USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=5 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 Set 1.1: A 5 GLN : amide:sc= 1.31 K(o=1.7,f=-4.7!) USER MOD Set 1.2: A 6 LYS NZ :NH3+ -154:sc= 0.404 (180deg=-0.0067) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.6 K(o=-0.6,f=-4.2!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 178:sc= -0.825 (180deg=-0.828) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.746 -4.490 -2.378 1.00 0.00 N1+ ATOM 2 CA GLY A 1 3.313 -4.616 -2.683 1.00 0.00 C ATOM 3 C GLY A 1 2.503 -3.611 -1.892 1.00 0.00 C ATOM 4 O GLY A 1 2.668 -3.553 -0.677 1.00 0.00 O ATOM 0 H1 GLY A 1 5.282 -5.189 -2.932 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.070 -3.533 -2.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.901 -4.659 -1.364 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.149 -4.463 -3.750 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.975 -5.626 -2.450 1.00 0.00 H new ATOM 10 N PRO A 2 1.594 -2.844 -2.521 1.00 0.00 N ATOM 11 CA PRO A 2 0.881 -1.753 -1.847 1.00 0.00 C ATOM 12 C PRO A 2 -0.277 -2.212 -0.940 1.00 0.00 C ATOM 13 O PRO A 2 -0.619 -1.520 0.024 1.00 0.00 O ATOM 14 CB PRO A 2 0.411 -0.853 -2.990 1.00 0.00 C ATOM 15 CG PRO A 2 0.222 -1.810 -4.167 1.00 0.00 C ATOM 16 CD PRO A 2 1.348 -2.820 -3.957 1.00 0.00 C ATOM 0 HA PRO A 2 1.534 -1.237 -1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.519 -0.342 -2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.147 -0.082 -3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.758 -2.286 -4.149 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.310 -1.297 -5.125 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.062 -3.807 -4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.244 -2.526 -4.503 1.00 0.00 H new ATOM 24 N TYR A 3 -0.881 -3.372 -1.234 1.00 0.00 N ATOM 25 CA TYR A 3 -1.788 -4.097 -0.333 1.00 0.00 C ATOM 26 C TYR A 3 -2.966 -3.343 0.310 1.00 0.00 C ATOM 27 O TYR A 3 -3.168 -3.398 1.523 1.00 0.00 O ATOM 28 CB TYR A 3 -1.022 -5.062 0.585 1.00 0.00 C ATOM 29 CG TYR A 3 -0.550 -6.311 -0.133 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.816 -6.500 -0.420 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.487 -7.298 -0.491 1.00 0.00 C ATOM 32 CE1 TYR A 3 1.246 -7.696 -1.027 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.063 -8.486 -1.114 1.00 0.00 C ATOM 34 CZ TYR A 3 0.307 -8.699 -1.365 1.00 0.00 C ATOM 35 OH TYR A 3 0.720 -9.903 -1.842 1.00 0.00 O ATOM 0 H TYR A 3 -0.749 -3.844 -2.128 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.384 -4.701 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.161 -4.545 1.009 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.663 -5.349 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.532 -5.730 -0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.536 -7.143 -0.287 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.295 -7.848 -1.235 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.787 -9.234 -1.400 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.060 -10.469 -2.020 1.00 0.00 H new ATOM 45 N CYS A 4 -3.690 -2.559 -0.492 1.00 0.00 N ATOM 46 CA CYS A 4 -4.655 -1.571 0.006 1.00 0.00 C ATOM 47 C CYS A 4 -6.015 -1.520 -0.721 1.00 0.00 C ATOM 48 O CYS A 4 -6.943 -0.856 -0.262 1.00 0.00 O ATOM 49 CB CYS A 4 -3.948 -0.210 0.032 1.00 0.00 C ATOM 50 SG CYS A 4 -2.971 0.288 -1.415 1.00 0.00 S ATOM 0 H CYS A 4 -3.625 -2.590 -1.509 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.954 -1.883 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.707 0.554 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.287 -0.197 0.899 1.00 0.00 H new ATOM 55 N GLN A 5 -6.136 -2.228 -1.847 1.00 0.00 N ATOM 56 CA GLN A 5 -7.352 -2.336 -2.664 1.00 0.00 C ATOM 57 C GLN A 5 -7.971 -3.732 -2.532 1.00 0.00 C ATOM 58 O GLN A 5 -9.163 -3.895 -2.266 1.00 0.00 O ATOM 59 CB GLN A 5 -6.959 -1.994 -4.113 1.00 0.00 C ATOM 60 CG GLN A 5 -8.025 -2.305 -5.176 1.00 0.00 C ATOM 61 CD GLN A 5 -7.579 -3.369 -6.174 1.00 0.00 C ATOM 62 OE1 GLN A 5 -7.959 -4.535 -6.068 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.560 -3.109 -6.960 1.00 0.00 N ATOM 0 H GLN A 5 -5.359 -2.764 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.120 -1.640 -2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.717 -0.932 -4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.050 -2.541 -4.364 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.937 -2.639 -4.681 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.271 -1.390 -5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.227 -2.150 -7.064 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.101 -3.866 -7.467 1.00 0.00 H new ATOM 72 N LYS A 6 -7.116 -4.754 -2.648 1.00 0.00 N ATOM 73 CA LYS A 6 -7.455 -6.163 -2.425 1.00 0.00 C ATOM 74 C LYS A 6 -7.353 -6.579 -0.950 1.00 0.00 C ATOM 75 O LYS A 6 -7.656 -7.723 -0.642 1.00 0.00 O ATOM 76 CB LYS A 6 -6.591 -7.041 -3.349 1.00 0.00 C ATOM 77 CG LYS A 6 -7.437 -8.164 -3.976 1.00 0.00 C ATOM 78 CD LYS A 6 -6.678 -8.986 -5.030 1.00 0.00 C ATOM 79 CE LYS A 6 -6.046 -8.153 -6.156 1.00 0.00 C ATOM 80 NZ LYS A 6 -7.031 -7.294 -6.854 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.139 -4.619 -2.908 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.505 -6.310 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.151 -6.428 -4.135 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.766 -7.473 -2.782 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.784 -8.831 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.323 -7.727 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.893 -9.555 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.364 -9.709 -5.472 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.255 -7.528 -5.740 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.577 -8.822 -6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.703 -7.106 -7.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.951 -7.778 -6.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.132 -6.394 -6.342 1.00 0.00 H new ATOM 94 N TRP A 7 -6.998 -5.662 -0.049 1.00 0.00 N ATOM 95 CA TRP A 7 -6.767 -5.901 1.378 1.00 0.00 C ATOM 96 C TRP A 7 -7.065 -4.605 2.149 1.00 0.00 C ATOM 97 O TRP A 7 -6.900 -3.511 1.605 1.00 0.00 O ATOM 98 CB TRP A 7 -5.313 -6.356 1.550 1.00 0.00 C ATOM 99 CG TRP A 7 -4.912 -6.830 2.912 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.424 -6.058 3.910 1.00 0.00 C ATOM 101 CD2 TRP A 7 -5.141 -8.144 3.509 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.226 -6.832 5.038 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.635 -8.133 4.842 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.670 -9.364 3.032 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.632 -9.278 5.652 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -5.641 -10.527 3.826 1.00 0.00 C ATOM 107 CH2 TRP A 7 -5.127 -10.487 5.135 1.00 0.00 C ATOM 0 H TRP A 7 -6.857 -4.685 -0.306 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.421 -6.679 1.773 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.122 -7.161 0.840 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.662 -5.526 1.273 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.220 -5.000 3.837 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.826 -6.483 5.909 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.103 -9.406 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.253 -9.231 6.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.017 -11.457 3.427 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.113 -11.382 5.740 1.00 0.00 H new ATOM 118 N MET A 8 -7.603 -4.708 3.367 1.00 0.00 N ATOM 119 CA MET A 8 -8.308 -3.595 4.022 1.00 0.00 C ATOM 120 C MET A 8 -7.367 -2.610 4.740 1.00 0.00 C ATOM 121 O MET A 8 -7.022 -2.788 5.911 1.00 0.00 O ATOM 122 CB MET A 8 -9.406 -4.142 4.947 1.00 0.00 C ATOM 123 CG MET A 8 -10.451 -4.940 4.159 1.00 0.00 C ATOM 124 SD MET A 8 -11.731 -5.706 5.182 1.00 0.00 S ATOM 125 CE MET A 8 -11.914 -7.238 4.232 1.00 0.00 C ATOM 0 H MET A 8 -7.564 -5.559 3.927 1.00 0.00 H new ATOM 0 HA MET A 8 -8.780 -3.001 3.239 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.958 -4.779 5.710 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.892 -3.316 5.467 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.928 -4.277 3.437 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.943 -5.719 3.590 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.670 -7.868 4.700 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.220 -7.000 3.213 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.962 -7.769 4.211 1.00 0.00 H new ATOM 135 N GLN A 9 -6.989 -1.528 4.051 1.00 0.00 N ATOM 136 CA GLN A 9 -5.982 -0.556 4.513 1.00 0.00 C ATOM 137 C GLN A 9 -6.372 0.385 5.674 1.00 0.00 C ATOM 138 O GLN A 9 -5.526 1.166 6.092 1.00 0.00 O ATOM 139 CB GLN A 9 -5.476 0.280 3.320 1.00 0.00 C ATOM 140 CG GLN A 9 -6.544 1.173 2.651 1.00 0.00 C ATOM 141 CD GLN A 9 -6.000 2.168 1.619 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.701 2.594 0.713 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.779 2.646 1.733 1.00 0.00 N ATOM 0 H GLN A 9 -7.380 -1.295 3.138 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.203 -1.186 4.943 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.656 0.913 3.660 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.067 -0.396 2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.279 0.532 2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.070 1.728 3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.168 2.312 2.478 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.444 3.351 1.076 1.00 0.00 H new ATOM 152 N THR A 10 -7.610 0.398 6.178 1.00 0.00 N ATOM 153 CA THR A 10 -8.105 1.449 7.098 1.00 0.00 C ATOM 154 C THR A 10 -7.943 2.866 6.512 1.00 0.00 C ATOM 155 O THR A 10 -7.000 3.599 6.822 1.00 0.00 O ATOM 156 CB THR A 10 -7.479 1.346 8.499 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.484 0.020 8.988 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.275 2.170 9.505 1.00 0.00 C ATOM 0 H THR A 10 -8.305 -0.317 5.964 1.00 0.00 H new ATOM 0 HA THR A 10 -9.174 1.269 7.212 1.00 0.00 H new ATOM 0 HB THR A 10 -6.456 1.709 8.395 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.076 -0.002 9.879 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.816 2.084 10.490 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.279 3.215 9.197 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.299 1.800 9.549 1.00 0.00 H new ATOM 166 N CYS A 11 -8.857 3.246 5.617 1.00 0.00 N ATOM 167 CA CYS A 11 -8.789 4.497 4.855 1.00 0.00 C ATOM 168 C CYS A 11 -9.294 5.727 5.645 1.00 0.00 C ATOM 169 O CYS A 11 -10.316 6.332 5.312 1.00 0.00 O ATOM 170 CB CYS A 11 -9.437 4.293 3.475 1.00 0.00 C ATOM 171 SG CYS A 11 -8.796 5.422 2.210 1.00 0.00 S ATOM 0 H CYS A 11 -9.680 2.684 5.397 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.743 4.748 4.679 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.272 3.265 3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.515 4.431 3.563 1.00 0.00 H new ATOM 176 N ASP A 12 -8.556 6.117 6.688 1.00 0.00 N ATOM 177 CA ASP A 12 -8.617 7.464 7.268 1.00 0.00 C ATOM 178 C ASP A 12 -8.360 8.558 6.217 1.00 0.00 C ATOM 179 O ASP A 12 -7.549 8.346 5.318 1.00 0.00 O ATOM 180 CB ASP A 12 -7.597 7.632 8.412 1.00 0.00 C ATOM 181 CG ASP A 12 -7.863 6.816 9.680 1.00 0.00 C ATOM 182 OD1 ASP A 12 -7.715 7.386 10.784 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.250 5.632 9.623 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.893 5.502 7.159 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.628 7.578 7.659 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.610 7.365 8.033 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.559 8.687 8.685 1.00 0.00 H new ATOM 188 N SER A 13 -8.919 9.766 6.373 1.00 0.00 N ATOM 189 CA SER A 13 -8.707 10.878 5.416 1.00 0.00 C ATOM 190 C SER A 13 -7.262 11.406 5.297 1.00 0.00 C ATOM 191 O SER A 13 -6.991 12.274 4.466 1.00 0.00 O ATOM 192 CB SER A 13 -9.636 12.047 5.741 1.00 0.00 C ATOM 193 OG SER A 13 -9.235 12.720 6.923 1.00 0.00 O ATOM 0 H SER A 13 -9.527 10.006 7.156 1.00 0.00 H new ATOM 0 HA SER A 13 -8.937 10.435 4.447 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.644 12.749 4.907 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.656 11.680 5.859 1.00 0.00 H new ATOM 0 HG SER A 13 -9.849 13.463 7.101 1.00 0.00 H new ATOM 199 N GLU A 14 -6.333 10.898 6.110 1.00 0.00 N ATOM 200 CA GLU A 14 -4.891 11.128 5.986 1.00 0.00 C ATOM 201 C GLU A 14 -4.152 10.070 5.138 1.00 0.00 C ATOM 202 O GLU A 14 -2.960 10.242 4.872 1.00 0.00 O ATOM 203 CB GLU A 14 -4.270 11.242 7.390 1.00 0.00 C ATOM 204 CG GLU A 14 -4.481 10.023 8.311 1.00 0.00 C ATOM 205 CD GLU A 14 -3.616 10.085 9.582 1.00 0.00 C ATOM 206 OE1 GLU A 14 -2.583 10.796 9.596 1.00 0.00 O ATOM 207 OE2 GLU A 14 -3.937 9.399 10.584 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.571 10.296 6.898 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.767 12.064 5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.199 11.412 7.282 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.685 12.122 7.881 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.532 9.964 8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.247 9.112 7.761 1.00 0.00 H new ATOM 214 N ARG A 15 -4.798 8.955 4.761 1.00 0.00 N ATOM 215 CA ARG A 15 -4.148 7.823 4.080 1.00 0.00 C ATOM 216 C ARG A 15 -4.276 7.894 2.553 1.00 0.00 C ATOM 217 O ARG A 15 -5.355 8.145 2.012 1.00 0.00 O ATOM 218 CB ARG A 15 -4.672 6.488 4.655 1.00 0.00 C ATOM 219 CG ARG A 15 -3.780 5.310 4.218 1.00 0.00 C ATOM 220 CD ARG A 15 -4.204 4.040 4.982 1.00 0.00 C ATOM 221 NE ARG A 15 -3.054 3.119 4.850 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.510 2.463 5.862 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.150 2.229 6.963 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.297 2.005 5.795 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.795 8.812 4.922 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.078 7.884 4.279 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.700 6.543 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.695 6.319 4.318 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.870 5.149 3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.733 5.537 4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.417 4.260 6.028 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.109 3.606 4.557 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.656 2.981 3.921 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.110 2.554 7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.694 1.719 7.720 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.744 2.148 4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.897 1.502 6.587 1.00 0.00 H new ATOM 238 N LYS A 16 -3.201 7.489 1.866 1.00 0.00 N ATOM 239 CA LYS A 16 -3.155 7.120 0.439 1.00 0.00 C ATOM 240 C LYS A 16 -4.270 6.135 0.029 1.00 0.00 C ATOM 241 O LYS A 16 -4.133 4.925 0.205 1.00 0.00 O ATOM 242 CB LYS A 16 -1.754 6.548 0.121 1.00 0.00 C ATOM 243 CG LYS A 16 -1.278 5.431 1.083 1.00 0.00 C ATOM 244 CD LYS A 16 -0.448 4.345 0.392 1.00 0.00 C ATOM 245 CE LYS A 16 0.981 4.803 0.089 1.00 0.00 C ATOM 246 NZ LYS A 16 1.729 3.730 -0.601 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.288 7.404 2.312 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.336 8.019 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.759 6.155 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.030 7.362 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.685 5.878 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.148 4.970 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.415 3.459 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.938 4.054 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.959 5.698 -0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.488 5.071 1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.697 4.054 -0.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.765 2.886 0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.252 3.494 -1.494 1.00 0.00 H new ATOM 260 N CYS A 17 -5.370 6.624 -0.545 1.00 0.00 N ATOM 261 CA CYS A 17 -6.432 5.742 -1.037 1.00 0.00 C ATOM 262 C CYS A 17 -5.909 4.920 -2.222 1.00 0.00 C ATOM 263 O CYS A 17 -5.463 5.486 -3.222 1.00 0.00 O ATOM 264 CB CYS A 17 -7.670 6.556 -1.407 1.00 0.00 C ATOM 265 SG CYS A 17 -9.020 5.615 -2.178 1.00 0.00 S ATOM 0 H CYS A 17 -5.549 7.619 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.727 5.048 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.052 7.034 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.370 7.353 -2.088 1.00 0.00 H new ATOM 270 N CYS A 18 -5.937 3.591 -2.096 1.00 0.00 N ATOM 271 CA CYS A 18 -5.072 2.689 -2.867 1.00 0.00 C ATOM 272 C CYS A 18 -5.049 2.921 -4.387 1.00 0.00 C ATOM 273 O CYS A 18 -3.978 3.102 -4.965 1.00 0.00 O ATOM 274 CB CYS A 18 -5.517 1.257 -2.599 1.00 0.00 C ATOM 275 SG CYS A 18 -4.233 0.041 -2.980 1.00 0.00 S ATOM 0 H CYS A 18 -6.563 3.106 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.056 2.894 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.803 1.160 -1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.404 1.040 -3.193 1.00 0.00 H new ATOM 280 N GLU A 19 -6.234 3.029 -4.996 1.00 0.00 N ATOM 281 CA GLU A 19 -6.448 3.346 -6.418 1.00 0.00 C ATOM 282 C GLU A 19 -7.201 4.686 -6.587 1.00 0.00 C ATOM 283 O GLU A 19 -7.835 4.933 -7.614 1.00 0.00 O ATOM 284 CB GLU A 19 -7.210 2.199 -7.113 1.00 0.00 C ATOM 285 CG GLU A 19 -6.733 0.765 -6.847 1.00 0.00 C ATOM 286 CD GLU A 19 -5.378 0.393 -7.456 1.00 0.00 C ATOM 287 OE1 GLU A 19 -4.975 -0.779 -7.272 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.752 1.234 -8.147 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.110 2.893 -4.492 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.472 3.454 -6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.257 2.265 -6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.170 2.372 -8.188 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.680 0.613 -5.769 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.485 0.075 -7.230 1.00 0.00 H new ATOM 295 N GLY A 20 -7.244 5.516 -5.539 1.00 0.00 N ATOM 296 CA GLY A 20 -7.916 6.816 -5.532 1.00 0.00 C ATOM 297 C GLY A 20 -9.449 6.788 -5.489 1.00 0.00 C ATOM 298 O GLY A 20 -10.069 7.819 -5.752 1.00 0.00 O ATOM 0 H GLY A 20 -6.799 5.294 -4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.560 7.381 -4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.609 7.365 -6.422 1.00 0.00 H new ATOM 302 N MET A 21 -10.073 5.636 -5.208 1.00 0.00 N ATOM 303 CA MET A 21 -11.524 5.439 -5.322 1.00 0.00 C ATOM 304 C MET A 21 -12.210 4.939 -4.039 1.00 0.00 C ATOM 305 O MET A 21 -11.955 3.827 -3.583 1.00 0.00 O ATOM 306 CB MET A 21 -11.846 4.565 -6.550 1.00 0.00 C ATOM 307 CG MET A 21 -11.158 3.195 -6.575 1.00 0.00 C ATOM 308 SD MET A 21 -11.342 2.306 -8.146 1.00 0.00 S ATOM 309 CE MET A 21 -10.168 3.183 -9.206 1.00 0.00 C ATOM 0 H MET A 21 -9.577 4.803 -4.891 1.00 0.00 H new ATOM 0 HA MET A 21 -11.958 6.427 -5.472 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.924 4.413 -6.595 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.563 5.112 -7.449 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.096 3.329 -6.367 1.00 0.00 H new ATOM 0 HG3 MET A 21 -11.565 2.581 -5.772 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.151 2.719 -10.192 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.472 4.226 -9.301 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.172 3.134 -8.765 1.00 0.00 H new ATOM 319 N VAL A 22 -13.150 5.749 -3.530 1.00 0.00 N ATOM 320 CA VAL A 22 -14.119 5.436 -2.457 1.00 0.00 C ATOM 321 C VAL A 22 -13.481 4.916 -1.166 1.00 0.00 C ATOM 322 O VAL A 22 -13.740 3.814 -0.694 1.00 0.00 O ATOM 323 CB VAL A 22 -15.337 4.645 -2.976 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.492 4.589 -1.966 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.902 5.360 -4.216 1.00 0.00 C ATOM 0 H VAL A 22 -13.265 6.702 -3.875 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.538 6.388 -2.132 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.983 3.634 -3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.319 4.019 -2.390 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -16.151 4.107 -1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.827 5.601 -1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.764 4.809 -4.592 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.207 6.371 -3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.136 5.407 -4.990 1.00 0.00 H new ATOM 335 N CYS A 23 -12.713 5.819 -0.556 1.00 0.00 N ATOM 336 CA CYS A 23 -12.041 5.691 0.735 1.00 0.00 C ATOM 337 C CYS A 23 -13.056 5.594 1.886 1.00 0.00 C ATOM 338 O CYS A 23 -13.451 6.613 2.464 1.00 0.00 O ATOM 339 CB CYS A 23 -11.106 6.906 0.845 1.00 0.00 C ATOM 340 SG CYS A 23 -10.014 7.050 2.282 1.00 0.00 S ATOM 0 H CYS A 23 -12.532 6.727 -0.985 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.463 4.770 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.479 6.920 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.726 7.802 0.813 1.00 0.00 H new ATOM 345 N ARG A 24 -13.544 4.377 2.157 1.00 0.00 N ATOM 346 CA ARG A 24 -14.459 4.025 3.261 1.00 0.00 C ATOM 347 C ARG A 24 -13.995 2.740 3.941 1.00 0.00 C ATOM 348 O ARG A 24 -14.337 1.638 3.512 1.00 0.00 O ATOM 349 CB ARG A 24 -15.929 3.941 2.801 1.00 0.00 C ATOM 350 CG ARG A 24 -16.646 5.302 2.787 1.00 0.00 C ATOM 351 CD ARG A 24 -16.504 5.927 1.390 1.00 0.00 C ATOM 352 NE ARG A 24 -17.088 7.269 1.490 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.474 8.413 1.247 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.182 8.542 1.167 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.172 9.492 1.079 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.302 3.567 1.586 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.423 4.830 3.995 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.964 3.510 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.469 3.261 3.460 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.699 5.175 3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.216 5.962 3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.458 5.978 1.089 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.023 5.330 0.640 1.00 0.00 H new ATOM 0 HE ARG A 24 -18.066 7.324 1.776 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.579 7.729 1.295 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.772 9.456 0.976 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.190 9.455 1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.704 10.378 0.891 1.00 0.00 H new ATOM 369 N LEU A 25 -13.105 2.898 4.922 1.00 0.00 N ATOM 370 CA LEU A 25 -12.270 1.867 5.564 1.00 0.00 C ATOM 371 C LEU A 25 -11.288 1.134 4.621 1.00 0.00 C ATOM 372 O LEU A 25 -10.255 0.655 5.076 1.00 0.00 O ATOM 373 CB LEU A 25 -13.129 0.904 6.412 1.00 0.00 C ATOM 374 CG LEU A 25 -14.160 1.582 7.341 1.00 0.00 C ATOM 375 CD1 LEU A 25 -14.909 0.523 8.143 1.00 0.00 C ATOM 376 CD2 LEU A 25 -13.522 2.540 8.349 1.00 0.00 C ATOM 0 H LEU A 25 -12.932 3.820 5.323 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.607 2.408 6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.659 0.229 5.740 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.464 0.291 7.021 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.824 2.149 6.689 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.635 1.007 8.796 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.428 -0.151 7.461 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.201 -0.045 8.746 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.299 2.984 8.972 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.821 1.992 8.979 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.990 3.328 7.816 1.00 0.00 H new ATOM 388 N TRP A 26 -11.497 1.188 3.310 1.00 0.00 N ATOM 389 CA TRP A 26 -10.627 0.686 2.244 1.00 0.00 C ATOM 390 C TRP A 26 -10.897 1.422 0.918 1.00 0.00 C ATOM 391 O TRP A 26 -11.741 2.315 0.897 1.00 0.00 O ATOM 392 CB TRP A 26 -10.799 -0.841 2.134 1.00 0.00 C ATOM 393 CG TRP A 26 -12.175 -1.392 2.399 1.00 0.00 C ATOM 394 CD1 TRP A 26 -12.586 -1.956 3.561 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.395 -1.222 1.608 1.00 0.00 C ATOM 396 NE1 TRP A 26 -13.920 -2.291 3.473 1.00 0.00 N ATOM 397 CE2 TRP A 26 -14.460 -1.902 2.268 1.00 0.00 C ATOM 398 CE3 TRP A 26 -13.722 -0.553 0.409 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -15.733 -2.042 1.700 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.004 -0.656 -0.161 1.00 0.00 C ATOM 401 CH2 TRP A 26 -15.995 -1.434 0.460 1.00 0.00 C ATOM 0 H TRP A 26 -12.343 1.616 2.933 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.584 0.888 2.486 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.499 -1.145 1.131 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.105 -1.312 2.830 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -11.961 -2.119 4.427 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.442 -2.767 4.209 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.972 0.051 -0.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -16.501 -2.608 2.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.227 -0.135 -1.080 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -16.956 -1.565 -0.014 1.00 0.00 H new ATOM 412 N CYS A 27 -10.261 1.008 -0.187 1.00 0.00 N ATOM 413 CA CYS A 27 -10.504 1.527 -1.545 1.00 0.00 C ATOM 414 C CYS A 27 -10.641 0.369 -2.560 1.00 0.00 C ATOM 415 O CYS A 27 -9.734 0.112 -3.351 1.00 0.00 O ATOM 416 CB CYS A 27 -9.414 2.551 -1.918 1.00 0.00 C ATOM 417 SG CYS A 27 -9.450 4.067 -0.922 1.00 0.00 S ATOM 0 H CYS A 27 -9.544 0.283 -0.163 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.456 2.058 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.437 2.081 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.525 2.817 -2.969 1.00 0.00 H new ATOM 422 N LYS A 28 -11.734 -0.410 -2.453 1.00 0.00 N ATOM 423 CA LYS A 28 -11.938 -1.726 -3.104 1.00 0.00 C ATOM 424 C LYS A 28 -11.962 -1.684 -4.635 1.00 0.00 C ATOM 425 O LYS A 28 -11.281 -2.486 -5.272 1.00 0.00 O ATOM 426 CB LYS A 28 -13.211 -2.374 -2.514 1.00 0.00 C ATOM 427 CG LYS A 28 -13.709 -3.670 -3.188 1.00 0.00 C ATOM 428 CD LYS A 28 -14.953 -3.462 -4.072 1.00 0.00 C ATOM 429 CE LYS A 28 -15.430 -4.794 -4.663 1.00 0.00 C ATOM 430 NZ LYS A 28 -16.648 -4.622 -5.491 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.536 -0.131 -1.887 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.066 -2.342 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.026 -2.588 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.016 -1.640 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.906 -4.086 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.939 -4.406 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.753 -3.013 -3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.720 -2.765 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.636 -5.228 -5.270 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.635 -5.498 -3.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.941 -5.544 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -17.414 -4.231 -4.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.445 -3.970 -6.276 1.00 0.00 H new ATOM 444 N LYS A 29 -12.862 -0.873 -5.195 1.00 0.00 N ATOM 445 CA LYS A 29 -13.010 -0.484 -6.611 1.00 0.00 C ATOM 446 C LYS A 29 -14.317 0.300 -6.753 1.00 0.00 C ATOM 447 O LYS A 29 -15.322 -0.128 -6.192 1.00 0.00 O ATOM 448 CB LYS A 29 -13.059 -1.687 -7.584 1.00 0.00 C ATOM 449 CG LYS A 29 -11.755 -1.833 -8.392 1.00 0.00 C ATOM 450 CD LYS A 29 -11.860 -2.938 -9.452 1.00 0.00 C ATOM 451 CE LYS A 29 -12.617 -2.461 -10.697 1.00 0.00 C ATOM 452 NZ LYS A 29 -12.938 -3.595 -11.590 1.00 0.00 N1+ ATOM 0 H LYS A 29 -13.576 -0.427 -4.619 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.133 0.106 -6.877 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.240 -2.602 -7.020 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -13.898 -1.564 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.520 -0.886 -8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.931 -2.057 -7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.860 -3.264 -9.737 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.368 -3.803 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.536 -1.958 -10.397 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.014 -1.729 -11.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.450 -3.245 -12.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.058 -4.058 -11.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.532 -4.280 -11.081 1.00 0.00 H new ATOM 466 N LYS A 30 -14.316 1.411 -7.498 1.00 0.00 N ATOM 467 CA LYS A 30 -15.526 2.185 -7.858 1.00 0.00 C ATOM 468 C LYS A 30 -15.285 3.127 -9.059 1.00 0.00 C ATOM 469 O LYS A 30 -15.801 4.247 -9.101 1.00 0.00 O ATOM 470 CB LYS A 30 -16.079 2.912 -6.609 1.00 0.00 C ATOM 471 CG LYS A 30 -17.620 2.904 -6.492 1.00 0.00 C ATOM 472 CD LYS A 30 -18.323 3.850 -7.478 1.00 0.00 C ATOM 473 CE LYS A 30 -19.719 4.315 -7.050 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.644 3.209 -6.716 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.459 1.812 -7.879 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.294 1.491 -8.199 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.657 2.448 -5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.734 3.946 -6.624 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.982 1.889 -6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.899 3.181 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.694 4.728 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.404 3.349 -8.443 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.623 4.970 -6.184 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.155 4.910 -7.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.566 3.600 -6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.766 2.595 -7.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.251 2.653 -5.930 1.00 0.00 H new ATOM 488 N LEU A 31 -14.450 2.721 -10.018 1.00 0.00 N ATOM 489 CA LEU A 31 -14.211 3.483 -11.247 1.00 0.00 C ATOM 490 C LEU A 31 -13.985 2.558 -12.448 1.00 0.00 C ATOM 491 O LEU A 31 -13.147 1.657 -12.419 1.00 0.00 O ATOM 492 CB LEU A 31 -13.075 4.498 -11.041 1.00 0.00 C ATOM 493 CG LEU A 31 -12.740 5.354 -12.277 1.00 0.00 C ATOM 494 CD1 LEU A 31 -13.940 6.131 -12.821 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.689 6.394 -11.902 1.00 0.00 C ATOM 0 H LEU A 31 -13.919 1.852 -9.964 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.108 4.057 -11.481 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.345 5.162 -10.219 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.178 3.960 -10.735 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.395 4.656 -13.040 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.633 6.712 -13.691 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -14.725 5.432 -13.110 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -14.318 6.803 -12.050 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.450 7.001 -12.775 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.077 7.034 -11.110 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.788 5.891 -11.553 1.00 0.00 H new ATOM 507 N LEU A 32 -14.787 2.775 -13.481 1.00 0.00 N ATOM 508 CA LEU A 32 -14.909 1.899 -14.641 1.00 0.00 C ATOM 509 C LEU A 32 -14.701 2.716 -15.911 1.00 0.00 C ATOM 510 O LEU A 32 -14.226 2.226 -16.913 1.00 0.00 O ATOM 511 CB LEU A 32 -16.367 1.376 -14.643 1.00 0.00 C ATOM 512 CG LEU A 32 -16.616 0.454 -13.428 1.00 0.00 C ATOM 513 CD1 LEU A 32 -18.084 0.016 -13.446 1.00 0.00 C ATOM 514 CD2 LEU A 32 -15.727 -0.798 -13.442 1.00 0.00 C ATOM 515 OXT LEU A 32 -15.015 3.729 -15.911 1.00 0.00 O ATOM 0 H LEU A 32 -15.392 3.594 -13.538 1.00 0.00 H new ATOM 0 HA LEU A 32 -14.179 1.090 -14.601 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -17.061 2.216 -14.617 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.562 0.831 -15.566 1.00 0.00 H new ATOM 0 HG LEU A 32 -16.373 1.017 -12.527 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -18.280 -0.636 -12.595 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -18.727 0.894 -13.385 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -18.292 -0.522 -14.371 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.945 -1.409 -12.566 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.926 -1.375 -14.345 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -14.679 -0.500 -13.425 1.00 0.00 H new TER 527 LEU A 32