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= -2.96! C(o=-3!,f=-3.1!) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 21 LYS NZ :NH3+ -168:sc= 0.148 (180deg=-0.363) USER MOD Set 2.2: A 27 THR OG1 : rot 180:sc= 0.222 USER MOD Set 3.1: A 18 THR OG1 : rot 174:sc= -2.19! USER MOD Set 3.2: A 20 HIS : no HD1:sc= -0.675 X(o=-2.9,f=-2.5) USER MOD Single : A 15 SER OG : rot -29:sc= 0.0743 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -110:sc= -0.359 USER MOD Single : A 28 TYR OH : rot -137:sc= 0.476 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0382 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -25:sc= 0.64 USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -1.95! (180deg=-2.44!) USER MOD Single : A 36 GLN : amide:sc= -2.47 K(o=-2.5,f=-1.2) USER MOD Single : A 37 SER OG : rot -165:sc= 1.2 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0161 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 15 -9.096 -7.201 -0.222 1.00 0.00 N ATOM 2 CA SER A 15 -8.979 -6.629 -1.559 1.00 0.00 C ATOM 3 C SER A 15 -8.994 -5.108 -1.499 1.00 0.00 C ATOM 4 O SER A 15 -8.989 -4.524 -0.413 1.00 0.00 O ATOM 5 CB SER A 15 -10.116 -7.127 -2.455 1.00 0.00 C ATOM 6 OG SER A 15 -11.380 -6.811 -1.898 1.00 0.00 O ATOM 0 HA SER A 15 -8.028 -6.951 -1.982 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.028 -6.677 -3.444 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.033 -8.206 -2.588 1.00 0.00 H new ATOM 0 HG SER A 15 -11.308 -6.779 -0.921 1.00 0.00 H new ATOM 12 N MET A 16 -9.004 -4.477 -2.672 1.00 0.00 N ATOM 13 CA MET A 16 -9.023 -3.019 -2.768 1.00 0.00 C ATOM 14 C MET A 16 -7.689 -2.417 -2.319 1.00 0.00 C ATOM 15 O MET A 16 -7.644 -1.599 -1.402 1.00 0.00 O ATOM 16 CB MET A 16 -10.172 -2.448 -1.931 1.00 0.00 C ATOM 17 CG MET A 16 -11.531 -3.026 -2.287 1.00 0.00 C ATOM 18 SD MET A 16 -12.062 -2.577 -3.950 1.00 0.00 S ATOM 19 CE MET A 16 -13.649 -3.400 -4.035 1.00 0.00 C ATOM 0 H MET A 16 -8.999 -4.956 -3.573 1.00 0.00 H new ATOM 0 HA MET A 16 -9.178 -2.751 -3.813 1.00 0.00 H new ATOM 0 HB2 MET A 16 -9.971 -2.638 -0.877 1.00 0.00 H new ATOM 0 HB3 MET A 16 -10.202 -1.366 -2.060 1.00 0.00 H new ATOM 0 HG2 MET A 16 -11.493 -4.112 -2.203 1.00 0.00 H new ATOM 0 HG3 MET A 16 -12.270 -2.676 -1.567 1.00 0.00 H new ATOM 0 HE1 MET A 16 -14.103 -3.215 -5.008 1.00 0.00 H new ATOM 0 HE2 MET A 16 -13.511 -4.472 -3.897 1.00 0.00 H new ATOM 0 HE3 MET A 16 -14.301 -3.015 -3.251 1.00 0.00 H new ATOM 29 N TRP A 17 -6.607 -2.828 -2.979 1.00 0.00 N ATOM 30 CA TRP A 17 -5.273 -2.327 -2.652 1.00 0.00 C ATOM 31 C TRP A 17 -4.536 -1.865 -3.907 1.00 0.00 C ATOM 32 O TRP A 17 -4.907 -2.222 -5.024 1.00 0.00 O ATOM 33 CB TRP A 17 -4.440 -3.410 -1.957 1.00 0.00 C ATOM 34 CG TRP A 17 -5.014 -3.887 -0.660 1.00 0.00 C ATOM 35 CD1 TRP A 17 -5.999 -4.814 -0.491 1.00 0.00 C ATOM 36 CD2 TRP A 17 -4.623 -3.471 0.654 1.00 0.00 C ATOM 37 NE1 TRP A 17 -6.255 -4.995 0.846 1.00 0.00 N ATOM 38 CE2 TRP A 17 -5.422 -4.183 1.570 1.00 0.00 C ATOM 39 CE3 TRP A 17 -3.680 -2.566 1.145 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -5.302 -4.018 2.948 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -3.562 -2.403 2.513 1.00 0.00 C ATOM 42 CH2 TRP A 17 -4.368 -3.125 3.400 1.00 0.00 C ATOM 0 H TRP A 17 -6.628 -3.505 -3.742 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.402 -1.479 -1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.336 -4.261 -2.630 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.437 -3.022 -1.777 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -6.505 -5.331 -1.293 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -6.951 -5.630 1.236 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.054 -2.003 0.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.923 -4.574 3.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -2.835 -1.706 2.904 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -4.251 -2.975 4.463 1.00 0.00 H new ATOM 53 N THR A 18 -3.493 -1.066 -3.708 1.00 0.00 N ATOM 54 CA THR A 18 -2.682 -0.566 -4.813 1.00 0.00 C ATOM 55 C THR A 18 -1.199 -0.689 -4.479 1.00 0.00 C ATOM 56 O THR A 18 -0.797 -0.502 -3.330 1.00 0.00 O ATOM 57 CB THR A 18 -3.005 0.903 -5.140 1.00 0.00 C ATOM 58 OG1 THR A 18 -2.603 1.745 -4.056 1.00 0.00 O ATOM 59 CG2 THR A 18 -4.491 1.086 -5.407 1.00 0.00 C ATOM 0 H THR A 18 -3.188 -0.749 -2.787 1.00 0.00 H new ATOM 0 HA THR A 18 -2.918 -1.173 -5.687 1.00 0.00 H new ATOM 0 HB THR A 18 -2.455 1.181 -6.039 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.722 2.684 -4.310 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.693 2.132 -5.636 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.788 0.466 -6.253 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.058 0.791 -4.524 1.00 0.00 H new ATOM 67 N GLU A 19 -0.388 -0.995 -5.489 1.00 0.00 N ATOM 68 CA GLU A 19 1.048 -1.160 -5.288 1.00 0.00 C ATOM 69 C GLU A 19 1.835 0.038 -5.807 1.00 0.00 C ATOM 70 O GLU A 19 1.750 0.395 -6.982 1.00 0.00 O ATOM 71 CB GLU A 19 1.532 -2.441 -5.974 1.00 0.00 C ATOM 72 CG GLU A 19 3.028 -2.693 -5.834 1.00 0.00 C ATOM 73 CD GLU A 19 3.838 -2.039 -6.936 1.00 0.00 C ATOM 74 OE1 GLU A 19 3.871 -2.588 -8.057 1.00 0.00 O ATOM 75 OE2 GLU A 19 4.444 -0.978 -6.678 1.00 0.00 O ATOM 0 H GLU A 19 -0.700 -1.133 -6.450 1.00 0.00 H new ATOM 0 HA GLU A 19 1.224 -1.232 -4.215 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.991 -3.290 -5.558 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.280 -2.391 -7.033 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.367 -2.317 -4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.213 -3.767 -5.841 1.00 0.00 H new ATOM 82 N HIS A 20 2.601 0.652 -4.912 1.00 0.00 N ATOM 83 CA HIS A 20 3.430 1.800 -5.257 1.00 0.00 C ATOM 84 C HIS A 20 4.759 1.723 -4.511 1.00 0.00 C ATOM 85 O HIS A 20 4.894 0.962 -3.551 1.00 0.00 O ATOM 86 CB HIS A 20 2.707 3.107 -4.931 1.00 0.00 C ATOM 87 CG HIS A 20 1.587 3.420 -5.873 1.00 0.00 C ATOM 88 ND1 HIS A 20 1.777 4.037 -7.091 1.00 0.00 N ATOM 89 CD2 HIS A 20 0.255 3.199 -5.771 1.00 0.00 C ATOM 90 CE1 HIS A 20 0.613 4.184 -7.696 1.00 0.00 C ATOM 91 NE2 HIS A 20 -0.327 3.683 -6.918 1.00 0.00 N ATOM 0 H HIS A 20 2.665 0.370 -3.934 1.00 0.00 H new ATOM 0 HA HIS A 20 3.625 1.781 -6.329 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.313 3.052 -3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.427 3.926 -4.950 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.255 2.730 -4.943 1.00 0.00 H new ATOM 0 HE1 HIS A 20 0.457 4.637 -8.664 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -1.324 3.659 -7.133 1.00 0.00 H new ATOM 100 N LYS A 21 5.737 2.512 -4.944 1.00 0.00 N ATOM 101 CA LYS A 21 7.053 2.495 -4.312 1.00 0.00 C ATOM 102 C LYS A 21 7.409 3.830 -3.661 1.00 0.00 C ATOM 103 O LYS A 21 7.509 4.854 -4.338 1.00 0.00 O ATOM 104 CB LYS A 21 8.128 2.131 -5.340 1.00 0.00 C ATOM 105 CG LYS A 21 8.158 0.658 -5.715 1.00 0.00 C ATOM 106 CD LYS A 21 9.286 0.362 -6.689 1.00 0.00 C ATOM 107 CE LYS A 21 9.411 -1.126 -6.973 1.00 0.00 C ATOM 108 NZ LYS A 21 9.714 -1.905 -5.740 1.00 0.00 N ATOM 0 H LYS A 21 5.646 3.165 -5.722 1.00 0.00 H new ATOM 0 HA LYS A 21 7.014 1.742 -3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.967 2.721 -6.242 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.104 2.414 -4.945 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.282 0.054 -4.816 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.205 0.374 -6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.110 0.897 -7.622 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.226 0.734 -6.281 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.483 -1.490 -7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.199 -1.290 -7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.991 -2.873 -6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.493 -1.449 -5.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.870 -1.937 -5.134 1.00 0.00 H new ATOM 122 N SER A 22 7.588 3.809 -2.339 1.00 0.00 N ATOM 123 CA SER A 22 7.976 4.999 -1.596 1.00 0.00 C ATOM 124 C SER A 22 9.230 5.616 -2.214 1.00 0.00 C ATOM 125 O SER A 22 10.123 4.891 -2.660 1.00 0.00 O ATOM 126 CB SER A 22 8.240 4.644 -0.132 1.00 0.00 C ATOM 127 OG SER A 22 8.523 5.804 0.632 1.00 0.00 O ATOM 0 H SER A 22 7.469 2.975 -1.763 1.00 0.00 H new ATOM 0 HA SER A 22 7.162 5.722 -1.643 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.371 4.134 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.078 3.950 -0.068 1.00 0.00 H new ATOM 0 HG SER A 22 9.467 5.801 0.894 1.00 0.00 H new ATOM 133 N PRO A 23 9.320 6.960 -2.214 1.00 0.00 N ATOM 134 CA PRO A 23 10.449 7.693 -2.809 1.00 0.00 C ATOM 135 C PRO A 23 11.804 7.271 -2.251 1.00 0.00 C ATOM 136 O PRO A 23 12.779 7.165 -2.995 1.00 0.00 O ATOM 137 CB PRO A 23 10.157 9.155 -2.453 1.00 0.00 C ATOM 138 CG PRO A 23 8.687 9.200 -2.217 1.00 0.00 C ATOM 139 CD PRO A 23 8.337 7.875 -1.607 1.00 0.00 C ATOM 0 HA PRO A 23 10.523 7.502 -3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.710 9.465 -1.566 1.00 0.00 H new ATOM 0 HB3 PRO A 23 10.449 9.825 -3.261 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.422 10.021 -1.551 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.145 9.358 -3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.422 7.896 -0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.314 7.581 -1.841 1.00 0.00 H new ATOM 147 N ASP A 24 11.866 7.037 -0.945 1.00 0.00 N ATOM 148 CA ASP A 24 13.114 6.630 -0.304 1.00 0.00 C ATOM 149 C ASP A 24 13.625 5.321 -0.898 1.00 0.00 C ATOM 150 O ASP A 24 14.786 4.951 -0.711 1.00 0.00 O ATOM 151 CB ASP A 24 12.914 6.479 1.204 1.00 0.00 C ATOM 152 CG ASP A 24 14.207 6.156 1.930 1.00 0.00 C ATOM 153 OD1 ASP A 24 14.542 4.959 2.040 1.00 0.00 O ATOM 154 OD2 ASP A 24 14.883 7.102 2.385 1.00 0.00 O ATOM 0 H ASP A 24 11.072 7.121 -0.311 1.00 0.00 H new ATOM 0 HA ASP A 24 13.858 7.406 -0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 24 12.495 7.401 1.606 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.187 5.690 1.394 1.00 0.00 H new ATOM 159 N GLY A 25 12.749 4.628 -1.617 1.00 0.00 N ATOM 160 CA GLY A 25 13.116 3.366 -2.232 1.00 0.00 C ATOM 161 C GLY A 25 12.464 2.182 -1.549 1.00 0.00 C ATOM 162 O GLY A 25 13.096 1.145 -1.352 1.00 0.00 O ATOM 0 H GLY A 25 11.786 4.920 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.828 3.380 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.199 3.250 -2.199 1.00 0.00 H new ATOM 166 N ARG A 26 11.193 2.337 -1.191 1.00 0.00 N ATOM 167 CA ARG A 26 10.453 1.272 -0.520 1.00 0.00 C ATOM 168 C ARG A 26 9.201 0.896 -1.296 1.00 0.00 C ATOM 169 O ARG A 26 8.799 1.600 -2.215 1.00 0.00 O ATOM 170 CB ARG A 26 10.072 1.690 0.895 1.00 0.00 C ATOM 171 CG ARG A 26 11.222 1.604 1.876 1.00 0.00 C ATOM 172 CD ARG A 26 12.017 2.897 1.927 1.00 0.00 C ATOM 173 NE ARG A 26 11.238 3.994 2.493 1.00 0.00 N ATOM 174 CZ ARG A 26 11.489 4.542 3.676 1.00 0.00 C ATOM 175 NH1 ARG A 26 12.478 4.079 4.429 1.00 0.00 N ATOM 176 NH2 ARG A 26 10.746 5.550 4.113 1.00 0.00 N ATOM 0 H ARG A 26 10.654 3.188 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 26 11.106 0.401 -0.472 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.696 2.713 0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.256 1.058 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 26 10.836 1.375 2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.881 0.783 1.593 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.917 2.746 2.523 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.341 3.163 0.921 1.00 0.00 H new ATOM 0 HE ARG A 26 10.457 4.360 1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.048 3.300 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.668 4.502 5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.981 5.905 3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.940 5.970 5.022 1.00 0.00 H new ATOM 190 N THR A 27 8.606 -0.235 -0.937 1.00 0.00 N ATOM 191 CA THR A 27 7.386 -0.696 -1.585 1.00 0.00 C ATOM 192 C THR A 27 6.214 -0.635 -0.612 1.00 0.00 C ATOM 193 O THR A 27 6.089 -1.479 0.277 1.00 0.00 O ATOM 194 CB THR A 27 7.541 -2.138 -2.110 1.00 0.00 C ATOM 195 OG1 THR A 27 8.641 -2.210 -3.022 1.00 0.00 O ATOM 196 CG2 THR A 27 6.268 -2.602 -2.805 1.00 0.00 C ATOM 0 H THR A 27 8.950 -0.850 -0.199 1.00 0.00 H new ATOM 0 HA THR A 27 7.193 -0.037 -2.431 1.00 0.00 H new ATOM 0 HB THR A 27 7.730 -2.793 -1.259 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.734 -3.129 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.402 -3.622 -3.167 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.437 -2.573 -2.100 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.052 -1.944 -3.647 1.00 0.00 H new ATOM 204 N TYR A 28 5.357 0.366 -0.786 1.00 0.00 N ATOM 205 CA TYR A 28 4.202 0.540 0.088 1.00 0.00 C ATOM 206 C TYR A 28 2.907 0.236 -0.657 1.00 0.00 C ATOM 207 O TYR A 28 2.891 0.156 -1.885 1.00 0.00 O ATOM 208 CB TYR A 28 4.166 1.963 0.656 1.00 0.00 C ATOM 209 CG TYR A 28 3.579 2.995 -0.285 1.00 0.00 C ATOM 210 CD1 TYR A 28 4.351 3.574 -1.285 1.00 0.00 C ATOM 211 CD2 TYR A 28 2.254 3.395 -0.166 1.00 0.00 C ATOM 212 CE1 TYR A 28 3.817 4.522 -2.138 1.00 0.00 C ATOM 213 CE2 TYR A 28 1.713 4.342 -1.014 1.00 0.00 C ATOM 214 CZ TYR A 28 2.498 4.903 -1.998 1.00 0.00 C ATOM 215 OH TYR A 28 1.965 5.848 -2.845 1.00 0.00 O ATOM 0 H TYR A 28 5.440 1.067 -1.522 1.00 0.00 H new ATOM 0 HA TYR A 28 4.296 -0.163 0.915 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.586 1.959 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.181 2.263 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.384 3.279 -1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.635 2.958 0.604 1.00 0.00 H new ATOM 0 HE1 TYR A 28 4.430 4.963 -2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.681 4.641 -0.906 1.00 0.00 H new ATOM 0 HH TYR A 28 1.420 6.479 -2.330 1.00 0.00 H new ATOM 225 N TYR A 29 1.821 0.070 0.094 1.00 0.00 N ATOM 226 CA TYR A 29 0.528 -0.235 -0.508 1.00 0.00 C ATOM 227 C TYR A 29 -0.568 0.668 0.048 1.00 0.00 C ATOM 228 O TYR A 29 -0.618 0.935 1.248 1.00 0.00 O ATOM 229 CB TYR A 29 0.167 -1.702 -0.271 1.00 0.00 C ATOM 230 CG TYR A 29 1.110 -2.674 -0.946 1.00 0.00 C ATOM 231 CD1 TYR A 29 2.348 -2.970 -0.389 1.00 0.00 C ATOM 232 CD2 TYR A 29 0.764 -3.292 -2.140 1.00 0.00 C ATOM 233 CE1 TYR A 29 3.213 -3.855 -1.003 1.00 0.00 C ATOM 234 CE2 TYR A 29 1.624 -4.178 -2.761 1.00 0.00 C ATOM 235 CZ TYR A 29 2.847 -4.456 -2.189 1.00 0.00 C ATOM 236 OH TYR A 29 3.706 -5.338 -2.803 1.00 0.00 O ATOM 0 H TYR A 29 1.811 0.141 1.111 1.00 0.00 H new ATOM 0 HA TYR A 29 0.606 -0.053 -1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.163 -1.898 0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.846 -1.881 -0.632 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.639 -2.501 0.539 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.193 -3.077 -2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.171 -4.075 -0.556 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.339 -4.650 -3.690 1.00 0.00 H new ATOM 0 HH TYR A 29 3.296 -5.673 -3.628 1.00 0.00 H new ATOM 246 N TYR A 30 -1.442 1.134 -0.839 1.00 0.00 N ATOM 247 CA TYR A 30 -2.542 2.006 -0.442 1.00 0.00 C ATOM 248 C TYR A 30 -3.866 1.252 -0.508 1.00 0.00 C ATOM 249 O TYR A 30 -4.198 0.647 -1.529 1.00 0.00 O ATOM 250 CB TYR A 30 -2.586 3.252 -1.337 1.00 0.00 C ATOM 251 CG TYR A 30 -3.783 4.153 -1.094 1.00 0.00 C ATOM 252 CD1 TYR A 30 -4.995 3.909 -1.727 1.00 0.00 C ATOM 253 CD2 TYR A 30 -3.699 5.243 -0.234 1.00 0.00 C ATOM 254 CE1 TYR A 30 -6.091 4.725 -1.512 1.00 0.00 C ATOM 255 CE2 TYR A 30 -4.791 6.062 -0.014 1.00 0.00 C ATOM 256 CZ TYR A 30 -5.983 5.798 -0.654 1.00 0.00 C ATOM 257 OH TYR A 30 -7.070 6.613 -0.437 1.00 0.00 O ATOM 0 H TYR A 30 -1.410 0.923 -1.836 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.379 2.327 0.587 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -1.674 3.829 -1.182 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -2.590 2.936 -2.380 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.083 3.068 -2.399 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.767 5.453 0.269 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.026 4.522 -2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.710 6.905 0.656 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.827 7.321 0.195 1.00 0.00 H new ATOM 267 N ASN A 31 -4.614 1.288 0.590 1.00 0.00 N ATOM 268 CA ASN A 31 -5.904 0.613 0.666 1.00 0.00 C ATOM 269 C ASN A 31 -7.037 1.565 0.306 1.00 0.00 C ATOM 270 O ASN A 31 -7.292 2.538 1.019 1.00 0.00 O ATOM 271 CB ASN A 31 -6.125 0.056 2.073 1.00 0.00 C ATOM 272 CG ASN A 31 -7.413 -0.734 2.190 1.00 0.00 C ATOM 273 OD1 ASN A 31 -7.876 -1.338 1.222 1.00 0.00 O ATOM 274 ND2 ASN A 31 -8.002 -0.732 3.380 1.00 0.00 N ATOM 0 H ASN A 31 -4.347 1.780 1.443 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.900 -0.208 -0.051 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.285 -0.584 2.343 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.141 0.879 2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.873 -1.245 3.519 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.584 -0.218 4.155 1.00 0.00 H new ATOM 281 N THR A 32 -7.712 1.282 -0.805 1.00 0.00 N ATOM 282 CA THR A 32 -8.822 2.111 -1.255 1.00 0.00 C ATOM 283 C THR A 32 -10.115 1.715 -0.548 1.00 0.00 C ATOM 284 O THR A 32 -11.152 2.353 -0.722 1.00 0.00 O ATOM 285 CB THR A 32 -9.019 2.020 -2.780 1.00 0.00 C ATOM 286 OG1 THR A 32 -10.136 2.825 -3.180 1.00 0.00 O ATOM 287 CG2 THR A 32 -9.245 0.581 -3.220 1.00 0.00 C ATOM 0 H THR A 32 -7.509 0.485 -1.408 1.00 0.00 H new ATOM 0 HA THR A 32 -8.574 3.142 -1.002 1.00 0.00 H new ATOM 0 HB THR A 32 -8.112 2.389 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 32 -10.751 2.929 -2.424 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.381 0.548 -4.301 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.381 -0.024 -2.944 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.135 0.186 -2.730 1.00 0.00 H new ATOM 295 N GLU A 33 -10.040 0.653 0.251 1.00 0.00 N ATOM 296 CA GLU A 33 -11.195 0.171 1.000 1.00 0.00 C ATOM 297 C GLU A 33 -11.407 1.030 2.239 1.00 0.00 C ATOM 298 O GLU A 33 -12.469 1.625 2.427 1.00 0.00 O ATOM 299 CB GLU A 33 -10.995 -1.291 1.406 1.00 0.00 C ATOM 300 CG GLU A 33 -12.172 -1.883 2.162 1.00 0.00 C ATOM 301 CD GLU A 33 -13.412 -2.016 1.299 1.00 0.00 C ATOM 302 OE1 GLU A 33 -14.176 -1.033 1.201 1.00 0.00 O ATOM 303 OE2 GLU A 33 -13.619 -3.105 0.723 1.00 0.00 O ATOM 0 H GLU A 33 -9.189 0.110 0.396 1.00 0.00 H new ATOM 0 HA GLU A 33 -12.077 0.239 0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -10.814 -1.886 0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -10.101 -1.368 2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -11.895 -2.864 2.547 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -12.399 -1.255 3.023 1.00 0.00 H new ATOM 310 N THR A 34 -10.384 1.085 3.086 1.00 0.00 N ATOM 311 CA THR A 34 -10.434 1.880 4.302 1.00 0.00 C ATOM 312 C THR A 34 -9.986 3.307 4.010 1.00 0.00 C ATOM 313 O THR A 34 -10.203 4.220 4.807 1.00 0.00 O ATOM 314 CB THR A 34 -9.539 1.275 5.403 1.00 0.00 C ATOM 315 OG1 THR A 34 -9.901 -0.094 5.629 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.662 2.052 6.706 1.00 0.00 C ATOM 0 H THR A 34 -9.506 0.584 2.949 1.00 0.00 H new ATOM 0 HA THR A 34 -11.464 1.883 4.658 1.00 0.00 H new ATOM 0 HB THR A 34 -8.505 1.334 5.064 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.328 -0.473 6.328 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.019 1.600 7.461 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.359 3.086 6.543 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.697 2.027 7.048 1.00 0.00 H new ATOM 324 N LYS A 35 -9.354 3.478 2.848 1.00 0.00 N ATOM 325 CA LYS A 35 -8.861 4.781 2.406 1.00 0.00 C ATOM 326 C LYS A 35 -7.712 5.239 3.286 1.00 0.00 C ATOM 327 O LYS A 35 -7.779 6.283 3.933 1.00 0.00 O ATOM 328 CB LYS A 35 -9.987 5.821 2.415 1.00 0.00 C ATOM 329 CG LYS A 35 -11.214 5.395 1.627 1.00 0.00 C ATOM 330 CD LYS A 35 -10.969 5.440 0.125 1.00 0.00 C ATOM 331 CE LYS A 35 -11.211 6.831 -0.445 1.00 0.00 C ATOM 332 NZ LYS A 35 -10.323 7.854 0.172 1.00 0.00 N ATOM 0 H LYS A 35 -9.171 2.720 2.190 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.498 4.679 1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.279 6.020 3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.609 6.757 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.499 4.384 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.051 6.047 1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -9.944 5.134 -0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.624 4.724 -0.372 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.048 6.814 -1.523 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.252 7.112 -0.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.335 8.718 -0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.661 8.074 1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.352 7.485 0.224 1.00 0.00 H new ATOM 346 N GLN A 36 -6.654 4.443 3.296 1.00 0.00 N ATOM 347 CA GLN A 36 -5.478 4.741 4.097 1.00 0.00 C ATOM 348 C GLN A 36 -4.222 4.176 3.450 1.00 0.00 C ATOM 349 O GLN A 36 -4.298 3.344 2.546 1.00 0.00 O ATOM 350 CB GLN A 36 -5.644 4.154 5.495 1.00 0.00 C ATOM 351 CG GLN A 36 -5.906 2.657 5.487 1.00 0.00 C ATOM 352 CD GLN A 36 -6.015 2.076 6.883 1.00 0.00 C ATOM 353 OE1 GLN A 36 -5.406 2.578 7.827 1.00 0.00 O ATOM 354 NE2 GLN A 36 -6.793 1.009 7.018 1.00 0.00 N ATOM 0 H GLN A 36 -6.586 3.581 2.755 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.374 5.824 4.164 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -4.744 4.356 6.076 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.469 4.658 5.998 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -6.828 2.456 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.102 2.154 4.950 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.279 0.626 6.207 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.905 0.572 7.933 1.00 0.00 H new ATOM 363 N SER A 37 -3.070 4.637 3.916 1.00 0.00 N ATOM 364 CA SER A 37 -1.793 4.171 3.394 1.00 0.00 C ATOM 365 C SER A 37 -1.088 3.313 4.438 1.00 0.00 C ATOM 366 O SER A 37 -1.104 3.637 5.627 1.00 0.00 O ATOM 367 CB SER A 37 -0.920 5.362 3.007 1.00 0.00 C ATOM 368 OG SER A 37 -1.661 6.316 2.267 1.00 0.00 O ATOM 0 H SER A 37 -2.993 5.335 4.656 1.00 0.00 H new ATOM 0 HA SER A 37 -1.970 3.566 2.505 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.516 5.828 3.906 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.071 5.018 2.416 1.00 0.00 H new ATOM 0 HG SER A 37 -1.045 6.939 1.827 1.00 0.00 H new ATOM 374 N THR A 38 -0.471 2.223 3.996 1.00 0.00 N ATOM 375 CA THR A 38 0.220 1.327 4.915 1.00 0.00 C ATOM 376 C THR A 38 1.534 0.808 4.330 1.00 0.00 C ATOM 377 O THR A 38 1.759 0.862 3.117 1.00 0.00 O ATOM 378 CB THR A 38 -0.677 0.134 5.298 1.00 0.00 C ATOM 379 OG1 THR A 38 -0.122 -0.558 6.423 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.825 -0.832 4.131 1.00 0.00 C ATOM 0 H THR A 38 -0.435 1.940 3.017 1.00 0.00 H new ATOM 0 HA THR A 38 0.450 1.909 5.807 1.00 0.00 H new ATOM 0 HB THR A 38 -1.662 0.522 5.558 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.700 -1.313 6.660 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.463 -1.665 4.427 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.275 -0.314 3.284 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.156 -1.210 3.845 1.00 0.00 H new ATOM 388 N TRP A 39 2.387 0.290 5.211 1.00 0.00 N ATOM 389 CA TRP A 39 3.686 -0.248 4.818 1.00 0.00 C ATOM 390 C TRP A 39 3.646 -1.772 4.800 1.00 0.00 C ATOM 391 O TRP A 39 2.811 -2.383 5.468 1.00 0.00 O ATOM 392 CB TRP A 39 4.764 0.211 5.802 1.00 0.00 C ATOM 393 CG TRP A 39 5.076 1.673 5.733 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.652 2.652 6.587 1.00 0.00 C ATOM 395 CD2 TRP A 39 5.899 2.316 4.760 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.165 3.868 6.199 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.933 3.686 5.078 1.00 0.00 C ATOM 398 CE3 TRP A 39 6.611 1.862 3.649 1.00 0.00 C ATOM 399 CZ2 TRP A 39 6.655 4.606 4.323 1.00 0.00 C ATOM 400 CZ3 TRP A 39 7.324 2.774 2.900 1.00 0.00 C ATOM 401 CH2 TRP A 39 7.344 4.132 3.240 1.00 0.00 C ATOM 0 H TRP A 39 2.198 0.232 6.212 1.00 0.00 H new ATOM 0 HA TRP A 39 3.921 0.119 3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.443 -0.033 6.815 1.00 0.00 H new ATOM 0 HB3 TRP A 39 5.677 -0.353 5.612 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.009 2.494 7.440 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.001 4.759 6.668 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.604 0.816 3.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.671 5.654 4.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.877 2.435 2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.915 4.820 2.635 1.00 0.00 H new ATOM 412 N GLU A 40 4.556 -2.376 4.037 1.00 0.00 N ATOM 413 CA GLU A 40 4.633 -3.832 3.926 1.00 0.00 C ATOM 414 C GLU A 40 3.371 -4.401 3.281 1.00 0.00 C ATOM 415 O GLU A 40 2.256 -3.992 3.601 1.00 0.00 O ATOM 416 CB GLU A 40 4.854 -4.468 5.302 1.00 0.00 C ATOM 417 CG GLU A 40 5.038 -5.977 5.253 1.00 0.00 C ATOM 418 CD GLU A 40 5.293 -6.580 6.620 1.00 0.00 C ATOM 419 OE1 GLU A 40 4.311 -6.932 7.307 1.00 0.00 O ATOM 420 OE2 GLU A 40 6.475 -6.705 7.004 1.00 0.00 O ATOM 0 H GLU A 40 5.253 -1.877 3.484 1.00 0.00 H new ATOM 0 HA GLU A 40 5.483 -4.073 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 40 5.733 -4.018 5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.003 -4.235 5.942 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.148 -6.433 4.819 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.872 -6.216 4.594 1.00 0.00 H new ATOM 427 N LYS A 41 3.556 -5.351 2.371 1.00 0.00 N ATOM 428 CA LYS A 41 2.433 -5.974 1.678 1.00 0.00 C ATOM 429 C LYS A 41 1.579 -6.795 2.644 1.00 0.00 C ATOM 430 O LYS A 41 2.105 -7.609 3.403 1.00 0.00 O ATOM 431 CB LYS A 41 2.936 -6.873 0.545 1.00 0.00 C ATOM 432 CG LYS A 41 1.821 -7.417 -0.335 1.00 0.00 C ATOM 433 CD LYS A 41 2.366 -8.239 -1.493 1.00 0.00 C ATOM 434 CE LYS A 41 3.009 -9.531 -1.013 1.00 0.00 C ATOM 435 NZ LYS A 41 3.540 -10.341 -2.144 1.00 0.00 N ATOM 0 H LYS A 41 4.472 -5.707 2.096 1.00 0.00 H new ATOM 0 HA LYS A 41 1.817 -5.178 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.634 -6.309 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.491 -7.708 0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.152 -8.034 0.265 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.228 -6.589 -0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.558 -8.471 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.100 -7.650 -2.044 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.819 -9.298 -0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.276 -10.117 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.970 -11.213 -1.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.763 -10.585 -2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.258 -9.791 -2.657 1.00 0.00 H new ATOM 449 N PRO A 42 0.245 -6.593 2.630 1.00 0.00 N ATOM 450 CA PRO A 42 -0.671 -7.328 3.506 1.00 0.00 C ATOM 451 C PRO A 42 -0.922 -8.749 3.010 1.00 0.00 C ATOM 452 O PRO A 42 -0.107 -9.312 2.278 1.00 0.00 O ATOM 453 CB PRO A 42 -1.954 -6.501 3.434 1.00 0.00 C ATOM 454 CG PRO A 42 -1.926 -5.889 2.078 1.00 0.00 C ATOM 455 CD PRO A 42 -0.473 -5.634 1.765 1.00 0.00 C ATOM 0 HA PRO A 42 -0.277 -7.444 4.516 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.837 -7.125 3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.980 -5.739 4.213 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.373 -6.556 1.340 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.498 -4.961 2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.255 -5.804 0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.190 -4.605 1.987 1.00 0.00 H new TER 463 PRO A 42 ATOM 464 N PRO B 5 -2.025 9.974 -7.755 1.00 0.00 N ATOM 465 CA PRO B 5 -1.299 8.956 -6.995 1.00 0.00 C ATOM 466 C PRO B 5 -1.690 8.939 -5.517 1.00 0.00 C ATOM 467 O PRO B 5 -2.047 9.976 -4.956 1.00 0.00 O ATOM 468 CB PRO B 5 0.177 9.364 -7.145 1.00 0.00 C ATOM 469 CG PRO B 5 0.191 10.560 -8.047 1.00 0.00 C ATOM 470 CD PRO B 5 -1.187 11.152 -7.993 1.00 0.00 C ATOM 0 HA PRO B 5 -1.518 7.954 -7.364 1.00 0.00 H new ATOM 0 HB2 PRO B 5 0.615 9.602 -6.176 1.00 0.00 H new ATOM 0 HB3 PRO B 5 0.765 8.550 -7.569 1.00 0.00 H new ATOM 0 HG2 PRO B 5 0.937 11.284 -7.719 1.00 0.00 H new ATOM 0 HG3 PRO B 5 0.450 10.274 -9.066 1.00 0.00 H new ATOM 0 HD2 PRO B 5 -1.283 11.887 -7.194 1.00 0.00 H new ATOM 0 HD3 PRO B 5 -1.449 11.656 -8.923 1.00 0.00 H new ATOM 478 N PRO B 6 -1.631 7.761 -4.863 1.00 0.00 N ATOM 479 CA PRO B 6 -1.963 7.623 -3.445 1.00 0.00 C ATOM 480 C PRO B 6 -0.838 8.135 -2.545 1.00 0.00 C ATOM 481 O PRO B 6 0.334 8.080 -2.917 1.00 0.00 O ATOM 482 CB PRO B 6 -2.154 6.112 -3.251 1.00 0.00 C ATOM 483 CG PRO B 6 -2.106 5.517 -4.620 1.00 0.00 C ATOM 484 CD PRO B 6 -1.280 6.460 -5.447 1.00 0.00 C ATOM 0 HA PRO B 6 -2.844 8.206 -3.178 1.00 0.00 H new ATOM 0 HB2 PRO B 6 -1.371 5.697 -2.617 1.00 0.00 H new ATOM 0 HB3 PRO B 6 -3.105 5.897 -2.764 1.00 0.00 H new ATOM 0 HG2 PRO B 6 -1.660 4.522 -4.599 1.00 0.00 H new ATOM 0 HG3 PRO B 6 -3.108 5.408 -5.035 1.00 0.00 H new ATOM 0 HD2 PRO B 6 -0.214 6.249 -5.364 1.00 0.00 H new ATOM 0 HD3 PRO B 6 -1.534 6.405 -6.505 1.00 0.00 H new ATOM 492 N PRO B 7 -1.180 8.637 -1.343 1.00 0.00 N ATOM 493 CA PRO B 7 -0.200 9.187 -0.405 1.00 0.00 C ATOM 494 C PRO B 7 0.578 8.098 0.322 1.00 0.00 C ATOM 495 O PRO B 7 0.065 7.007 0.557 1.00 0.00 O ATOM 496 CB PRO B 7 -1.055 9.981 0.599 1.00 0.00 C ATOM 497 CG PRO B 7 -2.469 9.888 0.113 1.00 0.00 C ATOM 498 CD PRO B 7 -2.534 8.685 -0.783 1.00 0.00 C ATOM 0 HA PRO B 7 0.549 9.790 -0.918 1.00 0.00 H new ATOM 0 HB2 PRO B 7 -0.961 9.567 1.603 1.00 0.00 H new ATOM 0 HB3 PRO B 7 -0.729 11.020 0.651 1.00 0.00 H new ATOM 0 HG2 PRO B 7 -3.161 9.787 0.949 1.00 0.00 H new ATOM 0 HG3 PRO B 7 -2.753 10.790 -0.428 1.00 0.00 H new ATOM 0 HD2 PRO B 7 -2.777 7.778 -0.229 1.00 0.00 H new ATOM 0 HD3 PRO B 7 -3.291 8.797 -1.559 1.00 0.00 H new ATOM 506 N LEU B 8 1.826 8.401 0.664 1.00 0.00 N ATOM 507 CA LEU B 8 2.677 7.447 1.365 1.00 0.00 C ATOM 508 C LEU B 8 2.313 7.401 2.854 1.00 0.00 C ATOM 509 O LEU B 8 1.922 8.417 3.428 1.00 0.00 O ATOM 510 CB LEU B 8 4.145 7.857 1.186 1.00 0.00 C ATOM 511 CG LEU B 8 5.172 6.955 1.859 1.00 0.00 C ATOM 512 CD1 LEU B 8 5.357 5.696 1.033 1.00 0.00 C ATOM 513 CD2 LEU B 8 6.494 7.687 2.032 1.00 0.00 C ATOM 0 H LEU B 8 2.270 9.298 0.467 1.00 0.00 H new ATOM 0 HA LEU B 8 2.526 6.451 0.948 1.00 0.00 H new ATOM 0 HB2 LEU B 8 4.365 7.893 0.119 1.00 0.00 H new ATOM 0 HB3 LEU B 8 4.270 8.869 1.572 1.00 0.00 H new ATOM 0 HG LEU B 8 4.812 6.679 2.850 1.00 0.00 H new ATOM 0 HD11 LEU B 8 6.092 5.050 1.514 1.00 0.00 H new ATOM 0 HD12 LEU B 8 4.406 5.169 0.955 1.00 0.00 H new ATOM 0 HD13 LEU B 8 5.706 5.963 0.036 1.00 0.00 H new ATOM 0 HD21 LEU B 8 7.215 7.027 2.514 1.00 0.00 H new ATOM 0 HD22 LEU B 8 6.874 7.988 1.056 1.00 0.00 H new ATOM 0 HD23 LEU B 8 6.342 8.572 2.650 1.00 0.00 H new ATOM 525 N PRO B 9 2.442 6.223 3.506 1.00 0.00 N ATOM 526 CA PRO B 9 2.143 6.072 4.929 1.00 0.00 C ATOM 527 C PRO B 9 3.275 6.601 5.805 1.00 0.00 C ATOM 528 O PRO B 9 4.440 6.551 5.410 1.00 0.00 O ATOM 529 CB PRO B 9 1.990 4.554 5.124 1.00 0.00 C ATOM 530 CG PRO B 9 2.128 3.944 3.765 1.00 0.00 C ATOM 531 CD PRO B 9 2.850 4.946 2.916 1.00 0.00 C ATOM 0 HA PRO B 9 1.255 6.635 5.215 1.00 0.00 H new ATOM 0 HB2 PRO B 9 2.752 4.170 5.803 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.022 4.313 5.563 1.00 0.00 H new ATOM 0 HG2 PRO B 9 2.683 3.007 3.816 1.00 0.00 H new ATOM 0 HG3 PRO B 9 1.150 3.712 3.343 1.00 0.00 H new ATOM 0 HD2 PRO B 9 3.930 4.808 2.957 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.559 4.873 1.868 1.00 0.00 H new ATOM 539 N PRO B 10 2.956 7.118 7.005 1.00 0.00 N ATOM 540 CA PRO B 10 3.965 7.644 7.919 1.00 0.00 C ATOM 541 C PRO B 10 4.624 6.547 8.751 1.00 0.00 C ATOM 542 O PRO B 10 5.538 5.878 8.224 1.00 0.00 O ATOM 543 CB PRO B 10 3.155 8.586 8.804 1.00 0.00 C ATOM 544 CG PRO B 10 1.801 7.964 8.871 1.00 0.00 C ATOM 545 CD PRO B 10 1.594 7.241 7.562 1.00 0.00 C ATOM 546 OXT PRO B 10 4.225 6.369 9.921 1.00 0.00 O ATOM 0 HA PRO B 10 4.792 8.126 7.397 1.00 0.00 H new ATOM 0 HB2 PRO B 10 3.599 8.679 9.795 1.00 0.00 H new ATOM 0 HB3 PRO B 10 3.110 9.589 8.380 1.00 0.00 H new ATOM 0 HG2 PRO B 10 1.733 7.272 9.711 1.00 0.00 H new ATOM 0 HG3 PRO B 10 1.033 8.723 9.020 1.00 0.00 H new ATOM 0 HD2 PRO B 10 1.135 6.264 7.713 1.00 0.00 H new ATOM 0 HD3 PRO B 10 0.939 7.802 6.895 1.00 0.00 H new TER 554 PRO B 10