USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 8 CYS SG : rot 176:sc= 0.887 USER MOD Set 1.2: A 11 CYS SG : rot -90:sc= -1.19 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.63! C(o=-6.9!,f=-9.5!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -0.937 K(o=-6.9,f=-16!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0298 USER MOD Single : A 6 TYR OH : rot 90:sc= 0.0419 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.725 0.018 -2.818 1.00 0.00 C HETATM 2 O ACE A 0 8.175 -0.463 -3.817 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.973 1.507 -2.706 1.00 0.00 C HETATM 0 H1 ACE A 0 8.454 1.897 -1.831 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.043 1.691 -2.606 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.601 2.006 -3.601 1.00 0.00 H new ATOM 7 N TRP A 1 9.146 -0.877 -1.717 1.00 0.00 N ATOM 8 CA TRP A 1 8.800 -2.275 -2.057 1.00 0.00 C ATOM 9 C TRP A 1 10.016 -3.218 -2.268 1.00 0.00 C ATOM 10 O TRP A 1 10.589 -3.269 -3.360 1.00 0.00 O ATOM 11 CB TRP A 1 7.826 -2.246 -3.247 1.00 0.00 C ATOM 12 CG TRP A 1 7.490 -3.593 -3.903 1.00 0.00 C ATOM 13 CD1 TRP A 1 7.524 -3.790 -5.219 1.00 0.00 C ATOM 14 CD2 TRP A 1 7.321 -4.839 -3.310 1.00 0.00 C ATOM 15 NE1 TRP A 1 7.411 -5.088 -5.486 1.00 0.00 N ATOM 16 CE2 TRP A 1 7.286 -5.761 -4.346 1.00 0.00 C ATOM 17 CE3 TRP A 1 7.178 -5.275 -1.996 1.00 0.00 C ATOM 18 CZ2 TRP A 1 7.125 -7.114 -4.081 1.00 0.00 C ATOM 19 CZ3 TRP A 1 7.008 -6.627 -1.732 1.00 0.00 C ATOM 20 CH2 TRP A 1 6.992 -7.550 -2.770 1.00 0.00 C ATOM 0 H TRP A 1 9.605 -0.662 -0.832 1.00 0.00 H new ATOM 0 HA TRP A 1 8.313 -2.728 -1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 1 6.894 -1.790 -2.912 1.00 0.00 H new ATOM 0 HB3 TRP A 1 8.244 -1.591 -4.012 1.00 0.00 H new ATOM 0 HD1 TRP A 1 7.628 -3.011 -5.960 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.419 -5.502 -6.418 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.199 -4.563 -1.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.103 -7.826 -4.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.887 -6.964 -0.713 1.00 0.00 H new ATOM 0 HH2 TRP A 1 6.877 -8.603 -2.558 1.00 0.00 H new ATOM 31 N PRO A 2 10.493 -3.845 -1.182 1.00 0.00 N ATOM 32 CA PRO A 2 11.557 -4.869 -1.239 1.00 0.00 C ATOM 33 C PRO A 2 11.009 -6.220 -1.744 1.00 0.00 C ATOM 34 O PRO A 2 9.843 -6.509 -1.489 1.00 0.00 O ATOM 35 CB PRO A 2 12.076 -4.949 0.201 1.00 0.00 C ATOM 36 CG PRO A 2 10.859 -4.599 1.054 1.00 0.00 C ATOM 37 CD PRO A 2 10.134 -3.541 0.221 1.00 0.00 C ATOM 0 HA PRO A 2 12.351 -4.616 -1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.453 -5.945 0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.895 -4.250 0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.229 -5.471 1.232 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.151 -4.211 2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.056 -3.591 0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.449 -2.535 0.500 1.00 0.00 H new ATOM 45 N PRO A 3 11.832 -7.088 -2.354 1.00 0.00 N ATOM 46 CA PRO A 3 11.387 -8.408 -2.860 1.00 0.00 C ATOM 47 C PRO A 3 10.702 -9.317 -1.822 1.00 0.00 C ATOM 48 O PRO A 3 9.917 -10.187 -2.189 1.00 0.00 O ATOM 49 CB PRO A 3 12.637 -9.051 -3.468 1.00 0.00 C ATOM 50 CG PRO A 3 13.793 -8.356 -2.748 1.00 0.00 C ATOM 51 CD PRO A 3 13.285 -6.925 -2.562 1.00 0.00 C ATOM 0 HA PRO A 3 10.592 -8.267 -3.592 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.653 -10.128 -3.303 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.684 -8.893 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.015 -8.831 -1.792 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.709 -8.384 -3.338 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.759 -6.441 -1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.497 -6.309 -3.436 1.00 0.00 H new ATOM 59 N ARG A 4 11.046 -9.133 -0.548 1.00 0.00 N ATOM 60 CA ARG A 4 10.339 -9.760 0.585 1.00 0.00 C ATOM 61 C ARG A 4 9.640 -8.684 1.427 1.00 0.00 C ATOM 62 O ARG A 4 10.264 -7.693 1.799 1.00 0.00 O ATOM 63 CB ARG A 4 11.307 -10.526 1.490 1.00 0.00 C ATOM 64 CG ARG A 4 11.735 -11.870 0.898 1.00 0.00 C ATOM 65 CD ARG A 4 12.574 -12.675 1.899 1.00 0.00 C ATOM 66 NE ARG A 4 11.808 -13.018 3.116 1.00 0.00 N ATOM 67 CZ ARG A 4 10.849 -13.941 3.244 1.00 0.00 C ATOM 68 NH1 ARG A 4 10.521 -14.772 2.264 1.00 0.00 N ATOM 69 NH2 ARG A 4 10.246 -14.104 4.410 1.00 0.00 N ATOM 0 H ARG A 4 11.827 -8.542 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 4 9.609 -10.456 0.171 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.192 -9.915 1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 4 10.836 -10.694 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 4 10.852 -12.443 0.615 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.311 -11.703 -0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.927 -13.590 1.423 1.00 0.00 H new ATOM 0 HD3 ARG A 4 13.457 -12.100 2.177 1.00 0.00 H new ATOM 0 HE ARG A 4 12.038 -12.488 3.957 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.007 -14.722 1.369 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.783 -15.461 2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 4 10.513 -13.527 5.207 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.514 -14.807 4.512 1.00 0.00 H new ATOM 83 N SER A 5 8.433 -9.042 1.867 1.00 0.00 N ATOM 84 CA SER A 5 7.507 -8.198 2.662 1.00 0.00 C ATOM 85 C SER A 5 7.071 -6.889 1.990 1.00 0.00 C ATOM 86 O SER A 5 7.859 -6.159 1.394 1.00 0.00 O ATOM 87 CB SER A 5 8.065 -7.866 4.052 1.00 0.00 C ATOM 88 OG SER A 5 8.175 -9.059 4.834 1.00 0.00 O ATOM 0 H SER A 5 8.047 -9.967 1.677 1.00 0.00 H new ATOM 0 HA SER A 5 6.622 -8.828 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.042 -7.393 3.957 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.412 -7.152 4.554 1.00 0.00 H new ATOM 0 HG SER A 5 8.534 -8.838 5.719 1.00 0.00 H new ATOM 94 N TYR A 6 5.795 -6.583 2.187 1.00 0.00 N ATOM 95 CA TYR A 6 5.189 -5.320 1.723 1.00 0.00 C ATOM 96 C TYR A 6 5.047 -4.314 2.868 1.00 0.00 C ATOM 97 O TYR A 6 4.851 -4.672 4.031 1.00 0.00 O ATOM 98 CB TYR A 6 3.814 -5.561 1.101 1.00 0.00 C ATOM 99 CG TYR A 6 3.891 -5.911 -0.385 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.011 -4.885 -1.314 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.723 -7.222 -0.811 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.955 -5.163 -2.672 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.656 -7.502 -2.171 1.00 0.00 C ATOM 104 CZ TYR A 6 3.771 -6.473 -3.097 1.00 0.00 C ATOM 105 OH TYR A 6 3.684 -6.747 -4.423 1.00 0.00 O ATOM 0 H TYR A 6 5.142 -7.198 2.673 1.00 0.00 H new ATOM 0 HA TYR A 6 5.859 -4.909 0.968 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.315 -6.370 1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.201 -4.669 1.229 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.148 -3.868 -0.978 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.645 -8.021 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.054 -4.366 -3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.515 -8.519 -2.507 1.00 0.00 H new ATOM 0 HH TYR A 6 4.578 -6.937 -4.777 1.00 0.00 H new ATOM 115 N THR A 7 5.213 -3.057 2.482 1.00 0.00 N ATOM 116 CA THR A 7 5.107 -1.894 3.387 1.00 0.00 C ATOM 117 C THR A 7 4.217 -0.820 2.744 1.00 0.00 C ATOM 118 O THR A 7 4.254 -0.636 1.527 1.00 0.00 O ATOM 119 CB THR A 7 6.526 -1.384 3.708 1.00 0.00 C ATOM 120 OG1 THR A 7 7.237 -2.445 4.351 1.00 0.00 O ATOM 121 CG2 THR A 7 6.566 -0.154 4.621 1.00 0.00 C ATOM 0 H THR A 7 5.429 -2.800 1.519 1.00 0.00 H new ATOM 0 HA THR A 7 4.635 -2.172 4.329 1.00 0.00 H new ATOM 0 HB THR A 7 6.974 -1.079 2.763 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.146 -2.147 4.565 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.602 0.137 4.795 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.033 0.669 4.146 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.092 -0.392 5.573 1.00 0.00 H new ATOM 129 N CYS A 8 3.458 -0.109 3.579 1.00 0.00 N ATOM 130 CA CYS A 8 2.635 0.989 3.099 1.00 0.00 C ATOM 131 C CYS A 8 3.509 2.241 3.009 1.00 0.00 C ATOM 132 O CYS A 8 4.281 2.530 3.923 1.00 0.00 O ATOM 133 CB CYS A 8 1.411 1.209 3.989 1.00 0.00 C ATOM 134 SG CYS A 8 0.475 2.674 3.416 1.00 0.00 S ATOM 0 H CYS A 8 3.400 -0.276 4.583 1.00 0.00 H new ATOM 0 HA CYS A 8 2.244 0.749 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.771 0.327 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.724 1.349 5.024 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.613 2.795 4.117 1.00 0.00 H new ATOM 139 N SER A 9 3.362 2.971 1.908 1.00 0.00 N ATOM 140 CA SER A 9 4.043 4.268 1.697 1.00 0.00 C ATOM 141 C SER A 9 3.354 5.488 2.343 1.00 0.00 C ATOM 142 O SER A 9 3.801 6.620 2.172 1.00 0.00 O ATOM 143 CB SER A 9 4.231 4.503 0.194 1.00 0.00 C ATOM 144 OG SER A 9 2.985 4.329 -0.491 1.00 0.00 O ATOM 0 H SER A 9 2.768 2.689 1.128 1.00 0.00 H new ATOM 0 HA SER A 9 5.001 4.185 2.210 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.613 5.509 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.972 3.808 -0.201 1.00 0.00 H new ATOM 0 HG SER A 9 3.115 4.483 -1.450 1.00 0.00 H new ATOM 150 N PHE A 10 2.316 5.227 3.142 1.00 0.00 N ATOM 151 CA PHE A 10 1.550 6.273 3.852 1.00 0.00 C ATOM 152 C PHE A 10 1.741 6.295 5.381 1.00 0.00 C ATOM 153 O PHE A 10 1.850 7.368 5.966 1.00 0.00 O ATOM 154 CB PHE A 10 0.057 6.102 3.551 1.00 0.00 C ATOM 155 CG PHE A 10 -0.583 7.369 2.989 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.819 8.462 3.816 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.086 7.360 1.694 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.570 9.534 3.353 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.841 8.430 1.232 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.085 9.518 2.062 1.00 0.00 C ATOM 0 H PHE A 10 1.976 4.282 3.320 1.00 0.00 H new ATOM 0 HA PHE A 10 1.941 7.220 3.481 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.074 5.288 2.839 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.462 5.813 4.465 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.418 8.477 4.819 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.889 6.519 1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.754 10.381 3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.239 8.417 0.228 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.674 10.350 1.704 1.00 0.00 H new ATOM 170 N CYS A 11 1.745 5.116 6.009 1.00 0.00 N ATOM 171 CA CYS A 11 1.842 4.985 7.453 1.00 0.00 C ATOM 172 C CYS A 11 3.043 4.093 7.775 1.00 0.00 C ATOM 173 O CYS A 11 3.318 3.812 8.939 1.00 0.00 O ATOM 174 CB CYS A 11 0.547 4.439 8.060 1.00 0.00 C ATOM 175 SG CYS A 11 0.303 2.699 7.551 1.00 0.00 S ATOM 0 H CYS A 11 1.680 4.223 5.520 1.00 0.00 H new ATOM 0 HA CYS A 11 1.990 5.968 7.901 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.589 4.506 9.147 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.300 5.044 7.735 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.379 2.662 6.445 1.00 0.00 H new ATOM 180 N LYS A 12 3.803 3.654 6.766 1.00 0.00 N ATOM 181 CA LYS A 12 4.936 2.704 6.873 1.00 0.00 C ATOM 182 C LYS A 12 4.702 1.358 7.599 1.00 0.00 C ATOM 183 O LYS A 12 5.629 0.727 8.106 1.00 0.00 O ATOM 184 CB LYS A 12 6.194 3.438 7.362 1.00 0.00 C ATOM 185 CG LYS A 12 7.371 3.191 6.412 1.00 0.00 C ATOM 186 CD LYS A 12 7.190 3.896 5.059 1.00 0.00 C ATOM 187 CE LYS A 12 8.138 3.361 3.979 1.00 0.00 C ATOM 188 NZ LYS A 12 9.559 3.552 4.309 1.00 0.00 N ATOM 0 H LYS A 12 3.645 3.960 5.806 1.00 0.00 H new ATOM 0 HA LYS A 12 5.074 2.349 5.852 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.994 4.507 7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.452 3.098 8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.291 3.540 6.880 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.483 2.119 6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.160 3.773 4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.358 4.965 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.946 2.298 3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.921 3.860 3.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.148 3.170 3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.755 4.567 4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.780 3.054 5.195 1.00 0.00 H new ATOM 202 N ARG A 13 3.472 0.854 7.505 1.00 0.00 N ATOM 203 CA ARG A 13 3.098 -0.494 7.991 1.00 0.00 C ATOM 204 C ARG A 13 3.815 -1.635 7.256 1.00 0.00 C ATOM 205 O ARG A 13 4.026 -1.557 6.050 1.00 0.00 O ATOM 206 CB ARG A 13 1.592 -0.711 7.839 1.00 0.00 C ATOM 207 CG ARG A 13 0.837 -0.456 9.141 1.00 0.00 C ATOM 208 CD ARG A 13 1.129 -1.534 10.190 1.00 0.00 C ATOM 209 NE ARG A 13 0.560 -1.129 11.487 1.00 0.00 N ATOM 210 CZ ARG A 13 0.990 -0.140 12.279 1.00 0.00 C ATOM 211 NH1 ARG A 13 2.072 0.581 12.005 1.00 0.00 N ATOM 212 NH2 ARG A 13 0.343 0.127 13.401 1.00 0.00 N ATOM 0 H ARG A 13 2.694 1.365 7.088 1.00 0.00 H new ATOM 0 HA ARG A 13 3.404 -0.523 9.037 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.208 -0.049 7.063 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.406 -1.732 7.507 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.115 0.521 9.537 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.234 -0.425 8.940 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.702 -2.486 9.876 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.205 -1.682 10.284 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.247 -1.659 11.816 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.612 0.390 11.161 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.362 1.326 12.638 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.479 -0.420 13.658 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.666 0.880 14.009 1.00 0.00 H new ATOM 226 N GLU A 14 4.011 -2.737 7.973 1.00 0.00 N ATOM 227 CA GLU A 14 4.685 -3.936 7.430 1.00 0.00 C ATOM 228 C GLU A 14 3.772 -5.173 7.430 1.00 0.00 C ATOM 229 O GLU A 14 3.067 -5.430 8.404 1.00 0.00 O ATOM 230 CB GLU A 14 6.013 -4.193 8.164 1.00 0.00 C ATOM 231 CG GLU A 14 5.936 -4.395 9.689 1.00 0.00 C ATOM 232 CD GLU A 14 5.363 -5.748 10.136 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.691 -6.767 9.483 1.00 0.00 O ATOM 234 OE2 GLU A 14 4.657 -5.741 11.166 1.00 0.00 O ATOM 0 H GLU A 14 3.713 -2.835 8.943 1.00 0.00 H new ATOM 0 HA GLU A 14 4.916 -3.737 6.384 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.477 -5.077 7.727 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.679 -3.353 7.966 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.937 -4.286 10.106 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.325 -3.600 10.115 1.00 0.00 H new ATOM 241 N PHE A 15 3.805 -5.885 6.308 1.00 0.00 N ATOM 242 CA PHE A 15 3.045 -7.137 6.091 1.00 0.00 C ATOM 243 C PHE A 15 3.552 -7.970 4.907 1.00 0.00 C ATOM 244 O PHE A 15 3.619 -7.517 3.767 1.00 0.00 O ATOM 245 CB PHE A 15 1.533 -6.892 5.930 1.00 0.00 C ATOM 246 CG PHE A 15 1.129 -5.554 5.290 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.671 -5.131 4.079 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.506 -4.625 6.112 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.673 -3.784 3.739 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.485 -3.282 5.763 1.00 0.00 C ATOM 251 CZ PHE A 15 1.092 -2.856 4.589 1.00 0.00 C ATOM 0 H PHE A 15 4.368 -5.613 5.502 1.00 0.00 H new ATOM 0 HA PHE A 15 3.217 -7.712 7.001 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.117 -7.700 5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.068 -6.956 6.914 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.093 -5.856 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.035 -4.949 7.028 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.127 -3.460 2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.005 -2.566 6.406 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.111 -1.805 4.339 1.00 0.00 H new ATOM 261 N ARG A 16 3.826 -9.240 5.190 1.00 0.00 N ATOM 262 CA ARG A 16 4.224 -10.197 4.140 1.00 0.00 C ATOM 263 C ARG A 16 3.015 -11.034 3.669 1.00 0.00 C ATOM 264 O ARG A 16 2.933 -12.246 3.871 1.00 0.00 O ATOM 265 CB ARG A 16 5.385 -11.055 4.663 1.00 0.00 C ATOM 266 CG ARG A 16 6.099 -11.775 3.517 1.00 0.00 C ATOM 267 CD ARG A 16 7.097 -12.805 4.047 1.00 0.00 C ATOM 268 NE ARG A 16 7.690 -13.585 2.942 1.00 0.00 N ATOM 269 CZ ARG A 16 7.067 -14.459 2.140 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.797 -14.809 2.303 1.00 0.00 N ATOM 271 NH2 ARG A 16 7.741 -15.031 1.155 1.00 0.00 N ATOM 0 H ARG A 16 3.783 -9.637 6.129 1.00 0.00 H new ATOM 0 HA ARG A 16 4.575 -9.663 3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.095 -10.424 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.007 -11.787 5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.365 -12.270 2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.620 -11.047 2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.886 -12.299 4.604 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.596 -13.477 4.743 1.00 0.00 H new ATOM 0 HE ARG A 16 8.685 -13.442 2.770 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.251 -14.408 3.066 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.367 -15.479 1.666 1.00 0.00 H new ATOM 0 HH21 ARG A 16 8.725 -14.805 1.012 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.276 -15.698 0.539 1.00 0.00 H new ATOM 285 N SER A 17 2.023 -10.318 3.132 1.00 0.00 N ATOM 286 CA SER A 17 0.826 -10.910 2.491 1.00 0.00 C ATOM 287 C SER A 17 -0.008 -9.875 1.728 1.00 0.00 C ATOM 288 O SER A 17 -0.259 -8.764 2.199 1.00 0.00 O ATOM 289 CB SER A 17 -0.103 -11.651 3.470 1.00 0.00 C ATOM 290 OG SER A 17 -0.774 -10.766 4.374 1.00 0.00 O ATOM 0 H SER A 17 2.020 -9.298 3.126 1.00 0.00 H new ATOM 0 HA SER A 17 1.241 -11.636 1.793 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.844 -12.216 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.480 -12.373 4.041 1.00 0.00 H new ATOM 0 HG SER A 17 -1.352 -11.285 4.972 1.00 0.00 H new ATOM 296 N ALA A 18 -0.466 -10.314 0.557 1.00 0.00 N ATOM 297 CA ALA A 18 -1.410 -9.555 -0.290 1.00 0.00 C ATOM 298 C ALA A 18 -2.747 -9.260 0.413 1.00 0.00 C ATOM 299 O ALA A 18 -3.253 -8.142 0.330 1.00 0.00 O ATOM 300 CB ALA A 18 -1.663 -10.329 -1.586 1.00 0.00 C ATOM 0 H ALA A 18 -0.195 -11.213 0.158 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.949 -8.590 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.359 -9.772 -2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.722 -10.463 -2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.089 -11.304 -1.350 1.00 0.00 H new ATOM 306 N GLN A 19 -3.194 -10.213 1.235 1.00 0.00 N ATOM 307 CA GLN A 19 -4.435 -10.114 2.032 1.00 0.00 C ATOM 308 C GLN A 19 -4.413 -8.902 2.979 1.00 0.00 C ATOM 309 O GLN A 19 -5.225 -7.990 2.817 1.00 0.00 O ATOM 310 CB GLN A 19 -4.655 -11.418 2.812 1.00 0.00 C ATOM 311 CG GLN A 19 -4.922 -12.602 1.871 1.00 0.00 C ATOM 312 CD GLN A 19 -4.942 -13.952 2.594 1.00 0.00 C ATOM 313 OE1 GLN A 19 -4.179 -14.229 3.509 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.751 -14.867 2.107 1.00 0.00 N ATOM 0 H GLN A 19 -2.699 -11.094 1.373 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.269 -9.963 1.346 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.778 -11.629 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.497 -11.297 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.878 -12.451 1.369 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.155 -12.623 1.096 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.386 -14.632 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.744 -15.811 2.492 1.00 0.00 H new ATOM 323 N ALA A 20 -3.353 -8.810 3.788 1.00 0.00 N ATOM 324 CA ALA A 20 -3.134 -7.651 4.675 1.00 0.00 C ATOM 325 C ALA A 20 -2.890 -6.345 3.899 1.00 0.00 C ATOM 326 O ALA A 20 -3.643 -5.395 4.088 1.00 0.00 O ATOM 327 CB ALA A 20 -1.984 -7.933 5.644 1.00 0.00 C ATOM 0 H ALA A 20 -2.628 -9.524 3.851 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.052 -7.505 5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.834 -7.069 6.292 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.226 -8.805 6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.072 -8.126 5.080 1.00 0.00 H new ATOM 333 N LEU A 21 -2.048 -6.408 2.864 1.00 0.00 N ATOM 334 CA LEU A 21 -1.699 -5.258 2.001 1.00 0.00 C ATOM 335 C LEU A 21 -2.946 -4.593 1.374 1.00 0.00 C ATOM 336 O LEU A 21 -3.226 -3.424 1.645 1.00 0.00 O ATOM 337 CB LEU A 21 -0.778 -5.752 0.875 1.00 0.00 C ATOM 338 CG LEU A 21 0.213 -4.772 0.222 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.502 -5.287 -1.187 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.194 -3.294 0.175 1.00 0.00 C ATOM 0 H LEU A 21 -1.577 -7.271 2.591 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.204 -4.511 2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.199 -6.587 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.414 -6.150 0.084 1.00 0.00 H new ATOM 0 HG LEU A 21 1.092 -4.760 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.203 -4.616 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.935 -6.285 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.426 -5.328 -1.757 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.592 -2.715 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.121 -3.190 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.343 -2.925 1.190 1.00 0.00 H new ATOM 352 N GLY A 22 -3.730 -5.388 0.627 1.00 0.00 N ATOM 353 CA GLY A 22 -4.925 -4.917 -0.109 1.00 0.00 C ATOM 354 C GLY A 22 -5.950 -4.237 0.810 1.00 0.00 C ATOM 355 O GLY A 22 -6.243 -3.050 0.655 1.00 0.00 O ATOM 0 H GLY A 22 -3.554 -6.386 0.513 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.617 -4.217 -0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.396 -5.763 -0.610 1.00 0.00 H new ATOM 359 N GLY A 23 -6.300 -4.965 1.879 1.00 0.00 N ATOM 360 CA GLY A 23 -7.191 -4.455 2.941 1.00 0.00 C ATOM 361 C GLY A 23 -6.645 -3.202 3.648 1.00 0.00 C ATOM 362 O GLY A 23 -7.409 -2.307 4.008 1.00 0.00 O ATOM 0 H GLY A 23 -5.978 -5.920 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.164 -4.224 2.508 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.349 -5.240 3.680 1.00 0.00 H new ATOM 366 N HIS A 24 -5.320 -3.076 3.696 1.00 0.00 N ATOM 367 CA HIS A 24 -4.671 -2.034 4.473 1.00 0.00 C ATOM 368 C HIS A 24 -4.816 -0.691 3.754 1.00 0.00 C ATOM 369 O HIS A 24 -4.909 0.355 4.396 1.00 0.00 O ATOM 370 CB HIS A 24 -3.212 -2.397 4.760 1.00 0.00 C ATOM 371 CG HIS A 24 -2.376 -1.240 5.254 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.546 -0.674 6.506 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.364 -0.552 4.652 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.670 0.310 6.641 1.00 0.00 C ATOM 375 NE2 HIS A 24 -0.939 0.387 5.491 1.00 0.00 N ATOM 0 H HIS A 24 -4.675 -3.691 3.200 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.160 -1.943 5.443 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.186 -3.194 5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.762 -2.795 3.851 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.229 -0.965 7.205 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.974 -0.738 3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.554 0.941 7.510 1.00 0.00 H new ATOM 383 N MET A 25 -4.632 -0.723 2.433 1.00 0.00 N ATOM 384 CA MET A 25 -4.837 0.458 1.576 1.00 0.00 C ATOM 385 C MET A 25 -6.285 0.975 1.623 1.00 0.00 C ATOM 386 O MET A 25 -6.501 2.185 1.655 1.00 0.00 O ATOM 387 CB MET A 25 -4.414 0.163 0.135 1.00 0.00 C ATOM 388 CG MET A 25 -3.488 1.271 -0.380 1.00 0.00 C ATOM 389 SD MET A 25 -4.252 2.936 -0.422 1.00 0.00 S ATOM 390 CE MET A 25 -2.807 3.944 -0.174 1.00 0.00 C ATOM 0 H MET A 25 -4.339 -1.558 1.925 1.00 0.00 H new ATOM 0 HA MET A 25 -4.203 1.251 1.973 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.904 -0.799 0.087 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.295 0.089 -0.503 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.600 1.308 0.251 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.155 1.012 -1.385 1.00 0.00 H new ATOM 0 HE1 MET A 25 -3.093 4.996 -0.172 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.347 3.692 0.781 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.095 3.763 -0.979 1.00 0.00 H new ATOM 400 N ASN A 26 -7.232 0.049 1.795 1.00 0.00 N ATOM 401 CA ASN A 26 -8.658 0.376 1.998 1.00 0.00 C ATOM 402 C ASN A 26 -8.868 1.327 3.194 1.00 0.00 C ATOM 403 O ASN A 26 -9.455 2.380 2.990 1.00 0.00 O ATOM 404 CB ASN A 26 -9.487 -0.904 2.163 1.00 0.00 C ATOM 405 CG ASN A 26 -10.984 -0.627 2.348 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.463 -0.301 3.424 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.741 -0.700 1.277 1.00 0.00 N ATOM 0 H ASN A 26 -7.038 -0.952 1.798 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.003 0.901 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.346 -1.538 1.287 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.117 -1.462 3.023 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.736 -0.484 1.340 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.334 -0.973 0.382 1.00 0.00 H new ATOM 414 N VAL A 27 -8.222 1.046 4.328 1.00 0.00 N ATOM 415 CA VAL A 27 -8.317 1.904 5.535 1.00 0.00 C ATOM 416 C VAL A 27 -7.756 3.339 5.365 1.00 0.00 C ATOM 417 O VAL A 27 -7.970 4.191 6.223 1.00 0.00 O ATOM 418 CB VAL A 27 -7.796 1.149 6.779 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.277 1.186 6.985 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.542 1.594 8.038 1.00 0.00 C ATOM 0 H VAL A 27 -7.622 0.229 4.446 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.377 2.100 5.699 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.013 0.099 6.580 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.018 0.627 7.884 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.782 0.737 6.124 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.950 2.220 7.094 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.158 1.049 8.900 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.394 2.663 8.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.606 1.387 7.923 1.00 0.00 H new ATOM 430 N HIS A 28 -6.865 3.519 4.387 1.00 0.00 N ATOM 431 CA HIS A 28 -6.378 4.832 3.995 1.00 0.00 C ATOM 432 C HIS A 28 -7.396 5.499 3.068 1.00 0.00 C ATOM 433 O HIS A 28 -7.915 6.569 3.381 1.00 0.00 O ATOM 434 CB HIS A 28 -4.985 4.730 3.371 1.00 0.00 C ATOM 435 CG HIS A 28 -3.938 4.157 4.296 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.421 4.861 5.371 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.317 2.941 4.298 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.530 4.094 5.983 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.468 2.906 5.316 1.00 0.00 N ATOM 0 H HIS A 28 -6.464 2.753 3.847 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.272 5.464 4.877 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.043 4.110 2.477 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.668 5.722 3.051 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.682 5.808 5.645 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.488 2.143 3.591 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.954 4.363 6.856 1.00 0.00 H new ATOM 447 N ARG A 29 -7.716 4.827 1.956 1.00 0.00 N ATOM 448 CA ARG A 29 -8.636 5.274 0.876 1.00 0.00 C ATOM 449 C ARG A 29 -8.475 6.727 0.370 1.00 0.00 C ATOM 450 O ARG A 29 -9.279 7.219 -0.422 1.00 0.00 O ATOM 451 CB ARG A 29 -10.101 4.940 1.231 1.00 0.00 C ATOM 452 CG ARG A 29 -10.708 5.768 2.376 1.00 0.00 C ATOM 453 CD ARG A 29 -12.041 5.220 2.898 1.00 0.00 C ATOM 454 NE ARG A 29 -11.845 3.956 3.636 1.00 0.00 N ATOM 455 CZ ARG A 29 -11.671 3.812 4.953 1.00 0.00 C ATOM 456 NH1 ARG A 29 -11.159 4.784 5.694 1.00 0.00 N ATOM 457 NH2 ARG A 29 -11.632 2.593 5.468 1.00 0.00 N ATOM 0 H ARG A 29 -7.324 3.905 1.764 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.324 4.692 0.009 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.714 5.079 0.340 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.161 3.885 1.497 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.995 5.809 3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.857 6.792 2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.510 5.957 3.551 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.722 5.055 2.063 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.842 3.101 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.888 5.667 5.261 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.036 4.649 6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.734 1.780 4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.500 2.467 6.472 1.00 0.00 H new ATOM 471 N ARG A 30 -7.286 7.284 0.596 1.00 0.00 N ATOM 472 CA ARG A 30 -7.007 8.710 0.354 1.00 0.00 C ATOM 473 C ARG A 30 -5.895 8.909 -0.685 1.00 0.00 C ATOM 474 O ARG A 30 -4.718 8.676 -0.410 1.00 0.00 O ATOM 475 CB ARG A 30 -6.623 9.363 1.690 1.00 0.00 C ATOM 476 CG ARG A 30 -6.918 10.865 1.708 1.00 0.00 C ATOM 477 CD ARG A 30 -8.425 11.112 1.823 1.00 0.00 C ATOM 478 NE ARG A 30 -8.712 12.554 1.776 1.00 0.00 N ATOM 479 CZ ARG A 30 -9.847 13.144 2.162 1.00 0.00 C ATOM 480 NH1 ARG A 30 -10.780 12.497 2.848 1.00 0.00 N ATOM 481 NH2 ARG A 30 -10.001 14.447 1.996 1.00 0.00 N ATOM 0 H ARG A 30 -6.484 6.764 0.952 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.902 9.181 -0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.169 8.878 2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.562 9.201 1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.401 11.333 2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.536 11.328 0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.946 10.604 1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.799 10.690 2.756 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.976 13.160 1.415 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.643 11.517 3.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.635 12.979 3.126 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.254 14.999 1.574 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.866 14.900 2.290 1.00 0.00 H new ATOM 495 N ASP A 31 -6.326 9.151 -1.922 1.00 0.00 N ATOM 496 CA ASP A 31 -5.406 9.481 -3.035 1.00 0.00 C ATOM 497 C ASP A 31 -6.034 10.392 -4.113 1.00 0.00 C ATOM 498 O ASP A 31 -5.799 10.206 -5.307 1.00 0.00 O ATOM 499 CB ASP A 31 -4.856 8.168 -3.624 1.00 0.00 C ATOM 500 CG ASP A 31 -3.667 8.362 -4.575 1.00 0.00 C ATOM 501 OD1 ASP A 31 -2.871 9.298 -4.334 1.00 0.00 O ATOM 502 OD2 ASP A 31 -3.563 7.543 -5.514 1.00 0.00 O ATOM 0 H ASP A 31 -7.310 9.127 -2.190 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.585 10.075 -2.633 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -4.552 7.514 -2.807 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.657 7.658 -4.159 1.00 0.00 H new ATOM 507 N ARG A 32 -6.771 11.409 -3.655 1.00 0.00 N ATOM 508 CA ARG A 32 -7.567 12.378 -4.455 1.00 0.00 C ATOM 509 C ARG A 32 -8.731 11.736 -5.239 1.00 0.00 C ATOM 510 O ARG A 32 -9.867 12.196 -5.152 1.00 0.00 O ATOM 511 CB ARG A 32 -6.674 13.208 -5.396 1.00 0.00 C ATOM 512 CG ARG A 32 -7.357 14.481 -5.906 1.00 0.00 C ATOM 513 CD ARG A 32 -6.500 15.163 -6.975 1.00 0.00 C ATOM 514 NE ARG A 32 -6.996 16.526 -7.239 1.00 0.00 N ATOM 515 CZ ARG A 32 -7.469 17.006 -8.393 1.00 0.00 C ATOM 516 NH1 ARG A 32 -7.852 16.218 -9.389 1.00 0.00 N ATOM 517 NH2 ARG A 32 -7.769 18.292 -8.486 1.00 0.00 N ATOM 0 H ARG A 32 -6.840 11.599 -2.655 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.022 13.044 -3.722 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.758 13.480 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.383 12.593 -6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.335 14.234 -6.319 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.526 15.167 -5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.462 15.204 -6.646 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.520 14.578 -7.894 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.976 17.175 -6.453 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -7.791 15.205 -9.290 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.208 16.625 -10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.638 18.906 -7.682 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.131 18.669 -9.362 1.00 0.00 H new ATOM 531 N ALA A 33 -8.419 10.673 -5.978 1.00 0.00 N ATOM 532 CA ALA A 33 -9.379 9.841 -6.729 1.00 0.00 C ATOM 533 C ALA A 33 -10.421 9.208 -5.793 1.00 0.00 C ATOM 534 O ALA A 33 -10.084 8.504 -4.840 1.00 0.00 O ATOM 535 CB ALA A 33 -8.614 8.755 -7.490 1.00 0.00 C ATOM 0 H ALA A 33 -7.457 10.349 -6.079 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.916 10.475 -7.435 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.318 8.137 -8.047 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.913 9.221 -8.183 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.065 8.133 -6.783 1.00 0.00 H new ATOM 541 N ARG A 34 -11.660 9.628 -6.024 1.00 0.00 N ATOM 542 CA ARG A 34 -12.850 9.229 -5.249 1.00 0.00 C ATOM 543 C ARG A 34 -14.085 9.437 -6.141 1.00 0.00 C ATOM 544 O ARG A 34 -14.105 10.352 -6.966 1.00 0.00 O ATOM 545 CB ARG A 34 -12.923 10.119 -4.003 1.00 0.00 C ATOM 546 CG ARG A 34 -13.701 9.463 -2.860 1.00 0.00 C ATOM 547 CD ARG A 34 -13.627 10.337 -1.610 1.00 0.00 C ATOM 548 NE ARG A 34 -14.293 9.655 -0.487 1.00 0.00 N ATOM 549 CZ ARG A 34 -15.321 10.117 0.229 1.00 0.00 C ATOM 550 NH1 ARG A 34 -15.776 11.356 0.099 1.00 0.00 N ATOM 551 NH2 ARG A 34 -15.833 9.370 1.195 1.00 0.00 N ATOM 0 H ARG A 34 -11.881 10.277 -6.779 1.00 0.00 H new ATOM 0 HA ARG A 34 -12.803 8.185 -4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -11.913 10.350 -3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -13.396 11.066 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.741 9.319 -3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -13.290 8.476 -2.649 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -12.586 10.541 -1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.104 11.299 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 34 -13.932 8.736 -0.230 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -15.338 11.993 -0.566 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -16.564 11.672 0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.442 8.448 1.388 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -16.618 9.717 1.746 1.00 0.00 H new ATOM 565 N LEU A 35 -15.105 8.604 -5.919 1.00 0.00 N ATOM 566 CA LEU A 35 -16.304 8.478 -6.786 1.00 0.00 C ATOM 567 C LEU A 35 -15.952 7.959 -8.198 1.00 0.00 C ATOM 568 O LEU A 35 -14.782 7.729 -8.503 1.00 0.00 O ATOM 569 CB LEU A 35 -17.133 9.777 -6.870 1.00 0.00 C ATOM 570 CG LEU A 35 -17.953 10.109 -5.615 1.00 0.00 C ATOM 571 CD1 LEU A 35 -17.110 10.756 -4.511 1.00 0.00 C ATOM 572 CD2 LEU A 35 -19.123 11.015 -5.997 1.00 0.00 C ATOM 0 H LEU A 35 -15.131 7.978 -5.114 1.00 0.00 H new ATOM 0 HA LEU A 35 -16.933 7.732 -6.300 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -16.458 10.608 -7.074 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.812 9.702 -7.719 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.328 9.170 -5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -17.742 10.969 -3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -16.311 10.075 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -16.677 11.685 -4.881 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -19.706 11.251 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -18.741 11.937 -6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -19.758 10.504 -6.721 1.00 0.00 H new ATOM 584 N ARG A 36 -16.988 7.753 -9.021 1.00 0.00 N ATOM 585 CA ARG A 36 -16.922 7.181 -10.390 1.00 0.00 C ATOM 586 C ARG A 36 -16.478 5.706 -10.401 1.00 0.00 C ATOM 587 O ARG A 36 -15.688 5.249 -9.578 1.00 0.00 O ATOM 588 CB ARG A 36 -16.006 8.032 -11.285 1.00 0.00 C ATOM 589 CG ARG A 36 -16.666 8.533 -12.573 1.00 0.00 C ATOM 590 CD ARG A 36 -16.619 7.499 -13.703 1.00 0.00 C ATOM 591 NE ARG A 36 -17.039 8.103 -14.984 1.00 0.00 N ATOM 592 CZ ARG A 36 -16.385 9.024 -15.705 1.00 0.00 C ATOM 593 NH1 ARG A 36 -15.180 9.472 -15.375 1.00 0.00 N ATOM 594 NH2 ARG A 36 -16.915 9.479 -16.828 1.00 0.00 N ATOM 0 H ARG A 36 -17.942 7.988 -8.747 1.00 0.00 H new ATOM 0 HA ARG A 36 -17.935 7.204 -10.791 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -15.656 8.891 -10.713 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.126 7.444 -11.547 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -17.704 8.793 -12.367 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -16.168 9.446 -12.900 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.608 7.102 -13.797 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -17.270 6.659 -13.461 1.00 0.00 H new ATOM 0 HE ARG A 36 -17.930 7.782 -15.364 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.713 9.114 -14.542 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.721 10.174 -15.955 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -17.820 9.129 -17.144 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.419 10.180 -17.379 1.00 0.00 H new ATOM 608 N LEU A 37 -17.094 4.937 -11.298 1.00 0.00 N ATOM 609 CA LEU A 37 -16.810 3.490 -11.447 1.00 0.00 C ATOM 610 C LEU A 37 -15.419 3.157 -12.021 1.00 0.00 C ATOM 611 O LEU A 37 -14.993 3.891 -12.941 1.00 0.00 O ATOM 612 CB LEU A 37 -17.898 2.791 -12.278 1.00 0.00 C ATOM 613 CG LEU A 37 -19.156 2.427 -11.474 1.00 0.00 C ATOM 614 CD1 LEU A 37 -20.063 3.632 -11.206 1.00 0.00 C ATOM 615 CD2 LEU A 37 -19.925 1.322 -12.200 1.00 0.00 C ATOM 0 H LEU A 37 -17.802 5.287 -11.944 1.00 0.00 H new ATOM 0 HA LEU A 37 -16.814 3.106 -10.427 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -18.183 3.440 -13.106 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -17.482 1.883 -12.714 1.00 0.00 H new ATOM 0 HG LEU A 37 -18.828 2.070 -10.498 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -20.934 3.312 -10.635 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -19.513 4.382 -10.638 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -20.388 4.061 -12.154 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -20.817 1.064 -11.629 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -20.216 1.672 -13.190 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -19.290 0.441 -12.298 1.00 0.00 H new HETATM 627 N NH2 A 38 -14.710 2.146 -11.565 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN