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 12 CYS SG : rot -161:sc= -1.42 USER MOD Set 1.2: A 14 THR OG1 : rot 95:sc= 0.203 USER MOD Set 1.3: A 17 CYS SG : rot -60:sc= 0.553 USER MOD Set 1.4: A 30 HIS : no HD1:sc=-0.000715 K(o=-0.86,f=-5.5) USER MOD Set 1.5: A 34 HIS :FLIP no HD1:sc= -0.195 F(o=-1.6,f=-0.86) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0406 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.95 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+ -109:sc= -1.88! (180deg=-3.49!) USER MOD Single : A 28 GLN : amide:sc=-0.000991 K(o=-0.00099,f=-0.6) USER MOD Single : A 32 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0321) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.848 -7.218 -3.431 1.00 0.00 N ATOM 105 CA LEU A 10 -2.840 -6.397 -4.091 1.00 0.00 C ATOM 106 C LEU A 10 -1.558 -6.341 -3.266 1.00 0.00 C ATOM 107 O LEU A 10 -1.498 -5.668 -2.237 1.00 0.00 O ATOM 108 CB LEU A 10 -3.375 -4.982 -4.319 1.00 0.00 C ATOM 109 CG LEU A 10 -4.632 -4.871 -5.183 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.263 -3.495 -5.034 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.303 -5.154 -6.642 1.00 0.00 C ATOM 0 HA LEU A 10 -2.611 -6.852 -5.055 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.585 -4.534 -3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.587 -4.387 -4.781 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.351 -5.616 -4.842 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.156 -3.435 -5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.535 -3.331 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.550 -2.732 -5.348 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.209 -5.071 -7.242 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.566 -4.433 -6.995 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.898 -6.162 -6.735 1.00 0.00 H new ATOM 123 N LYS A 11 -0.533 -7.050 -3.726 1.00 0.00 N ATOM 124 CA LYS A 11 0.750 -7.079 -3.034 1.00 0.00 C ATOM 125 C LYS A 11 1.598 -5.868 -3.408 1.00 0.00 C ATOM 126 O LYS A 11 2.037 -5.733 -4.551 1.00 0.00 O ATOM 127 CB LYS A 11 1.505 -8.367 -3.371 1.00 0.00 C ATOM 128 CG LYS A 11 1.152 -9.534 -2.464 1.00 0.00 C ATOM 129 CD LYS A 11 1.743 -10.836 -2.976 1.00 0.00 C ATOM 130 CE LYS A 11 1.747 -11.909 -1.898 1.00 0.00 C ATOM 131 NZ LYS A 11 2.338 -13.185 -2.387 1.00 0.00 N ATOM 0 H LYS A 11 -0.566 -7.613 -4.576 1.00 0.00 H new ATOM 0 HA LYS A 11 0.557 -7.048 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.293 -8.643 -4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.576 -8.178 -3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.520 -9.338 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.068 -9.628 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.169 -11.184 -3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.762 -10.663 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.311 -11.555 -1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.726 -12.088 -1.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.322 -13.890 -1.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.785 -13.537 -3.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.320 -13.020 -2.686 1.00 0.00 H new ATOM 145 N CYS A 12 1.826 -4.989 -2.438 1.00 0.00 N ATOM 146 CA CYS A 12 2.622 -3.789 -2.665 1.00 0.00 C ATOM 147 C CYS A 12 3.780 -4.076 -3.616 1.00 0.00 C ATOM 148 O CYS A 12 4.467 -5.092 -3.510 1.00 0.00 O ATOM 149 CB CYS A 12 3.160 -3.250 -1.337 1.00 0.00 C ATOM 150 SG CYS A 12 4.225 -1.782 -1.508 1.00 0.00 S ATOM 0 H CYS A 12 1.471 -5.085 -1.487 1.00 0.00 H new ATOM 0 HA CYS A 12 1.978 -3.037 -3.121 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.319 -3.002 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.724 -4.039 -0.839 1.00 0.00 H new ATOM 0 HG CYS A 12 4.941 -1.638 -0.433 1.00 0.00 H new ATOM 155 N PRO A 13 4.003 -3.159 -4.570 1.00 0.00 N ATOM 156 CA PRO A 13 5.078 -3.291 -5.558 1.00 0.00 C ATOM 157 C PRO A 13 6.461 -3.124 -4.937 1.00 0.00 C ATOM 158 O PRO A 13 7.445 -3.678 -5.429 1.00 0.00 O ATOM 159 CB PRO A 13 4.794 -2.154 -6.544 1.00 0.00 C ATOM 160 CG PRO A 13 4.040 -1.144 -5.750 1.00 0.00 C ATOM 161 CD PRO A 13 3.225 -1.923 -4.756 1.00 0.00 C ATOM 0 HA PRO A 13 5.091 -4.280 -6.017 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.718 -1.735 -6.942 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.210 -2.505 -7.395 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.720 -0.458 -5.245 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.399 -0.541 -6.393 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.106 -1.378 -3.819 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.224 -2.131 -5.133 1.00 0.00 H new ATOM 169 N THR A 14 6.529 -2.358 -3.853 1.00 0.00 N ATOM 170 CA THR A 14 7.791 -2.119 -3.165 1.00 0.00 C ATOM 171 C THR A 14 8.481 -3.430 -2.809 1.00 0.00 C ATOM 172 O THR A 14 8.056 -4.139 -1.896 1.00 0.00 O ATOM 173 CB THR A 14 7.583 -1.296 -1.879 1.00 0.00 C ATOM 174 OG1 THR A 14 7.013 -0.022 -2.200 1.00 0.00 O ATOM 175 CG2 THR A 14 8.901 -1.097 -1.145 1.00 0.00 C ATOM 0 H THR A 14 5.725 -1.893 -3.433 1.00 0.00 H new ATOM 0 HA THR A 14 8.422 -1.554 -3.851 1.00 0.00 H new ATOM 0 HB THR A 14 6.902 -1.845 -1.228 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.039 -0.066 -2.105 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.729 -0.513 -0.241 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.318 -2.068 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.601 -0.567 -1.791 1.00 0.00 H new ATOM 183 N ASP A 15 9.548 -3.748 -3.535 1.00 0.00 N ATOM 184 CA ASP A 15 10.298 -4.975 -3.294 1.00 0.00 C ATOM 185 C ASP A 15 10.353 -5.295 -1.804 1.00 0.00 C ATOM 186 O ASP A 15 9.811 -6.304 -1.354 1.00 0.00 O ATOM 187 CB ASP A 15 11.716 -4.849 -3.854 1.00 0.00 C ATOM 188 CG ASP A 15 11.777 -5.125 -5.344 1.00 0.00 C ATOM 189 OD1 ASP A 15 11.366 -4.244 -6.127 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.234 -6.223 -5.726 1.00 0.00 O ATOM 0 H ASP A 15 9.912 -3.173 -4.295 1.00 0.00 H new ATOM 0 HA ASP A 15 9.785 -5.791 -3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.093 -3.845 -3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.373 -5.544 -3.331 1.00 0.00 H new ATOM 195 N GLY A 16 11.014 -4.429 -1.041 1.00 0.00 N ATOM 196 CA GLY A 16 11.129 -4.637 0.390 1.00 0.00 C ATOM 197 C GLY A 16 9.842 -4.322 1.127 1.00 0.00 C ATOM 198 O GLY A 16 9.827 -3.495 2.040 1.00 0.00 O ATOM 0 H GLY A 16 11.472 -3.587 -1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.410 -5.673 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.931 -4.011 0.782 1.00 0.00 H new ATOM 202 N CYS A 17 8.758 -4.980 0.730 1.00 0.00 N ATOM 203 CA CYS A 17 7.460 -4.765 1.357 1.00 0.00 C ATOM 204 C CYS A 17 6.536 -5.956 1.119 1.00 0.00 C ATOM 205 O CYS A 17 6.438 -6.464 0.002 1.00 0.00 O ATOM 206 CB CYS A 17 6.814 -3.488 0.816 1.00 0.00 C ATOM 207 SG CYS A 17 5.531 -2.785 1.902 1.00 0.00 S ATOM 0 H CYS A 17 8.753 -5.667 -0.024 1.00 0.00 H new ATOM 0 HA CYS A 17 7.617 -4.658 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.591 -2.740 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.373 -3.701 -0.158 1.00 0.00 H new ATOM 0 HG CYS A 17 4.578 -3.654 2.066 1.00 0.00 H new ATOM 212 N ASP A 18 5.862 -6.396 2.176 1.00 0.00 N ATOM 213 CA ASP A 18 4.946 -7.526 2.082 1.00 0.00 C ATOM 214 C ASP A 18 3.541 -7.124 2.520 1.00 0.00 C ATOM 215 O ASP A 18 2.875 -7.855 3.254 1.00 0.00 O ATOM 216 CB ASP A 18 5.447 -8.689 2.939 1.00 0.00 C ATOM 217 CG ASP A 18 6.064 -8.223 4.244 1.00 0.00 C ATOM 218 OD1 ASP A 18 5.396 -7.466 4.978 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.215 -8.615 4.529 1.00 0.00 O ATOM 0 H ASP A 18 5.933 -5.987 3.108 1.00 0.00 H new ATOM 0 HA ASP A 18 4.906 -7.844 1.040 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.617 -9.363 3.153 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.184 -9.261 2.375 1.00 0.00 H new ATOM 224 N TYR A 19 3.096 -5.957 2.066 1.00 0.00 N ATOM 225 CA TYR A 19 1.772 -5.456 2.414 1.00 0.00 C ATOM 226 C TYR A 19 0.758 -5.794 1.325 1.00 0.00 C ATOM 227 O TYR A 19 0.955 -5.467 0.154 1.00 0.00 O ATOM 228 CB TYR A 19 1.817 -3.943 2.632 1.00 0.00 C ATOM 229 CG TYR A 19 0.451 -3.298 2.692 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.171 -2.832 1.541 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.219 -3.157 3.902 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.419 -2.243 1.592 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.468 -2.570 3.962 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.063 -2.114 2.805 1.00 0.00 C ATOM 235 OH TYR A 19 -3.307 -1.528 2.860 1.00 0.00 O ATOM 0 H TYR A 19 3.633 -5.341 1.456 1.00 0.00 H new ATOM 0 HA TYR A 19 1.460 -5.941 3.339 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.349 -3.734 3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.390 -3.485 1.826 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.330 -2.932 0.590 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.245 -3.512 4.810 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.888 -1.885 0.687 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.976 -2.469 4.910 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.622 -1.515 3.788 1.00 0.00 H new ATOM 245 N SER A 20 -0.327 -6.451 1.720 1.00 0.00 N ATOM 246 CA SER A 20 -1.372 -6.837 0.778 1.00 0.00 C ATOM 247 C SER A 20 -2.754 -6.520 1.340 1.00 0.00 C ATOM 248 O SER A 20 -3.010 -6.698 2.531 1.00 0.00 O ATOM 249 CB SER A 20 -1.271 -8.329 0.455 1.00 0.00 C ATOM 250 OG SER A 20 -1.227 -9.106 1.640 1.00 0.00 O ATOM 0 H SER A 20 -0.506 -6.727 2.685 1.00 0.00 H new ATOM 0 HA SER A 20 -1.231 -6.263 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.125 -8.632 -0.151 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.377 -8.516 -0.139 1.00 0.00 H new ATOM 0 HG SER A 20 -1.164 -10.056 1.406 1.00 0.00 H new ATOM 256 N THR A 21 -3.644 -6.046 0.473 1.00 0.00 N ATOM 257 CA THR A 21 -5.000 -5.702 0.881 1.00 0.00 C ATOM 258 C THR A 21 -5.950 -5.702 -0.312 1.00 0.00 C ATOM 259 O THR A 21 -5.606 -5.264 -1.410 1.00 0.00 O ATOM 260 CB THR A 21 -5.049 -4.320 1.561 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.308 -4.142 2.219 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.841 -3.209 0.543 1.00 0.00 C ATOM 0 H THR A 21 -3.449 -5.892 -0.516 1.00 0.00 H new ATOM 0 HA THR A 21 -5.317 -6.462 1.595 1.00 0.00 H new ATOM 0 HB THR A 21 -4.246 -4.272 2.296 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.330 -3.262 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.880 -2.243 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.869 -3.331 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.625 -3.256 -0.213 1.00 0.00 H new ATOM 270 N PRO A 22 -7.174 -6.204 -0.094 1.00 0.00 N ATOM 271 CA PRO A 22 -8.200 -6.272 -1.140 1.00 0.00 C ATOM 272 C PRO A 22 -8.726 -4.894 -1.526 1.00 0.00 C ATOM 273 O PRO A 22 -9.632 -4.774 -2.351 1.00 0.00 O ATOM 274 CB PRO A 22 -9.309 -7.107 -0.495 1.00 0.00 C ATOM 275 CG PRO A 22 -9.131 -6.906 0.970 1.00 0.00 C ATOM 276 CD PRO A 22 -7.653 -6.743 1.190 1.00 0.00 C ATOM 0 HA PRO A 22 -7.811 -6.697 -2.065 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.295 -6.777 -0.823 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.219 -8.159 -0.764 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.676 -6.026 1.312 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.517 -7.757 1.530 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.442 -6.063 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.175 -7.693 1.430 1.00 0.00 H new ATOM 284 N ASP A 23 -8.154 -3.857 -0.924 1.00 0.00 N ATOM 285 CA ASP A 23 -8.565 -2.487 -1.206 1.00 0.00 C ATOM 286 C ASP A 23 -7.585 -1.812 -2.161 1.00 0.00 C ATOM 287 O ASP A 23 -6.429 -1.570 -1.814 1.00 0.00 O ATOM 288 CB ASP A 23 -8.666 -1.684 0.092 1.00 0.00 C ATOM 289 CG ASP A 23 -10.032 -1.799 0.738 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.036 -1.485 0.064 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.098 -2.204 1.917 1.00 0.00 O ATOM 0 H ASP A 23 -7.404 -3.939 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.545 -2.519 -1.681 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.906 -2.032 0.791 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.452 -0.635 -0.115 1.00 0.00 H new ATOM 296 N LYS A 24 -8.055 -1.510 -3.367 1.00 0.00 N ATOM 297 CA LYS A 24 -7.222 -0.863 -4.374 1.00 0.00 C ATOM 298 C LYS A 24 -6.913 0.578 -3.979 1.00 0.00 C ATOM 299 O LYS A 24 -5.901 1.142 -4.395 1.00 0.00 O ATOM 300 CB LYS A 24 -7.918 -0.891 -5.736 1.00 0.00 C ATOM 301 CG LYS A 24 -9.431 -0.798 -5.649 1.00 0.00 C ATOM 302 CD LYS A 24 -10.071 -2.173 -5.561 1.00 0.00 C ATOM 303 CE LYS A 24 -10.394 -2.726 -6.941 1.00 0.00 C ATOM 304 NZ LYS A 24 -11.476 -3.748 -6.889 1.00 0.00 N ATOM 0 H LYS A 24 -9.009 -1.703 -3.671 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.283 -1.413 -4.441 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.546 -0.064 -6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.648 -1.812 -6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.710 -0.209 -4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.815 -0.273 -6.523 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.398 -2.856 -5.042 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.984 -2.113 -4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.696 -1.910 -7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.497 -3.168 -7.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.667 -4.101 -7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.178 -4.539 -6.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.340 -3.320 -6.499 1.00 0.00 H new ATOM 318 N TYR A 25 -7.789 1.167 -3.173 1.00 0.00 N ATOM 319 CA TYR A 25 -7.610 2.542 -2.723 1.00 0.00 C ATOM 320 C TYR A 25 -6.725 2.598 -1.482 1.00 0.00 C ATOM 321 O TYR A 25 -5.967 3.549 -1.287 1.00 0.00 O ATOM 322 CB TYR A 25 -8.966 3.185 -2.426 1.00 0.00 C ATOM 323 CG TYR A 25 -9.834 3.361 -3.651 1.00 0.00 C ATOM 324 CD1 TYR A 25 -10.607 2.312 -4.136 1.00 0.00 C ATOM 325 CD2 TYR A 25 -9.882 4.575 -4.325 1.00 0.00 C ATOM 326 CE1 TYR A 25 -11.401 2.468 -5.255 1.00 0.00 C ATOM 327 CE2 TYR A 25 -10.675 4.740 -5.444 1.00 0.00 C ATOM 328 CZ TYR A 25 -11.432 3.684 -5.905 1.00 0.00 C ATOM 329 OH TYR A 25 -12.222 3.844 -7.021 1.00 0.00 O ATOM 0 H TYR A 25 -8.631 0.713 -2.818 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.120 3.098 -3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.498 2.571 -1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.804 4.158 -1.963 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.586 1.359 -3.629 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.289 5.404 -3.968 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.994 1.642 -5.619 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.702 5.691 -5.955 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.131 4.760 -7.358 1.00 0.00 H new ATOM 339 N LYS A 26 -6.827 1.572 -0.644 1.00 0.00 N ATOM 340 CA LYS A 26 -6.035 1.501 0.579 1.00 0.00 C ATOM 341 C LYS A 26 -4.552 1.351 0.258 1.00 0.00 C ATOM 342 O LYS A 26 -3.698 1.909 0.950 1.00 0.00 O ATOM 343 CB LYS A 26 -6.502 0.328 1.444 1.00 0.00 C ATOM 344 CG LYS A 26 -7.891 0.518 2.029 1.00 0.00 C ATOM 345 CD LYS A 26 -7.836 1.200 3.386 1.00 0.00 C ATOM 346 CE LYS A 26 -7.372 2.643 3.266 1.00 0.00 C ATOM 347 NZ LYS A 26 -5.891 2.761 3.379 1.00 0.00 N ATOM 0 H LYS A 26 -7.450 0.778 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.177 2.431 1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.491 -0.582 0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.791 0.182 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.496 1.114 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.381 -0.451 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.822 1.171 3.849 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.160 0.653 4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.697 3.050 2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.844 3.242 4.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.646 3.206 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.463 1.815 3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.529 3.345 2.598 1.00 0.00 H new ATOM 361 N LEU A 27 -4.251 0.598 -0.793 1.00 0.00 N ATOM 362 CA LEU A 27 -2.869 0.377 -1.206 1.00 0.00 C ATOM 363 C LEU A 27 -2.208 1.688 -1.618 1.00 0.00 C ATOM 364 O LEU A 27 -1.188 2.083 -1.054 1.00 0.00 O ATOM 365 CB LEU A 27 -2.816 -0.621 -2.365 1.00 0.00 C ATOM 366 CG LEU A 27 -1.437 -0.864 -2.978 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.498 -1.480 -1.953 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.549 -1.757 -4.205 1.00 0.00 C ATOM 0 H LEU A 27 -4.945 0.130 -1.376 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.322 -0.033 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.209 -1.575 -2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.484 -0.270 -3.151 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.024 0.096 -3.288 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.479 -1.646 -2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.393 -0.805 -1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.906 -2.432 -1.612 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.558 -1.919 -4.629 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.983 -2.715 -3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.187 -1.277 -4.947 1.00 0.00 H new ATOM 380 N GLN A 28 -2.796 2.358 -2.604 1.00 0.00 N ATOM 381 CA GLN A 28 -2.264 3.625 -3.089 1.00 0.00 C ATOM 382 C GLN A 28 -1.768 4.486 -1.933 1.00 0.00 C ATOM 383 O GLN A 28 -0.662 5.025 -1.977 1.00 0.00 O ATOM 384 CB GLN A 28 -3.332 4.381 -3.881 1.00 0.00 C ATOM 385 CG GLN A 28 -3.817 3.636 -5.114 1.00 0.00 C ATOM 386 CD GLN A 28 -4.454 4.554 -6.138 1.00 0.00 C ATOM 387 OE1 GLN A 28 -4.853 5.675 -5.821 1.00 0.00 O ATOM 388 NE2 GLN A 28 -4.554 4.083 -7.376 1.00 0.00 N ATOM 0 H GLN A 28 -3.641 2.044 -3.082 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.420 3.408 -3.744 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.183 4.580 -3.229 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.930 5.348 -4.185 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.977 3.114 -5.572 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.539 2.876 -4.814 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.210 3.148 -7.595 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.974 4.656 -8.107 1.00 0.00 H new ATOM 397 N ALA A 29 -2.592 4.611 -0.898 1.00 0.00 N ATOM 398 CA ALA A 29 -2.236 5.406 0.271 1.00 0.00 C ATOM 399 C ALA A 29 -1.035 4.807 0.996 1.00 0.00 C ATOM 400 O ALA A 29 -0.184 5.532 1.512 1.00 0.00 O ATOM 401 CB ALA A 29 -3.424 5.516 1.216 1.00 0.00 C ATOM 0 H ALA A 29 -3.511 4.172 -0.845 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.962 6.405 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.144 6.112 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.256 5.995 0.700 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.724 4.520 1.541 1.00 0.00 H new ATOM 407 N HIS A 30 -0.973 3.480 1.032 1.00 0.00 N ATOM 408 CA HIS A 30 0.124 2.784 1.695 1.00 0.00 C ATOM 409 C HIS A 30 1.440 3.019 0.959 1.00 0.00 C ATOM 410 O HIS A 30 2.494 3.165 1.580 1.00 0.00 O ATOM 411 CB HIS A 30 -0.168 1.285 1.774 1.00 0.00 C ATOM 412 CG HIS A 30 1.058 0.445 1.960 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.607 0.179 3.196 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.840 -0.193 1.058 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.676 -0.584 3.046 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.838 -0.824 1.758 1.00 0.00 N ATOM 0 H HIS A 30 -1.669 2.865 0.610 1.00 0.00 H new ATOM 0 HA HIS A 30 0.216 3.182 2.705 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.854 1.100 2.601 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.677 0.974 0.862 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.704 -0.204 -0.013 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.309 -0.949 3.841 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.584 -1.387 1.349 1.00 0.00 H new ATOM 424 N LEU A 31 1.372 3.054 -0.367 1.00 0.00 N ATOM 425 CA LEU A 31 2.559 3.271 -1.188 1.00 0.00 C ATOM 426 C LEU A 31 3.253 4.575 -0.808 1.00 0.00 C ATOM 427 O LEU A 31 4.402 4.811 -1.183 1.00 0.00 O ATOM 428 CB LEU A 31 2.180 3.295 -2.670 1.00 0.00 C ATOM 429 CG LEU A 31 1.377 2.096 -3.177 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.791 2.387 -4.550 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.250 0.850 -3.221 1.00 0.00 C ATOM 0 H LEU A 31 0.509 2.935 -0.897 1.00 0.00 H new ATOM 0 HA LEU A 31 3.250 2.448 -1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.604 4.200 -2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.095 3.369 -3.257 1.00 0.00 H new ATOM 0 HG LEU A 31 0.554 1.915 -2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.223 1.522 -4.894 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.132 3.253 -4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.597 2.595 -5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.662 0.007 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.093 1.020 -3.891 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.621 0.630 -2.220 1.00 0.00 H new ATOM 443 N LYS A 32 2.549 5.418 -0.061 1.00 0.00 N ATOM 444 CA LYS A 32 3.097 6.697 0.374 1.00 0.00 C ATOM 445 C LYS A 32 3.964 6.523 1.617 1.00 0.00 C ATOM 446 O LYS A 32 4.899 7.290 1.847 1.00 0.00 O ATOM 447 CB LYS A 32 1.967 7.688 0.661 1.00 0.00 C ATOM 448 CG LYS A 32 1.029 7.899 -0.514 1.00 0.00 C ATOM 449 CD LYS A 32 -0.167 8.752 -0.127 1.00 0.00 C ATOM 450 CE LYS A 32 0.163 10.235 -0.190 1.00 0.00 C ATOM 451 NZ LYS A 32 0.200 10.737 -1.591 1.00 0.00 N ATOM 0 H LYS A 32 1.596 5.238 0.256 1.00 0.00 H new ATOM 0 HA LYS A 32 3.720 7.089 -0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.391 7.332 1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.400 8.647 0.946 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.569 8.378 -1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.684 6.933 -0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.001 8.535 -0.794 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.489 8.492 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.579 10.796 0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.128 10.413 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.293 11.773 -1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.012 10.319 -2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.679 10.471 -2.079 1.00 0.00 H new ATOM 465 N VAL A 33 3.648 5.509 2.416 1.00 0.00 N ATOM 466 CA VAL A 33 4.399 5.233 3.635 1.00 0.00 C ATOM 467 C VAL A 33 5.895 5.151 3.352 1.00 0.00 C ATOM 468 O VAL A 33 6.718 5.451 4.217 1.00 0.00 O ATOM 469 CB VAL A 33 3.939 3.918 4.292 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.421 3.831 4.308 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.542 2.722 3.569 1.00 0.00 C ATOM 0 H VAL A 33 2.877 4.865 2.241 1.00 0.00 H new ATOM 0 HA VAL A 33 4.206 6.059 4.319 1.00 0.00 H new ATOM 0 HB VAL A 33 4.290 3.906 5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.115 2.895 4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.014 4.669 4.874 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.044 3.866 3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.207 1.801 4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.222 2.728 2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.630 2.779 3.615 1.00 0.00 H new ATOM 481 N HIS A 34 6.239 4.743 2.135 1.00 0.00 N ATOM 482 CA HIS A 34 7.637 4.622 1.736 1.00 0.00 C ATOM 483 C HIS A 34 8.191 5.970 1.284 1.00 0.00 C ATOM 484 O HIS A 34 9.289 6.366 1.678 1.00 0.00 O ATOM 485 CB HIS A 34 7.783 3.595 0.613 1.00 0.00 C ATOM 486 CG HIS A 34 7.059 2.311 0.878 1.00 0.00 C ATOM 487 ND1 HIS A 34 5.905 1.823 0.366 1.00 0.00 N flip ATOM 488 CD2 HIS A 34 7.512 1.361 1.769 1.00 0.00 C flip ATOM 489 CE1 HIS A 34 5.685 0.599 0.948 1.00 0.00 C flip ATOM 490 NE2 HIS A 34 6.670 0.343 1.791 1.00 0.00 N flip ATOM 0 H HIS A 34 5.569 4.491 1.408 1.00 0.00 H new ATOM 0 HA HIS A 34 8.208 4.285 2.601 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.410 4.028 -0.315 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.841 3.381 0.462 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.415 1.437 2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.844 -0.049 0.749 1.00 0.00 H new ATOM 0 HE2 HIS A 34 6.764 -0.497 2.361 1.00 0.00 H new