USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=13 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 : amide:sc= 0.189 K(o=0.19,f=-11!) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 18 THR OG1 : rot -16:sc= -2.63! USER MOD Set 2.2: A 20 HIS : no HD1:sc= -0.516 K(o=-3.1,f=-4.1) USER MOD Single : A 15 SER OG : rot -59:sc= 0.354 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -147:sc= -0.564 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -150:sc= 0.45 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 167:sc= -0.0268 (180deg=-0.237) USER MOD Single : A 36 GLN : amide:sc= -1.47! X(o=-1.5!,f=-1.6) USER MOD Single : A 37 SER OG : rot -120:sc= 1.25 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0646 USER MOD Single : A 41 LYS NZ :NH3+ 167:sc= -0.0299 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 15 -8.993 -7.729 -2.240 1.00 0.00 N ATOM 2 CA SER A 15 -8.088 -7.201 -3.255 1.00 0.00 C ATOM 3 C SER A 15 -8.403 -5.740 -3.549 1.00 0.00 C ATOM 4 O SER A 15 -8.711 -5.372 -4.684 1.00 0.00 O ATOM 5 CB SER A 15 -8.179 -8.033 -4.536 1.00 0.00 C ATOM 6 OG SER A 15 -7.291 -7.544 -5.526 1.00 0.00 O ATOM 0 HA SER A 15 -7.070 -7.262 -2.871 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.944 -9.074 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.200 -8.011 -4.916 1.00 0.00 H new ATOM 0 HG SER A 15 -7.511 -6.611 -5.730 1.00 0.00 H new ATOM 12 N MET A 16 -8.323 -4.915 -2.514 1.00 0.00 N ATOM 13 CA MET A 16 -8.592 -3.490 -2.643 1.00 0.00 C ATOM 14 C MET A 16 -7.379 -2.679 -2.200 1.00 0.00 C ATOM 15 O MET A 16 -7.462 -1.872 -1.272 1.00 0.00 O ATOM 16 CB MET A 16 -9.815 -3.106 -1.808 1.00 0.00 C ATOM 17 CG MET A 16 -11.078 -3.865 -2.187 1.00 0.00 C ATOM 18 SD MET A 16 -11.571 -3.584 -3.898 1.00 0.00 S ATOM 19 CE MET A 16 -13.074 -4.554 -3.980 1.00 0.00 C ATOM 0 H MET A 16 -8.072 -5.211 -1.571 1.00 0.00 H new ATOM 0 HA MET A 16 -8.797 -3.268 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.596 -3.286 -0.755 1.00 0.00 H new ATOM 0 HB3 MET A 16 -9.998 -2.037 -1.918 1.00 0.00 H new ATOM 0 HG2 MET A 16 -10.917 -4.932 -2.030 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.890 -3.564 -1.525 1.00 0.00 H new ATOM 0 HE1 MET A 16 -13.500 -4.481 -4.981 1.00 0.00 H new ATOM 0 HE2 MET A 16 -12.847 -5.597 -3.757 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.791 -4.176 -3.252 1.00 0.00 H new ATOM 29 N TRP A 17 -6.251 -2.902 -2.867 1.00 0.00 N ATOM 30 CA TRP A 17 -5.017 -2.199 -2.536 1.00 0.00 C ATOM 31 C TRP A 17 -4.285 -1.751 -3.796 1.00 0.00 C ATOM 32 O TRP A 17 -4.468 -2.324 -4.870 1.00 0.00 O ATOM 33 CB TRP A 17 -4.090 -3.105 -1.718 1.00 0.00 C ATOM 34 CG TRP A 17 -4.772 -3.806 -0.582 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.575 -4.908 -0.661 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.697 -3.461 0.805 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.012 -5.263 0.592 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.485 -4.392 1.509 1.00 0.00 C ATOM 39 CE3 TRP A 17 -4.042 -2.456 1.522 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.635 -4.347 2.892 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -4.192 -2.413 2.894 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.982 -3.354 3.566 1.00 0.00 C ATOM 0 H TRP A 17 -6.166 -3.563 -3.639 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.286 -1.320 -1.950 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -3.650 -3.851 -2.380 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.270 -2.506 -1.322 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -5.829 -5.425 -1.575 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.628 -6.047 0.805 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.430 -1.727 1.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -6.245 -5.070 3.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.691 -1.640 3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.077 -3.293 4.640 1.00 0.00 H new ATOM 53 N THR A 18 -3.458 -0.721 -3.653 1.00 0.00 N ATOM 54 CA THR A 18 -2.674 -0.207 -4.765 1.00 0.00 C ATOM 55 C THR A 18 -1.192 -0.389 -4.474 1.00 0.00 C ATOM 56 O THR A 18 -0.756 -0.237 -3.330 1.00 0.00 O ATOM 57 CB THR A 18 -2.961 1.280 -5.037 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.472 2.082 -3.958 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.453 1.520 -5.216 1.00 0.00 C ATOM 0 H THR A 18 -3.315 -0.225 -2.773 1.00 0.00 H new ATOM 0 HA THR A 18 -2.958 -0.770 -5.654 1.00 0.00 H new ATOM 0 HB THR A 18 -2.449 1.561 -5.958 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.299 1.512 -3.180 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.631 2.578 -5.407 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.817 0.933 -6.059 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.981 1.221 -4.310 1.00 0.00 H new ATOM 67 N GLU A 19 -0.417 -0.704 -5.506 1.00 0.00 N ATOM 68 CA GLU A 19 1.013 -0.929 -5.341 1.00 0.00 C ATOM 69 C GLU A 19 1.831 0.252 -5.851 1.00 0.00 C ATOM 70 O GLU A 19 1.702 0.668 -7.002 1.00 0.00 O ATOM 71 CB GLU A 19 1.435 -2.205 -6.073 1.00 0.00 C ATOM 72 CG GLU A 19 2.885 -2.593 -5.832 1.00 0.00 C ATOM 73 CD GLU A 19 3.316 -3.783 -6.667 1.00 0.00 C ATOM 74 OE1 GLU A 19 2.940 -4.922 -6.320 1.00 0.00 O ATOM 75 OE2 GLU A 19 4.033 -3.575 -7.669 1.00 0.00 O ATOM 0 H GLU A 19 -0.754 -0.809 -6.463 1.00 0.00 H new ATOM 0 HA GLU A 19 1.208 -1.039 -4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.791 -3.025 -5.757 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.277 -2.069 -7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.528 -1.742 -6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.025 -2.825 -4.776 1.00 0.00 H new ATOM 82 N HIS A 20 2.675 0.785 -4.973 1.00 0.00 N ATOM 83 CA HIS A 20 3.539 1.909 -5.311 1.00 0.00 C ATOM 84 C HIS A 20 4.878 1.769 -4.594 1.00 0.00 C ATOM 85 O HIS A 20 5.023 0.941 -3.694 1.00 0.00 O ATOM 86 CB HIS A 20 2.868 3.231 -4.943 1.00 0.00 C ATOM 87 CG HIS A 20 1.731 3.596 -5.847 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.902 4.286 -7.030 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.402 3.358 -5.741 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.727 4.458 -7.611 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.197 3.905 -6.850 1.00 0.00 N ATOM 0 H HIS A 20 2.779 0.452 -4.014 1.00 0.00 H new ATOM 0 HA HIS A 20 3.715 1.906 -6.387 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.502 3.171 -3.918 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.612 4.027 -4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.094 2.836 -4.936 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.554 4.965 -8.549 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.197 3.886 -7.052 1.00 0.00 H new ATOM 100 N LYS A 21 5.854 2.581 -4.988 1.00 0.00 N ATOM 101 CA LYS A 21 7.181 2.512 -4.385 1.00 0.00 C ATOM 102 C LYS A 21 7.565 3.806 -3.671 1.00 0.00 C ATOM 103 O LYS A 21 7.726 4.852 -4.300 1.00 0.00 O ATOM 104 CB LYS A 21 8.225 2.177 -5.452 1.00 0.00 C ATOM 105 CG LYS A 21 8.038 0.802 -6.072 1.00 0.00 C ATOM 106 CD LYS A 21 9.097 0.514 -7.124 1.00 0.00 C ATOM 107 CE LYS A 21 8.934 -0.878 -7.712 1.00 0.00 C ATOM 108 NZ LYS A 21 9.951 -1.159 -8.761 1.00 0.00 N ATOM 0 H LYS A 21 5.753 3.289 -5.716 1.00 0.00 H new ATOM 0 HA LYS A 21 7.152 1.723 -3.634 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.184 2.930 -6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.219 2.234 -5.008 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.083 0.042 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.048 0.738 -6.524 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.032 1.256 -7.920 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.088 0.609 -6.680 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.017 -1.620 -6.918 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.936 -0.978 -8.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.806 -2.118 -9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.856 -0.467 -9.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.903 -1.089 -8.349 1.00 0.00 H new ATOM 122 N SER A 22 7.704 3.713 -2.349 1.00 0.00 N ATOM 123 CA SER A 22 8.098 4.849 -1.524 1.00 0.00 C ATOM 124 C SER A 22 9.345 5.523 -2.092 1.00 0.00 C ATOM 125 O SER A 22 10.250 4.843 -2.588 1.00 0.00 O ATOM 126 CB SER A 22 8.371 4.384 -0.096 1.00 0.00 C ATOM 127 OG SER A 22 8.853 5.449 0.703 1.00 0.00 O ATOM 0 H SER A 22 7.547 2.852 -1.824 1.00 0.00 H new ATOM 0 HA SER A 22 7.282 5.572 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.456 3.983 0.340 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.101 3.574 -0.107 1.00 0.00 H new ATOM 0 HG SER A 22 9.482 5.100 1.369 1.00 0.00 H new ATOM 133 N PRO A 23 9.424 6.867 -1.983 1.00 0.00 N ATOM 134 CA PRO A 23 10.546 7.653 -2.515 1.00 0.00 C ATOM 135 C PRO A 23 11.875 7.307 -1.860 1.00 0.00 C ATOM 136 O PRO A 23 12.939 7.632 -2.387 1.00 0.00 O ATOM 137 CB PRO A 23 10.159 9.107 -2.205 1.00 0.00 C ATOM 138 CG PRO A 23 8.696 9.067 -1.920 1.00 0.00 C ATOM 139 CD PRO A 23 8.444 7.728 -1.296 1.00 0.00 C ATOM 0 HA PRO A 23 10.697 7.456 -3.576 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.717 9.490 -1.350 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.379 9.762 -3.048 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.405 9.874 -1.247 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.115 9.189 -2.834 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.605 7.746 -0.218 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.421 7.390 -1.460 1.00 0.00 H new ATOM 147 N ASP A 24 11.814 6.657 -0.704 1.00 0.00 N ATOM 148 CA ASP A 24 13.020 6.263 0.012 1.00 0.00 C ATOM 149 C ASP A 24 13.526 4.923 -0.510 1.00 0.00 C ATOM 150 O ASP A 24 14.385 4.286 0.100 1.00 0.00 O ATOM 151 CB ASP A 24 12.747 6.177 1.516 1.00 0.00 C ATOM 152 CG ASP A 24 14.019 6.036 2.329 1.00 0.00 C ATOM 153 OD1 ASP A 24 14.688 7.063 2.565 1.00 0.00 O ATOM 154 OD2 ASP A 24 14.345 4.898 2.728 1.00 0.00 O ATOM 0 H ASP A 24 10.943 6.392 -0.243 1.00 0.00 H new ATOM 0 HA ASP A 24 13.787 7.019 -0.157 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.212 7.071 1.837 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.096 5.326 1.716 1.00 0.00 H new ATOM 159 N GLY A 25 12.983 4.506 -1.651 1.00 0.00 N ATOM 160 CA GLY A 25 13.378 3.244 -2.244 1.00 0.00 C ATOM 161 C GLY A 25 12.695 2.067 -1.581 1.00 0.00 C ATOM 162 O GLY A 25 13.306 1.014 -1.390 1.00 0.00 O ATOM 0 H GLY A 25 12.276 5.022 -2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.136 3.252 -3.307 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.459 3.128 -2.164 1.00 0.00 H new ATOM 166 N ARG A 26 11.425 2.245 -1.230 1.00 0.00 N ATOM 167 CA ARG A 26 10.659 1.188 -0.572 1.00 0.00 C ATOM 168 C ARG A 26 9.392 0.873 -1.356 1.00 0.00 C ATOM 169 O ARG A 26 9.025 1.602 -2.270 1.00 0.00 O ATOM 170 CB ARG A 26 10.286 1.596 0.858 1.00 0.00 C ATOM 171 CG ARG A 26 11.215 2.631 1.470 1.00 0.00 C ATOM 172 CD ARG A 26 12.594 2.058 1.750 1.00 0.00 C ATOM 173 NE ARG A 26 12.553 0.999 2.756 1.00 0.00 N ATOM 174 CZ ARG A 26 13.639 0.438 3.280 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.846 0.828 2.888 1.00 0.00 N ATOM 176 NH2 ARG A 26 13.520 -0.513 4.196 1.00 0.00 N ATOM 0 H ARG A 26 10.905 3.108 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 26 11.286 0.297 -0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.270 1.990 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.284 0.707 1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.306 3.482 0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.782 3.005 2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 26 13.017 1.664 0.826 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.256 2.855 2.089 1.00 0.00 H new ATOM 0 HE ARG A 26 11.641 0.672 3.074 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.942 1.559 2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.677 0.396 3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.594 -0.815 4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.354 -0.942 4.597 1.00 0.00 H new ATOM 190 N THR A 27 8.749 -0.238 -1.015 1.00 0.00 N ATOM 191 CA THR A 27 7.513 -0.639 -1.676 1.00 0.00 C ATOM 192 C THR A 27 6.338 -0.532 -0.709 1.00 0.00 C ATOM 193 O THR A 27 6.198 -1.352 0.201 1.00 0.00 O ATOM 194 CB THR A 27 7.602 -2.078 -2.217 1.00 0.00 C ATOM 195 OG1 THR A 27 8.703 -2.194 -3.125 1.00 0.00 O ATOM 196 CG2 THR A 27 6.314 -2.475 -2.923 1.00 0.00 C ATOM 0 H THR A 27 9.063 -0.877 -0.285 1.00 0.00 H new ATOM 0 HA THR A 27 7.358 0.035 -2.518 1.00 0.00 H new ATOM 0 HB THR A 27 7.755 -2.749 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.753 -3.113 -3.463 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.403 -3.495 -3.296 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.482 -2.416 -2.222 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.133 -1.798 -3.758 1.00 0.00 H new ATOM 204 N TYR A 28 5.493 0.477 -0.908 1.00 0.00 N ATOM 205 CA TYR A 28 4.344 0.687 -0.032 1.00 0.00 C ATOM 206 C TYR A 28 3.030 0.400 -0.754 1.00 0.00 C ATOM 207 O TYR A 28 2.987 0.307 -1.980 1.00 0.00 O ATOM 208 CB TYR A 28 4.351 2.119 0.519 1.00 0.00 C ATOM 209 CG TYR A 28 3.779 3.158 -0.424 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.585 3.803 -1.354 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.433 3.503 -0.375 1.00 0.00 C ATOM 212 CE1 TYR A 28 4.066 4.759 -2.208 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.907 4.457 -1.226 1.00 0.00 C ATOM 214 CZ TYR A 28 2.727 5.083 -2.139 1.00 0.00 C ATOM 215 OH TYR A 28 2.207 6.035 -2.990 1.00 0.00 O ATOM 0 H TYR A 28 5.581 1.157 -1.663 1.00 0.00 H new ATOM 0 HA TYR A 28 4.425 -0.013 0.799 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.784 2.140 1.449 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.376 2.395 0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.634 3.554 -1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.787 3.017 0.341 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.706 5.250 -2.926 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.858 4.710 -1.175 1.00 0.00 H new ATOM 0 HH TYR A 28 1.457 6.489 -2.553 1.00 0.00 H new ATOM 225 N TYR A 29 1.958 0.262 0.024 1.00 0.00 N ATOM 226 CA TYR A 29 0.636 -0.017 -0.530 1.00 0.00 C ATOM 227 C TYR A 29 -0.409 0.920 0.063 1.00 0.00 C ATOM 228 O TYR A 29 -0.230 1.452 1.156 1.00 0.00 O ATOM 229 CB TYR A 29 0.247 -1.471 -0.261 1.00 0.00 C ATOM 230 CG TYR A 29 1.122 -2.474 -0.977 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.390 -2.781 -0.500 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.682 -3.111 -2.131 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.195 -3.694 -1.153 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.481 -4.026 -2.788 1.00 0.00 C ATOM 235 CZ TYR A 29 2.737 -4.314 -2.297 1.00 0.00 C ATOM 236 OH TYR A 29 3.534 -5.224 -2.950 1.00 0.00 O ATOM 0 H TYR A 29 1.980 0.339 1.041 1.00 0.00 H new ATOM 0 HA TYR A 29 0.676 0.148 -1.607 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.296 -1.659 0.812 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.789 -1.623 -0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.752 -2.298 0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.300 -2.887 -2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.179 -3.921 -0.770 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.124 -4.514 -3.683 1.00 0.00 H new ATOM 0 HH TYR A 29 3.061 -5.568 -3.736 1.00 0.00 H new ATOM 246 N TYR A 30 -1.499 1.119 -0.668 1.00 0.00 N ATOM 247 CA TYR A 30 -2.576 1.996 -0.211 1.00 0.00 C ATOM 248 C TYR A 30 -3.927 1.288 -0.271 1.00 0.00 C ATOM 249 O TYR A 30 -4.315 0.752 -1.308 1.00 0.00 O ATOM 250 CB TYR A 30 -2.604 3.271 -1.059 1.00 0.00 C ATOM 251 CG TYR A 30 -3.786 4.182 -0.785 1.00 0.00 C ATOM 252 CD1 TYR A 30 -5.014 3.957 -1.399 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.673 5.269 0.073 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.094 4.787 -1.160 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.748 6.103 0.316 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.956 5.856 -0.302 1.00 0.00 C ATOM 257 OH TYR A 30 -7.029 6.684 -0.062 1.00 0.00 O ATOM 0 H TYR A 30 -1.663 0.687 -1.578 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.385 2.261 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.684 3.828 -0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.613 2.992 -2.113 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.126 3.121 -2.073 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.729 5.466 0.559 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.041 4.598 -1.644 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.643 6.943 0.986 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.765 7.388 0.567 1.00 0.00 H new ATOM 267 N ASN A 31 -4.638 1.297 0.853 1.00 0.00 N ATOM 268 CA ASN A 31 -5.951 0.668 0.938 1.00 0.00 C ATOM 269 C ASN A 31 -7.017 1.581 0.340 1.00 0.00 C ATOM 270 O ASN A 31 -7.246 2.683 0.836 1.00 0.00 O ATOM 271 CB ASN A 31 -6.293 0.354 2.395 1.00 0.00 C ATOM 272 CG ASN A 31 -7.468 -0.594 2.530 1.00 0.00 C ATOM 273 OD1 ASN A 31 -8.353 -0.631 1.675 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.483 -1.367 3.609 1.00 0.00 N ATOM 0 H ASN A 31 -4.325 1.735 1.720 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.926 -0.262 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.421 -0.083 2.882 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.519 1.283 2.919 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.249 -2.025 3.755 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.729 -1.303 4.292 1.00 0.00 H new ATOM 281 N THR A 32 -7.666 1.118 -0.726 1.00 0.00 N ATOM 282 CA THR A 32 -8.701 1.905 -1.387 1.00 0.00 C ATOM 283 C THR A 32 -10.067 1.686 -0.744 1.00 0.00 C ATOM 284 O THR A 32 -10.965 2.516 -0.882 1.00 0.00 O ATOM 285 CB THR A 32 -8.790 1.574 -2.890 1.00 0.00 C ATOM 286 OG1 THR A 32 -9.755 2.424 -3.523 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.174 0.118 -3.109 1.00 0.00 C ATOM 0 H THR A 32 -7.494 0.206 -1.148 1.00 0.00 H new ATOM 0 HA THR A 32 -8.417 2.951 -1.270 1.00 0.00 H new ATOM 0 HB THR A 32 -7.808 1.743 -3.331 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.804 2.208 -4.478 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.229 -0.087 -4.178 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.424 -0.529 -2.654 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.145 -0.075 -2.652 1.00 0.00 H new ATOM 295 N GLU A 33 -10.219 0.568 -0.041 1.00 0.00 N ATOM 296 CA GLU A 33 -11.478 0.251 0.626 1.00 0.00 C ATOM 297 C GLU A 33 -11.647 1.094 1.885 1.00 0.00 C ATOM 298 O GLU A 33 -12.697 1.698 2.105 1.00 0.00 O ATOM 299 CB GLU A 33 -11.536 -1.236 0.980 1.00 0.00 C ATOM 300 CG GLU A 33 -12.842 -1.659 1.635 1.00 0.00 C ATOM 301 CD GLU A 33 -14.047 -1.409 0.750 1.00 0.00 C ATOM 302 OE1 GLU A 33 -14.409 -2.316 -0.030 1.00 0.00 O ATOM 303 OE2 GLU A 33 -14.631 -0.309 0.838 1.00 0.00 O ATOM 0 H GLU A 33 -9.488 -0.133 0.082 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.293 0.482 -0.060 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -11.388 -1.822 0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.710 -1.473 1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.792 -2.719 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.966 -1.117 2.573 1.00 0.00 H new ATOM 310 N THR A 34 -10.604 1.128 2.709 1.00 0.00 N ATOM 311 CA THR A 34 -10.627 1.900 3.944 1.00 0.00 C ATOM 312 C THR A 34 -10.144 3.325 3.694 1.00 0.00 C ATOM 313 O THR A 34 -10.413 4.233 4.483 1.00 0.00 O ATOM 314 CB THR A 34 -9.740 1.252 5.023 1.00 0.00 C ATOM 315 OG1 THR A 34 -10.081 -0.131 5.172 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.896 1.962 6.359 1.00 0.00 C ATOM 0 H THR A 34 -9.731 0.628 2.542 1.00 0.00 H new ATOM 0 HA THR A 34 -11.658 1.919 4.297 1.00 0.00 H new ATOM 0 HB THR A 34 -8.702 1.340 4.704 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.511 -0.536 5.859 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.258 1.483 7.102 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.606 3.007 6.252 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.935 1.905 6.682 1.00 0.00 H new ATOM 324 N LYS A 35 -9.425 3.503 2.586 1.00 0.00 N ATOM 325 CA LYS A 35 -8.889 4.807 2.203 1.00 0.00 C ATOM 326 C LYS A 35 -7.804 5.250 3.175 1.00 0.00 C ATOM 327 O LYS A 35 -7.964 6.227 3.906 1.00 0.00 O ATOM 328 CB LYS A 35 -10.003 5.856 2.136 1.00 0.00 C ATOM 329 CG LYS A 35 -11.153 5.466 1.222 1.00 0.00 C ATOM 330 CD LYS A 35 -12.229 6.540 1.194 1.00 0.00 C ATOM 331 CE LYS A 35 -13.376 6.158 0.273 1.00 0.00 C ATOM 332 NZ LYS A 35 -14.040 4.895 0.703 1.00 0.00 N ATOM 0 H LYS A 35 -9.199 2.752 1.933 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.447 4.711 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.390 6.027 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.581 6.800 1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.777 5.299 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.585 4.524 1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.610 6.701 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.794 7.483 0.863 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -14.109 6.964 0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.001 6.043 -0.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.940 4.785 0.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.420 4.087 0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.224 4.930 1.726 1.00 0.00 H new ATOM 346 N GLN A 36 -6.697 4.517 3.171 1.00 0.00 N ATOM 347 CA GLN A 36 -5.575 4.815 4.049 1.00 0.00 C ATOM 348 C GLN A 36 -4.268 4.320 3.439 1.00 0.00 C ATOM 349 O GLN A 36 -4.273 3.532 2.495 1.00 0.00 O ATOM 350 CB GLN A 36 -5.789 4.160 5.411 1.00 0.00 C ATOM 351 CG GLN A 36 -6.053 2.667 5.321 1.00 0.00 C ATOM 352 CD GLN A 36 -6.197 2.012 6.681 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.938 1.044 6.838 1.00 0.00 O ATOM 354 NE2 GLN A 36 -5.483 2.536 7.672 1.00 0.00 N ATOM 0 H GLN A 36 -6.553 3.708 2.566 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.514 5.896 4.174 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.909 4.330 6.031 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.629 4.642 5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.962 2.498 4.743 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.237 2.191 4.778 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.880 3.340 7.497 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.538 2.134 8.608 1.00 0.00 H new ATOM 363 N SER A 37 -3.153 4.783 3.989 1.00 0.00 N ATOM 364 CA SER A 37 -1.839 4.383 3.501 1.00 0.00 C ATOM 365 C SER A 37 -1.211 3.374 4.454 1.00 0.00 C ATOM 366 O SER A 37 -1.237 3.560 5.672 1.00 0.00 O ATOM 367 CB SER A 37 -0.937 5.607 3.352 1.00 0.00 C ATOM 368 OG SER A 37 -1.573 6.617 2.586 1.00 0.00 O ATOM 0 H SER A 37 -3.132 5.435 4.773 1.00 0.00 H new ATOM 0 HA SER A 37 -1.954 3.915 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.683 5.998 4.337 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.001 5.318 2.873 1.00 0.00 H new ATOM 0 HG SER A 37 -1.037 6.809 1.788 1.00 0.00 H new ATOM 374 N THR A 38 -0.646 2.307 3.899 1.00 0.00 N ATOM 375 CA THR A 38 -0.041 1.260 4.714 1.00 0.00 C ATOM 376 C THR A 38 1.318 0.812 4.175 1.00 0.00 C ATOM 377 O THR A 38 1.608 0.946 2.985 1.00 0.00 O ATOM 378 CB THR A 38 -0.967 0.033 4.793 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.367 -0.987 5.598 1.00 0.00 O ATOM 380 CG2 THR A 38 -1.254 -0.518 3.404 1.00 0.00 C ATOM 0 H THR A 38 -0.594 2.145 2.893 1.00 0.00 H new ATOM 0 HA THR A 38 0.106 1.689 5.705 1.00 0.00 H new ATOM 0 HB THR A 38 -1.907 0.347 5.247 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.965 -1.762 5.643 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.910 -1.385 3.485 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.739 0.250 2.801 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.318 -0.814 2.930 1.00 0.00 H new ATOM 388 N TRP A 39 2.142 0.275 5.071 1.00 0.00 N ATOM 389 CA TRP A 39 3.471 -0.218 4.714 1.00 0.00 C ATOM 390 C TRP A 39 3.473 -1.742 4.669 1.00 0.00 C ATOM 391 O TRP A 39 2.570 -2.383 5.207 1.00 0.00 O ATOM 392 CB TRP A 39 4.511 0.256 5.731 1.00 0.00 C ATOM 393 CG TRP A 39 4.886 1.696 5.594 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.479 2.736 6.378 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.767 2.247 4.616 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.050 3.908 5.937 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.847 3.630 4.856 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.495 1.699 3.560 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.629 4.474 4.070 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.270 2.533 2.786 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.331 3.906 3.044 1.00 0.00 C ATOM 0 H TRP A 39 1.910 0.169 6.059 1.00 0.00 H new ATOM 0 HA TRP A 39 3.726 0.176 3.730 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.124 0.086 6.736 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.409 -0.354 5.628 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.808 2.652 7.220 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.905 4.831 6.346 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.452 0.640 3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.678 5.535 4.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.840 2.120 1.967 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.948 4.533 2.417 1.00 0.00 H new ATOM 412 N GLU A 40 4.493 -2.310 4.031 1.00 0.00 N ATOM 413 CA GLU A 40 4.628 -3.761 3.920 1.00 0.00 C ATOM 414 C GLU A 40 3.485 -4.367 3.109 1.00 0.00 C ATOM 415 O GLU A 40 2.322 -3.996 3.274 1.00 0.00 O ATOM 416 CB GLU A 40 4.680 -4.400 5.312 1.00 0.00 C ATOM 417 CG GLU A 40 4.933 -5.899 5.288 1.00 0.00 C ATOM 418 CD GLU A 40 4.951 -6.506 6.678 1.00 0.00 C ATOM 419 OE1 GLU A 40 3.861 -6.823 7.201 1.00 0.00 O ATOM 420 OE2 GLU A 40 6.053 -6.665 7.243 1.00 0.00 O ATOM 0 H GLU A 40 5.242 -1.785 3.580 1.00 0.00 H new ATOM 0 HA GLU A 40 5.561 -3.968 3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.465 -3.917 5.894 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.738 -4.208 5.826 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.160 -6.385 4.692 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.886 -6.096 4.796 1.00 0.00 H new ATOM 427 N LYS A 41 3.828 -5.301 2.229 1.00 0.00 N ATOM 428 CA LYS A 41 2.837 -5.966 1.391 1.00 0.00 C ATOM 429 C LYS A 41 1.910 -6.842 2.232 1.00 0.00 C ATOM 430 O LYS A 41 2.369 -7.577 3.108 1.00 0.00 O ATOM 431 CB LYS A 41 3.533 -6.818 0.326 1.00 0.00 C ATOM 432 CG LYS A 41 4.484 -7.856 0.903 1.00 0.00 C ATOM 433 CD LYS A 41 5.096 -8.717 -0.190 1.00 0.00 C ATOM 434 CE LYS A 41 6.067 -9.737 0.384 1.00 0.00 C ATOM 435 NZ LYS A 41 5.412 -10.632 1.376 1.00 0.00 N ATOM 0 H LYS A 41 4.786 -5.615 2.077 1.00 0.00 H new ATOM 0 HA LYS A 41 2.237 -5.199 0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.777 -7.324 -0.274 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.087 -6.163 -0.346 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.276 -7.356 1.460 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.948 -8.489 1.610 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.305 -9.232 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.616 -8.082 -0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.484 -10.336 -0.425 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.900 -9.218 0.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.034 -11.441 1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.233 -10.105 2.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.510 -10.977 0.990 1.00 0.00 H new ATOM 449 N PRO A 42 0.586 -6.779 1.979 1.00 0.00 N ATOM 450 CA PRO A 42 -0.395 -7.576 2.719 1.00 0.00 C ATOM 451 C PRO A 42 -0.439 -9.025 2.246 1.00 0.00 C ATOM 452 O PRO A 42 0.475 -9.495 1.569 1.00 0.00 O ATOM 453 CB PRO A 42 -1.715 -6.873 2.409 1.00 0.00 C ATOM 454 CG PRO A 42 -1.516 -6.288 1.053 1.00 0.00 C ATOM 455 CD PRO A 42 -0.057 -5.924 0.960 1.00 0.00 C ATOM 0 HA PRO A 42 -0.162 -7.633 3.782 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.550 -7.573 2.421 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.936 -6.101 3.146 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.789 -7.003 0.277 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.146 -5.410 0.912 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.341 -6.120 -0.036 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.105 -4.866 1.166 1.00 0.00 H new TER 463 PRO A 42 ATOM 464 N PRO B 5 -2.987 9.519 -7.720 1.00 0.00 N ATOM 465 CA PRO B 5 -2.076 8.600 -7.034 1.00 0.00 C ATOM 466 C PRO B 5 -2.241 8.662 -5.517 1.00 0.00 C ATOM 467 O PRO B 5 -2.558 9.714 -4.963 1.00 0.00 O ATOM 468 CB PRO B 5 -0.697 9.111 -7.445 1.00 0.00 C ATOM 469 CG PRO B 5 -0.891 10.569 -7.690 1.00 0.00 C ATOM 470 CD PRO B 5 -2.290 10.719 -8.229 1.00 0.00 C ATOM 0 HA PRO B 5 -2.256 7.558 -7.300 1.00 0.00 H new ATOM 0 HB2 PRO B 5 0.040 8.936 -6.661 1.00 0.00 H new ATOM 0 HB3 PRO B 5 -0.337 8.603 -8.340 1.00 0.00 H new ATOM 0 HG2 PRO B 5 -0.765 11.139 -6.770 1.00 0.00 H new ATOM 0 HG3 PRO B 5 -0.157 10.946 -8.402 1.00 0.00 H new ATOM 0 HD2 PRO B 5 -2.760 11.636 -7.875 1.00 0.00 H new ATOM 0 HD3 PRO B 5 -2.299 10.756 -9.318 1.00 0.00 H new ATOM 478 N PRO B 6 -2.025 7.526 -4.823 1.00 0.00 N ATOM 479 CA PRO B 6 -2.172 7.436 -3.368 1.00 0.00 C ATOM 480 C PRO B 6 -0.992 8.020 -2.588 1.00 0.00 C ATOM 481 O PRO B 6 0.152 7.973 -3.045 1.00 0.00 O ATOM 482 CB PRO B 6 -2.283 5.928 -3.106 1.00 0.00 C ATOM 483 CG PRO B 6 -2.317 5.273 -4.448 1.00 0.00 C ATOM 484 CD PRO B 6 -1.646 6.227 -5.390 1.00 0.00 C ATOM 0 HA PRO B 6 -3.031 8.016 -3.032 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.436 5.571 -2.520 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.184 5.697 -2.537 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.798 4.315 -4.428 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.342 5.074 -4.759 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.565 6.089 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -2.001 6.108 -6.414 1.00 0.00 H new ATOM 492 N PRO B 7 -1.264 8.561 -1.381 1.00 0.00 N ATOM 493 CA PRO B 7 -0.245 9.154 -0.514 1.00 0.00 C ATOM 494 C PRO B 7 0.554 8.088 0.224 1.00 0.00 C ATOM 495 O PRO B 7 0.038 7.013 0.521 1.00 0.00 O ATOM 496 CB PRO B 7 -1.051 10.000 0.487 1.00 0.00 C ATOM 497 CG PRO B 7 -2.487 9.872 0.079 1.00 0.00 C ATOM 498 CD PRO B 7 -2.584 8.620 -0.744 1.00 0.00 C ATOM 0 HA PRO B 7 0.482 9.735 -1.081 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.902 9.644 1.506 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.731 11.042 0.463 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.135 9.813 0.953 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.806 10.741 -0.497 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.778 7.742 -0.127 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.388 8.677 -1.478 1.00 0.00 H new ATOM 506 N LEU B 8 1.815 8.388 0.519 1.00 0.00 N ATOM 507 CA LEU B 8 2.667 7.437 1.223 1.00 0.00 C ATOM 508 C LEU B 8 2.332 7.425 2.717 1.00 0.00 C ATOM 509 O LEU B 8 1.980 8.459 3.285 1.00 0.00 O ATOM 510 CB LEU B 8 4.133 7.837 1.009 1.00 0.00 C ATOM 511 CG LEU B 8 5.166 7.088 1.849 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.600 5.821 1.138 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.364 7.979 2.135 1.00 0.00 C ATOM 0 H LEU B 8 2.266 9.273 0.284 1.00 0.00 H new ATOM 0 HA LEU B 8 2.498 6.434 0.831 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.377 7.693 -0.043 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.231 8.903 1.216 1.00 0.00 H new ATOM 0 HG LEU B 8 4.710 6.812 2.800 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.336 5.296 1.747 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.734 5.178 0.980 1.00 0.00 H new ATOM 0 HD13 LEU B 8 6.042 6.077 0.175 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.091 7.430 2.734 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.824 8.283 1.195 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.037 8.864 2.681 1.00 0.00 H new ATOM 525 N PRO B 9 2.441 6.253 3.378 1.00 0.00 N ATOM 526 CA PRO B 9 2.168 6.119 4.805 1.00 0.00 C ATOM 527 C PRO B 9 3.340 6.593 5.661 1.00 0.00 C ATOM 528 O PRO B 9 4.494 6.492 5.244 1.00 0.00 O ATOM 529 CB PRO B 9 1.928 4.615 5.007 1.00 0.00 C ATOM 530 CG PRO B 9 2.091 3.976 3.662 1.00 0.00 C ATOM 531 CD PRO B 9 2.812 4.962 2.791 1.00 0.00 C ATOM 0 HA PRO B 9 1.319 6.732 5.109 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.639 4.201 5.722 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.930 4.431 5.406 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.656 3.047 3.742 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.120 3.723 3.236 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.890 4.805 2.810 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.498 4.887 1.750 1.00 0.00 H new ATOM 539 N PRO B 10 3.068 7.117 6.869 1.00 0.00 N ATOM 540 CA PRO B 10 4.123 7.590 7.768 1.00 0.00 C ATOM 541 C PRO B 10 4.867 6.441 8.440 1.00 0.00 C ATOM 542 O PRO B 10 5.780 5.876 7.802 1.00 0.00 O ATOM 543 CB PRO B 10 3.354 8.415 8.801 1.00 0.00 C ATOM 544 CG PRO B 10 2.002 7.792 8.846 1.00 0.00 C ATOM 545 CD PRO B 10 1.723 7.290 7.455 1.00 0.00 C ATOM 546 OXT PRO B 10 4.534 6.113 9.599 1.00 0.00 O ATOM 0 HA PRO B 10 4.894 8.153 7.241 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.839 8.381 9.777 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.298 9.464 8.509 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.974 6.975 9.567 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.250 8.517 9.156 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.170 6.351 7.472 1.00 0.00 H new ATOM 0 HD3 PRO B 10 1.126 8.002 6.885 1.00 0.00 H new TER 554 PRO B 10