USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.0204 K(o=-0.02,f=-1.6!) USER MOD Set 2.1: A 12 CYS SG : rot -169:sc= -1.2 USER MOD Set 2.2: A 14 THR OG1 : rot 94:sc= 0.452 USER MOD Set 2.3: A 17 CYS SG : rot 70:sc= 0.297 USER MOD Set 2.4: A 30 HIS : no HD1:sc= -2.12 K(o=-2.8,f=-7.1!) USER MOD Set 2.5: A 34 HIS : no HE2:sc= -0.26 X(o=-2.8,f=-3.2) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.036 (180deg=-0.302) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 100:sc= -0.728 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 32 LYS NZ :NH3+ -111:sc= 1.22 (180deg=-0.176) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.876 -7.347 -3.291 1.00 0.00 N ATOM 105 CA LEU A 10 -2.916 -6.520 -4.013 1.00 0.00 C ATOM 106 C LEU A 10 -1.603 -6.412 -3.243 1.00 0.00 C ATOM 107 O LEU A 10 -1.537 -5.772 -2.193 1.00 0.00 O ATOM 108 CB LEU A 10 -3.494 -5.124 -4.255 1.00 0.00 C ATOM 109 CG LEU A 10 -4.745 -5.059 -5.132 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.389 -3.684 -5.043 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.402 -5.397 -6.576 1.00 0.00 C ATOM 0 HA LEU A 10 -2.716 -6.995 -4.973 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.728 -4.677 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.721 -4.507 -4.713 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.460 -5.796 -4.767 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.278 -3.657 -5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.671 -3.480 -4.010 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.681 -2.928 -5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.304 -5.346 -7.186 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.669 -4.684 -6.952 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.987 -6.404 -6.625 1.00 0.00 H new ATOM 123 N LYS A 11 -0.559 -7.039 -3.773 1.00 0.00 N ATOM 124 CA LYS A 11 0.754 -7.012 -3.139 1.00 0.00 C ATOM 125 C LYS A 11 1.508 -5.737 -3.505 1.00 0.00 C ATOM 126 O LYS A 11 1.738 -5.456 -4.681 1.00 0.00 O ATOM 127 CB LYS A 11 1.570 -8.238 -3.556 1.00 0.00 C ATOM 128 CG LYS A 11 1.279 -9.474 -2.723 1.00 0.00 C ATOM 129 CD LYS A 11 2.296 -10.573 -2.982 1.00 0.00 C ATOM 130 CE LYS A 11 3.525 -10.414 -2.100 1.00 0.00 C ATOM 131 NZ LYS A 11 3.222 -10.697 -0.670 1.00 0.00 N ATOM 0 H LYS A 11 -0.596 -7.573 -4.641 1.00 0.00 H new ATOM 0 HA LYS A 11 0.609 -7.030 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.367 -8.460 -4.604 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.631 -8.001 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.287 -9.211 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.279 -9.841 -2.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.838 -11.545 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.594 -10.555 -4.030 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.309 -11.088 -2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.912 -9.399 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.105 -10.912 -0.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.770 -9.865 -0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.579 -11.512 -0.606 1.00 0.00 H new ATOM 145 N CYS A 12 1.892 -4.971 -2.489 1.00 0.00 N ATOM 146 CA CYS A 12 2.622 -3.727 -2.703 1.00 0.00 C ATOM 147 C CYS A 12 3.784 -3.937 -3.669 1.00 0.00 C ATOM 148 O CYS A 12 4.540 -4.904 -3.569 1.00 0.00 O ATOM 149 CB CYS A 12 3.142 -3.182 -1.372 1.00 0.00 C ATOM 150 SG CYS A 12 3.960 -1.559 -1.502 1.00 0.00 S ATOM 0 H CYS A 12 1.710 -5.190 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 12 1.936 -3.003 -3.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.309 -3.102 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.845 -3.899 -0.948 1.00 0.00 H new ATOM 0 HG CYS A 12 4.566 -1.288 -0.384 1.00 0.00 H new ATOM 155 N PRO A 13 3.933 -3.010 -4.627 1.00 0.00 N ATOM 156 CA PRO A 13 5.001 -3.071 -5.629 1.00 0.00 C ATOM 157 C PRO A 13 6.377 -2.809 -5.025 1.00 0.00 C ATOM 158 O PRO A 13 7.403 -3.085 -5.648 1.00 0.00 O ATOM 159 CB PRO A 13 4.628 -1.960 -6.613 1.00 0.00 C ATOM 160 CG PRO A 13 3.817 -1.001 -5.812 1.00 0.00 C ATOM 161 CD PRO A 13 3.069 -1.831 -4.805 1.00 0.00 C ATOM 0 HA PRO A 13 5.075 -4.057 -6.087 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.516 -1.480 -7.024 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.059 -2.352 -7.456 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.455 -0.269 -5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.128 -0.446 -6.449 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.925 -1.293 -3.868 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.080 -2.109 -5.168 1.00 0.00 H new ATOM 169 N THR A 14 6.393 -2.275 -3.808 1.00 0.00 N ATOM 170 CA THR A 14 7.642 -1.975 -3.121 1.00 0.00 C ATOM 171 C THR A 14 8.372 -3.253 -2.725 1.00 0.00 C ATOM 172 O THR A 14 7.856 -4.060 -1.952 1.00 0.00 O ATOM 173 CB THR A 14 7.400 -1.124 -1.860 1.00 0.00 C ATOM 174 OG1 THR A 14 6.725 0.089 -2.211 1.00 0.00 O ATOM 175 CG2 THR A 14 8.714 -0.796 -1.168 1.00 0.00 C ATOM 0 H THR A 14 5.554 -2.041 -3.278 1.00 0.00 H new ATOM 0 HA THR A 14 8.258 -1.409 -3.819 1.00 0.00 H new ATOM 0 HB THR A 14 6.780 -1.700 -1.173 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.758 -0.034 -2.112 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.518 -0.194 -0.280 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.213 -1.721 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.355 -0.238 -1.850 1.00 0.00 H new ATOM 183 N ASP A 15 9.576 -3.431 -3.259 1.00 0.00 N ATOM 184 CA ASP A 15 10.378 -4.611 -2.959 1.00 0.00 C ATOM 185 C ASP A 15 10.532 -4.796 -1.452 1.00 0.00 C ATOM 186 O ASP A 15 10.644 -3.824 -0.706 1.00 0.00 O ATOM 187 CB ASP A 15 11.755 -4.498 -3.614 1.00 0.00 C ATOM 188 CG ASP A 15 12.622 -5.715 -3.355 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.307 -6.793 -3.899 1.00 0.00 O ATOM 190 OD2 ASP A 15 13.615 -5.588 -2.608 1.00 0.00 O ATOM 0 H ASP A 15 10.017 -2.773 -3.901 1.00 0.00 H new ATOM 0 HA ASP A 15 9.862 -5.482 -3.363 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.633 -4.365 -4.689 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.261 -3.609 -3.238 1.00 0.00 H new ATOM 195 N GLY A 16 10.534 -6.050 -1.012 1.00 0.00 N ATOM 196 CA GLY A 16 10.673 -6.339 0.403 1.00 0.00 C ATOM 197 C GLY A 16 9.373 -6.162 1.162 1.00 0.00 C ATOM 198 O GLY A 16 9.041 -6.963 2.037 1.00 0.00 O ATOM 0 H GLY A 16 10.442 -6.871 -1.610 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.027 -7.362 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.432 -5.685 0.831 1.00 0.00 H new ATOM 202 N CYS A 17 8.633 -5.110 0.828 1.00 0.00 N ATOM 203 CA CYS A 17 7.363 -4.828 1.484 1.00 0.00 C ATOM 204 C CYS A 17 6.404 -6.007 1.343 1.00 0.00 C ATOM 205 O CYS A 17 6.191 -6.519 0.244 1.00 0.00 O ATOM 206 CB CYS A 17 6.728 -3.567 0.893 1.00 0.00 C ATOM 207 SG CYS A 17 5.445 -2.817 1.946 1.00 0.00 S ATOM 0 H CYS A 17 8.892 -4.438 0.106 1.00 0.00 H new ATOM 0 HA CYS A 17 7.559 -4.666 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.510 -2.830 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.291 -3.813 -0.075 1.00 0.00 H new ATOM 0 HG CYS A 17 5.999 -2.295 3.000 1.00 0.00 H new ATOM 212 N ASP A 18 5.829 -6.431 2.463 1.00 0.00 N ATOM 213 CA ASP A 18 4.892 -7.549 2.465 1.00 0.00 C ATOM 214 C ASP A 18 3.484 -7.076 2.812 1.00 0.00 C ATOM 215 O ASP A 18 2.745 -7.761 3.521 1.00 0.00 O ATOM 216 CB ASP A 18 5.344 -8.619 3.460 1.00 0.00 C ATOM 217 CG ASP A 18 4.509 -9.881 3.371 1.00 0.00 C ATOM 218 OD1 ASP A 18 4.678 -10.635 2.390 1.00 0.00 O ATOM 219 OD2 ASP A 18 3.687 -10.115 4.282 1.00 0.00 O ATOM 0 H ASP A 18 5.995 -6.018 3.381 1.00 0.00 H new ATOM 0 HA ASP A 18 4.875 -7.979 1.464 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.390 -8.865 3.275 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.285 -8.218 4.472 1.00 0.00 H new ATOM 224 N TYR A 19 3.118 -5.903 2.309 1.00 0.00 N ATOM 225 CA TYR A 19 1.800 -5.337 2.568 1.00 0.00 C ATOM 226 C TYR A 19 0.827 -5.687 1.447 1.00 0.00 C ATOM 227 O TYR A 19 1.080 -5.399 0.277 1.00 0.00 O ATOM 228 CB TYR A 19 1.895 -3.818 2.721 1.00 0.00 C ATOM 229 CG TYR A 19 0.549 -3.132 2.797 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.133 -3.031 4.004 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.040 -2.586 1.664 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.363 -2.405 4.079 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.268 -1.957 1.730 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.926 -1.870 2.939 1.00 0.00 C ATOM 235 OH TYR A 19 -3.150 -1.246 3.009 1.00 0.00 O ATOM 0 H TYR A 19 3.716 -5.325 1.719 1.00 0.00 H new ATOM 0 HA TYR A 19 1.425 -5.766 3.497 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.463 -3.587 3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.454 -3.411 1.879 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.306 -3.449 4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.471 -2.654 0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.880 -2.335 5.025 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.711 -1.536 0.840 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.297 -0.721 2.194 1.00 0.00 H new ATOM 245 N SER A 20 -0.289 -6.309 1.814 1.00 0.00 N ATOM 246 CA SER A 20 -1.301 -6.702 0.839 1.00 0.00 C ATOM 247 C SER A 20 -2.703 -6.412 1.365 1.00 0.00 C ATOM 248 O SER A 20 -2.999 -6.639 2.539 1.00 0.00 O ATOM 249 CB SER A 20 -1.167 -8.189 0.505 1.00 0.00 C ATOM 250 OG SER A 20 -1.105 -8.973 1.684 1.00 0.00 O ATOM 0 H SER A 20 -0.516 -6.552 2.778 1.00 0.00 H new ATOM 0 HA SER A 20 -1.144 -6.117 -0.067 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.015 -8.506 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.269 -8.352 -0.091 1.00 0.00 H new ATOM 0 HG SER A 20 -1.021 -9.919 1.444 1.00 0.00 H new ATOM 256 N THR A 21 -3.565 -5.908 0.488 1.00 0.00 N ATOM 257 CA THR A 21 -4.936 -5.585 0.862 1.00 0.00 C ATOM 258 C THR A 21 -5.883 -5.755 -0.320 1.00 0.00 C ATOM 259 O THR A 21 -5.539 -5.473 -1.468 1.00 0.00 O ATOM 260 CB THR A 21 -5.049 -4.143 1.392 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.425 -3.800 1.588 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.408 -3.159 0.426 1.00 0.00 C ATOM 0 H THR A 21 -3.338 -5.714 -0.487 1.00 0.00 H new ATOM 0 HA THR A 21 -5.219 -6.279 1.654 1.00 0.00 H new ATOM 0 HB THR A 21 -4.522 -4.087 2.344 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.652 -3.888 2.537 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.500 -2.148 0.822 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.353 -3.405 0.302 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.910 -3.218 -0.540 1.00 0.00 H new ATOM 270 N PRO A 22 -7.107 -6.226 -0.036 1.00 0.00 N ATOM 271 CA PRO A 22 -8.130 -6.443 -1.064 1.00 0.00 C ATOM 272 C PRO A 22 -8.660 -5.134 -1.639 1.00 0.00 C ATOM 273 O PRO A 22 -9.365 -5.129 -2.649 1.00 0.00 O ATOM 274 CB PRO A 22 -9.237 -7.185 -0.311 1.00 0.00 C ATOM 275 CG PRO A 22 -9.063 -6.781 1.112 1.00 0.00 C ATOM 276 CD PRO A 22 -7.586 -6.583 1.309 1.00 0.00 C ATOM 0 HA PRO A 22 -7.738 -6.991 -1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.223 -6.908 -0.683 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.142 -8.264 -0.431 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.612 -5.864 1.327 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.447 -7.548 1.785 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.379 -5.794 2.032 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.105 -7.488 1.680 1.00 0.00 H new ATOM 284 N ASP A 23 -8.317 -4.027 -0.991 1.00 0.00 N ATOM 285 CA ASP A 23 -8.758 -2.711 -1.439 1.00 0.00 C ATOM 286 C ASP A 23 -7.648 -1.997 -2.203 1.00 0.00 C ATOM 287 O ASP A 23 -6.535 -1.838 -1.699 1.00 0.00 O ATOM 288 CB ASP A 23 -9.199 -1.863 -0.245 1.00 0.00 C ATOM 289 CG ASP A 23 -10.673 -2.030 0.071 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.035 -3.056 0.683 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.463 -1.135 -0.295 1.00 0.00 O ATOM 0 H ASP A 23 -7.735 -4.014 -0.154 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.606 -2.849 -2.110 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.609 -2.138 0.630 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.991 -0.813 -0.452 1.00 0.00 H new ATOM 296 N LYS A 24 -7.956 -1.568 -3.422 1.00 0.00 N ATOM 297 CA LYS A 24 -6.985 -0.871 -4.257 1.00 0.00 C ATOM 298 C LYS A 24 -6.639 0.492 -3.666 1.00 0.00 C ATOM 299 O LYS A 24 -5.476 0.780 -3.384 1.00 0.00 O ATOM 300 CB LYS A 24 -7.532 -0.699 -5.676 1.00 0.00 C ATOM 301 CG LYS A 24 -6.697 0.227 -6.542 1.00 0.00 C ATOM 302 CD LYS A 24 -7.402 0.559 -7.846 1.00 0.00 C ATOM 303 CE LYS A 24 -6.728 1.717 -8.566 1.00 0.00 C ATOM 304 NZ LYS A 24 -5.381 1.342 -9.078 1.00 0.00 N ATOM 0 H LYS A 24 -8.872 -1.691 -3.854 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.077 -1.473 -4.295 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.590 -1.676 -6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.549 -0.311 -5.620 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.488 1.147 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.736 -0.242 -6.756 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.407 -0.319 -8.492 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.443 0.811 -7.644 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.355 2.043 -9.396 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.635 2.563 -7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.954 2.157 -9.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.775 1.055 -8.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.472 0.551 -9.747 1.00 0.00 H new ATOM 318 N TYR A 25 -7.656 1.326 -3.479 1.00 0.00 N ATOM 319 CA TYR A 25 -7.458 2.659 -2.922 1.00 0.00 C ATOM 320 C TYR A 25 -6.553 2.608 -1.695 1.00 0.00 C ATOM 321 O TYR A 25 -5.611 3.391 -1.570 1.00 0.00 O ATOM 322 CB TYR A 25 -8.804 3.284 -2.552 1.00 0.00 C ATOM 323 CG TYR A 25 -9.594 3.772 -3.745 1.00 0.00 C ATOM 324 CD1 TYR A 25 -9.019 4.615 -4.687 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.917 3.388 -3.931 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.737 5.064 -5.778 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.643 3.831 -5.020 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.049 4.669 -5.940 1.00 0.00 C ATOM 329 OH TYR A 25 -11.768 5.112 -7.027 1.00 0.00 O ATOM 0 H TYR A 25 -8.625 1.103 -3.705 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.975 3.275 -3.681 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.399 2.550 -2.009 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.633 4.120 -1.874 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.992 4.925 -4.564 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.385 2.732 -3.212 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.274 5.720 -6.500 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.670 3.523 -5.150 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.674 4.741 -6.993 1.00 0.00 H new ATOM 339 N LYS A 26 -6.846 1.680 -0.791 1.00 0.00 N ATOM 340 CA LYS A 26 -6.059 1.523 0.427 1.00 0.00 C ATOM 341 C LYS A 26 -4.574 1.395 0.103 1.00 0.00 C ATOM 342 O LYS A 26 -3.736 2.063 0.710 1.00 0.00 O ATOM 343 CB LYS A 26 -6.529 0.293 1.207 1.00 0.00 C ATOM 344 CG LYS A 26 -7.659 0.584 2.179 1.00 0.00 C ATOM 345 CD LYS A 26 -8.005 -0.637 3.014 1.00 0.00 C ATOM 346 CE LYS A 26 -7.097 -0.758 4.229 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.447 -1.937 5.068 1.00 0.00 N ATOM 0 H LYS A 26 -7.623 1.025 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.204 2.412 1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.856 -0.471 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.685 -0.122 1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.373 1.406 2.836 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.540 0.910 1.627 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.043 -0.574 3.339 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.917 -1.535 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.061 -0.840 3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.170 0.149 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.806 -1.984 5.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.428 -1.846 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.353 -2.805 4.503 1.00 0.00 H new ATOM 361 N LEU A 27 -4.255 0.536 -0.858 1.00 0.00 N ATOM 362 CA LEU A 27 -2.870 0.322 -1.265 1.00 0.00 C ATOM 363 C LEU A 27 -2.191 1.646 -1.601 1.00 0.00 C ATOM 364 O LEU A 27 -1.128 1.962 -1.068 1.00 0.00 O ATOM 365 CB LEU A 27 -2.811 -0.616 -2.471 1.00 0.00 C ATOM 366 CG LEU A 27 -1.412 -0.998 -2.957 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.702 -1.854 -1.920 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.490 -1.727 -4.290 1.00 0.00 C ATOM 0 H LEU A 27 -4.936 -0.024 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.338 -0.136 -0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.349 -1.530 -2.221 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.345 -0.147 -3.297 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.836 -0.084 -3.100 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.292 -2.116 -2.283 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.612 -1.296 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.276 -2.764 -1.745 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.485 -1.991 -4.620 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.084 -2.634 -4.175 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.957 -1.079 -5.032 1.00 0.00 H new ATOM 380 N GLN A 28 -2.814 2.416 -2.487 1.00 0.00 N ATOM 381 CA GLN A 28 -2.270 3.707 -2.893 1.00 0.00 C ATOM 382 C GLN A 28 -1.875 4.538 -1.677 1.00 0.00 C ATOM 383 O GLN A 28 -0.800 5.135 -1.644 1.00 0.00 O ATOM 384 CB GLN A 28 -3.290 4.471 -3.739 1.00 0.00 C ATOM 385 CG GLN A 28 -3.664 3.761 -5.030 1.00 0.00 C ATOM 386 CD GLN A 28 -2.616 3.927 -6.112 1.00 0.00 C ATOM 387 OE1 GLN A 28 -1.725 4.771 -6.005 1.00 0.00 O ATOM 388 NE2 GLN A 28 -2.716 3.122 -7.163 1.00 0.00 N ATOM 0 H GLN A 28 -3.695 2.169 -2.937 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.377 3.525 -3.491 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.192 4.632 -3.148 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.886 5.455 -3.979 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.807 2.699 -4.828 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.617 4.148 -5.390 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.470 2.437 -7.211 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.039 3.189 -7.923 1.00 0.00 H new ATOM 397 N ALA A 29 -2.753 4.573 -0.680 1.00 0.00 N ATOM 398 CA ALA A 29 -2.496 5.330 0.539 1.00 0.00 C ATOM 399 C ALA A 29 -1.331 4.731 1.321 1.00 0.00 C ATOM 400 O ALA A 29 -0.731 5.396 2.166 1.00 0.00 O ATOM 401 CB ALA A 29 -3.746 5.378 1.404 1.00 0.00 C ATOM 0 H ALA A 29 -3.649 4.086 -0.693 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.225 6.347 0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.539 5.946 2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.553 5.858 0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.043 4.364 1.671 1.00 0.00 H new ATOM 407 N HIS A 30 -1.017 3.472 1.034 1.00 0.00 N ATOM 408 CA HIS A 30 0.076 2.783 1.711 1.00 0.00 C ATOM 409 C HIS A 30 1.398 3.017 0.985 1.00 0.00 C ATOM 410 O HIS A 30 2.444 3.178 1.615 1.00 0.00 O ATOM 411 CB HIS A 30 -0.213 1.285 1.799 1.00 0.00 C ATOM 412 CG HIS A 30 1.006 0.453 2.052 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.496 0.199 3.315 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.836 -0.186 1.193 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.575 -0.558 3.224 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.802 -0.806 1.946 1.00 0.00 N ATOM 0 H HIS A 30 -1.504 2.908 0.337 1.00 0.00 H new ATOM 0 HA HIS A 30 0.159 3.188 2.719 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.935 1.109 2.597 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.679 0.958 0.869 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.753 -0.204 0.116 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.170 -0.913 4.052 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.570 -1.367 1.579 1.00 0.00 H new ATOM 424 N LEU A 31 1.343 3.032 -0.342 1.00 0.00 N ATOM 425 CA LEU A 31 2.536 3.245 -1.154 1.00 0.00 C ATOM 426 C LEU A 31 3.268 4.513 -0.725 1.00 0.00 C ATOM 427 O LEU A 31 4.472 4.652 -0.943 1.00 0.00 O ATOM 428 CB LEU A 31 2.159 3.336 -2.634 1.00 0.00 C ATOM 429 CG LEU A 31 1.380 2.149 -3.202 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.902 2.452 -4.614 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.236 0.891 -3.185 1.00 0.00 C ATOM 0 H LEU A 31 0.486 2.899 -0.878 1.00 0.00 H new ATOM 0 HA LEU A 31 3.203 2.396 -1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.566 4.239 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.074 3.456 -3.215 1.00 0.00 H new ATOM 0 HG LEU A 31 0.506 1.978 -2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.350 1.596 -5.003 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.252 3.327 -4.598 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.761 2.650 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.665 0.057 -3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.129 1.050 -3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.528 0.664 -2.160 1.00 0.00 H new ATOM 443 N LYS A 32 2.533 5.435 -0.113 1.00 0.00 N ATOM 444 CA LYS A 32 3.112 6.691 0.351 1.00 0.00 C ATOM 445 C LYS A 32 3.982 6.467 1.584 1.00 0.00 C ATOM 446 O LYS A 32 4.937 7.205 1.824 1.00 0.00 O ATOM 447 CB LYS A 32 2.005 7.699 0.671 1.00 0.00 C ATOM 448 CG LYS A 32 1.384 7.505 2.043 1.00 0.00 C ATOM 449 CD LYS A 32 0.028 8.183 2.142 1.00 0.00 C ATOM 450 CE LYS A 32 -0.358 8.449 3.589 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.089 7.299 4.189 1.00 0.00 N ATOM 0 H LYS A 32 1.535 5.337 0.073 1.00 0.00 H new ATOM 0 HA LYS A 32 3.739 7.090 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.413 8.707 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.225 7.621 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.275 6.440 2.247 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.050 7.909 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.049 9.123 1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.729 7.555 1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.540 8.653 4.173 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.981 9.342 3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.081 7.566 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.052 6.487 3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.645 7.039 5.093 1.00 0.00 H new ATOM 465 N VAL A 33 3.646 5.442 2.361 1.00 0.00 N ATOM 466 CA VAL A 33 4.398 5.119 3.568 1.00 0.00 C ATOM 467 C VAL A 33 5.885 4.971 3.265 1.00 0.00 C ATOM 468 O VAL A 33 6.724 5.061 4.162 1.00 0.00 O ATOM 469 CB VAL A 33 3.886 3.820 4.218 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.371 3.851 4.350 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.335 2.610 3.413 1.00 0.00 C ATOM 0 H VAL A 33 2.858 4.821 2.176 1.00 0.00 H new ATOM 0 HA VAL A 33 4.252 5.946 4.263 1.00 0.00 H new ATOM 0 HB VAL A 33 4.312 3.741 5.218 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.027 2.925 4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.077 4.697 4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.922 3.953 3.362 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.965 1.700 3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.939 2.679 2.400 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.424 2.582 3.375 1.00 0.00 H new ATOM 481 N HIS A 34 6.205 4.744 1.995 1.00 0.00 N ATOM 482 CA HIS A 34 7.592 4.585 1.573 1.00 0.00 C ATOM 483 C HIS A 34 8.166 5.910 1.082 1.00 0.00 C ATOM 484 O HIS A 34 9.226 6.346 1.533 1.00 0.00 O ATOM 485 CB HIS A 34 7.694 3.531 0.470 1.00 0.00 C ATOM 486 CG HIS A 34 6.990 2.250 0.798 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.393 1.408 1.813 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.901 1.671 0.240 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.584 0.365 1.864 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.670 0.500 0.920 1.00 0.00 N ATOM 0 H HIS A 34 5.523 4.666 1.241 1.00 0.00 H new ATOM 0 HA HIS A 34 8.172 4.255 2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.278 3.939 -0.451 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.746 3.319 0.278 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.191 1.566 2.428 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.322 2.058 -0.586 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.657 -0.458 2.559 1.00 0.00 H new