLY A 4 -1.962 -4.545 2.788 1.00 0.00 O ATOM 0 H GLY A 4 -1.718 -4.968 5.920 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.202 -5.687 4.831 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.694 -6.948 4.008 1.00 0.00 H new ATOM 37 N SER A 5 0.245 -4.784 2.420 1.00 0.00 N ATOM 38 CA SER A 5 0.250 -3.940 1.230 1.00 0.00 C ATOM 39 C SER A 5 0.243 -4.789 -0.038 1.00 0.00 C ATOM 40 O SER A 5 0.680 -5.939 -0.030 1.00 0.00 O ATOM 41 CB SER A 5 1.474 -3.022 1.236 1.00 0.00 C ATOM 42 OG SER A 5 2.674 -3.771 1.305 1.00 0.00 O ATOM 0 H SER A 5 1.157 -5.168 2.668 1.00 0.00 H new ATOM 0 HA SER A 5 -0.653 -3.330 1.243 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.476 -2.408 0.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.417 -2.341 2.085 1.00 0.00 H new ATOM 0 HG SER A 5 3.441 -3.161 1.306 1.00 0.00 H new ATOM 48 N SER A 6 -0.257 -4.211 -1.126 1.00 0.00 N ATOM 49 CA SER A 6 -0.325 -4.915 -2.401 1.00 0.00 C ATOM 50 C SER A 6 1.069 -5.305 -2.882 1.00 0.00 C ATOM 51 O SER A 6 1.368 -6.484 -3.063 1.00 0.00 O ATOM 52 CB SER A 6 -1.014 -4.042 -3.453 1.00 0.00 C ATOM 53 OG SER A 6 -2.385 -3.861 -3.146 1.00 0.00 O ATOM 0 H SER A 6 -0.620 -3.258 -1.150 1.00 0.00 H new ATOM 0 HA SER A 6 -0.907 -5.825 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.519 -3.072 -3.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.916 -4.505 -4.435 1.00 0.00 H new ATOM 0 HG SER A 6 -2.802 -3.299 -3.832 1.00 0.00 H new ATOM 59 N GLY A 7 1.920 -4.304 -3.087 1.00 0.00 N ATOM 60 CA GLY A 7 3.272 -4.560 -3.546 1.00 0.00 C ATOM 61 C GLY A 7 4.077 -3.288 -3.719 1.00 0.00 C ATOM 62 O GLY A 7 4.767 -3.114 -4.724 1.00 0.00 O ATOM 0 H GLY A 7 1.696 -3.319 -2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.777 -5.212 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.235 -5.095 -4.495 1.00 0.00 H new ATOM 66 N LEU A 8 3.989 -2.396 -2.739 1.00 0.00 N ATOM 67 CA LEU A 8 4.715 -1.132 -2.787 1.00 0.00 C ATOM 68 C LEU A 8 6.166 -1.319 -2.357 1.00 0.00 C ATOM 69 O LEU A 8 6.498 -2.219 -1.584 1.00 0.00 O ATOM 70 CB LEU A 8 4.034 -0.096 -1.891 1.00 0.00 C ATOM 71 CG LEU A 8 2.729 0.498 -2.421 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.833 0.927 -1.270 1.00 0.00 C ATOM 73 CD2 LEU A 8 3.014 1.671 -3.346 1.00 0.00 C ATOM 0 H LEU A 8 3.422 -2.525 -1.901 1.00 0.00 H new ATOM 0 HA LEU A 8 4.705 -0.775 -3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.833 -0.558 -0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.736 0.719 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 8 2.208 -0.269 -2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.909 1.348 -1.666 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.601 0.063 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.346 1.679 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.073 2.081 -3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.557 2.442 -2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.616 1.332 -4.189 1.00 0.00 H new ATOM 85 N PRO A 9 7.052 -0.450 -2.866 1.00 0.00 N ATOM 86 CA PRO A 9 8.482 -0.498 -2.546 1.00 0.00 C ATOM 87 C PRO A 9 8.766 -0.095 -1.102 1.00 0.00 C ATOM 88 O PRO A 9 7.889 0.417 -0.407 1.00 0.00 O ATOM 89 CB PRO A 9 9.096 0.514 -3.515 1.00 0.00 C ATOM 90 CG PRO A 9 7.988 1.462 -3.826 1.00 0.00 C ATOM 91 CD PRO A 9 6.726 0.647 -3.793 1.00 0.00 C ATOM 0 HA PRO A 9 8.889 -1.504 -2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.944 1.030 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.464 0.025 -4.417 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.950 2.271 -3.096 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.130 1.922 -4.804 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.878 1.233 -3.439 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.464 0.272 -4.782 1.00 0.00 H new ATOM 99 N GLU A 10 9.998 -0.327 -0.660 1.00 0.00 N ATOM 100 CA GLU A 10 10.396 0.013 0.701 1.00 0.00 C ATOM 101 C GLU A 10 10.133 1.487 0.993 1.00 0.00 C ATOM 102 O GLU A 10 10.275 2.339 0.117 1.00 0.00 O ATOM 103 CB GLU A 10 11.878 -0.305 0.916 1.00 0.00 C ATOM 104 CG GLU A 10 12.812 0.549 0.074 1.00 0.00 C ATOM 105 CD GLU A 10 13.148 1.871 0.736 1.00 0.00 C ATOM 106 OE1 GLU A 10 13.589 1.854 1.903 1.00 0.00 O ATOM 107 OE2 GLU A 10 12.970 2.922 0.085 1.00 0.00 O ATOM 0 H GLU A 10 10.737 -0.748 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 10 9.799 -0.587 1.388 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.122 -0.165 1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.053 -1.356 0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.733 -0.003 -0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.350 0.739 -0.895 1.00 0.00 H new ATOM 114 N GLY A 11 9.748 1.779 2.232 1.00 0.00 N ATOM 115 CA GLY A 11 9.470 3.150 2.618 1.00 0.00 C ATOM 116 C GLY A 11 8.096 3.611 2.173 1.00 0.00 C ATOM 117 O GLY A 11 7.374 4.256 2.933 1.00 0.00 O ATOM 0 H GLY A 11 9.624 1.091 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.547 3.242 3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.227 3.806 2.188 1.00 0.00 H new ATOM 121 N TRP A 12 7.735 3.282 0.938 1.00 0.00 N ATOM 122 CA TRP A 12 6.439 3.667 0.392 1.00 0.00 C ATOM 123 C TRP A 12 5.316 2.861 1.036 1.00 0.00 C ATOM 124 O TRP A 12 5.260 1.640 0.900 1.00 0.00 O ATOM 125 CB TRP A 12 6.421 3.469 -1.124 1.00 0.00 C ATOM 126 CG TRP A 12 7.187 4.519 -1.869 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.491 4.452 -2.271 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.697 5.792 -2.302 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.841 5.609 -2.926 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.758 6.446 -2.959 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.465 6.444 -2.200 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.622 7.718 -3.509 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.331 7.706 -2.745 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.404 8.333 -3.394 1.00 0.00 C ATOM 0 H TRP A 12 8.322 2.749 0.296 1.00 0.00 H new ATOM 0 HA TRP A 12 6.278 4.722 0.615 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.837 2.490 -1.360 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.388 3.468 -1.471 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.150 3.614 -2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.759 5.811 -3.323 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.632 5.969 -1.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.448 8.202 -4.009 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.383 8.219 -2.670 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.267 9.320 -3.811 1.00 0.00 H new ATOM 145 N GLU A 13 4.422 3.554 1.736 1.00 0.00 N ATOM 146 CA GLU A 13 3.301 2.901 2.400 1.00 0.00 C ATOM 147 C GLU A 13 1.971 3.402 1.843 1.00 0.00 C ATOM 148 O GLU A 13 1.919 4.423 1.157 1.00 0.00 O ATOM 149 CB GLU A 13 3.360 3.148 3.909 1.00 0.00 C ATOM 150 CG GLU A 13 2.699 2.054 4.731 1.00 0.00 C ATOM 151 CD GLU A 13 3.145 0.664 4.319 1.00 0.00 C ATOM 152 OE1 GLU A 13 4.364 0.395 4.367 1.00 0.00 O ATOM 153 OE2 GLU A 13 2.277 -0.153 3.948 1.00 0.00 O ATOM 0 H GLU A 13 4.453 4.566 1.857 1.00 0.00 H new ATOM 0 HA GLU A 13 3.374 1.830 2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.403 3.240 4.213 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.878 4.100 4.132 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.929 2.208 5.785 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.617 2.130 4.627 1.00 0.00 H new ATOM 160 N MET A 14 0.899 2.676 2.145 1.00 0.00 N ATOM 161 CA MET A 14 -0.431 3.048 1.675 1.00 0.00 C ATOM 162 C MET A 14 -1.311 3.498 2.836 1.00 0.00 C ATOM 163 O MET A 14 -1.366 2.842 3.876 1.00 0.00 O ATOM 164 CB MET A 14 -1.085 1.871 0.949 1.00 0.00 C ATOM 165 CG MET A 14 -2.328 2.257 0.162 1.00 0.00 C ATOM 166 SD MET A 14 -2.713 1.080 -1.148 1.00 0.00 S ATOM 167 CE MET A 14 -3.215 2.189 -2.463 1.00 0.00 C ATOM 0 H MET A 14 0.925 1.828 2.712 1.00 0.00 H new ATOM 0 HA MET A 14 -0.325 3.881 0.980 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.359 1.425 0.270 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.350 1.106 1.679 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.177 2.328 0.842 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.185 3.246 -0.274 1.00 0.00 H new ATOM 0 HE1 MET A 14 -4.281 2.067 -2.655 1.00 0.00 H new ATOM 0 HE2 MET A 14 -3.015 3.219 -2.167 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.655 1.957 -3.369 1.00 0.00 H new ATOM 177 N ARG A 15 -1.999 4.620 2.651 1.00 0.00 N ATOM 178 CA ARG A 15 -2.875 5.158 3.684 1.00 0.00 C ATOM 179 C ARG A 15 -3.942 6.063 3.074 1.00 0.00 C ATOM 180 O ARG A 15 -3.873 6.418 1.898 1.00 0.00 O ATOM 181 CB ARG A 15 -2.061 5.937 4.719 1.00 0.00 C ATOM 182 CG ARG A 15 -0.973 5.111 5.386 1.00 0.00 C ATOM 183 CD ARG A 15 -0.376 5.838 6.581 1.00 0.00 C ATOM 184 NE ARG A 15 0.097 4.910 7.605 1.00 0.00 N ATOM 185 CZ ARG A 15 0.882 5.268 8.614 1.00 0.00 C ATOM 186 NH1 ARG A 15 1.280 6.527 8.735 1.00 0.00 N ATOM 187 NH2 ARG A 15 1.270 4.366 9.507 1.00 0.00 N ATOM 0 H ARG A 15 -1.966 5.174 1.795 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.370 4.322 4.177 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.604 6.800 4.235 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.735 6.321 5.485 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.386 4.156 5.709 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.187 4.890 4.663 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.452 6.464 6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.125 6.503 7.012 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.192 3.934 7.541 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.983 7.224 8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.883 6.799 9.511 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.965 3.397 9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.873 4.642 10.282 1.00 0.00 H new ATOM 201 N PHE A 16 -4.929 6.433 3.884 1.00 0.00 N ATOM 202 CA PHE A 16 -6.012 7.296 3.425 1.00 0.00 C ATOM 203 C PHE A 16 -6.341 8.358 4.469 1.00 0.00 C ATOM 204 O PHE A 16 -6.376 8.078 5.668 1.00 0.00 O ATOM 205 CB PHE A 16 -7.259 6.464 3.116 1.00 0.00 C ATOM 206 CG PHE A 16 -7.076 5.514 1.967 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.199 4.445 2.068 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.781 5.689 0.788 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.029 3.569 1.012 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.615 4.816 -0.272 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.739 3.755 -0.159 1.00 0.00 C ATOM 0 H PHE A 16 -5.001 6.149 4.861 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.683 7.797 2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.537 5.898 4.005 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.088 7.136 2.893 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.643 4.295 2.981 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.468 6.517 0.695 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.342 2.740 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.170 4.964 -1.187 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.609 3.071 -0.985 1.00 0.00 H new ATOM 221 N THR A 17 -6.582 9.581 4.005 1.00 0.00 N ATOM 222 CA THR A 17 -6.907 10.686 4.897 1.00 0.00 C ATOM 223 C THR A 17 -8.334 10.571 5.419 1.00 0.00 C ATOM 224 O THR A 17 -9.117 9.751 4.939 1.00 0.00 O ATOM 225 CB THR A 17 -6.738 12.046 4.191 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.851 12.287 3.323 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.446 12.083 3.391 1.00 0.00 C ATOM 0 H THR A 17 -6.558 9.830 3.016 1.00 0.00 H new ATOM 0 HA THR A 17 -6.212 10.630 5.735 1.00 0.00 H new ATOM 0 HB THR A 17 -6.696 12.825 4.953 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.738 13.153 2.879 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.349 13.052 2.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.599 11.927 4.060 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.462 11.296 2.637 1.00 0.00 H new ATOM 235 N VAL A 18 -8.668 11.398 6.406 1.00 0.00 N ATOM 236 CA VAL A 18 -10.003 11.389 6.991 1.00 0.00 C ATOM 237 C VAL A 18 -11.074 11.230 5.918 1.00 0.00 C ATOM 238 O VAL A 18 -12.022 10.462 6.082 1.00 0.00 O ATOM 239 CB VAL A 18 -10.276 12.681 7.786 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.191 13.895 6.874 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.633 12.609 8.468 1.00 0.00 C ATOM 0 H VAL A 18 -8.032 12.082 6.816 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.045 10.537 7.670 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.513 12.782 8.558 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.386 14.798 7.452 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.194 13.952 6.437 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.931 13.805 6.079 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.810 13.529 9.025 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.412 12.485 7.716 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.651 11.761 9.153 1.00 0.00 H new ATOM 251 N ASP A 19 -10.914 11.960 4.819 1.00 0.00 N ATOM 252 CA ASP A 19 -11.867 11.898 3.716 1.00 0.00 C ATOM 253 C ASP A 19 -11.810 10.540 3.025 1.00 0.00 C ATOM 254 O ASP A 19 -12.820 10.043 2.528 1.00 0.00 O ATOM 255 CB ASP A 19 -11.583 13.011 2.707 1.00 0.00 C ATOM 256 CG ASP A 19 -12.574 13.019 1.560 1.00 0.00 C ATOM 257 OD1 ASP A 19 -12.509 12.102 0.715 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.413 13.942 1.506 1.00 0.00 O ATOM 0 H ASP A 19 -10.135 12.601 4.668 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.868 12.035 4.124 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.612 13.975 3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.575 12.890 2.311 1.00 0.00 H new ATOM 263 N GLY A 20 -10.621 9.945 2.995 1.00 0.00 N ATOM 264 CA GLY A 20 -10.456 8.650 2.361 1.00 0.00 C ATOM 265 C GLY A 20 -9.781 8.751 1.007 1.00 0.00 C ATOM 266 O GLY A 20 -10.202 8.104 0.046 1.00 0.00 O ATOM 0 H GLY A 20 -9.770 10.337 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.866 8.003 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.432 8.179 2.243 1.00 0.00 H new ATOM 270 N ILE A 21 -8.732 9.563 0.929 1.00 0.00 N ATOM 271 CA ILE A 21 -7.999 9.746 -0.318 1.00 0.00 C ATOM 272 C ILE A 21 -6.844 8.757 -0.425 1.00 0.00 C ATOM 273 O ILE A 21 -6.056 8.581 0.505 1.00 0.00 O ATOM 274 CB ILE A 21 -7.447 11.179 -0.441 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.593 12.194 -0.426 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.623 11.321 -1.712 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.451 12.154 -1.671 1.00 0.00 C ATOM 0 H ILE A 21 -8.371 10.104 1.714 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.705 9.567 -1.129 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.800 11.378 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.221 12.008 0.445 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.179 13.196 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.240 12.339 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.789 10.620 -1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.250 11.106 -2.578 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.243 12.899 -1.591 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -8.835 12.370 -2.544 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -9.894 11.164 -1.776 1.00 0.00 H new ATOM 289 N PRO A 22 -6.737 8.096 -1.587 1.00 0.00 N ATOM 290 CA PRO A 22 -5.678 7.116 -1.846 1.00 0.00 C ATOM 291 C PRO A 22 -4.304 7.765 -1.976 1.00 0.00 C ATOM 292 O PRO A 22 -3.905 8.183 -3.063 1.00 0.00 O ATOM 293 CB PRO A 22 -6.099 6.483 -3.175 1.00 0.00 C ATOM 294 CG PRO A 22 -6.931 7.522 -3.843 1.00 0.00 C ATOM 295 CD PRO A 22 -7.640 8.257 -2.740 1.00 0.00 C ATOM 0 HA PRO A 22 -5.577 6.401 -1.030 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.232 6.221 -3.781 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.665 5.565 -3.015 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.311 8.201 -4.429 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.644 7.068 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.790 9.307 -2.989 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.624 7.832 -2.542 1.00 0.00 H new ATOM 303 N TYR A 23 -3.587 7.846 -0.862 1.00 0.00 N ATOM 304 CA TYR A 23 -2.258 8.446 -0.851 1.00 0.00 C ATOM 305 C TYR A 23 -1.237 7.502 -0.224 1.00 0.00 C ATOM 306 O TYR A 23 -1.599 6.549 0.467 1.00 0.00 O ATOM 307 CB TYR A 23 -2.280 9.771 -0.086 1.00 0.00 C ATOM 308 CG TYR A 23 -2.199 9.606 1.414 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.257 9.061 2.131 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.062 9.993 2.115 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.187 8.909 3.503 1.00 0.00 C ATOM 312 CE2 TYR A 23 -0.983 9.843 3.486 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.048 9.300 4.176 1.00 0.00 C ATOM 314 OH TYR A 23 -1.973 9.149 5.541 1.00 0.00 O ATOM 0 H TYR A 23 -3.903 7.504 0.045 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.965 8.634 -1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.446 10.388 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.195 10.309 -0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.149 8.751 1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.227 10.418 1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.020 8.486 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.093 10.149 4.015 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.104 9.472 5.859 1.00 0.00 H new ATOM 324 N PHE A 24 0.040 7.773 -0.469 1.00 0.00 N ATOM 325 CA PHE A 24 1.114 6.948 0.071 1.00 0.00 C ATOM 326 C PHE A 24 2.066 7.783 0.922 1.00 0.00 C ATOM 327 O PHE A 24 2.264 8.971 0.669 1.00 0.00 O ATOM 328 CB PHE A 24 1.887 6.272 -1.065 1.00 0.00 C ATOM 329 CG PHE A 24 1.016 5.461 -1.981 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.666 4.161 -1.655 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.550 5.998 -3.170 1.00 0.00 C ATOM 332 CE1 PHE A 24 -0.135 3.411 -2.497 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.252 5.255 -4.015 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.594 3.959 -3.679 1.00 0.00 C ATOM 0 H PHE A 24 0.357 8.558 -1.038 1.00 0.00 H new ATOM 0 HA PHE A 24 0.667 6.181 0.704 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.402 7.035 -1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.653 5.625 -0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.023 3.728 -0.732 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.817 7.009 -3.440 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.401 2.399 -2.231 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.611 5.687 -4.937 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.219 3.376 -4.339 1.00 0.00 H new ATOM 344 N VAL A 25 2.654 7.152 1.934 1.00 0.00 N ATOM 345 CA VAL A 25 3.586 7.835 2.823 1.00 0.00 C ATOM 346 C VAL A 25 4.959 7.173 2.794 1.00 0.00 C ATOM 347 O VAL A 25 5.074 5.953 2.913 1.00 0.00 O ATOM 348 CB VAL A 25 3.067 7.852 4.274 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.081 8.514 5.195 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.723 8.560 4.350 1.00 0.00 C ATOM 0 H VAL A 25 2.501 6.169 2.158 1.00 0.00 H new ATOM 0 HA VAL A 25 3.673 8.860 2.463 1.00 0.00 H new ATOM 0 HB VAL A 25 2.929 6.823 4.605 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.698 8.517 6.215 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.019 7.960 5.161 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.253 9.540 4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.371 8.563 5.382 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.832 9.587 4.001 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.001 8.038 3.722 1.00 0.00 H new ATOM 360 N ASP A 26 5.998 7.986 2.634 1.00 0.00 N ATOM 361 CA ASP A 26 7.365 7.480 2.591 1.00 0.00 C ATOM 362 C ASP A 26 8.028 7.588 3.960 1.00 0.00 C ATOM 363 O ASP A 26 8.106 8.672 4.540 1.00 0.00 O ATOM 364 CB ASP A 26 8.183 8.248 1.552 1.00 0.00 C ATOM 365 CG ASP A 26 9.280 7.402 0.937 1.00 0.00 C ATOM 366 OD1 ASP A 26 10.023 6.748 1.700 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.396 7.394 -0.305 1.00 0.00 O ATOM 0 H ASP A 26 5.919 8.998 2.532 1.00 0.00 H new ATOM 0 HA ASP A 26 7.328 6.428 2.308 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.520 8.606 0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.626 9.127 2.020 1.00 0.00 H new ATOM 372 N HIS A 27 8.504 6.458 4.472 1.00 0.00 N ATOM 373 CA HIS A 27 9.161 6.425 5.775 1.00 0.00 C ATOM 374 C HIS A 27 10.598 6.930 5.672 1.00 0.00 C ATOM 375 O HIS A 27 11.071 7.661 6.540 1.00 0.00 O ATOM 376 CB HIS A 27 9.147 5.005 6.341 1.00 0.00 C ATOM 377 CG HIS A 27 7.792 4.554 6.792 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.249 4.903 8.011 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.868 3.777 6.180 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.051 4.360 8.129 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.795 3.672 7.030 1.00 0.00 N ATOM 0 H HIS A 27 8.447 5.553 4.005 1.00 0.00 H new ATOM 0 HA HIS A 27 8.611 7.082 6.448 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.516 4.316 5.581 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.838 4.951 7.183 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.958 3.324 5.204 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.392 4.461 8.979 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.940 3.148 6.844 1.00 0.00 H new ATOM 389 N ASN A 28 11.284 6.535 4.604 1.00 0.00 N ATOM 390 CA ASN A 28 12.666 6.947 4.389 1.00 0.00 C ATOM 391 C ASN A 28 12.740 8.419 3.994 1.00 0.00 C ATOM 392 O ASN A 28 13.509 9.188 4.570 1.00 0.00 O ATOM 393 CB ASN A 28 13.314 6.083 3.305 1.00 0.00 C ATOM 394 CG ASN A 28 13.666 4.696 3.805 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.807 4.433 4.189 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.686 3.800 3.804 1.00 0.00 N ATOM 0 H ASN A 28 10.905 5.931 3.875 1.00 0.00 H new ATOM 0 HA ASN A 28 13.209 6.813 5.325 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.635 5.999 2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.216 6.576 2.943 1.00 0.00 H new ATOM 0 HD21 ASN A 28 12.863 2.850 4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 28 11.756 4.062 3.477 1.00 0.00 H new ATOM 403 N ARG A 29 11.934 8.803 3.010 1.00 0.00 N ATOM 404 CA ARG A 29 11.908 10.181 2.537 1.00 0.00 C ATOM 405 C ARG A 29 11.123 11.071 3.497 1.00 0.00 C ATOM 406 O ARG A 29 11.371 12.272 3.590 1.00 0.00 O ATOM 407 CB ARG A 29 11.292 10.253 1.139 1.00 0.00 C ATOM 408 CG ARG A 29 12.307 10.105 0.017 1.00 0.00 C ATOM 409 CD ARG A 29 13.199 11.331 -0.091 1.00 0.00 C ATOM 410 NE ARG A 29 14.434 11.047 -0.817 1.00 0.00 N ATOM 411 CZ ARG A 29 15.394 10.256 -0.353 1.00 0.00 C ATOM 412 NH1 ARG A 29 15.262 9.672 0.830 1.00 0.00 N ATOM 413 NH2 ARG A 29 16.489 10.046 -1.072 1.00 0.00 N ATOM 0 H ARG A 29 11.290 8.178 2.525 1.00 0.00 H new ATOM 0 HA ARG A 29 12.936 10.542 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.540 9.470 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.776 11.207 1.027 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.921 9.222 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.787 9.948 -0.928 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.657 12.130 -0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 29 13.441 11.692 0.908 1.00 0.00 H new ATOM 0 HE ARG A 29 14.566 11.480 -1.731 1.00 0.00 H new ATOM 0 HH11 ARG A 29 14.421 9.830 1.386 1.00 0.00 H new ATOM 0 HH12 ARG A 29 16.001 9.065 1.184 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.594 10.493 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 29 17.225 9.438 -0.714 1.00 0.00 H new ATOM 427 N ARG A 30 10.174 10.471 4.208 1.00 0.00 N ATOM 428 CA ARG A 30 9.350 11.208 5.159 1.00 0.00 C ATOM 429 C ARG A 30 8.530 12.281 4.451 1.00 0.00 C ATOM 430 O ARG A 30 8.431 13.415 4.920 1.00 0.00 O ATOM 431 CB ARG A 30 10.228 11.850 6.235 1.00 0.00 C ATOM 432 CG ARG A 30 10.609 10.899 7.358 1.00 0.00 C ATOM 433 CD ARG A 30 9.413 10.567 8.236 1.00 0.00 C ATOM 434 NE ARG A 30 8.975 11.716 9.023 1.00 0.00 N ATOM 435 CZ ARG A 30 8.085 12.604 8.594 1.00 0.00 C ATOM 436 NH1 ARG A 30 7.541 12.475 7.391 1.00 0.00 N ATOM 437 NH2 ARG A 30 7.737 13.624 9.369 1.00 0.00 N ATOM 0 H ARG A 30 9.957 9.477 4.144 1.00 0.00 H new ATOM 0 HA ARG A 30 8.665 10.503 5.630 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.137 12.232 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.702 12.706 6.658 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.018 9.981 6.936 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.395 11.348 7.966 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.590 10.221 7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.672 9.747 8.906 1.00 0.00 H new ATOM 0 HE ARG A 30 9.374 11.844 9.953 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.806 11.692 6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.858 13.158 7.064 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.153 13.726 10.295 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.054 14.305 9.039 1.00 0.00 H new ATOM 451 N THR A 31 7.941 11.915 3.316 1.00 0.00 N ATOM 452 CA THR A 31 7.130 12.846 2.541 1.00 0.00 C ATOM 453 C THR A 31 5.781 12.233 2.183 1.00 0.00 C ATOM 454 O THR A 31 5.575 11.027 2.329 1.00 0.00 O ATOM 455 CB THR A 31 7.847 13.272 1.246 1.00 0.00 C ATOM 456 OG1 THR A 31 7.131 14.343 0.619 1.00 0.00 O ATOM 457 CG2 THR A 31 7.964 12.101 0.282 1.00 0.00 C ATOM 0 H THR A 31 8.011 10.980 2.913 1.00 0.00 H new ATOM 0 HA THR A 31 6.973 13.725 3.166 1.00 0.00 H new ATOM 0 HB THR A 31 8.850 13.609 1.506 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.594 14.609 -0.203 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.474 12.426 -0.625 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.534 11.299 0.751 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.968 11.738 0.028 1.00 0.00 H new ATOM 465 N THR A 32 4.861 13.070 1.713 1.00 0.00 N ATOM 466 CA THR A 32 3.531 12.612 1.335 1.00 0.00 C ATOM 467 C THR A 32 3.138 13.139 -0.040 1.00 0.00 C ATOM 468 O THR A 32 3.176 14.345 -0.288 1.00 0.00 O ATOM 469 CB THR A 32 2.472 13.050 2.363 1.00 0.00 C ATOM 470 OG1 THR A 32 2.641 14.437 2.680 1.00 0.00 O ATOM 471 CG2 THR A 32 2.573 12.218 3.633 1.00 0.00 C ATOM 0 H THR A 32 5.014 14.070 1.585 1.00 0.00 H new ATOM 0 HA THR A 32 3.569 11.523 1.306 1.00 0.00 H new ATOM 0 HB THR A 32 1.486 12.895 1.924 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.013 14.907 1.904 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.815 12.546 4.344 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.415 11.167 3.393 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.562 12.345 4.073 1.00 0.00 H new ATOM 479 N THR A 33 2.757 12.229 -0.932 1.00 0.00 N ATOM 480 CA THR A 33 2.356 12.604 -2.282 1.00 0.00 C ATOM 481 C THR A 33 1.135 11.812 -2.733 1.00 0.00 C ATOM 482 O THR A 33 0.966 10.650 -2.363 1.00 0.00 O ATOM 483 CB THR A 33 3.500 12.380 -3.290 1.00 0.00 C ATOM 484 OG1 THR A 33 3.130 12.896 -4.574 1.00 0.00 O ATOM 485 CG2 THR A 33 3.833 10.900 -3.409 1.00 0.00 C ATOM 0 H THR A 33 2.718 11.227 -0.743 1.00 0.00 H new ATOM 0 HA THR A 33 2.107 13.665 -2.255 1.00 0.00 H new ATOM 0 HB THR A 33 4.383 12.907 -2.928 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.863 12.751 -5.208 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.643 10.766 -4.126 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.142 10.517 -2.436 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.953 10.355 -3.750 1.00 0.00 H new ATOM 493 N TYR A 34 0.286 12.447 -3.533 1.00 0.00 N ATOM 494 CA TYR A 34 -0.923 11.802 -4.032 1.00 0.00 C ATOM 495 C TYR A 34 -0.590 10.806 -5.139 1.00 0.00 C ATOM 496 O TYR A 34 -1.209 9.746 -5.242 1.00 0.00 O ATOM 497 CB TYR A 34 -1.908 12.849 -4.553 1.00 0.00 C ATOM 498 CG TYR A 34 -2.393 13.807 -3.487 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.083 13.346 -2.373 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.160 15.172 -3.595 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.528 14.217 -1.398 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.599 16.051 -2.624 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.284 15.568 -1.528 1.00 0.00 C ATOM 504 OH TYR A 34 -3.725 16.439 -0.558 1.00 0.00 O ATOM 0 H TYR A 34 0.413 13.408 -3.850 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.383 11.261 -3.205 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.432 13.418 -5.352 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.767 12.341 -4.992 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.275 12.288 -2.268 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.626 15.553 -4.453 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.064 13.842 -0.539 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.407 17.109 -2.722 1.00 0.00 H new ATOM 0 HH TYR A 34 -3.471 17.354 -0.800 1.00 0.00 H new ATOM 514 N ILE A 35 0.392 11.154 -5.964 1.00 0.00 N ATOM 515 CA ILE A 35 0.808 10.291 -7.062 1.00 0.00 C ATOM 516 C ILE A 35 1.393 8.983 -6.541 1.00 0.00 C ATOM 517 O ILE A 35 2.128 8.969 -5.553 1.00 0.00 O ATOM 518 CB ILE A 35 1.850 10.985 -7.959 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.179 12.051 -8.828 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.567 9.962 -8.828 1.00 0.00 C ATOM 521 CD1 ILE A 35 2.107 12.674 -9.846 1.00 0.00 C ATOM 0 H ILE A 35 0.914 12.027 -5.893 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.083 10.078 -7.652 1.00 0.00 H new ATOM 0 HB ILE A 35 2.587 11.473 -7.322 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.331 11.604 -9.347 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.781 12.835 -8.184 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.300 10.468 -9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.074 9.236 -8.192 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.842 9.448 -9.459 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.563 13.420 -10.426 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.942 13.151 -9.333 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.486 11.901 -10.514 1.00 0.00 H new ATOM 533 N ASP A 36 1.064 7.885 -7.213 1.00 0.00 N ATOM 534 CA ASP A 36 1.560 6.570 -6.821 1.00 0.00 C ATOM 535 C ASP A 36 2.979 6.349 -7.334 1.00 0.00 C ATOM 536 O ASP A 36 3.335 6.752 -8.442 1.00 0.00 O ATOM 537 CB ASP A 36 0.635 5.475 -7.352 1.00 0.00 C ATOM 538 CG ASP A 36 1.133 4.083 -7.013 1.00 0.00 C ATOM 539 OD1 ASP A 36 2.181 3.678 -7.560 1.00 0.00 O ATOM 540 OD2 ASP A 36 0.475 3.399 -6.202 1.00 0.00 O ATOM 0 H ASP A 36 0.456 7.879 -8.032 1.00 0.00 H new ATOM 0 HA ASP A 36 1.577 6.524 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.363 5.612 -6.935 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.545 5.572 -8.434 1.00 0.00 H new ATOM 545 N PRO A 37 3.812 5.695 -6.510 1.00 0.00 N ATOM 546 CA PRO A 37 5.205 5.405 -6.859 1.00 0.00 C ATOM 547 C PRO A 37 5.322 4.362 -7.965 1.00 0.00 C ATOM 548 O PRO A 37 6.046 4.556 -8.941 1.00 0.00 O ATOM 549 CB PRO A 37 5.794 4.868 -5.553 1.00 0.00 C ATOM 550 CG PRO A 37 4.627 4.318 -4.810 1.00 0.00 C ATOM 551 CD PRO A 37 3.455 5.187 -5.176 1.00 0.00 C ATOM 0 HA PRO A 37 5.719 6.285 -7.244 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.541 4.098 -5.743 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.287 5.658 -4.987 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.444 3.279 -5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.805 4.336 -3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.525 4.619 -5.198 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.317 5.998 -4.461 1.00 0.00 H new ATOM 559 N ARG A 38 4.604 3.255 -7.805 1.00 0.00 N ATOM 560 CA ARG A 38 4.627 2.180 -8.791 1.00 0.00 C ATOM 561 C ARG A 38 4.488 2.735 -10.205 1.00 0.00 C ATOM 562 O ARG A 38 5.206 2.328 -11.117 1.00 0.00 O ATOM 563 CB ARG A 38 3.505 1.178 -8.511 1.00 0.00 C ATOM 564 CG ARG A 38 3.538 0.604 -7.105 1.00 0.00 C ATOM 565 CD ARG A 38 2.301 -0.232 -6.815 1.00 0.00 C ATOM 566 NE ARG A 38 1.120 0.598 -6.593 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.120 0.121 -6.571 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.339 -1.173 -6.754 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.143 0.939 -6.363 1.00 0.00 N ATOM 0 H ARG A 38 3.999 3.079 -7.003 1.00 0.00 H new ATOM 0 HA ARG A 38 5.587 1.670 -8.713 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.544 1.667 -8.672 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.571 0.361 -9.229 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.430 -0.010 -6.982 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.608 1.416 -6.381 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.117 -0.909 -7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.480 -0.851 -5.936 1.00 0.00 H new ATOM 0 HE ARG A 38 1.254 1.598 -6.447 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.445 -1.806 -6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.292 -1.536 -6.737 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.978 1.935 -6.220 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.094 0.572 -6.346 1.00 0.00 H new ATOM 583 N THR A 39 3.556 3.669 -10.379 1.00 0.00 N ATOM 584 CA THR A 39 3.321 4.279 -11.682 1.00 0.00 C ATOM 585 C THR A 39 4.205 5.504 -11.883 1.00 0.00 C ATOM 586 O THR A 39 4.987 5.568 -12.831 1.00 0.00 O ATOM 587 CB THR A 39 1.846 4.691 -11.850 1.00 0.00 C ATOM 588 OG1 THR A 39 0.992 3.567 -11.611 1.00 0.00 O ATOM 589 CG2 THR A 39 1.594 5.238 -13.246 1.00 0.00 C ATOM 0 H THR A 39 2.953 4.018 -9.634 1.00 0.00 H new ATOM 0 HA THR A 39 3.569 3.529 -12.433 1.00 0.00 H new ATOM 0 HB THR A 39 1.625 5.474 -11.124 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.056 3.838 -11.718 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.546 5.522 -13.342 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.224 6.112 -13.414 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.831 4.473 -13.985 1.00 0.00 H new ATOM 597 N GLY A 40 4.077 6.475 -10.984 1.00 0.00 N ATOM 598 CA GLY A 40 4.872 7.686 -11.081 1.00 0.00 C ATOM 599 C GLY A 40 6.338 7.442 -10.783 1.00 0.00 C ATOM 600 O GLY A 40 6.981 6.617 -11.432 1.00 0.00 O ATOM 0 H GLY A 40 3.437 6.445 -10.190 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.773 8.103 -12.083 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.482 8.430 -10.386 1.00 0.00 H new TER 604 GLY A 40