USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 265 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 31 ASN :FLIP amide:sc= -3.06! C(o=-14!,f=-10!) USER MOD Set 1.2: A 36 GLN : amide:sc= -6.91! C(o=-10!,f=-21!) USER MOD Set 2.1: A 21 LYS NZ :NH3+ 170:sc= -0.0595 (180deg=-0.408) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 15 SER OG : rot 27:sc= 0.0663 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -54:sc= -1.01! USER MOD Single : A 20 HIS : no HD1:sc= -0.864 K(o=-0.86,f=-1.5) USER MOD Single : A 22 SER OG : rot -140:sc= -0.268 USER MOD Single : A 28 TYR OH : rot -155:sc= 0.486 USER MOD Single : A 29 TYR OH : rot -141:sc= 0.381 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -1:sc= 0.769 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -112:sc= 1.07 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0862 USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0715 (180deg=-0.399) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 15 -8.929 -7.179 -0.282 1.00 0.00 N ATOM 2 CA SER A 15 -8.851 -6.801 -1.691 1.00 0.00 C ATOM 3 C SER A 15 -8.926 -5.290 -1.870 1.00 0.00 C ATOM 4 O SER A 15 -9.017 -4.541 -0.895 1.00 0.00 O ATOM 5 CB SER A 15 -9.974 -7.473 -2.483 1.00 0.00 C ATOM 6 OG SER A 15 -9.891 -8.885 -2.393 1.00 0.00 O ATOM 0 HA SER A 15 -7.887 -7.140 -2.070 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.940 -7.138 -2.105 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.918 -7.169 -3.528 1.00 0.00 H new ATOM 0 HG SER A 15 -9.446 -9.134 -1.556 1.00 0.00 H new ATOM 12 N MET A 16 -8.880 -4.850 -3.126 1.00 0.00 N ATOM 13 CA MET A 16 -8.944 -3.430 -3.455 1.00 0.00 C ATOM 14 C MET A 16 -7.750 -2.676 -2.870 1.00 0.00 C ATOM 15 O MET A 16 -7.898 -1.854 -1.963 1.00 0.00 O ATOM 16 CB MET A 16 -10.258 -2.829 -2.951 1.00 0.00 C ATOM 17 CG MET A 16 -11.493 -3.584 -3.417 1.00 0.00 C ATOM 18 SD MET A 16 -13.027 -2.751 -2.965 1.00 0.00 S ATOM 19 CE MET A 16 -14.242 -3.933 -3.542 1.00 0.00 C ATOM 0 H MET A 16 -8.798 -5.463 -3.937 1.00 0.00 H new ATOM 0 HA MET A 16 -8.905 -3.329 -4.540 1.00 0.00 H new ATOM 0 HB2 MET A 16 -10.244 -2.810 -1.861 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.327 -1.794 -3.287 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.454 -3.703 -4.500 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.487 -4.585 -2.985 1.00 0.00 H new ATOM 0 HE1 MET A 16 -15.243 -3.557 -3.332 1.00 0.00 H new ATOM 0 HE2 MET A 16 -14.127 -4.078 -4.616 1.00 0.00 H new ATOM 0 HE3 MET A 16 -14.097 -4.884 -3.029 1.00 0.00 H new ATOM 29 N TRP A 17 -6.563 -2.964 -3.403 1.00 0.00 N ATOM 30 CA TRP A 17 -5.333 -2.322 -2.947 1.00 0.00 C ATOM 31 C TRP A 17 -4.557 -1.727 -4.118 1.00 0.00 C ATOM 32 O TRP A 17 -4.823 -2.042 -5.279 1.00 0.00 O ATOM 33 CB TRP A 17 -4.441 -3.333 -2.219 1.00 0.00 C ATOM 34 CG TRP A 17 -4.970 -3.766 -0.887 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.927 -4.710 -0.652 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.559 -3.282 0.396 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.141 -4.840 0.699 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.311 -3.975 1.364 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.629 -2.329 0.821 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.160 -3.744 2.728 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.479 -2.104 2.176 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.242 -2.809 3.116 1.00 0.00 C ATOM 0 H TRP A 17 -6.428 -3.641 -4.154 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.614 -1.520 -2.264 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.315 -4.212 -2.851 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.452 -2.896 -2.081 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.441 -5.273 -1.417 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.808 -5.476 1.136 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.039 -1.779 0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.748 -4.285 3.455 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.761 -1.372 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.102 -2.610 4.168 1.00 0.00 H new ATOM 53 N THR A 18 -3.596 -0.863 -3.801 1.00 0.00 N ATOM 54 CA THR A 18 -2.759 -0.230 -4.816 1.00 0.00 C ATOM 55 C THR A 18 -1.283 -0.394 -4.463 1.00 0.00 C ATOM 56 O THR A 18 -0.895 -0.242 -3.303 1.00 0.00 O ATOM 57 CB THR A 18 -3.083 1.266 -4.970 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.817 1.954 -3.744 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.539 1.467 -5.363 1.00 0.00 C ATOM 0 H THR A 18 -3.377 -0.584 -2.845 1.00 0.00 H new ATOM 0 HA THR A 18 -2.969 -0.725 -5.764 1.00 0.00 H new ATOM 0 HB THR A 18 -2.450 1.672 -5.759 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.300 1.517 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.744 2.533 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.732 0.967 -6.312 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.185 1.046 -4.593 1.00 0.00 H new ATOM 67 N GLU A 19 -0.463 -0.697 -5.464 1.00 0.00 N ATOM 68 CA GLU A 19 0.967 -0.898 -5.246 1.00 0.00 C ATOM 69 C GLU A 19 1.789 0.293 -5.734 1.00 0.00 C ATOM 70 O GLU A 19 1.630 0.749 -6.865 1.00 0.00 O ATOM 71 CB GLU A 19 1.428 -2.174 -5.955 1.00 0.00 C ATOM 72 CG GLU A 19 2.907 -2.475 -5.779 1.00 0.00 C ATOM 73 CD GLU A 19 3.337 -3.726 -6.520 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.623 -3.629 -7.732 1.00 0.00 O ATOM 75 OE2 GLU A 19 3.387 -4.802 -5.888 1.00 0.00 O ATOM 0 H GLU A 19 -0.762 -0.809 -6.433 1.00 0.00 H new ATOM 0 HA GLU A 19 1.128 -0.995 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.848 -3.017 -5.579 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.209 -2.086 -7.019 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.492 -1.627 -6.135 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.127 -2.591 -4.718 1.00 0.00 H new ATOM 82 N HIS A 20 2.672 0.785 -4.866 1.00 0.00 N ATOM 83 CA HIS A 20 3.539 1.914 -5.193 1.00 0.00 C ATOM 84 C HIS A 20 4.881 1.779 -4.477 1.00 0.00 C ATOM 85 O HIS A 20 5.004 1.022 -3.512 1.00 0.00 O ATOM 86 CB HIS A 20 2.869 3.236 -4.815 1.00 0.00 C ATOM 87 CG HIS A 20 1.734 3.614 -5.712 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.898 4.348 -6.867 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.406 3.354 -5.620 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.724 4.525 -7.446 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.197 3.931 -6.710 1.00 0.00 N ATOM 0 H HIS A 20 2.805 0.416 -3.925 1.00 0.00 H new ATOM 0 HA HIS A 20 3.714 1.911 -6.269 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.503 3.168 -3.790 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.616 4.030 -4.835 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.085 2.797 -4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.548 5.064 -8.365 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.195 3.905 -6.918 1.00 0.00 H new ATOM 100 N LYS A 21 5.886 2.514 -4.948 1.00 0.00 N ATOM 101 CA LYS A 21 7.217 2.449 -4.350 1.00 0.00 C ATOM 102 C LYS A 21 7.656 3.795 -3.777 1.00 0.00 C ATOM 103 O LYS A 21 7.910 4.745 -4.518 1.00 0.00 O ATOM 104 CB LYS A 21 8.240 1.974 -5.385 1.00 0.00 C ATOM 105 CG LYS A 21 7.934 0.596 -5.953 1.00 0.00 C ATOM 106 CD LYS A 21 8.972 0.169 -6.979 1.00 0.00 C ATOM 107 CE LYS A 21 10.321 -0.107 -6.331 1.00 0.00 C ATOM 108 NZ LYS A 21 10.246 -1.223 -5.347 1.00 0.00 N ATOM 0 H LYS A 21 5.805 3.157 -5.736 1.00 0.00 H new ATOM 0 HA LYS A 21 7.166 1.736 -3.527 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.280 2.694 -6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.229 1.958 -4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.901 -0.133 -5.143 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.947 0.604 -6.415 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.626 -0.726 -7.496 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.082 0.949 -7.732 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.051 -0.352 -7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.675 0.795 -5.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.207 -1.493 -5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.704 -0.916 -4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.775 -2.041 -5.785 1.00 0.00 H new ATOM 122 N SER A 22 7.741 3.864 -2.448 1.00 0.00 N ATOM 123 CA SER A 22 8.171 5.074 -1.758 1.00 0.00 C ATOM 124 C SER A 22 9.509 5.570 -2.311 1.00 0.00 C ATOM 125 O SER A 22 10.387 4.765 -2.636 1.00 0.00 O ATOM 126 CB SER A 22 8.306 4.804 -0.263 1.00 0.00 C ATOM 127 OG SER A 22 8.566 5.999 0.451 1.00 0.00 O ATOM 0 H SER A 22 7.515 3.088 -1.826 1.00 0.00 H new ATOM 0 HA SER A 22 7.418 5.844 -1.922 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.390 4.346 0.111 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.113 4.091 -0.091 1.00 0.00 H new ATOM 0 HG SER A 22 9.225 5.823 1.154 1.00 0.00 H new ATOM 133 N PRO A 23 9.686 6.906 -2.383 1.00 0.00 N ATOM 134 CA PRO A 23 10.908 7.531 -2.914 1.00 0.00 C ATOM 135 C PRO A 23 12.163 7.113 -2.159 1.00 0.00 C ATOM 136 O PRO A 23 13.274 7.249 -2.669 1.00 0.00 O ATOM 137 CB PRO A 23 10.657 9.034 -2.739 1.00 0.00 C ATOM 138 CG PRO A 23 9.179 9.167 -2.614 1.00 0.00 C ATOM 139 CD PRO A 23 8.716 7.916 -1.926 1.00 0.00 C ATOM 0 HA PRO A 23 11.089 7.232 -3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.164 9.418 -1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 23 11.033 9.599 -3.592 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.913 10.053 -2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.711 9.272 -3.593 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.727 8.024 -0.841 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.697 7.654 -2.209 1.00 0.00 H new ATOM 147 N ASP A 24 11.983 6.608 -0.943 1.00 0.00 N ATOM 148 CA ASP A 24 13.109 6.165 -0.131 1.00 0.00 C ATOM 149 C ASP A 24 13.561 4.775 -0.568 1.00 0.00 C ATOM 150 O ASP A 24 14.353 4.125 0.113 1.00 0.00 O ATOM 151 CB ASP A 24 12.730 6.152 1.351 1.00 0.00 C ATOM 152 CG ASP A 24 12.374 7.531 1.869 1.00 0.00 C ATOM 153 OD1 ASP A 24 11.184 7.902 1.797 1.00 0.00 O ATOM 154 OD2 ASP A 24 13.284 8.238 2.348 1.00 0.00 O ATOM 0 H ASP A 24 11.071 6.496 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 24 13.932 6.865 -0.273 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.884 5.481 1.501 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.561 5.752 1.932 1.00 0.00 H new ATOM 159 N GLY A 25 13.048 4.332 -1.712 1.00 0.00 N ATOM 160 CA GLY A 25 13.397 3.023 -2.227 1.00 0.00 C ATOM 161 C GLY A 25 12.640 1.922 -1.518 1.00 0.00 C ATOM 162 O GLY A 25 13.156 0.819 -1.335 1.00 0.00 O ATOM 0 H GLY A 25 12.395 4.859 -2.292 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.182 2.983 -3.295 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.469 2.860 -2.111 1.00 0.00 H new ATOM 166 N ARG A 26 11.409 2.226 -1.118 1.00 0.00 N ATOM 167 CA ARG A 26 10.574 1.261 -0.419 1.00 0.00 C ATOM 168 C ARG A 26 9.325 0.936 -1.223 1.00 0.00 C ATOM 169 O ARG A 26 8.998 1.632 -2.179 1.00 0.00 O ATOM 170 CB ARG A 26 10.174 1.794 0.951 1.00 0.00 C ATOM 171 CG ARG A 26 11.342 2.003 1.899 1.00 0.00 C ATOM 172 CD ARG A 26 12.327 0.842 1.870 1.00 0.00 C ATOM 173 NE ARG A 26 13.330 0.952 2.927 1.00 0.00 N ATOM 174 CZ ARG A 26 14.305 0.068 3.115 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.413 -0.987 2.317 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.175 0.237 4.101 1.00 0.00 N ATOM 0 H ARG A 26 10.969 3.134 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 26 11.156 0.348 -0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.650 2.741 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.469 1.100 1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.862 2.924 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.965 2.131 2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.785 -0.097 1.980 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.823 0.811 0.900 1.00 0.00 H new ATOM 0 HE ARG A 26 13.279 1.753 3.557 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.747 -1.122 1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.162 -1.663 2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.097 1.046 4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.922 -0.442 4.244 1.00 0.00 H new ATOM 190 N THR A 27 8.640 -0.132 -0.836 1.00 0.00 N ATOM 191 CA THR A 27 7.417 -0.537 -1.512 1.00 0.00 C ATOM 192 C THR A 27 6.231 -0.422 -0.562 1.00 0.00 C ATOM 193 O THR A 27 6.054 -1.258 0.326 1.00 0.00 O ATOM 194 CB THR A 27 7.513 -1.983 -2.037 1.00 0.00 C ATOM 195 OG1 THR A 27 8.697 -2.139 -2.828 1.00 0.00 O ATOM 196 CG2 THR A 27 6.293 -2.343 -2.871 1.00 0.00 C ATOM 0 H THR A 27 8.911 -0.733 -0.058 1.00 0.00 H new ATOM 0 HA THR A 27 7.275 0.129 -2.363 1.00 0.00 H new ATOM 0 HB THR A 27 7.556 -2.653 -1.178 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.752 -3.061 -3.157 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.387 -3.368 -3.229 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.395 -2.252 -2.260 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.222 -1.667 -3.723 1.00 0.00 H new ATOM 204 N TYR A 28 5.419 0.615 -0.749 1.00 0.00 N ATOM 205 CA TYR A 28 4.260 0.832 0.107 1.00 0.00 C ATOM 206 C TYR A 28 2.963 0.539 -0.637 1.00 0.00 C ATOM 207 O TYR A 28 2.926 0.542 -1.869 1.00 0.00 O ATOM 208 CB TYR A 28 4.255 2.267 0.648 1.00 0.00 C ATOM 209 CG TYR A 28 3.723 3.304 -0.322 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.556 3.906 -1.255 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.387 3.687 -0.292 1.00 0.00 C ATOM 212 CE1 TYR A 28 4.073 4.863 -2.130 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.897 4.640 -1.165 1.00 0.00 C ATOM 214 CZ TYR A 28 2.743 5.227 -2.081 1.00 0.00 C ATOM 215 OH TYR A 28 2.258 6.176 -2.952 1.00 0.00 O ATOM 0 H TYR A 28 5.542 1.314 -1.482 1.00 0.00 H new ATOM 0 HA TYR A 28 4.329 0.141 0.947 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.654 2.297 1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.272 2.539 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.597 3.623 -1.299 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.720 3.232 0.426 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.735 5.323 -2.849 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.855 4.923 -1.129 1.00 0.00 H new ATOM 0 HH TYR A 28 1.467 6.604 -2.562 1.00 0.00 H new ATOM 225 N TYR A 29 1.899 0.286 0.119 1.00 0.00 N ATOM 226 CA TYR A 29 0.601 -0.019 -0.468 1.00 0.00 C ATOM 227 C TYR A 29 -0.488 0.870 0.126 1.00 0.00 C ATOM 228 O TYR A 29 -0.375 1.333 1.260 1.00 0.00 O ATOM 229 CB TYR A 29 0.255 -1.493 -0.248 1.00 0.00 C ATOM 230 CG TYR A 29 1.192 -2.449 -0.953 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.486 -2.656 -0.486 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.785 -3.146 -2.083 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.345 -3.527 -1.126 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.639 -4.020 -2.728 1.00 0.00 C ATOM 235 CZ TYR A 29 2.918 -4.208 -2.246 1.00 0.00 C ATOM 236 OH TYR A 29 3.770 -5.077 -2.886 1.00 0.00 O ATOM 0 H TYR A 29 1.911 0.286 1.139 1.00 0.00 H new ATOM 0 HA TYR A 29 0.657 0.177 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.270 -1.705 0.821 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.763 -1.674 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.824 -2.126 0.392 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.215 -3.003 -2.464 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.347 -3.674 -0.751 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.307 -4.554 -3.606 1.00 0.00 H new ATOM 0 HH TYR A 29 3.653 -4.996 -3.856 1.00 0.00 H new ATOM 246 N TYR A 30 -1.539 1.104 -0.653 1.00 0.00 N ATOM 247 CA TYR A 30 -2.651 1.939 -0.214 1.00 0.00 C ATOM 248 C TYR A 30 -3.986 1.238 -0.466 1.00 0.00 C ATOM 249 O TYR A 30 -4.283 0.835 -1.592 1.00 0.00 O ATOM 250 CB TYR A 30 -2.603 3.282 -0.948 1.00 0.00 C ATOM 251 CG TYR A 30 -3.794 4.184 -0.697 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.992 3.991 -1.371 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.714 5.236 0.207 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.079 4.816 -1.151 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.796 6.066 0.433 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.975 5.852 -0.247 1.00 0.00 C ATOM 257 OH TYR A 30 -7.055 6.677 -0.023 1.00 0.00 O ATOM 0 H TYR A 30 -1.644 0.726 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.561 2.114 0.858 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.696 3.810 -0.653 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.527 3.093 -2.019 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.076 3.181 -2.081 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.792 5.408 0.742 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.004 4.650 -1.684 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.718 6.879 1.140 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.816 7.355 0.643 1.00 0.00 H new ATOM 267 N ASN A 31 -4.783 1.094 0.589 1.00 0.00 N ATOM 268 CA ASN A 31 -6.087 0.450 0.481 1.00 0.00 C ATOM 269 C ASN A 31 -7.146 1.461 0.060 1.00 0.00 C ATOM 270 O ASN A 31 -7.226 2.557 0.620 1.00 0.00 O ATOM 271 CB ASN A 31 -6.481 -0.185 1.815 1.00 0.00 C ATOM 272 CG ASN A 31 -7.826 -0.882 1.748 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.543 -0.891 2.867 1.00 0.00 O flip ATOM 274 ND2 ASN A 31 -8.218 -1.405 0.706 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.548 1.415 1.528 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.021 -0.330 -0.277 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.717 -0.903 2.112 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.512 0.585 2.586 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.635 -1.375 -0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.126 -1.869 0.678 1.00 0.00 H new ATOM 281 N THR A 32 -7.960 1.089 -0.926 1.00 0.00 N ATOM 282 CA THR A 32 -9.009 1.977 -1.419 1.00 0.00 C ATOM 283 C THR A 32 -10.349 1.700 -0.740 1.00 0.00 C ATOM 284 O THR A 32 -11.292 2.478 -0.875 1.00 0.00 O ATOM 285 CB THR A 32 -9.174 1.866 -2.948 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.349 2.568 -3.369 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.261 0.413 -3.385 1.00 0.00 C ATOM 0 H THR A 32 -7.914 0.185 -1.396 1.00 0.00 H new ATOM 0 HA THR A 32 -8.696 2.992 -1.172 1.00 0.00 H new ATOM 0 HB THR A 32 -8.297 2.314 -3.415 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.802 2.947 -2.587 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.377 0.365 -4.468 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.350 -0.110 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.119 -0.060 -2.907 1.00 0.00 H new ATOM 295 N GLU A 33 -10.429 0.590 -0.007 1.00 0.00 N ATOM 296 CA GLU A 33 -11.656 0.234 0.701 1.00 0.00 C ATOM 297 C GLU A 33 -11.889 1.188 1.864 1.00 0.00 C ATOM 298 O GLU A 33 -12.855 1.951 1.874 1.00 0.00 O ATOM 299 CB GLU A 33 -11.585 -1.205 1.220 1.00 0.00 C ATOM 300 CG GLU A 33 -11.978 -2.247 0.188 1.00 0.00 C ATOM 301 CD GLU A 33 -11.981 -3.653 0.757 1.00 0.00 C ATOM 302 OE1 GLU A 33 -10.884 -4.219 0.948 1.00 0.00 O ATOM 303 OE2 GLU A 33 -13.080 -4.189 1.011 1.00 0.00 O ATOM 0 H GLU A 33 -9.664 -0.074 0.111 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.487 0.312 0.000 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.570 -1.409 1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -12.238 -1.301 2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.969 -2.013 -0.201 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -11.286 -2.200 -0.653 1.00 0.00 H new ATOM 310 N THR A 34 -10.990 1.137 2.840 1.00 0.00 N ATOM 311 CA THR A 34 -11.077 2.001 4.009 1.00 0.00 C ATOM 312 C THR A 34 -10.402 3.339 3.724 1.00 0.00 C ATOM 313 O THR A 34 -10.593 4.316 4.450 1.00 0.00 O ATOM 314 CB THR A 34 -10.426 1.335 5.242 1.00 0.00 C ATOM 315 OG1 THR A 34 -11.079 0.091 5.526 1.00 0.00 O ATOM 316 CG2 THR A 34 -10.500 2.236 6.465 1.00 0.00 C ATOM 0 H THR A 34 -10.190 0.504 2.844 1.00 0.00 H new ATOM 0 HA THR A 34 -12.131 2.169 4.228 1.00 0.00 H new ATOM 0 HB THR A 34 -9.376 1.158 5.010 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.661 -0.327 6.307 1.00 0.00 H new ATOM 0 HG21 THR A 34 -10.033 1.736 7.314 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.977 3.170 6.261 1.00 0.00 H new ATOM 0 HG23 THR A 34 -11.543 2.448 6.698 1.00 0.00 H new ATOM 324 N LYS A 35 -9.609 3.363 2.650 1.00 0.00 N ATOM 325 CA LYS A 35 -8.897 4.568 2.223 1.00 0.00 C ATOM 326 C LYS A 35 -7.794 4.933 3.210 1.00 0.00 C ATOM 327 O LYS A 35 -7.949 5.849 4.016 1.00 0.00 O ATOM 328 CB LYS A 35 -9.866 5.743 2.068 1.00 0.00 C ATOM 329 CG LYS A 35 -11.068 5.430 1.189 1.00 0.00 C ATOM 330 CD LYS A 35 -12.057 6.588 1.157 1.00 0.00 C ATOM 331 CE LYS A 35 -12.691 6.819 2.520 1.00 0.00 C ATOM 332 NZ LYS A 35 -13.577 8.017 2.527 1.00 0.00 N ATOM 0 H LYS A 35 -9.443 2.551 2.055 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.440 4.356 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.217 6.046 3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.329 6.592 1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.731 5.211 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.567 4.535 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.546 7.495 0.834 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.836 6.382 0.423 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.268 5.939 2.805 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.908 6.943 3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.989 8.139 3.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.022 8.861 2.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.340 7.889 1.832 1.00 0.00 H new ATOM 346 N GLN A 36 -6.677 4.211 3.144 1.00 0.00 N ATOM 347 CA GLN A 36 -5.557 4.471 4.037 1.00 0.00 C ATOM 348 C GLN A 36 -4.242 4.014 3.420 1.00 0.00 C ATOM 349 O GLN A 36 -4.226 3.213 2.485 1.00 0.00 O ATOM 350 CB GLN A 36 -5.773 3.762 5.377 1.00 0.00 C ATOM 351 CG GLN A 36 -5.649 2.248 5.295 1.00 0.00 C ATOM 352 CD GLN A 36 -6.939 1.568 4.878 1.00 0.00 C ATOM 353 OE1 GLN A 36 -7.727 2.118 4.112 1.00 0.00 O ATOM 354 NE2 GLN A 36 -7.160 0.362 5.387 1.00 0.00 N ATOM 0 H GLN A 36 -6.527 3.447 2.485 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.504 5.547 4.201 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.048 4.139 6.098 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.762 4.017 5.757 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.864 1.992 4.584 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.339 1.862 6.266 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.478 -0.057 6.019 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -8.011 -0.145 5.146 1.00 0.00 H new ATOM 363 N SER A 37 -3.141 4.532 3.951 1.00 0.00 N ATOM 364 CA SER A 37 -1.813 4.177 3.470 1.00 0.00 C ATOM 365 C SER A 37 -1.109 3.290 4.490 1.00 0.00 C ATOM 366 O SER A 37 -1.212 3.517 5.695 1.00 0.00 O ATOM 367 CB SER A 37 -0.990 5.441 3.215 1.00 0.00 C ATOM 368 OG SER A 37 -1.730 6.383 2.456 1.00 0.00 O ATOM 0 H SER A 37 -3.143 5.203 4.719 1.00 0.00 H new ATOM 0 HA SER A 37 -1.912 3.628 2.533 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.695 5.885 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.073 5.182 2.686 1.00 0.00 H new ATOM 0 HG SER A 37 -1.324 6.480 1.569 1.00 0.00 H new ATOM 374 N THR A 38 -0.395 2.278 4.007 1.00 0.00 N ATOM 375 CA THR A 38 0.305 1.359 4.894 1.00 0.00 C ATOM 376 C THR A 38 1.642 0.906 4.310 1.00 0.00 C ATOM 377 O THR A 38 1.881 1.019 3.106 1.00 0.00 O ATOM 378 CB THR A 38 -0.558 0.119 5.192 1.00 0.00 C ATOM 379 OG1 THR A 38 0.059 -0.677 6.210 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.755 -0.719 3.938 1.00 0.00 C ATOM 0 H THR A 38 -0.287 2.075 3.013 1.00 0.00 H new ATOM 0 HA THR A 38 0.497 1.904 5.818 1.00 0.00 H new ATOM 0 HB THR A 38 -1.533 0.460 5.539 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.498 -1.462 6.394 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.368 -1.589 4.174 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.253 -0.121 3.175 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.215 -1.049 3.565 1.00 0.00 H new ATOM 388 N TRP A 39 2.503 0.385 5.181 1.00 0.00 N ATOM 389 CA TRP A 39 3.819 -0.101 4.782 1.00 0.00 C ATOM 390 C TRP A 39 3.824 -1.626 4.743 1.00 0.00 C ATOM 391 O TRP A 39 2.920 -2.267 5.282 1.00 0.00 O ATOM 392 CB TRP A 39 4.887 0.391 5.762 1.00 0.00 C ATOM 393 CG TRP A 39 5.180 1.856 5.652 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.735 2.857 6.470 1.00 0.00 C ATOM 395 CD2 TRP A 39 6.001 2.478 4.667 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.233 4.069 6.044 1.00 0.00 N ATOM 397 CE2 TRP A 39 6.013 3.859 4.936 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.726 1.995 3.578 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.728 4.761 4.153 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.433 2.887 2.804 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.431 4.256 3.094 1.00 0.00 C ATOM 0 H TRP A 39 2.309 0.289 6.178 1.00 0.00 H new ATOM 0 HA TRP A 39 4.044 0.285 3.788 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.563 0.170 6.779 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.807 -0.168 5.592 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.089 2.718 7.324 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.051 4.973 6.481 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.733 0.940 3.346 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.728 5.818 4.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.999 2.524 1.959 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.997 4.929 2.467 1.00 0.00 H new ATOM 412 N GLU A 40 4.842 -2.200 4.105 1.00 0.00 N ATOM 413 CA GLU A 40 4.967 -3.653 3.990 1.00 0.00 C ATOM 414 C GLU A 40 3.835 -4.232 3.143 1.00 0.00 C ATOM 415 O GLU A 40 2.679 -3.833 3.269 1.00 0.00 O ATOM 416 CB GLU A 40 4.978 -4.309 5.375 1.00 0.00 C ATOM 417 CG GLU A 40 5.141 -5.820 5.330 1.00 0.00 C ATOM 418 CD GLU A 40 5.165 -6.446 6.711 1.00 0.00 C ATOM 419 OE1 GLU A 40 6.250 -6.477 7.330 1.00 0.00 O ATOM 420 OE2 GLU A 40 4.100 -6.903 7.174 1.00 0.00 O ATOM 0 H GLU A 40 5.596 -1.679 3.658 1.00 0.00 H new ATOM 0 HA GLU A 40 5.914 -3.868 3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.789 -3.882 5.964 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.048 -4.067 5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.324 -6.253 4.753 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.065 -6.067 4.807 1.00 0.00 H new ATOM 427 N LYS A 41 4.183 -5.177 2.277 1.00 0.00 N ATOM 428 CA LYS A 41 3.207 -5.815 1.398 1.00 0.00 C ATOM 429 C LYS A 41 2.207 -6.655 2.196 1.00 0.00 C ATOM 430 O LYS A 41 2.581 -7.327 3.157 1.00 0.00 O ATOM 431 CB LYS A 41 3.916 -6.691 0.364 1.00 0.00 C ATOM 432 CG LYS A 41 4.603 -7.909 0.962 1.00 0.00 C ATOM 433 CD LYS A 41 5.263 -8.762 -0.109 1.00 0.00 C ATOM 434 CE LYS A 41 5.804 -10.059 0.468 1.00 0.00 C ATOM 435 NZ LYS A 41 4.720 -10.914 1.027 1.00 0.00 N ATOM 0 H LYS A 41 5.137 -5.520 2.164 1.00 0.00 H new ATOM 0 HA LYS A 41 2.656 -5.027 0.883 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.189 -7.022 -0.378 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.657 -6.089 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.353 -7.586 1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.873 -8.508 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.541 -8.985 -0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.075 -8.202 -0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.335 -10.608 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.528 -9.834 1.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.060 -11.893 1.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.447 -10.559 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.896 -10.888 0.394 1.00 0.00 H new ATOM 449 N PRO A 42 0.918 -6.628 1.804 1.00 0.00 N ATOM 450 CA PRO A 42 -0.129 -7.390 2.476 1.00 0.00 C ATOM 451 C PRO A 42 -0.253 -8.808 1.925 1.00 0.00 C ATOM 452 O PRO A 42 0.632 -9.286 1.218 1.00 0.00 O ATOM 453 CB PRO A 42 -1.381 -6.580 2.159 1.00 0.00 C ATOM 454 CG PRO A 42 -1.124 -6.010 0.804 1.00 0.00 C ATOM 455 CD PRO A 42 0.373 -5.842 0.678 1.00 0.00 C ATOM 0 HA PRO A 42 0.062 -7.519 3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.272 -7.208 2.163 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.542 -5.794 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.505 -6.673 0.027 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.632 -5.053 0.684 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.737 -6.213 -0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.664 -4.794 0.745 1.00 0.00 H new TER 463 PRO A 42 ATOM 464 N PRO B 5 -2.782 9.571 -7.658 1.00 0.00 N ATOM 465 CA PRO B 5 -1.909 8.671 -6.904 1.00 0.00 C ATOM 466 C PRO B 5 -2.182 8.710 -5.401 1.00 0.00 C ATOM 467 O PRO B 5 -2.562 9.748 -4.858 1.00 0.00 O ATOM 468 CB PRO B 5 -0.513 9.213 -7.207 1.00 0.00 C ATOM 469 CG PRO B 5 -0.719 10.670 -7.447 1.00 0.00 C ATOM 470 CD PRO B 5 -2.087 10.809 -8.062 1.00 0.00 C ATOM 0 HA PRO B 5 -2.054 7.628 -7.187 1.00 0.00 H new ATOM 0 HB2 PRO B 5 0.168 9.041 -6.374 1.00 0.00 H new ATOM 0 HB3 PRO B 5 -0.079 8.725 -8.080 1.00 0.00 H new ATOM 0 HG2 PRO B 5 -0.653 11.231 -6.514 1.00 0.00 H new ATOM 0 HG3 PRO B 5 0.048 11.067 -8.112 1.00 0.00 H new ATOM 0 HD2 PRO B 5 -2.603 11.696 -7.694 1.00 0.00 H new ATOM 0 HD3 PRO B 5 -2.031 10.900 -9.147 1.00 0.00 H new ATOM 478 N PRO B 6 -1.982 7.572 -4.708 1.00 0.00 N ATOM 479 CA PRO B 6 -2.204 7.460 -3.266 1.00 0.00 C ATOM 480 C PRO B 6 -1.063 8.059 -2.444 1.00 0.00 C ATOM 481 O PRO B 6 0.091 8.047 -2.875 1.00 0.00 O ATOM 482 CB PRO B 6 -2.295 5.947 -3.023 1.00 0.00 C ATOM 483 CG PRO B 6 -2.243 5.307 -4.372 1.00 0.00 C ATOM 484 CD PRO B 6 -1.547 6.288 -5.267 1.00 0.00 C ATOM 0 HA PRO B 6 -3.094 8.009 -2.959 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.472 5.603 -2.396 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.219 5.690 -2.505 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.703 4.361 -4.335 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.246 5.087 -4.739 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.464 6.174 -5.233 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.847 6.174 -6.309 1.00 0.00 H new ATOM 492 N PRO B 7 -1.370 8.578 -1.237 1.00 0.00 N ATOM 493 CA PRO B 7 -0.373 9.190 -0.360 1.00 0.00 C ATOM 494 C PRO B 7 0.460 8.142 0.364 1.00 0.00 C ATOM 495 O PRO B 7 -0.020 7.047 0.655 1.00 0.00 O ATOM 496 CB PRO B 7 -1.212 9.994 0.651 1.00 0.00 C ATOM 497 CG PRO B 7 -2.643 9.817 0.242 1.00 0.00 C ATOM 498 CD PRO B 7 -2.697 8.585 -0.613 1.00 0.00 C ATOM 0 HA PRO B 7 0.337 9.802 -0.916 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -1.050 9.632 1.666 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.931 11.047 0.639 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.285 9.710 1.116 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.998 10.687 -0.310 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.873 7.687 -0.021 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.494 8.639 -1.354 1.00 0.00 H new ATOM 506 N LEU B 8 1.712 8.477 0.654 1.00 0.00 N ATOM 507 CA LEU B 8 2.601 7.554 1.345 1.00 0.00 C ATOM 508 C LEU B 8 2.285 7.534 2.844 1.00 0.00 C ATOM 509 O LEU B 8 1.900 8.556 3.412 1.00 0.00 O ATOM 510 CB LEU B 8 4.052 7.992 1.109 1.00 0.00 C ATOM 511 CG LEU B 8 5.119 7.240 1.901 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.526 5.985 1.155 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.328 8.131 2.146 1.00 0.00 C ATOM 0 H LEU B 8 2.132 9.377 0.422 1.00 0.00 H new ATOM 0 HA LEU B 8 2.457 6.546 0.956 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.274 7.885 0.047 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.133 9.053 1.346 1.00 0.00 H new ATOM 0 HG LEU B 8 4.705 6.955 2.868 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.287 5.453 1.726 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.656 5.342 1.023 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.928 6.256 0.179 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.078 7.579 2.712 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.750 8.442 1.191 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.023 9.011 2.712 1.00 0.00 H new ATOM 525 N PRO B 9 2.445 6.369 3.509 1.00 0.00 N ATOM 526 CA PRO B 9 2.192 6.236 4.943 1.00 0.00 C ATOM 527 C PRO B 9 3.352 6.774 5.778 1.00 0.00 C ATOM 528 O PRO B 9 4.503 6.715 5.348 1.00 0.00 O ATOM 529 CB PRO B 9 2.033 4.722 5.159 1.00 0.00 C ATOM 530 CG PRO B 9 2.158 4.093 3.807 1.00 0.00 C ATOM 531 CD PRO B 9 2.856 5.087 2.930 1.00 0.00 C ATOM 0 HA PRO B 9 1.317 6.807 5.253 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.798 4.343 5.837 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.067 4.492 5.608 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.724 3.163 3.864 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.176 3.844 3.404 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.938 4.960 2.955 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.548 4.995 1.888 1.00 0.00 H new ATOM 539 N PRO B 10 3.071 7.305 6.981 1.00 0.00 N ATOM 540 CA PRO B 10 4.109 7.837 7.858 1.00 0.00 C ATOM 541 C PRO B 10 4.787 6.746 8.680 1.00 0.00 C ATOM 542 O PRO B 10 5.606 5.998 8.105 1.00 0.00 O ATOM 543 CB PRO B 10 3.328 8.790 8.758 1.00 0.00 C ATOM 544 CG PRO B 10 1.981 8.161 8.881 1.00 0.00 C ATOM 545 CD PRO B 10 1.725 7.439 7.580 1.00 0.00 C ATOM 546 OXT PRO B 10 4.498 6.650 9.892 1.00 0.00 O ATOM 0 HA PRO B 10 4.921 8.312 7.307 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.806 8.899 9.731 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.263 9.786 8.321 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.952 7.468 9.722 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.216 8.915 9.063 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.262 6.466 7.747 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.054 8.005 6.934 1.00 0.00 H new TER 554 PRO B 10