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 : amide:sc= -2.11! X(o=-2.1!,f=-2) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 18 THR OG1 : rot 105:sc= -1.65! USER MOD Set 2.2: A 20 HIS :FLIP no HD1:sc= -0.906 F(o=-3.5,f=-2.6) USER MOD Single : A 15 SER OG : rot 180:sc= 0.123 USER MOD Single : A 16 MET CE :methyl 180:sc= -0.993 (180deg=-0.993) USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= -1.96! (180deg=-3.72!) USER MOD Single : A 22 SER OG : rot -140:sc= -0.161 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -145:sc= 0.499 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.565 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -33:sc= 0.988 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 37 SER OG : rot -128:sc= 1.26 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0728 USER MOD Single : A 41 LYS NZ :NH3+ 166:sc= -0.0647 (180deg=-0.283) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 15 -8.944 -7.486 -0.111 1.00 0.00 N ATOM 2 CA SER A 15 -8.773 -6.916 -1.440 1.00 0.00 C ATOM 3 C SER A 15 -8.853 -5.396 -1.383 1.00 0.00 C ATOM 4 O SER A 15 -8.859 -4.813 -0.298 1.00 0.00 O ATOM 5 CB SER A 15 -9.838 -7.466 -2.392 1.00 0.00 C ATOM 6 OG SER A 15 -9.577 -7.087 -3.732 1.00 0.00 O ATOM 0 HA SER A 15 -7.788 -7.197 -1.813 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.868 -8.553 -2.319 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.820 -7.100 -2.093 1.00 0.00 H new ATOM 0 HG SER A 15 -10.272 -7.454 -4.317 1.00 0.00 H new ATOM 12 N MET A 16 -8.899 -4.762 -2.554 1.00 0.00 N ATOM 13 CA MET A 16 -8.985 -3.306 -2.643 1.00 0.00 C ATOM 14 C MET A 16 -7.676 -2.651 -2.200 1.00 0.00 C ATOM 15 O MET A 16 -7.646 -1.874 -1.243 1.00 0.00 O ATOM 16 CB MET A 16 -10.155 -2.792 -1.797 1.00 0.00 C ATOM 17 CG MET A 16 -11.473 -3.488 -2.095 1.00 0.00 C ATOM 18 SD MET A 16 -12.816 -2.923 -1.031 1.00 0.00 S ATOM 19 CE MET A 16 -12.931 -1.203 -1.516 1.00 0.00 C ATOM 0 H MET A 16 -8.878 -5.236 -3.457 1.00 0.00 H new ATOM 0 HA MET A 16 -9.160 -3.037 -3.685 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.915 -2.923 -0.742 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.272 -1.722 -1.966 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.743 -3.315 -3.137 1.00 0.00 H new ATOM 0 HG3 MET A 16 -11.347 -4.564 -1.973 1.00 0.00 H new ATOM 0 HE1 MET A 16 -13.721 -0.716 -0.944 1.00 0.00 H new ATOM 0 HE2 MET A 16 -11.981 -0.705 -1.320 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.161 -1.139 -2.579 1.00 0.00 H new ATOM 29 N TRP A 17 -6.592 -2.967 -2.910 1.00 0.00 N ATOM 30 CA TRP A 17 -5.277 -2.411 -2.597 1.00 0.00 C ATOM 31 C TRP A 17 -4.590 -1.884 -3.855 1.00 0.00 C ATOM 32 O TRP A 17 -4.984 -2.213 -4.974 1.00 0.00 O ATOM 33 CB TRP A 17 -4.384 -3.473 -1.950 1.00 0.00 C ATOM 34 CG TRP A 17 -4.939 -4.059 -0.686 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.816 -5.099 -0.582 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.643 -3.648 0.655 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.090 -5.356 0.739 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.380 -4.482 1.517 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.827 -2.658 1.209 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.325 -4.354 2.902 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.773 -2.536 2.585 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.518 -3.379 3.417 1.00 0.00 C ATOM 0 H TRP A 17 -6.600 -3.605 -3.706 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.428 -1.586 -1.901 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.218 -4.277 -2.667 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.411 -3.031 -1.735 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.234 -5.641 -1.417 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.720 -6.080 1.084 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.250 -2.001 0.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.900 -5.002 3.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.144 -1.776 3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.454 -3.257 4.488 1.00 0.00 H new ATOM 53 N THR A 18 -3.561 -1.065 -3.658 1.00 0.00 N ATOM 54 CA THR A 18 -2.793 -0.508 -4.768 1.00 0.00 C ATOM 55 C THR A 18 -1.302 -0.702 -4.518 1.00 0.00 C ATOM 56 O THR A 18 -0.848 -0.639 -3.377 1.00 0.00 O ATOM 57 CB THR A 18 -3.071 0.993 -4.975 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.242 1.767 -4.104 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.533 1.319 -4.712 1.00 0.00 C ATOM 0 H THR A 18 -3.238 -0.771 -2.736 1.00 0.00 H new ATOM 0 HA THR A 18 -3.103 -1.039 -5.668 1.00 0.00 H new ATOM 0 HB THR A 18 -2.843 1.241 -6.012 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.516 2.174 -4.620 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.701 2.385 -4.865 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.162 0.750 -5.397 1.00 0.00 H new ATOM 0 HG23 THR A 18 -4.785 1.056 -3.685 1.00 0.00 H new ATOM 67 N GLU A 19 -0.543 -0.926 -5.586 1.00 0.00 N ATOM 68 CA GLU A 19 0.894 -1.149 -5.464 1.00 0.00 C ATOM 69 C GLU A 19 1.693 0.075 -5.898 1.00 0.00 C ATOM 70 O GLU A 19 1.531 0.580 -7.009 1.00 0.00 O ATOM 71 CB GLU A 19 1.307 -2.370 -6.293 1.00 0.00 C ATOM 72 CG GLU A 19 2.783 -2.726 -6.182 1.00 0.00 C ATOM 73 CD GLU A 19 3.660 -1.901 -7.107 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.675 -2.190 -8.322 1.00 0.00 O ATOM 75 OE2 GLU A 19 4.334 -0.972 -6.615 1.00 0.00 O ATOM 0 H GLU A 19 -0.897 -0.958 -6.542 1.00 0.00 H new ATOM 0 HA GLU A 19 1.115 -1.333 -4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.713 -3.228 -5.978 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.067 -2.183 -7.340 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.111 -2.580 -5.153 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.915 -3.783 -6.411 1.00 0.00 H new ATOM 82 N HIS A 20 2.561 0.540 -5.004 1.00 0.00 N ATOM 83 CA HIS A 20 3.411 1.697 -5.270 1.00 0.00 C ATOM 84 C HIS A 20 4.740 1.559 -4.533 1.00 0.00 C ATOM 85 O HIS A 20 4.919 0.643 -3.728 1.00 0.00 O ATOM 86 CB HIS A 20 2.706 2.990 -4.855 1.00 0.00 C ATOM 87 CG HIS A 20 1.554 3.355 -5.737 1.00 0.00 C ATOM 88 ND1 HIS A 20 0.220 3.217 -5.556 1.00 0.00 N flip ATOM 89 CD2 HIS A 20 1.711 3.937 -6.978 1.00 0.00 C flip ATOM 90 CE1 HIS A 20 -0.397 3.714 -6.678 1.00 0.00 C flip ATOM 91 NE2 HIS A 20 0.523 4.142 -7.519 1.00 0.00 N flip ATOM 0 H HIS A 20 2.695 0.129 -4.080 1.00 0.00 H new ATOM 0 HA HIS A 20 3.608 1.740 -6.341 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.349 2.886 -3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.429 3.806 -4.860 1.00 0.00 H new ATOM 0 HD2 HIS A 20 2.657 4.186 -7.436 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.464 3.748 -6.844 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.348 4.561 -8.433 1.00 0.00 H new ATOM 100 N LYS A 21 5.670 2.469 -4.802 1.00 0.00 N ATOM 101 CA LYS A 21 6.981 2.416 -4.166 1.00 0.00 C ATOM 102 C LYS A 21 7.403 3.764 -3.586 1.00 0.00 C ATOM 103 O LYS A 21 7.547 4.747 -4.313 1.00 0.00 O ATOM 104 CB LYS A 21 8.030 1.940 -5.171 1.00 0.00 C ATOM 105 CG LYS A 21 7.787 0.530 -5.683 1.00 0.00 C ATOM 106 CD LYS A 21 8.780 0.147 -6.771 1.00 0.00 C ATOM 107 CE LYS A 21 8.352 0.672 -8.135 1.00 0.00 C ATOM 108 NZ LYS A 21 8.382 2.160 -8.199 1.00 0.00 N ATOM 0 H LYS A 21 5.542 3.246 -5.450 1.00 0.00 H new ATOM 0 HA LYS A 21 6.907 1.711 -3.338 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.048 2.627 -6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.014 1.983 -4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.863 -0.176 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.772 0.455 -6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.764 0.543 -6.521 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.874 -0.938 -6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.009 0.264 -8.902 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.345 0.320 -8.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.573 2.462 -9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.463 2.539 -7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.131 2.519 -7.573 1.00 0.00 H new ATOM 122 N SER A 22 7.594 3.792 -2.268 1.00 0.00 N ATOM 123 CA SER A 22 8.029 4.995 -1.570 1.00 0.00 C ATOM 124 C SER A 22 9.306 5.551 -2.196 1.00 0.00 C ATOM 125 O SER A 22 10.206 4.789 -2.562 1.00 0.00 O ATOM 126 CB SER A 22 8.286 4.683 -0.100 1.00 0.00 C ATOM 127 OG SER A 22 8.503 5.869 0.645 1.00 0.00 O ATOM 0 H SER A 22 7.452 2.986 -1.660 1.00 0.00 H new ATOM 0 HA SER A 22 7.238 5.741 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.436 4.141 0.314 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.154 4.030 -0.010 1.00 0.00 H new ATOM 0 HG SER A 22 9.220 5.720 1.296 1.00 0.00 H new ATOM 133 N PRO A 23 9.412 6.893 -2.285 1.00 0.00 N ATOM 134 CA PRO A 23 10.571 7.568 -2.883 1.00 0.00 C ATOM 135 C PRO A 23 11.867 7.266 -2.142 1.00 0.00 C ATOM 136 O PRO A 23 12.958 7.450 -2.681 1.00 0.00 O ATOM 137 CB PRO A 23 10.228 9.061 -2.770 1.00 0.00 C ATOM 138 CG PRO A 23 8.755 9.107 -2.546 1.00 0.00 C ATOM 139 CD PRO A 23 8.419 7.859 -1.787 1.00 0.00 C ATOM 0 HA PRO A 23 10.742 7.236 -3.907 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.767 9.528 -1.945 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.506 9.599 -3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.473 9.996 -1.982 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.216 9.146 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.503 8.006 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.399 7.528 -1.985 1.00 0.00 H new ATOM 147 N ASP A 24 11.741 6.806 -0.902 1.00 0.00 N ATOM 148 CA ASP A 24 12.905 6.471 -0.094 1.00 0.00 C ATOM 149 C ASP A 24 13.474 5.121 -0.515 1.00 0.00 C ATOM 150 O ASP A 24 14.412 4.611 0.098 1.00 0.00 O ATOM 151 CB ASP A 24 12.532 6.444 1.389 1.00 0.00 C ATOM 152 CG ASP A 24 11.931 7.756 1.858 1.00 0.00 C ATOM 153 OD1 ASP A 24 12.701 8.647 2.273 1.00 0.00 O ATOM 154 OD2 ASP A 24 10.690 7.891 1.808 1.00 0.00 O ATOM 0 H ASP A 24 10.846 6.657 -0.436 1.00 0.00 H new ATOM 0 HA ASP A 24 13.666 7.235 -0.251 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.821 5.637 1.567 1.00 0.00 H new ATOM 0 HB3 ASP A 24 13.420 6.222 1.980 1.00 0.00 H new ATOM 159 N GLY A 25 12.895 4.547 -1.568 1.00 0.00 N ATOM 160 CA GLY A 25 13.349 3.262 -2.061 1.00 0.00 C ATOM 161 C GLY A 25 12.633 2.103 -1.400 1.00 0.00 C ATOM 162 O GLY A 25 13.210 1.029 -1.227 1.00 0.00 O ATOM 0 H GLY A 25 12.117 4.953 -2.088 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.194 3.214 -3.139 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.421 3.168 -1.889 1.00 0.00 H new ATOM 166 N ARG A 26 11.372 2.315 -1.031 1.00 0.00 N ATOM 167 CA ARG A 26 10.585 1.272 -0.377 1.00 0.00 C ATOM 168 C ARG A 26 9.347 0.932 -1.200 1.00 0.00 C ATOM 169 O ARG A 26 8.990 1.656 -2.126 1.00 0.00 O ATOM 170 CB ARG A 26 10.151 1.710 1.028 1.00 0.00 C ATOM 171 CG ARG A 26 10.889 2.928 1.567 1.00 0.00 C ATOM 172 CD ARG A 26 12.148 2.538 2.327 1.00 0.00 C ATOM 173 NE ARG A 26 13.088 1.785 1.501 1.00 0.00 N ATOM 174 CZ ARG A 26 14.388 1.691 1.767 1.00 0.00 C ATOM 175 NH1 ARG A 26 14.896 2.293 2.834 1.00 0.00 N ATOM 176 NH2 ARG A 26 15.181 0.991 0.967 1.00 0.00 N ATOM 0 H ARG A 26 10.875 3.194 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 26 11.218 0.388 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.083 1.926 1.014 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.299 0.878 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.154 3.587 0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.228 3.491 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.637 3.438 2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.874 1.941 3.196 1.00 0.00 H new ATOM 0 HE ARG A 26 12.728 1.305 0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.289 2.830 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.893 2.219 3.035 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.794 0.524 0.147 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.178 0.920 1.172 1.00 0.00 H new ATOM 190 N THR A 27 8.709 -0.184 -0.867 1.00 0.00 N ATOM 191 CA THR A 27 7.500 -0.612 -1.564 1.00 0.00 C ATOM 192 C THR A 27 6.294 -0.501 -0.637 1.00 0.00 C ATOM 193 O THR A 27 6.163 -1.267 0.318 1.00 0.00 O ATOM 194 CB THR A 27 7.622 -2.062 -2.069 1.00 0.00 C ATOM 195 OG1 THR A 27 8.780 -2.195 -2.902 1.00 0.00 O ATOM 196 CG2 THR A 27 6.382 -2.469 -2.853 1.00 0.00 C ATOM 0 H THR A 27 9.008 -0.809 -0.119 1.00 0.00 H new ATOM 0 HA THR A 27 7.367 0.042 -2.425 1.00 0.00 H new ATOM 0 HB THR A 27 7.718 -2.717 -1.203 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.851 -3.120 -3.218 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.492 -3.497 -3.199 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.505 -2.394 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.261 -1.808 -3.711 1.00 0.00 H new ATOM 204 N TYR A 28 5.411 0.455 -0.922 1.00 0.00 N ATOM 205 CA TYR A 28 4.229 0.665 -0.091 1.00 0.00 C ATOM 206 C TYR A 28 2.946 0.398 -0.873 1.00 0.00 C ATOM 207 O TYR A 28 2.958 0.343 -2.102 1.00 0.00 O ATOM 208 CB TYR A 28 4.224 2.087 0.478 1.00 0.00 C ATOM 209 CG TYR A 28 3.679 3.138 -0.466 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.478 3.692 -1.460 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.369 3.585 -0.353 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.985 4.661 -2.312 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.868 4.552 -1.203 1.00 0.00 C ATOM 214 CZ TYR A 28 2.680 5.088 -2.181 1.00 0.00 C ATOM 215 OH TYR A 28 2.185 6.052 -3.030 1.00 0.00 O ATOM 0 H TYR A 28 5.491 1.091 -1.715 1.00 0.00 H new ATOM 0 HA TYR A 28 4.269 -0.045 0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.632 2.097 1.393 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.243 2.358 0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.500 3.360 -1.568 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.731 3.169 0.413 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.619 5.083 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.846 4.887 -1.102 1.00 0.00 H new ATOM 0 HH TYR A 28 1.559 6.627 -2.542 1.00 0.00 H new ATOM 225 N TYR A 29 1.842 0.232 -0.151 1.00 0.00 N ATOM 226 CA TYR A 29 0.554 -0.042 -0.782 1.00 0.00 C ATOM 227 C TYR A 29 -0.543 0.842 -0.198 1.00 0.00 C ATOM 228 O TYR A 29 -0.466 1.262 0.956 1.00 0.00 O ATOM 229 CB TYR A 29 0.182 -1.517 -0.605 1.00 0.00 C ATOM 230 CG TYR A 29 1.150 -2.474 -1.269 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.406 -2.710 -0.725 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.805 -3.140 -2.438 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.293 -3.580 -1.329 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.686 -4.014 -3.047 1.00 0.00 C ATOM 235 CZ TYR A 29 2.928 -4.230 -2.489 1.00 0.00 C ATOM 236 OH TYR A 29 3.809 -5.098 -3.093 1.00 0.00 O ATOM 0 H TYR A 29 1.812 0.282 0.867 1.00 0.00 H new ATOM 0 HA TYR A 29 0.646 0.182 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.133 -1.745 0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.815 -1.682 -1.013 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.694 -2.205 0.185 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.167 -2.972 -2.878 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.267 -3.750 -0.895 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.403 -4.525 -3.955 1.00 0.00 H new ATOM 0 HH TYR A 29 3.397 -5.473 -3.899 1.00 0.00 H new ATOM 246 N TYR A 30 -1.565 1.121 -1.004 1.00 0.00 N ATOM 247 CA TYR A 30 -2.681 1.952 -0.562 1.00 0.00 C ATOM 248 C TYR A 30 -3.952 1.122 -0.424 1.00 0.00 C ATOM 249 O TYR A 30 -4.332 0.388 -1.338 1.00 0.00 O ATOM 250 CB TYR A 30 -2.916 3.109 -1.541 1.00 0.00 C ATOM 251 CG TYR A 30 -3.984 4.086 -1.093 1.00 0.00 C ATOM 252 CD1 TYR A 30 -5.333 3.766 -1.188 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.644 5.329 -0.576 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.310 4.652 -0.780 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.615 6.223 -0.165 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.947 5.879 -0.268 1.00 0.00 C ATOM 257 OH TYR A 30 -6.916 6.765 0.139 1.00 0.00 O ATOM 0 H TYR A 30 -1.643 0.785 -1.964 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.425 2.364 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.980 3.649 -1.681 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.196 2.699 -2.511 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.623 2.806 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.602 5.602 -0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.353 4.385 -0.862 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.332 7.186 0.235 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.492 7.582 0.476 1.00 0.00 H new ATOM 267 N ASN A 31 -4.603 1.246 0.726 1.00 0.00 N ATOM 268 CA ASN A 31 -5.838 0.522 0.994 1.00 0.00 C ATOM 269 C ASN A 31 -7.045 1.373 0.619 1.00 0.00 C ATOM 270 O ASN A 31 -7.376 2.333 1.318 1.00 0.00 O ATOM 271 CB ASN A 31 -5.917 0.138 2.472 1.00 0.00 C ATOM 272 CG ASN A 31 -7.064 -0.811 2.766 1.00 0.00 C ATOM 273 OD1 ASN A 31 -7.471 -1.595 1.908 1.00 0.00 O ATOM 274 ND2 ASN A 31 -7.589 -0.744 3.984 1.00 0.00 N ATOM 0 H ASN A 31 -4.293 1.845 1.492 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.843 -0.385 0.389 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.979 -0.327 2.774 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.033 1.040 3.073 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.362 -1.358 4.241 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.219 -0.078 4.663 1.00 0.00 H new ATOM 281 N THR A 32 -7.698 1.024 -0.485 1.00 0.00 N ATOM 282 CA THR A 32 -8.866 1.767 -0.938 1.00 0.00 C ATOM 283 C THR A 32 -10.132 1.246 -0.266 1.00 0.00 C ATOM 284 O THR A 32 -11.242 1.663 -0.594 1.00 0.00 O ATOM 285 CB THR A 32 -9.024 1.708 -2.470 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.169 2.469 -2.875 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.169 0.273 -2.951 1.00 0.00 C ATOM 0 H THR A 32 -7.439 0.236 -1.079 1.00 0.00 H new ATOM 0 HA THR A 32 -8.713 2.808 -0.654 1.00 0.00 H new ATOM 0 HB THR A 32 -8.126 2.133 -2.918 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.861 2.413 -2.183 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.279 0.262 -4.035 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.283 -0.296 -2.670 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.050 -0.177 -2.493 1.00 0.00 H new ATOM 295 N GLU A 33 -9.949 0.328 0.680 1.00 0.00 N ATOM 296 CA GLU A 33 -11.067 -0.247 1.416 1.00 0.00 C ATOM 297 C GLU A 33 -11.334 0.563 2.681 1.00 0.00 C ATOM 298 O GLU A 33 -12.363 1.227 2.799 1.00 0.00 O ATOM 299 CB GLU A 33 -10.777 -1.707 1.777 1.00 0.00 C ATOM 300 CG GLU A 33 -11.946 -2.412 2.442 1.00 0.00 C ATOM 301 CD GLU A 33 -11.641 -3.858 2.780 1.00 0.00 C ATOM 302 OE1 GLU A 33 -11.686 -4.704 1.861 1.00 0.00 O ATOM 303 OE2 GLU A 33 -11.356 -4.144 3.961 1.00 0.00 O ATOM 0 H GLU A 33 -9.035 -0.033 0.954 1.00 0.00 H new ATOM 0 HA GLU A 33 -11.953 -0.216 0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.504 -2.249 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.915 -1.744 2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -12.216 -1.879 3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.812 -2.372 1.782 1.00 0.00 H new ATOM 310 N THR A 34 -10.396 0.502 3.623 1.00 0.00 N ATOM 311 CA THR A 34 -10.519 1.244 4.870 1.00 0.00 C ATOM 312 C THR A 34 -10.166 2.709 4.640 1.00 0.00 C ATOM 313 O THR A 34 -10.464 3.574 5.465 1.00 0.00 O ATOM 314 CB THR A 34 -9.607 0.664 5.970 1.00 0.00 C ATOM 315 OG1 THR A 34 -9.815 -0.748 6.084 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.881 1.326 7.312 1.00 0.00 C ATOM 0 H THR A 34 -9.544 -0.054 3.545 1.00 0.00 H new ATOM 0 HA THR A 34 -11.553 1.158 5.205 1.00 0.00 H new ATOM 0 HB THR A 34 -8.572 0.861 5.690 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.231 -1.109 6.783 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.224 0.898 8.070 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.695 2.397 7.234 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.920 1.157 7.595 1.00 0.00 H new ATOM 324 N LYS A 35 -9.518 2.964 3.499 1.00 0.00 N ATOM 325 CA LYS A 35 -9.112 4.311 3.097 1.00 0.00 C ATOM 326 C LYS A 35 -7.921 4.799 3.915 1.00 0.00 C ATOM 327 O LYS A 35 -8.051 5.691 4.754 1.00 0.00 O ATOM 328 CB LYS A 35 -10.280 5.296 3.221 1.00 0.00 C ATOM 329 CG LYS A 35 -11.517 4.872 2.446 1.00 0.00 C ATOM 330 CD LYS A 35 -12.682 5.817 2.692 1.00 0.00 C ATOM 331 CE LYS A 35 -13.904 5.419 1.881 1.00 0.00 C ATOM 332 NZ LYS A 35 -15.067 6.308 2.155 1.00 0.00 N ATOM 0 H LYS A 35 -9.261 2.240 2.828 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.809 4.262 2.051 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.541 5.407 4.273 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.958 6.275 2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.288 4.845 1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.800 3.860 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.933 5.818 3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.388 6.834 2.433 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.662 5.455 0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -14.173 4.388 2.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -15.880 6.003 1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -15.315 6.255 3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.820 7.288 1.911 1.00 0.00 H new ATOM 346 N GLN A 36 -6.757 4.207 3.661 1.00 0.00 N ATOM 347 CA GLN A 36 -5.538 4.583 4.365 1.00 0.00 C ATOM 348 C GLN A 36 -4.310 4.055 3.631 1.00 0.00 C ATOM 349 O GLN A 36 -4.422 3.204 2.752 1.00 0.00 O ATOM 350 CB GLN A 36 -5.566 4.047 5.802 1.00 0.00 C ATOM 351 CG GLN A 36 -4.864 2.709 5.982 1.00 0.00 C ATOM 352 CD GLN A 36 -5.304 1.989 7.236 1.00 0.00 C ATOM 353 OE1 GLN A 36 -6.281 1.241 7.232 1.00 0.00 O ATOM 354 NE2 GLN A 36 -4.575 2.210 8.315 1.00 0.00 N ATOM 0 H GLN A 36 -6.634 3.465 2.972 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.481 5.671 4.397 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.101 4.780 6.461 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.604 3.946 6.120 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.063 2.078 5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.786 2.870 6.018 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.773 2.839 8.269 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.814 1.752 9.194 1.00 0.00 H new ATOM 363 N SER A 37 -3.142 4.568 3.997 1.00 0.00 N ATOM 364 CA SER A 37 -1.892 4.139 3.384 1.00 0.00 C ATOM 365 C SER A 37 -1.146 3.211 4.333 1.00 0.00 C ATOM 366 O SER A 37 -1.093 3.460 5.537 1.00 0.00 O ATOM 367 CB SER A 37 -1.028 5.352 3.035 1.00 0.00 C ATOM 368 OG SER A 37 -1.730 6.256 2.200 1.00 0.00 O ATOM 0 H SER A 37 -3.035 5.283 4.717 1.00 0.00 H new ATOM 0 HA SER A 37 -2.114 3.600 2.463 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.722 5.860 3.950 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.118 5.022 2.534 1.00 0.00 H new ATOM 0 HG SER A 37 -1.190 6.455 1.407 1.00 0.00 H new ATOM 374 N THR A 38 -0.570 2.141 3.793 1.00 0.00 N ATOM 375 CA THR A 38 0.140 1.172 4.619 1.00 0.00 C ATOM 376 C THR A 38 1.518 0.816 4.059 1.00 0.00 C ATOM 377 O THR A 38 1.794 0.997 2.869 1.00 0.00 O ATOM 378 CB THR A 38 -0.689 -0.116 4.776 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.075 -0.977 5.744 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.810 -0.848 3.447 1.00 0.00 C ATOM 0 H THR A 38 -0.581 1.925 2.796 1.00 0.00 H new ATOM 0 HA THR A 38 0.285 1.645 5.590 1.00 0.00 H new ATOM 0 HB THR A 38 -1.688 0.160 5.114 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.608 -1.794 5.840 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.400 -1.754 3.583 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.301 -0.202 2.719 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.184 -1.113 3.086 1.00 0.00 H new ATOM 388 N TRP A 39 2.364 0.288 4.941 1.00 0.00 N ATOM 389 CA TRP A 39 3.723 -0.115 4.587 1.00 0.00 C ATOM 390 C TRP A 39 3.815 -1.629 4.467 1.00 0.00 C ATOM 391 O TRP A 39 3.012 -2.357 5.049 1.00 0.00 O ATOM 392 CB TRP A 39 4.708 0.357 5.661 1.00 0.00 C ATOM 393 CG TRP A 39 5.012 1.824 5.621 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.533 2.793 6.458 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.884 2.485 4.703 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.056 4.017 6.112 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.888 3.852 5.035 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.659 2.048 3.631 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.645 4.785 4.328 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.407 2.970 2.932 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.397 4.326 3.283 1.00 0.00 C ATOM 0 H TRP A 39 2.127 0.128 5.920 1.00 0.00 H new ATOM 0 HA TRP A 39 3.974 0.340 3.629 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.303 0.109 6.642 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.640 -0.198 5.551 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.844 2.622 7.272 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.858 4.902 6.580 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.673 1.005 3.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.638 5.831 4.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.011 2.642 2.099 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.996 5.023 2.716 1.00 0.00 H new ATOM 412 N GLU A 40 4.804 -2.092 3.708 1.00 0.00 N ATOM 413 CA GLU A 40 5.022 -3.519 3.504 1.00 0.00 C ATOM 414 C GLU A 40 3.836 -4.171 2.801 1.00 0.00 C ATOM 415 O GLU A 40 2.687 -3.760 2.971 1.00 0.00 O ATOM 416 CB GLU A 40 5.284 -4.217 4.842 1.00 0.00 C ATOM 417 CG GLU A 40 5.650 -5.687 4.701 1.00 0.00 C ATOM 418 CD GLU A 40 5.841 -6.371 6.040 1.00 0.00 C ATOM 419 OE1 GLU A 40 6.976 -6.354 6.560 1.00 0.00 O ATOM 420 OE2 GLU A 40 4.854 -6.924 6.570 1.00 0.00 O ATOM 0 H GLU A 40 5.471 -1.494 3.221 1.00 0.00 H new ATOM 0 HA GLU A 40 5.898 -3.630 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.090 -3.699 5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.395 -4.131 5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.867 -6.201 4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 40 6.567 -5.775 4.118 1.00 0.00 H new ATOM 427 N LYS A 41 4.135 -5.187 2.001 1.00 0.00 N ATOM 428 CA LYS A 41 3.115 -5.926 1.261 1.00 0.00 C ATOM 429 C LYS A 41 1.959 -6.334 2.175 1.00 0.00 C ATOM 430 O LYS A 41 2.182 -6.764 3.307 1.00 0.00 O ATOM 431 CB LYS A 41 3.730 -7.171 0.620 1.00 0.00 C ATOM 432 CG LYS A 41 4.839 -6.863 -0.373 1.00 0.00 C ATOM 433 CD LYS A 41 5.542 -8.128 -0.834 1.00 0.00 C ATOM 434 CE LYS A 41 6.632 -7.821 -1.848 1.00 0.00 C ATOM 435 NZ LYS A 41 7.632 -6.860 -1.310 1.00 0.00 N ATOM 0 H LYS A 41 5.086 -5.522 1.846 1.00 0.00 H new ATOM 0 HA LYS A 41 2.723 -5.272 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.126 -7.815 1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.946 -7.733 0.112 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.422 -6.343 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.563 -6.190 0.086 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.976 -8.638 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.815 -8.810 -1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.134 -8.746 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.182 -7.410 -2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.473 -6.855 -1.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.218 -5.906 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.905 -7.146 -0.348 1.00 0.00 H new ATOM 449 N PRO A 42 0.705 -6.205 1.696 1.00 0.00 N ATOM 450 CA PRO A 42 -0.479 -6.560 2.482 1.00 0.00 C ATOM 451 C PRO A 42 -0.727 -8.064 2.516 1.00 0.00 C ATOM 452 O PRO A 42 -0.139 -8.815 1.738 1.00 0.00 O ATOM 453 CB PRO A 42 -1.609 -5.850 1.740 1.00 0.00 C ATOM 454 CG PRO A 42 -1.161 -5.825 0.320 1.00 0.00 C ATOM 455 CD PRO A 42 0.341 -5.703 0.354 1.00 0.00 C ATOM 0 HA PRO A 42 -0.380 -6.268 3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.553 -6.384 1.849 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.766 -4.842 2.125 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.466 -6.733 -0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.608 -4.986 -0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.808 -6.293 -0.434 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.662 -4.671 0.212 1.00 0.00 H new TER 463 PRO A 42 ATOM 464 N PRO B 5 -1.974 10.120 -7.852 1.00 0.00 N ATOM 465 CA PRO B 5 -1.263 9.085 -7.101 1.00 0.00 C ATOM 466 C PRO B 5 -1.612 9.113 -5.613 1.00 0.00 C ATOM 467 O PRO B 5 -1.912 10.173 -5.064 1.00 0.00 O ATOM 468 CB PRO B 5 0.222 9.430 -7.303 1.00 0.00 C ATOM 469 CG PRO B 5 0.257 10.598 -8.238 1.00 0.00 C ATOM 470 CD PRO B 5 -1.093 11.251 -8.155 1.00 0.00 C ATOM 0 HA PRO B 5 -1.527 8.086 -7.447 1.00 0.00 H new ATOM 0 HB2 PRO B 5 0.697 9.677 -6.353 1.00 0.00 H new ATOM 0 HB3 PRO B 5 0.765 8.582 -7.719 1.00 0.00 H new ATOM 0 HG2 PRO B 5 1.044 11.297 -7.956 1.00 0.00 H new ATOM 0 HG3 PRO B 5 0.469 10.273 -9.257 1.00 0.00 H new ATOM 0 HD2 PRO B 5 -1.128 12.013 -7.376 1.00 0.00 H new ATOM 0 HD3 PRO B 5 -1.366 11.739 -9.091 1.00 0.00 H new ATOM 478 N PRO B 6 -1.576 7.947 -4.935 1.00 0.00 N ATOM 479 CA PRO B 6 -1.894 7.848 -3.512 1.00 0.00 C ATOM 480 C PRO B 6 -0.747 8.333 -2.627 1.00 0.00 C ATOM 481 O PRO B 6 0.423 8.228 -3.000 1.00 0.00 O ATOM 482 CB PRO B 6 -2.145 6.351 -3.287 1.00 0.00 C ATOM 483 CG PRO B 6 -2.022 5.697 -4.622 1.00 0.00 C ATOM 484 CD PRO B 6 -1.229 6.633 -5.490 1.00 0.00 C ATOM 0 HA PRO B 6 -2.747 8.474 -3.249 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.422 5.938 -2.584 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.135 6.183 -2.862 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.522 4.732 -4.536 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.005 5.509 -5.053 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.159 6.436 -5.428 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.509 6.549 -6.540 1.00 0.00 H new ATOM 492 N PRO B 7 -1.071 8.865 -1.432 1.00 0.00 N ATOM 493 CA PRO B 7 -0.070 9.389 -0.502 1.00 0.00 C ATOM 494 C PRO B 7 0.650 8.283 0.257 1.00 0.00 C ATOM 495 O PRO B 7 0.080 7.225 0.521 1.00 0.00 O ATOM 496 CB PRO B 7 -0.901 10.241 0.453 1.00 0.00 C ATOM 497 CG PRO B 7 -2.236 9.580 0.482 1.00 0.00 C ATOM 498 CD PRO B 7 -2.435 8.951 -0.873 1.00 0.00 C ATOM 0 HA PRO B 7 0.720 9.939 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.453 10.274 1.446 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.976 11.270 0.103 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -2.278 8.827 1.269 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -3.023 10.305 0.692 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.896 7.966 -0.792 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.087 9.557 -1.502 1.00 0.00 H new ATOM 506 N LEU B 8 1.907 8.537 0.605 1.00 0.00 N ATOM 507 CA LEU B 8 2.713 7.558 1.326 1.00 0.00 C ATOM 508 C LEU B 8 2.334 7.535 2.810 1.00 0.00 C ATOM 509 O LEU B 8 1.972 8.567 3.376 1.00 0.00 O ATOM 510 CB LEU B 8 4.194 7.925 1.159 1.00 0.00 C ATOM 511 CG LEU B 8 5.188 6.982 1.824 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.373 5.747 0.966 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.518 7.684 2.054 1.00 0.00 C ATOM 0 H LEU B 8 2.390 9.412 0.400 1.00 0.00 H new ATOM 0 HA LEU B 8 2.530 6.563 0.920 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.420 7.969 0.094 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.348 8.927 1.559 1.00 0.00 H new ATOM 0 HG LEU B 8 4.796 6.679 2.795 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.085 5.075 1.445 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.416 5.239 0.849 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.752 6.038 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.216 6.995 2.530 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.927 8.011 1.098 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.366 8.549 2.699 1.00 0.00 H new ATOM 525 N PRO B 9 2.415 6.356 3.468 1.00 0.00 N ATOM 526 CA PRO B 9 2.094 6.218 4.887 1.00 0.00 C ATOM 527 C PRO B 9 3.231 6.706 5.781 1.00 0.00 C ATOM 528 O PRO B 9 4.399 6.619 5.405 1.00 0.00 O ATOM 529 CB PRO B 9 1.874 4.710 5.083 1.00 0.00 C ATOM 530 CG PRO B 9 2.055 4.076 3.740 1.00 0.00 C ATOM 531 CD PRO B 9 2.795 5.063 2.886 1.00 0.00 C ATOM 0 HA PRO B 9 1.226 6.818 5.160 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.585 4.305 5.802 1.00 0.00 H new ATOM 0 HB3 PRO B 9 0.876 4.511 5.475 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.614 3.144 3.825 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.090 3.829 3.297 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.872 4.903 2.927 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.501 4.990 1.839 1.00 0.00 H new ATOM 539 N PRO B 10 2.911 7.230 6.979 1.00 0.00 N ATOM 540 CA PRO B 10 3.924 7.719 7.913 1.00 0.00 C ATOM 541 C PRO B 10 4.599 6.584 8.679 1.00 0.00 C ATOM 542 O PRO B 10 5.530 5.968 8.121 1.00 0.00 O ATOM 543 CB PRO B 10 3.119 8.607 8.859 1.00 0.00 C ATOM 544 CG PRO B 10 1.762 7.993 8.881 1.00 0.00 C ATOM 545 CD PRO B 10 1.544 7.391 7.515 1.00 0.00 C ATOM 546 OXT PRO B 10 4.195 6.324 9.832 1.00 0.00 O ATOM 0 HA PRO B 10 4.738 8.239 7.408 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.561 8.629 9.855 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.083 9.637 8.503 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.693 7.230 9.657 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.001 8.741 9.101 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.024 6.435 7.577 1.00 0.00 H new ATOM 0 HD3 PRO B 10 0.940 8.042 6.883 1.00 0.00 H new TER 554 PRO B 10