USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.135 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 1.04 K(o=1,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0509) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.376 K(o=-0.38,f=-5.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -40:sc= 0.749 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 136:sc= -0.0771 (180deg=-0.337) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 175:sc=-9.74e-05 (180deg=-0.0287) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.100 -3.221 -4.423 1.00 0.00 N1+ ATOM 2 CA GLY A 1 3.847 -2.420 -3.218 1.00 0.00 C ATOM 3 C GLY A 1 2.790 -3.070 -2.343 1.00 0.00 C ATOM 4 O GLY A 1 2.295 -4.145 -2.687 1.00 0.00 O ATOM 0 H1 GLY A 1 5.085 -3.554 -4.418 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.458 -4.039 -4.437 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.937 -2.638 -5.268 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.772 -2.306 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.522 -1.420 -3.504 1.00 0.00 H new ATOM 10 N PRO A 2 2.448 -2.461 -1.196 1.00 0.00 N ATOM 11 CA PRO A 2 1.540 -3.046 -0.214 1.00 0.00 C ATOM 12 C PRO A 2 0.082 -3.032 -0.688 1.00 0.00 C ATOM 13 O PRO A 2 -0.421 -2.007 -1.151 1.00 0.00 O ATOM 14 CB PRO A 2 1.734 -2.197 1.043 1.00 0.00 C ATOM 15 CG PRO A 2 2.090 -0.817 0.491 1.00 0.00 C ATOM 16 CD PRO A 2 2.948 -1.177 -0.720 1.00 0.00 C ATOM 0 HA PRO A 2 1.761 -4.099 -0.040 1.00 0.00 H new ATOM 0 HB2 PRO A 2 0.829 -2.165 1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.528 -2.593 1.676 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.204 -0.248 0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.638 -0.215 1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.869 -0.415 -1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.001 -1.245 -0.446 1.00 0.00 H new ATOM 24 N TYR A 3 -0.638 -4.136 -0.480 1.00 0.00 N ATOM 25 CA TYR A 3 -2.058 -4.221 -0.807 1.00 0.00 C ATOM 26 C TYR A 3 -2.998 -3.299 -0.015 1.00 0.00 C ATOM 27 O TYR A 3 -2.908 -3.213 1.214 1.00 0.00 O ATOM 28 CB TYR A 3 -2.558 -5.670 -0.860 1.00 0.00 C ATOM 29 CG TYR A 3 -2.108 -6.483 -2.060 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.306 -7.626 -1.875 1.00 0.00 C ATOM 31 CD2 TYR A 3 -2.528 -6.127 -3.357 1.00 0.00 C ATOM 32 CE1 TYR A 3 -0.949 -8.426 -2.978 1.00 0.00 C ATOM 33 CE2 TYR A 3 -2.168 -6.921 -4.460 1.00 0.00 C ATOM 34 CZ TYR A 3 -1.386 -8.083 -4.275 1.00 0.00 C ATOM 35 OH TYR A 3 -1.080 -8.885 -5.332 1.00 0.00 O ATOM 0 H TYR A 3 -0.253 -4.992 -0.081 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.108 -3.811 -1.816 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.229 -6.181 0.045 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.648 -5.659 -0.841 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.964 -7.890 -0.885 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.128 -5.241 -3.504 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.339 -9.305 -2.830 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.490 -6.642 -5.452 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.458 -8.504 -6.152 1.00 0.00 H new ATOM 45 N CYS A 4 -3.937 -2.657 -0.719 1.00 0.00 N ATOM 46 CA CYS A 4 -4.846 -1.666 -0.131 1.00 0.00 C ATOM 47 C CYS A 4 -6.209 -1.487 -0.838 1.00 0.00 C ATOM 48 O CYS A 4 -7.180 -1.045 -0.223 1.00 0.00 O ATOM 49 CB CYS A 4 -4.085 -0.336 -0.028 1.00 0.00 C ATOM 50 SG CYS A 4 -2.906 0.140 -1.328 1.00 0.00 S ATOM 0 H CYS A 4 -4.089 -2.810 -1.716 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.135 -2.046 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.828 0.458 0.042 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.540 -0.347 0.916 1.00 0.00 H new ATOM 55 N GLN A 5 -6.303 -1.862 -2.116 1.00 0.00 N ATOM 56 CA GLN A 5 -7.557 -2.068 -2.849 1.00 0.00 C ATOM 57 C GLN A 5 -7.978 -3.545 -2.785 1.00 0.00 C ATOM 58 O GLN A 5 -9.143 -3.872 -2.568 1.00 0.00 O ATOM 59 CB GLN A 5 -7.382 -1.481 -4.268 1.00 0.00 C ATOM 60 CG GLN A 5 -8.244 -2.062 -5.398 1.00 0.00 C ATOM 61 CD GLN A 5 -7.586 -3.242 -6.109 1.00 0.00 C ATOM 62 OE1 GLN A 5 -7.854 -4.395 -5.809 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.521 -3.035 -6.854 1.00 0.00 N ATOM 0 H GLN A 5 -5.479 -2.037 -2.691 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.394 -1.537 -2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.580 -0.410 -4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.336 -1.598 -4.552 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.202 -2.381 -4.988 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.454 -1.278 -6.126 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.265 -2.086 -7.125 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.952 -3.824 -7.160 1.00 0.00 H new ATOM 72 N LYS A 6 -6.993 -4.450 -2.789 1.00 0.00 N ATOM 73 CA LYS A 6 -7.185 -5.896 -2.630 1.00 0.00 C ATOM 74 C LYS A 6 -7.311 -6.347 -1.157 1.00 0.00 C ATOM 75 O LYS A 6 -7.492 -7.539 -0.905 1.00 0.00 O ATOM 76 CB LYS A 6 -6.024 -6.597 -3.361 1.00 0.00 C ATOM 77 CG LYS A 6 -6.400 -8.003 -3.838 1.00 0.00 C ATOM 78 CD LYS A 6 -5.300 -8.624 -4.709 1.00 0.00 C ATOM 79 CE LYS A 6 -5.801 -9.938 -5.310 1.00 0.00 C ATOM 80 NZ LYS A 6 -6.025 -10.972 -4.274 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.014 -4.190 -2.906 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.141 -6.180 -3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.721 -5.995 -4.217 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.164 -6.660 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.584 -8.642 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.330 -7.958 -4.405 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.018 -7.933 -5.504 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.407 -8.803 -4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.731 -9.758 -5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.076 -10.304 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.249 -11.879 -4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.166 -11.078 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.818 -10.687 -3.664 1.00 0.00 H new ATOM 94 N TRP A 7 -7.171 -5.434 -0.190 1.00 0.00 N ATOM 95 CA TRP A 7 -6.924 -5.708 1.237 1.00 0.00 C ATOM 96 C TRP A 7 -7.414 -4.531 2.096 1.00 0.00 C ATOM 97 O TRP A 7 -7.348 -3.386 1.651 1.00 0.00 O ATOM 98 CB TRP A 7 -5.412 -5.901 1.410 1.00 0.00 C ATOM 99 CG TRP A 7 -4.904 -6.386 2.733 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.616 -5.620 3.813 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.781 -7.768 3.190 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.203 -6.424 4.859 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.253 -7.760 4.515 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.010 -9.029 2.595 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -3.918 -8.941 5.190 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -4.700 -10.221 3.279 1.00 0.00 C ATOM 107 CH2 TRP A 7 -4.148 -10.180 4.571 1.00 0.00 C ATOM 0 H TRP A 7 -7.229 -4.435 -0.386 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.463 -6.600 1.557 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.077 -6.604 0.647 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.929 -4.947 1.198 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.697 -4.544 3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.900 -6.075 5.768 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.429 -9.080 1.601 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.486 -8.899 6.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.888 -11.174 2.807 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -3.902 -11.097 5.085 1.00 0.00 H new ATOM 118 N MET A 8 -7.865 -4.772 3.333 1.00 0.00 N ATOM 119 CA MET A 8 -8.385 -3.716 4.221 1.00 0.00 C ATOM 120 C MET A 8 -7.291 -2.778 4.771 1.00 0.00 C ATOM 121 O MET A 8 -6.786 -2.969 5.879 1.00 0.00 O ATOM 122 CB MET A 8 -9.199 -4.333 5.368 1.00 0.00 C ATOM 123 CG MET A 8 -10.460 -5.046 4.879 1.00 0.00 C ATOM 124 SD MET A 8 -11.476 -5.653 6.247 1.00 0.00 S ATOM 125 CE MET A 8 -12.766 -4.381 6.278 1.00 0.00 C ATOM 0 H MET A 8 -7.881 -5.703 3.750 1.00 0.00 H new ATOM 0 HA MET A 8 -9.036 -3.092 3.608 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.574 -5.041 5.912 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.479 -3.549 6.072 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.048 -4.362 4.268 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.178 -5.882 4.240 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.480 -4.606 7.071 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.313 -3.407 6.463 1.00 0.00 H new ATOM 0 HE3 MET A 8 -13.283 -4.364 5.319 1.00 0.00 H new ATOM 135 N GLN A 9 -6.979 -1.711 4.028 1.00 0.00 N ATOM 136 CA GLN A 9 -5.964 -0.710 4.403 1.00 0.00 C ATOM 137 C GLN A 9 -6.342 0.212 5.579 1.00 0.00 C ATOM 138 O GLN A 9 -5.562 1.100 5.909 1.00 0.00 O ATOM 139 CB GLN A 9 -5.578 0.131 3.170 1.00 0.00 C ATOM 140 CG GLN A 9 -6.635 1.126 2.647 1.00 0.00 C ATOM 141 CD GLN A 9 -6.088 2.104 1.600 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.545 2.170 0.467 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.988 2.775 1.876 1.00 0.00 N ATOM 0 H GLN A 9 -7.429 -1.512 3.135 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.114 -1.288 4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.674 0.691 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.324 -0.552 2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.465 0.568 2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.037 1.692 3.487 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.588 2.735 2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.536 3.334 1.152 1.00 0.00 H new ATOM 152 N THR A 10 -7.565 0.118 6.112 1.00 0.00 N ATOM 153 CA THR A 10 -8.174 1.104 7.027 1.00 0.00 C ATOM 154 C THR A 10 -8.070 2.522 6.468 1.00 0.00 C ATOM 155 O THR A 10 -7.301 3.366 6.940 1.00 0.00 O ATOM 156 CB THR A 10 -7.690 0.992 8.474 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.565 -0.365 8.830 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.727 1.624 9.405 1.00 0.00 C ATOM 0 H THR A 10 -8.182 -0.670 5.915 1.00 0.00 H new ATOM 0 HA THR A 10 -9.234 0.855 7.080 1.00 0.00 H new ATOM 0 HB THR A 10 -6.729 1.499 8.564 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.253 -0.433 9.757 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.385 1.546 10.437 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.858 2.674 9.145 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.678 1.103 9.297 1.00 0.00 H new ATOM 166 N CYS A 11 -8.790 2.741 5.366 1.00 0.00 N ATOM 167 CA CYS A 11 -8.838 4.003 4.636 1.00 0.00 C ATOM 168 C CYS A 11 -9.579 5.091 5.437 1.00 0.00 C ATOM 169 O CYS A 11 -10.773 5.337 5.258 1.00 0.00 O ATOM 170 CB CYS A 11 -9.397 3.767 3.223 1.00 0.00 C ATOM 171 SG CYS A 11 -8.765 4.958 2.020 1.00 0.00 S ATOM 0 H CYS A 11 -9.374 2.018 4.946 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.828 4.392 4.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.142 2.758 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.485 3.827 3.252 1.00 0.00 H new ATOM 176 N ASP A 12 -8.852 5.707 6.365 1.00 0.00 N ATOM 177 CA ASP A 12 -9.121 7.033 6.915 1.00 0.00 C ATOM 178 C ASP A 12 -8.870 8.180 5.924 1.00 0.00 C ATOM 179 O ASP A 12 -7.915 8.120 5.153 1.00 0.00 O ATOM 180 CB ASP A 12 -8.323 7.220 8.212 1.00 0.00 C ATOM 181 CG ASP A 12 -8.959 6.461 9.373 1.00 0.00 C ATOM 182 OD1 ASP A 12 -8.405 5.427 9.810 1.00 0.00 O ATOM 183 OD2 ASP A 12 -10.024 6.927 9.835 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.022 5.276 6.773 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.188 7.082 7.132 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.301 6.872 8.065 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.267 8.281 8.456 1.00 0.00 H new ATOM 188 N SER A 13 -9.657 9.261 5.974 1.00 0.00 N ATOM 189 CA SER A 13 -9.633 10.357 4.977 1.00 0.00 C ATOM 190 C SER A 13 -8.404 11.301 5.039 1.00 0.00 C ATOM 191 O SER A 13 -8.411 12.406 4.491 1.00 0.00 O ATOM 192 CB SER A 13 -10.966 11.113 5.022 1.00 0.00 C ATOM 193 OG SER A 13 -11.060 12.044 3.962 1.00 0.00 O ATOM 0 H SER A 13 -10.341 9.409 6.716 1.00 0.00 H new ATOM 0 HA SER A 13 -9.511 9.882 4.004 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.792 10.404 4.962 1.00 0.00 H new ATOM 0 HB3 SER A 13 -11.061 11.632 5.976 1.00 0.00 H new ATOM 0 HG SER A 13 -10.193 12.482 3.834 1.00 0.00 H new ATOM 199 N GLU A 14 -7.315 10.863 5.670 1.00 0.00 N ATOM 200 CA GLU A 14 -5.964 11.446 5.573 1.00 0.00 C ATOM 201 C GLU A 14 -5.008 10.591 4.712 1.00 0.00 C ATOM 202 O GLU A 14 -3.858 10.974 4.486 1.00 0.00 O ATOM 203 CB GLU A 14 -5.394 11.656 6.988 1.00 0.00 C ATOM 204 CG GLU A 14 -5.268 10.355 7.801 1.00 0.00 C ATOM 205 CD GLU A 14 -4.644 10.579 9.184 1.00 0.00 C ATOM 206 OE1 GLU A 14 -5.109 9.947 10.162 1.00 0.00 O ATOM 207 OE2 GLU A 14 -3.662 11.344 9.316 1.00 0.00 O1- ATOM 0 H GLU A 14 -7.345 10.056 6.293 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.050 12.408 5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.412 12.122 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.035 12.352 7.529 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.255 9.909 7.920 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.661 9.641 7.244 1.00 0.00 H new ATOM 214 N ARG A 15 -5.454 9.400 4.287 1.00 0.00 N ATOM 215 CA ARG A 15 -4.615 8.338 3.724 1.00 0.00 C ATOM 216 C ARG A 15 -4.580 8.356 2.196 1.00 0.00 C ATOM 217 O ARG A 15 -5.575 8.651 1.528 1.00 0.00 O ATOM 218 CB ARG A 15 -5.120 6.987 4.261 1.00 0.00 C ATOM 219 CG ARG A 15 -4.045 5.890 4.234 1.00 0.00 C ATOM 220 CD ARG A 15 -4.676 4.638 4.870 1.00 0.00 C ATOM 221 NE ARG A 15 -3.546 3.838 5.372 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.463 3.385 6.611 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.478 3.408 7.407 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.375 2.901 7.130 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.440 9.144 4.328 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.584 8.504 4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.472 7.118 5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.976 6.664 3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.726 5.686 3.212 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.160 6.202 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.355 4.909 5.679 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.259 4.078 4.139 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.785 3.621 4.728 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.371 3.782 7.085 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.388 3.052 8.359 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.521 2.855 6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.375 2.567 8.094 1.00 0.00 H new ATOM 238 N LYS A 16 -3.467 7.863 1.654 1.00 0.00 N ATOM 239 CA LYS A 16 -3.347 7.357 0.283 1.00 0.00 C ATOM 240 C LYS A 16 -4.230 6.115 0.078 1.00 0.00 C ATOM 241 O LYS A 16 -3.848 4.983 0.373 1.00 0.00 O ATOM 242 CB LYS A 16 -1.863 7.158 -0.089 1.00 0.00 C ATOM 243 CG LYS A 16 -1.013 6.325 0.897 1.00 0.00 C ATOM 244 CD LYS A 16 0.487 6.325 0.552 1.00 0.00 C ATOM 245 CE LYS A 16 1.123 7.723 0.453 1.00 0.00 C ATOM 246 NZ LYS A 16 0.992 8.505 1.707 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.592 7.802 2.174 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.730 8.098 -0.419 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.817 6.680 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.402 8.140 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.148 6.718 1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.378 5.298 0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.020 5.751 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.628 5.808 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.179 7.620 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.655 8.273 -0.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.437 9.437 1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.015 8.630 1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.462 7.997 2.484 1.00 0.00 H new ATOM 260 N CYS A 17 -5.453 6.346 -0.398 1.00 0.00 N ATOM 261 CA CYS A 17 -6.311 5.317 -0.980 1.00 0.00 C ATOM 262 C CYS A 17 -5.586 4.643 -2.149 1.00 0.00 C ATOM 263 O CYS A 17 -5.045 5.338 -3.012 1.00 0.00 O ATOM 264 CB CYS A 17 -7.599 5.962 -1.492 1.00 0.00 C ATOM 265 SG CYS A 17 -8.611 4.885 -2.539 1.00 0.00 S ATOM 0 H CYS A 17 -5.882 7.271 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.548 4.572 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.195 6.282 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.342 6.859 -2.055 1.00 0.00 H new ATOM 270 N CYS A 18 -5.642 3.313 -2.216 1.00 0.00 N ATOM 271 CA CYS A 18 -4.757 2.510 -3.063 1.00 0.00 C ATOM 272 C CYS A 18 -4.661 2.948 -4.536 1.00 0.00 C ATOM 273 O CYS A 18 -3.551 3.141 -5.030 1.00 0.00 O ATOM 274 CB CYS A 18 -5.213 1.056 -2.991 1.00 0.00 C ATOM 275 SG CYS A 18 -3.870 -0.147 -3.094 1.00 0.00 S ATOM 0 H CYS A 18 -6.308 2.757 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.752 2.654 -2.667 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.753 0.902 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.918 0.867 -3.801 1.00 0.00 H new ATOM 280 N GLU A 19 -5.794 3.167 -5.218 1.00 0.00 N ATOM 281 CA GLU A 19 -5.828 3.650 -6.615 1.00 0.00 C ATOM 282 C GLU A 19 -6.288 5.118 -6.729 1.00 0.00 C ATOM 283 O GLU A 19 -6.188 5.722 -7.803 1.00 0.00 O ATOM 284 CB GLU A 19 -6.742 2.761 -7.485 1.00 0.00 C ATOM 285 CG GLU A 19 -6.711 1.244 -7.213 1.00 0.00 C ATOM 286 CD GLU A 19 -5.338 0.577 -7.359 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.385 1.198 -7.895 1.00 0.00 O ATOM 288 OE2 GLU A 19 -5.209 -0.596 -6.943 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.720 3.015 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.802 3.592 -6.979 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.768 3.106 -7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.476 2.923 -8.530 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.077 1.066 -6.202 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.408 0.756 -7.895 1.00 0.00 H new ATOM 295 N GLY A 20 -6.798 5.702 -5.639 1.00 0.00 N ATOM 296 CA GLY A 20 -7.379 7.049 -5.594 1.00 0.00 C ATOM 297 C GLY A 20 -8.904 7.131 -5.753 1.00 0.00 C ATOM 298 O GLY A 20 -9.411 8.185 -6.144 1.00 0.00 O ATOM 0 H GLY A 20 -6.818 5.234 -4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.108 7.508 -4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.919 7.648 -6.380 1.00 0.00 H new ATOM 302 N MET A 21 -9.641 6.041 -5.511 1.00 0.00 N ATOM 303 CA MET A 21 -11.106 6.072 -5.388 1.00 0.00 C ATOM 304 C MET A 21 -11.587 6.629 -4.027 1.00 0.00 C ATOM 305 O MET A 21 -10.777 7.037 -3.194 1.00 0.00 O ATOM 306 CB MET A 21 -11.727 4.702 -5.716 1.00 0.00 C ATOM 307 CG MET A 21 -11.257 3.538 -4.838 1.00 0.00 C ATOM 308 SD MET A 21 -9.737 2.728 -5.409 1.00 0.00 S ATOM 309 CE MET A 21 -10.366 1.806 -6.840 1.00 0.00 C ATOM 0 H MET A 21 -9.240 5.111 -5.395 1.00 0.00 H new ATOM 0 HA MET A 21 -11.468 6.778 -6.135 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.811 4.784 -5.631 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.506 4.462 -6.756 1.00 0.00 H new ATOM 0 HG2 MET A 21 -11.099 3.906 -3.824 1.00 0.00 H new ATOM 0 HG3 MET A 21 -12.052 2.794 -4.787 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.675 1.915 -7.676 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.459 0.751 -6.581 1.00 0.00 H new ATOM 0 HE3 MET A 21 -11.343 2.197 -7.124 1.00 0.00 H new ATOM 319 N VAL A 22 -12.908 6.701 -3.817 1.00 0.00 N ATOM 320 CA VAL A 22 -13.526 7.224 -2.585 1.00 0.00 C ATOM 321 C VAL A 22 -13.185 6.294 -1.413 1.00 0.00 C ATOM 322 O VAL A 22 -13.621 5.146 -1.335 1.00 0.00 O ATOM 323 CB VAL A 22 -15.056 7.375 -2.702 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.394 8.738 -3.313 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.766 6.286 -3.511 1.00 0.00 C ATOM 0 H VAL A 22 -13.591 6.393 -4.509 1.00 0.00 H new ATOM 0 HA VAL A 22 -13.121 8.221 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.425 7.278 -1.681 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.476 8.842 -3.395 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.000 9.530 -2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.947 8.813 -4.304 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.837 6.487 -3.531 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.379 6.279 -4.530 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.588 5.315 -3.049 1.00 0.00 H new ATOM 335 N CYS A 23 -12.423 6.841 -0.472 1.00 0.00 N ATOM 336 CA CYS A 23 -11.864 6.184 0.709 1.00 0.00 C ATOM 337 C CYS A 23 -12.930 5.969 1.805 1.00 0.00 C ATOM 338 O CYS A 23 -13.500 6.947 2.290 1.00 0.00 O ATOM 339 CB CYS A 23 -10.737 7.133 1.152 1.00 0.00 C ATOM 340 SG CYS A 23 -9.668 6.699 2.544 1.00 0.00 S ATOM 0 H CYS A 23 -12.160 7.825 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.495 5.179 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.092 7.292 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.198 8.093 1.387 1.00 0.00 H new ATOM 345 N ARG A 24 -13.238 4.717 2.188 1.00 0.00 N ATOM 346 CA ARG A 24 -14.160 4.367 3.303 1.00 0.00 C ATOM 347 C ARG A 24 -13.740 3.079 4.013 1.00 0.00 C ATOM 348 O ARG A 24 -14.212 2.004 3.656 1.00 0.00 O ATOM 349 CB ARG A 24 -15.626 4.202 2.837 1.00 0.00 C ATOM 350 CG ARG A 24 -16.396 5.483 2.497 1.00 0.00 C ATOM 351 CD ARG A 24 -16.339 5.659 0.972 1.00 0.00 C ATOM 352 NE ARG A 24 -17.153 6.835 0.674 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.697 8.073 0.630 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.508 8.417 1.018 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.447 9.019 0.165 1.00 0.00 N1+ ATOM 0 H ARG A 24 -12.848 3.896 1.725 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.097 5.208 3.994 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.631 3.560 1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.173 3.675 3.619 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.429 5.412 2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.953 6.343 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.312 5.798 0.633 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.726 4.777 0.462 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.145 6.689 0.486 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.867 7.712 1.382 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.214 9.392 0.959 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.388 8.807 -0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.097 9.976 0.130 1.00 0.00 H new ATOM 369 N LEU A 25 -12.792 3.155 4.951 1.00 0.00 N ATOM 370 CA LEU A 25 -12.132 2.018 5.640 1.00 0.00 C ATOM 371 C LEU A 25 -11.376 1.027 4.727 1.00 0.00 C ATOM 372 O LEU A 25 -10.450 0.350 5.168 1.00 0.00 O ATOM 373 CB LEU A 25 -13.116 1.281 6.572 1.00 0.00 C ATOM 374 CG LEU A 25 -13.796 2.164 7.634 1.00 0.00 C ATOM 375 CD1 LEU A 25 -14.778 1.312 8.434 1.00 0.00 C ATOM 376 CD2 LEU A 25 -12.786 2.775 8.608 1.00 0.00 C ATOM 0 H LEU A 25 -12.438 4.055 5.275 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.348 2.485 6.236 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.889 0.813 5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.580 0.478 7.078 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.304 2.975 7.113 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.264 1.930 9.189 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.531 0.898 7.763 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.241 0.499 8.922 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.311 3.390 9.339 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.249 1.978 9.123 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.077 3.393 8.057 1.00 0.00 H new ATOM 388 N TRP A 26 -11.597 1.082 3.425 1.00 0.00 N ATOM 389 CA TRP A 26 -10.881 0.390 2.367 1.00 0.00 C ATOM 390 C TRP A 26 -10.935 1.204 1.071 1.00 0.00 C ATOM 391 O TRP A 26 -11.678 2.183 0.978 1.00 0.00 O ATOM 392 CB TRP A 26 -11.445 -1.037 2.198 1.00 0.00 C ATOM 393 CG TRP A 26 -12.903 -1.246 2.524 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.359 -1.771 3.686 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.097 -0.709 1.857 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.738 -1.741 3.715 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.247 -1.078 2.621 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.333 0.082 0.706 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.552 -0.726 2.243 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.636 0.462 0.330 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.745 0.059 1.094 1.00 0.00 C ATOM 0 H TRP A 26 -12.347 1.662 3.049 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.829 0.292 2.635 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.283 -1.344 1.165 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.859 -1.708 2.826 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.733 -2.158 4.477 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.307 -2.157 4.452 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.495 0.401 0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.398 -1.055 2.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.784 1.068 -0.552 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.742 0.352 0.799 1.00 0.00 H new ATOM 412 N CYS A 27 -10.241 0.715 0.045 1.00 0.00 N ATOM 413 CA CYS A 27 -10.466 1.086 -1.351 1.00 0.00 C ATOM 414 C CYS A 27 -10.820 -0.160 -2.185 1.00 0.00 C ATOM 415 O CYS A 27 -10.344 -0.354 -3.301 1.00 0.00 O ATOM 416 CB CYS A 27 -9.317 1.977 -1.831 1.00 0.00 C ATOM 417 SG CYS A 27 -9.563 3.669 -1.228 1.00 0.00 S ATOM 0 H CYS A 27 -9.490 0.035 0.164 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.347 1.714 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.366 1.586 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.270 1.972 -2.920 1.00 0.00 H new ATOM 422 N LYS A 28 -11.680 -1.001 -1.576 1.00 0.00 N ATOM 423 CA LYS A 28 -12.075 -2.374 -1.935 1.00 0.00 C ATOM 424 C LYS A 28 -12.356 -2.553 -3.431 1.00 0.00 C ATOM 425 O LYS A 28 -11.608 -3.255 -4.111 1.00 0.00 O ATOM 426 CB LYS A 28 -13.258 -2.759 -1.021 1.00 0.00 C ATOM 427 CG LYS A 28 -13.732 -4.205 -1.181 1.00 0.00 C ATOM 428 CD LYS A 28 -14.743 -4.609 -0.097 1.00 0.00 C ATOM 429 CE LYS A 28 -14.948 -6.129 -0.039 1.00 0.00 C ATOM 430 NZ LYS A 28 -15.521 -6.684 -1.288 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.165 -0.701 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.247 -3.062 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.968 -2.597 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.094 -2.090 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.187 -4.330 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.872 -4.874 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.396 -4.253 0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.698 -4.122 -0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.991 -6.612 0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.607 -6.370 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.637 -7.713 -1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.447 -6.247 -1.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.882 -6.482 -2.083 1.00 0.00 H new ATOM 444 N LYS A 29 -13.306 -1.768 -3.954 1.00 0.00 N ATOM 445 CA LYS A 29 -13.229 -1.107 -5.269 1.00 0.00 C ATOM 446 C LYS A 29 -14.330 -0.046 -5.384 1.00 0.00 C ATOM 447 O LYS A 29 -15.415 -0.221 -4.829 1.00 0.00 O ATOM 448 CB LYS A 29 -13.366 -2.111 -6.434 1.00 0.00 C ATOM 449 CG LYS A 29 -12.362 -1.741 -7.539 1.00 0.00 C ATOM 450 CD LYS A 29 -12.581 -2.517 -8.842 1.00 0.00 C ATOM 451 CE LYS A 29 -12.600 -4.042 -8.693 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.359 -4.587 -8.093 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.177 -1.567 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.246 -0.641 -5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.179 -3.125 -6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.382 -2.093 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.435 -0.673 -7.744 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.350 -1.928 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.526 -2.198 -9.282 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.794 -2.246 -9.545 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.451 -4.329 -8.075 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.751 -4.494 -9.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.434 -5.622 -8.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.546 -4.341 -8.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.225 -4.181 -7.145 1.00 0.00 H new ATOM 466 N LYS A 30 -14.077 1.022 -6.153 1.00 0.00 N ATOM 467 CA LYS A 30 -15.097 1.995 -6.601 1.00 0.00 C ATOM 468 C LYS A 30 -14.614 2.743 -7.850 1.00 0.00 C ATOM 469 O LYS A 30 -14.282 3.925 -7.786 1.00 0.00 O ATOM 470 CB LYS A 30 -15.491 2.944 -5.442 1.00 0.00 C ATOM 471 CG LYS A 30 -16.871 3.611 -5.606 1.00 0.00 C ATOM 472 CD LYS A 30 -17.015 4.693 -6.691 1.00 0.00 C ATOM 473 CE LYS A 30 -18.439 5.252 -6.778 1.00 0.00 C ATOM 474 NZ LYS A 30 -18.915 5.907 -5.536 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.140 1.243 -6.491 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.003 1.461 -6.887 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.482 2.381 -4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -14.733 3.722 -5.352 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.600 2.828 -5.814 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.145 4.056 -4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -16.321 5.507 -6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.733 4.274 -7.657 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.485 5.972 -7.595 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.121 4.440 -7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.850 6.331 -5.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.986 5.200 -4.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.243 6.650 -5.256 1.00 0.00 H new ATOM 488 N LEU A 31 -14.541 2.038 -8.979 1.00 0.00 N ATOM 489 CA LEU A 31 -14.285 2.618 -10.301 1.00 0.00 C ATOM 490 C LEU A 31 -14.902 1.716 -11.375 1.00 0.00 C ATOM 491 O LEU A 31 -14.549 0.543 -11.460 1.00 0.00 O ATOM 492 CB LEU A 31 -12.767 2.834 -10.483 1.00 0.00 C ATOM 493 CG LEU A 31 -12.295 3.615 -11.729 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.430 2.846 -13.038 1.00 0.00 C ATOM 495 CD2 LEU A 31 -12.983 4.967 -11.894 1.00 0.00 C ATOM 0 H LEU A 31 -14.661 1.025 -9.002 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.755 3.597 -10.397 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.395 3.354 -9.601 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.289 1.855 -10.501 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.235 3.771 -11.528 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.077 3.466 -13.862 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.834 1.935 -12.988 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.476 2.587 -13.201 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.604 5.461 -12.789 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.059 4.819 -11.989 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.778 5.588 -11.022 1.00 0.00 H new ATOM 507 N LEU A 32 -15.827 2.240 -12.176 1.00 0.00 N ATOM 508 CA LEU A 32 -16.595 1.427 -13.141 1.00 0.00 C ATOM 509 C LEU A 32 -15.688 0.738 -14.162 1.00 0.00 C ATOM 510 O LEU A 32 -15.671 -0.467 -14.286 1.00 0.00 O ATOM 511 CB LEU A 32 -17.662 2.339 -13.808 1.00 0.00 C ATOM 512 CG LEU A 32 -17.201 3.345 -14.899 1.00 0.00 C ATOM 513 CD1 LEU A 32 -15.990 4.219 -14.556 1.00 0.00 C ATOM 514 CD2 LEU A 32 -17.022 2.725 -16.294 1.00 0.00 C ATOM 515 OXT LEU A 32 -15.002 1.330 -14.710 1.00 0.00 O ATOM 0 H LEU A 32 -16.071 3.230 -12.182 1.00 0.00 H new ATOM 0 HA LEU A 32 -17.099 0.615 -12.617 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.419 1.693 -14.252 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -18.152 2.908 -13.018 1.00 0.00 H new ATOM 0 HG LEU A 32 -18.057 4.019 -14.925 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.767 4.877 -15.396 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -16.212 4.819 -13.674 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -15.128 3.583 -14.355 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -16.699 3.494 -16.995 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -16.270 1.937 -16.248 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -17.970 2.303 -16.629 1.00 0.00 H new TER 527 LEU A 32