USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 12 CYS SG : rot 80:sc= 0.944 USER MOD Set 1.2: A 14 THR OG1 : rot 92:sc= 0.49 USER MOD Set 1.3: A 17 CYS SG : rot -151:sc= 0.62 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.204 K(o=2.8,f=-4.2!) USER MOD Set 1.5: A 34 HIS : no HD1:sc= 0.557 K(o=2.8,f=-3.3!) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.25 (180deg=1.21) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.115 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.792 K(o=0.79,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -3.991 -6.133 -6.758 1.00 0.00 N ATOM 88 CA LEU A 9 -3.626 -5.177 -5.707 1.00 0.00 C ATOM 89 C LEU A 9 -2.865 -3.951 -6.241 1.00 0.00 C ATOM 90 O LEU A 9 -2.141 -4.022 -7.238 1.00 0.00 O ATOM 91 CB LEU A 9 -2.796 -5.870 -4.606 1.00 0.00 C ATOM 92 CG LEU A 9 -3.343 -7.199 -4.054 1.00 0.00 C ATOM 93 CD1 LEU A 9 -2.546 -7.615 -2.819 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.818 -7.138 -3.658 1.00 0.00 C ATOM 0 HA LEU A 9 -4.564 -4.813 -5.288 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.796 -6.052 -4.999 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.690 -5.175 -3.773 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.242 -7.920 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.938 -8.556 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.497 -7.742 -3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.633 -6.844 -2.053 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.133 -8.110 -3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.956 -6.384 -2.883 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.418 -6.877 -4.530 1.00 0.00 H new ATOM 106 N LEU A 10 -2.996 -2.835 -5.524 1.00 0.00 N ATOM 107 CA LEU A 10 -2.169 -1.637 -5.673 1.00 0.00 C ATOM 108 C LEU A 10 -0.846 -1.872 -4.919 1.00 0.00 C ATOM 109 O LEU A 10 -0.828 -2.625 -3.940 1.00 0.00 O ATOM 110 CB LEU A 10 -2.905 -0.411 -5.097 1.00 0.00 C ATOM 111 CG LEU A 10 -4.355 -0.193 -5.567 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.947 1.014 -4.840 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.442 0.056 -7.072 1.00 0.00 C ATOM 0 H LEU A 10 -3.706 -2.737 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.968 -1.445 -6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.908 -0.495 -4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.329 0.480 -5.346 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.912 -1.102 -5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.974 1.171 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.936 0.833 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.354 1.901 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.484 0.204 -7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.866 0.945 -7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.038 -0.804 -7.607 1.00 0.00 H new ATOM 125 N LYS A 11 0.254 -1.228 -5.334 1.00 0.00 N ATOM 126 CA LYS A 11 1.585 -1.396 -4.718 1.00 0.00 C ATOM 127 C LYS A 11 2.226 -0.079 -4.278 1.00 0.00 C ATOM 128 O LYS A 11 2.003 0.971 -4.886 1.00 0.00 O ATOM 129 CB LYS A 11 2.529 -2.168 -5.655 1.00 0.00 C ATOM 130 CG LYS A 11 2.050 -3.607 -5.917 1.00 0.00 C ATOM 131 CD LYS A 11 3.154 -4.522 -6.472 1.00 0.00 C ATOM 132 CE LYS A 11 4.231 -4.824 -5.416 1.00 0.00 C ATOM 133 NZ LYS A 11 5.261 -5.761 -5.931 1.00 0.00 N ATOM 0 H LYS A 11 0.249 -0.570 -6.113 1.00 0.00 H new ATOM 0 HA LYS A 11 1.424 -1.977 -3.810 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.609 -1.637 -6.603 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.528 -2.194 -5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.669 -4.031 -4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.218 -3.584 -6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.712 -5.456 -6.818 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.617 -4.049 -7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.708 -3.894 -5.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.762 -5.251 -4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.030 -5.848 -5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.832 -6.695 -6.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.644 -5.398 -6.827 1.00 0.00 H new ATOM 147 N CYS A 12 3.062 -0.167 -3.243 1.00 0.00 N ATOM 148 CA CYS A 12 3.895 0.929 -2.748 1.00 0.00 C ATOM 149 C CYS A 12 4.940 1.368 -3.806 1.00 0.00 C ATOM 150 O CYS A 12 5.635 0.511 -4.370 1.00 0.00 O ATOM 151 CB CYS A 12 4.536 0.451 -1.445 1.00 0.00 C ATOM 152 SG CYS A 12 5.449 1.792 -0.600 1.00 0.00 S ATOM 0 H CYS A 12 3.182 -1.029 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 12 3.296 1.819 -2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.763 0.064 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.216 -0.374 -1.657 1.00 0.00 H new ATOM 0 HG CYS A 12 4.611 2.547 0.046 1.00 0.00 H new ATOM 157 N PRO A 13 5.074 2.679 -4.099 1.00 0.00 N ATOM 158 CA PRO A 13 6.024 3.209 -5.080 1.00 0.00 C ATOM 159 C PRO A 13 7.448 3.392 -4.517 1.00 0.00 C ATOM 160 O PRO A 13 8.364 3.735 -5.270 1.00 0.00 O ATOM 161 CB PRO A 13 5.415 4.551 -5.501 1.00 0.00 C ATOM 162 CG PRO A 13 4.767 5.048 -4.211 1.00 0.00 C ATOM 163 CD PRO A 13 4.246 3.758 -3.578 1.00 0.00 C ATOM 0 HA PRO A 13 6.158 2.517 -5.912 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.174 5.243 -5.865 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.684 4.430 -6.300 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.485 5.554 -3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.962 5.756 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.310 3.806 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.197 3.598 -3.829 1.00 0.00 H new ATOM 171 N THR A 14 7.648 3.210 -3.207 1.00 0.00 N ATOM 172 CA THR A 14 8.912 3.532 -2.516 1.00 0.00 C ATOM 173 C THR A 14 10.013 2.510 -2.833 1.00 0.00 C ATOM 174 O THR A 14 9.759 1.304 -2.893 1.00 0.00 O ATOM 175 CB THR A 14 8.712 3.645 -0.992 1.00 0.00 C ATOM 176 OG1 THR A 14 7.568 4.421 -0.684 1.00 0.00 O ATOM 177 CG2 THR A 14 9.893 4.336 -0.307 1.00 0.00 C ATOM 0 H THR A 14 6.933 2.831 -2.586 1.00 0.00 H new ATOM 0 HA THR A 14 9.234 4.503 -2.892 1.00 0.00 H new ATOM 0 HB THR A 14 8.608 2.621 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.789 3.833 -0.593 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.709 4.394 0.766 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.804 3.765 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.009 5.342 -0.710 1.00 0.00 H new ATOM 185 N ASP A 15 11.255 2.967 -3.013 1.00 0.00 N ATOM 186 CA ASP A 15 12.410 2.091 -3.247 1.00 0.00 C ATOM 187 C ASP A 15 12.718 1.190 -2.031 1.00 0.00 C ATOM 188 O ASP A 15 12.608 1.611 -0.876 1.00 0.00 O ATOM 189 CB ASP A 15 13.632 2.906 -3.694 1.00 0.00 C ATOM 190 CG ASP A 15 14.201 3.820 -2.594 1.00 0.00 C ATOM 191 OD1 ASP A 15 13.626 4.910 -2.354 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.248 3.471 -1.996 1.00 0.00 O ATOM 0 H ASP A 15 11.491 3.959 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 15 12.151 1.415 -4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 15 14.413 2.222 -4.026 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.356 3.516 -4.554 1.00 0.00 H new ATOM 197 N GLY A 16 13.072 -0.074 -2.293 1.00 0.00 N ATOM 198 CA GLY A 16 13.295 -1.107 -1.271 1.00 0.00 C ATOM 199 C GLY A 16 12.022 -1.671 -0.604 1.00 0.00 C ATOM 200 O GLY A 16 12.120 -2.629 0.168 1.00 0.00 O ATOM 0 H GLY A 16 13.215 -0.416 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.841 -1.933 -1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.937 -0.692 -0.494 1.00 0.00 H new ATOM 204 N CYS A 17 10.842 -1.116 -0.907 1.00 0.00 N ATOM 205 CA CYS A 17 9.533 -1.566 -0.429 1.00 0.00 C ATOM 206 C CYS A 17 8.854 -2.507 -1.449 1.00 0.00 C ATOM 207 O CYS A 17 9.107 -2.438 -2.657 1.00 0.00 O ATOM 208 CB CYS A 17 8.704 -0.318 -0.098 1.00 0.00 C ATOM 209 SG CYS A 17 7.349 -0.725 1.048 1.00 0.00 S ATOM 0 H CYS A 17 10.773 -0.304 -1.520 1.00 0.00 H new ATOM 0 HA CYS A 17 9.634 -2.166 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.346 0.443 0.347 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.295 0.106 -1.015 1.00 0.00 H new ATOM 0 HG CYS A 17 6.355 0.089 0.851 1.00 0.00 H new ATOM 214 N ASP A 18 7.989 -3.396 -0.956 1.00 0.00 N ATOM 215 CA ASP A 18 7.242 -4.386 -1.755 1.00 0.00 C ATOM 216 C ASP A 18 5.792 -4.590 -1.254 1.00 0.00 C ATOM 217 O ASP A 18 5.127 -5.572 -1.590 1.00 0.00 O ATOM 218 CB ASP A 18 8.047 -5.698 -1.810 1.00 0.00 C ATOM 219 CG ASP A 18 7.530 -6.690 -2.869 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.207 -6.264 -4.006 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.490 -7.914 -2.585 1.00 0.00 O ATOM 0 H ASP A 18 7.778 -3.453 0.040 1.00 0.00 H new ATOM 0 HA ASP A 18 7.129 -4.004 -2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.091 -5.466 -2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.017 -6.175 -0.831 1.00 0.00 H new ATOM 226 N TYR A 19 5.292 -3.662 -0.431 1.00 0.00 N ATOM 227 CA TYR A 19 3.937 -3.688 0.128 1.00 0.00 C ATOM 228 C TYR A 19 2.847 -3.591 -0.954 1.00 0.00 C ATOM 229 O TYR A 19 2.994 -2.869 -1.947 1.00 0.00 O ATOM 230 CB TYR A 19 3.810 -2.550 1.146 1.00 0.00 C ATOM 231 CG TYR A 19 2.411 -2.325 1.698 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.992 -3.018 2.849 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.539 -1.408 1.073 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.714 -2.779 3.391 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.266 -1.159 1.619 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.149 -1.840 2.785 1.00 0.00 C ATOM 237 OH TYR A 19 -1.363 -1.585 3.342 1.00 0.00 O ATOM 0 H TYR A 19 5.832 -2.852 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 19 3.782 -4.649 0.618 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.483 -2.753 1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.151 -1.626 0.678 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.651 -3.734 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.849 -0.896 0.174 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.394 -3.315 4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.394 -0.447 1.146 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.835 -0.915 2.805 1.00 0.00 H new ATOM 247 N SER A 20 1.733 -4.288 -0.728 1.00 0.00 N ATOM 248 CA SER A 20 0.557 -4.306 -1.604 1.00 0.00 C ATOM 249 C SER A 20 -0.768 -4.384 -0.833 1.00 0.00 C ATOM 250 O SER A 20 -0.841 -4.942 0.267 1.00 0.00 O ATOM 251 CB SER A 20 0.674 -5.452 -2.619 1.00 0.00 C ATOM 252 OG SER A 20 0.756 -6.712 -1.972 1.00 0.00 O ATOM 0 H SER A 20 1.619 -4.876 0.098 1.00 0.00 H new ATOM 0 HA SER A 20 0.539 -3.355 -2.136 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.189 -5.439 -3.285 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.558 -5.302 -3.239 1.00 0.00 H new ATOM 0 HG SER A 20 0.828 -7.421 -2.645 1.00 0.00 H new ATOM 258 N THR A 21 -1.826 -3.798 -1.401 1.00 0.00 N ATOM 259 CA THR A 21 -3.173 -3.700 -0.800 1.00 0.00 C ATOM 260 C THR A 21 -4.248 -3.447 -1.872 1.00 0.00 C ATOM 261 O THR A 21 -3.954 -2.788 -2.870 1.00 0.00 O ATOM 262 CB THR A 21 -3.202 -2.574 0.253 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.483 -2.443 0.825 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.834 -1.196 -0.293 1.00 0.00 C ATOM 0 H THR A 21 -1.774 -3.362 -2.322 1.00 0.00 H new ATOM 0 HA THR A 21 -3.396 -4.652 -0.317 1.00 0.00 H new ATOM 0 HB THR A 21 -2.454 -2.879 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.398 -2.120 1.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.879 -0.462 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.824 -1.225 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.536 -0.917 -1.079 1.00 0.00 H new ATOM 272 N PRO A 22 -5.497 -3.932 -1.723 1.00 0.00 N ATOM 273 CA PRO A 22 -6.565 -3.655 -2.688 1.00 0.00 C ATOM 274 C PRO A 22 -7.186 -2.249 -2.542 1.00 0.00 C ATOM 275 O PRO A 22 -8.017 -1.870 -3.368 1.00 0.00 O ATOM 276 CB PRO A 22 -7.593 -4.767 -2.455 1.00 0.00 C ATOM 277 CG PRO A 22 -7.466 -5.045 -0.959 1.00 0.00 C ATOM 278 CD PRO A 22 -5.973 -4.852 -0.693 1.00 0.00 C ATOM 0 HA PRO A 22 -6.177 -3.650 -3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.600 -4.448 -2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.371 -5.653 -3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.072 -4.358 -0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.793 -6.054 -0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.804 -4.444 0.303 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.442 -5.802 -0.743 1.00 0.00 H new ATOM 286 N ASP A 23 -6.822 -1.475 -1.509 1.00 0.00 N ATOM 287 CA ASP A 23 -7.466 -0.200 -1.158 1.00 0.00 C ATOM 288 C ASP A 23 -6.533 1.023 -1.298 1.00 0.00 C ATOM 289 O ASP A 23 -5.421 1.042 -0.764 1.00 0.00 O ATOM 290 CB ASP A 23 -7.996 -0.295 0.277 1.00 0.00 C ATOM 291 CG ASP A 23 -8.940 0.865 0.597 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.422 1.947 0.947 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.176 0.700 0.473 1.00 0.00 O ATOM 0 H ASP A 23 -6.057 -1.722 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.279 -0.040 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.520 -1.241 0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.160 -0.291 0.977 1.00 0.00 H new ATOM 298 N LYS A 24 -7.006 2.086 -1.964 1.00 0.00 N ATOM 299 CA LYS A 24 -6.225 3.318 -2.195 1.00 0.00 C ATOM 300 C LYS A 24 -5.962 4.155 -0.939 1.00 0.00 C ATOM 301 O LYS A 24 -4.981 4.898 -0.903 1.00 0.00 O ATOM 302 CB LYS A 24 -6.867 4.157 -3.315 1.00 0.00 C ATOM 303 CG LYS A 24 -8.264 4.712 -2.980 1.00 0.00 C ATOM 304 CD LYS A 24 -8.761 5.615 -4.120 1.00 0.00 C ATOM 305 CE LYS A 24 -10.157 6.201 -3.868 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.235 5.182 -3.979 1.00 0.00 N ATOM 0 H LYS A 24 -7.945 2.119 -2.361 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.236 2.989 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.206 4.991 -3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.940 3.544 -4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.963 3.890 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.226 5.277 -2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.053 6.431 -4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.777 5.042 -5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.185 6.647 -2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.345 7.002 -4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.156 5.630 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.229 4.773 -4.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.075 4.429 -3.280 1.00 0.00 H new ATOM 320 N TYR A 25 -6.791 4.052 0.099 1.00 0.00 N ATOM 321 CA TYR A 25 -6.591 4.748 1.377 1.00 0.00 C ATOM 322 C TYR A 25 -5.694 3.937 2.319 1.00 0.00 C ATOM 323 O TYR A 25 -4.843 4.524 2.992 1.00 0.00 O ATOM 324 CB TYR A 25 -7.941 5.090 2.019 1.00 0.00 C ATOM 325 CG TYR A 25 -8.862 5.911 1.132 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.613 7.283 0.940 1.00 0.00 C ATOM 327 CD2 TYR A 25 -9.965 5.302 0.501 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.474 8.053 0.132 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.833 6.069 -0.298 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.593 7.448 -0.482 1.00 0.00 C ATOM 331 OH TYR A 25 -11.431 8.178 -1.267 1.00 0.00 O ATOM 0 H TYR A 25 -7.633 3.476 0.079 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.072 5.686 1.181 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.447 4.163 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.762 5.638 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.760 7.747 1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.144 4.245 0.631 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.278 9.105 -0.017 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.684 5.602 -0.771 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.146 7.601 -1.608 1.00 0.00 H new ATOM 341 N LYS A 26 -5.784 2.595 2.305 1.00 0.00 N ATOM 342 CA LYS A 26 -4.813 1.723 2.999 1.00 0.00 C ATOM 343 C LYS A 26 -3.399 1.902 2.434 1.00 0.00 C ATOM 344 O LYS A 26 -2.431 1.901 3.193 1.00 0.00 O ATOM 345 CB LYS A 26 -5.224 0.243 2.923 1.00 0.00 C ATOM 346 CG LYS A 26 -6.580 -0.057 3.585 1.00 0.00 C ATOM 347 CD LYS A 26 -6.878 -1.563 3.590 1.00 0.00 C ATOM 348 CE LYS A 26 -8.256 -1.821 4.214 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.570 -3.274 4.269 1.00 0.00 N ATOM 0 H LYS A 26 -6.522 2.087 1.819 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.811 2.025 4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.265 -0.060 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.454 -0.364 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.579 0.319 4.608 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.371 0.471 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.852 -1.951 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.109 -2.093 4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.284 -1.404 5.221 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.021 -1.305 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.508 -3.410 4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.568 -3.666 3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.854 -3.762 4.843 1.00 0.00 H new ATOM 363 N LEU A 27 -3.272 2.126 1.121 1.00 0.00 N ATOM 364 CA LEU A 27 -1.996 2.456 0.480 1.00 0.00 C ATOM 365 C LEU A 27 -1.464 3.822 0.933 1.00 0.00 C ATOM 366 O LEU A 27 -0.317 3.907 1.353 1.00 0.00 O ATOM 367 CB LEU A 27 -2.151 2.387 -1.046 1.00 0.00 C ATOM 368 CG LEU A 27 -0.856 2.689 -1.827 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.276 1.721 -1.482 1.00 0.00 C ATOM 370 CD2 LEU A 27 -1.129 2.578 -3.324 1.00 0.00 C ATOM 0 H LEU A 27 -4.057 2.083 0.471 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.254 1.720 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.503 1.393 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.921 3.094 -1.354 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.545 3.696 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.164 1.979 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.503 1.790 -0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.030 0.703 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.214 2.791 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.468 1.569 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.900 3.295 -3.607 1.00 0.00 H new ATOM 382 N GLN A 28 -2.290 4.874 0.919 1.00 0.00 N ATOM 383 CA GLN A 28 -1.910 6.212 1.403 1.00 0.00 C ATOM 384 C GLN A 28 -1.440 6.203 2.863 1.00 0.00 C ATOM 385 O GLN A 28 -0.434 6.823 3.203 1.00 0.00 O ATOM 386 CB GLN A 28 -3.108 7.158 1.246 1.00 0.00 C ATOM 387 CG GLN A 28 -3.198 7.630 -0.204 1.00 0.00 C ATOM 388 CD GLN A 28 -4.476 8.419 -0.475 1.00 0.00 C ATOM 389 OE1 GLN A 28 -4.544 9.633 -0.329 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.538 7.750 -0.867 1.00 0.00 N ATOM 0 H GLN A 28 -3.247 4.824 0.570 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.067 6.555 0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.028 6.647 1.531 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.999 8.014 1.912 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.333 8.251 -0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.158 6.767 -0.868 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.487 6.739 -0.990 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.413 8.242 -1.048 1.00 0.00 H new ATOM 399 N ALA A 29 -2.131 5.439 3.704 1.00 0.00 N ATOM 400 CA ALA A 29 -1.744 5.185 5.094 1.00 0.00 C ATOM 401 C ALA A 29 -0.413 4.405 5.228 1.00 0.00 C ATOM 402 O ALA A 29 0.320 4.615 6.197 1.00 0.00 O ATOM 403 CB ALA A 29 -2.899 4.456 5.791 1.00 0.00 C ATOM 0 H ALA A 29 -2.995 4.968 3.435 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.556 6.143 5.579 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.630 4.257 6.829 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.793 5.078 5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.095 3.513 5.280 1.00 0.00 H new ATOM 409 N HIS A 30 -0.048 3.565 4.251 1.00 0.00 N ATOM 410 CA HIS A 30 1.277 2.936 4.173 1.00 0.00 C ATOM 411 C HIS A 30 2.355 3.881 3.617 1.00 0.00 C ATOM 412 O HIS A 30 3.496 3.807 4.062 1.00 0.00 O ATOM 413 CB HIS A 30 1.181 1.639 3.361 1.00 0.00 C ATOM 414 CG HIS A 30 2.527 0.997 3.157 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.184 0.165 4.029 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.375 1.243 2.115 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.403 -0.090 3.531 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.589 0.567 2.362 1.00 0.00 N ATOM 0 H HIS A 30 -0.669 3.301 3.486 1.00 0.00 H new ATOM 0 HA HIS A 30 1.596 2.698 5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.520 0.939 3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.731 1.851 2.391 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.809 -0.197 4.906 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.154 1.851 1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.136 -0.731 3.998 1.00 0.00 H new ATOM 426 N LEU A 31 2.045 4.829 2.724 1.00 0.00 N ATOM 427 CA LEU A 31 3.040 5.833 2.291 1.00 0.00 C ATOM 428 C LEU A 31 3.618 6.627 3.483 1.00 0.00 C ATOM 429 O LEU A 31 4.777 7.046 3.446 1.00 0.00 O ATOM 430 CB LEU A 31 2.450 6.809 1.256 1.00 0.00 C ATOM 431 CG LEU A 31 1.853 6.200 -0.025 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.426 7.317 -0.979 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.819 5.279 -0.765 1.00 0.00 C ATOM 0 H LEU A 31 1.128 4.927 2.289 1.00 0.00 H new ATOM 0 HA LEU A 31 3.852 5.275 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.671 7.392 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.235 7.507 0.964 1.00 0.00 H new ATOM 0 HG LEU A 31 1.000 5.600 0.292 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.004 6.881 -1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.677 7.943 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.293 7.925 -1.239 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.334 4.885 -1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.708 5.840 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.106 4.454 -0.113 1.00 0.00 H new ATOM 445 N LYS A 32 2.845 6.768 4.574 1.00 0.00 N ATOM 446 CA LYS A 32 3.276 7.404 5.832 1.00 0.00 C ATOM 447 C LYS A 32 4.429 6.666 6.524 1.00 0.00 C ATOM 448 O LYS A 32 5.247 7.321 7.167 1.00 0.00 O ATOM 449 CB LYS A 32 2.098 7.543 6.818 1.00 0.00 C ATOM 450 CG LYS A 32 0.782 8.099 6.252 1.00 0.00 C ATOM 451 CD LYS A 32 0.929 9.428 5.494 1.00 0.00 C ATOM 452 CE LYS A 32 -0.414 9.937 4.948 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.318 10.432 6.022 1.00 0.00 N ATOM 0 H LYS A 32 1.881 6.435 4.607 1.00 0.00 H new ATOM 0 HA LYS A 32 3.641 8.391 5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.896 6.561 7.246 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.415 8.189 7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.347 7.358 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.078 8.238 7.072 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.356 10.178 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.629 9.298 4.669 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.231 10.740 4.234 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.909 9.133 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.209 10.763 5.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.517 9.661 6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.860 11.218 6.526 1.00 0.00 H new ATOM 467 N VAL A 33 4.554 5.338 6.382 1.00 0.00 N ATOM 468 CA VAL A 33 5.584 4.548 7.094 1.00 0.00 C ATOM 469 C VAL A 33 7.007 4.954 6.699 1.00 0.00 C ATOM 470 O VAL A 33 7.938 4.846 7.495 1.00 0.00 O ATOM 471 CB VAL A 33 5.397 3.020 6.935 1.00 0.00 C ATOM 472 CG1 VAL A 33 3.960 2.556 7.163 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.967 2.396 5.659 1.00 0.00 C ATOM 0 H VAL A 33 3.952 4.780 5.777 1.00 0.00 H new ATOM 0 HA VAL A 33 5.443 4.784 8.149 1.00 0.00 H new ATOM 0 HB VAL A 33 6.019 2.637 7.744 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.902 1.475 7.036 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.649 2.819 8.174 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.302 3.042 6.443 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.775 1.323 5.661 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.491 2.848 4.789 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.042 2.572 5.617 1.00 0.00 H new ATOM 483 N HIS A 34 7.165 5.483 5.484 1.00 0.00 N ATOM 484 CA HIS A 34 8.436 5.906 4.898 1.00 0.00 C ATOM 485 C HIS A 34 8.859 7.339 5.296 1.00 0.00 C ATOM 486 O HIS A 34 9.876 7.841 4.811 1.00 0.00 O ATOM 487 CB HIS A 34 8.348 5.679 3.381 1.00 0.00 C ATOM 488 CG HIS A 34 8.060 4.235 3.028 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.913 3.176 3.231 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.881 3.717 2.558 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.274 2.047 2.899 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.036 2.316 2.425 1.00 0.00 N ATOM 0 H HIS A 34 6.376 5.634 4.856 1.00 0.00 H new ATOM 0 HA HIS A 34 9.245 5.299 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.565 6.314 2.966 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.286 5.984 2.916 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.988 4.280 2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.691 1.055 2.997 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.359 1.651 2.051 1.00 0.00 H new