USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 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 24 LYS NZ :NH3+ -130:sc= 0.198 (180deg=0) USER MOD Set 1.2: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot 157:sc= 0.513 USER MOD Set 2.2: A 14 THR OG1 : rot -160:sc= 0 USER MOD Set 2.3: A 17 CYS SG : rot 158:sc= 0.656 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.363 K(o=2,f=-4.6) USER MOD Set 2.5: A 34 HIS : no HE2:sc= 0.514 K(o=2,f=-3.7) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.15) 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 160:sc= -0.156 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 -3.967 -5.821 -7.094 1.00 0.00 N ATOM 88 CA LEU A 9 -3.663 -4.893 -5.998 1.00 0.00 C ATOM 89 C LEU A 9 -2.899 -3.643 -6.468 1.00 0.00 C ATOM 90 O LEU A 9 -2.235 -3.651 -7.509 1.00 0.00 O ATOM 91 CB LEU A 9 -2.839 -5.612 -4.907 1.00 0.00 C ATOM 92 CG LEU A 9 -3.353 -6.978 -4.418 1.00 0.00 C ATOM 93 CD1 LEU A 9 -2.572 -7.408 -3.178 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.838 -6.977 -4.058 1.00 0.00 C ATOM 0 HA LEU A 9 -4.620 -4.561 -5.596 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.826 -5.749 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.771 -4.949 -4.044 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.209 -7.669 -5.249 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.938 -8.375 -2.835 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.513 -7.488 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.706 -6.668 -2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.132 -7.971 -3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.019 -6.256 -3.261 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.425 -6.703 -4.935 1.00 0.00 H new ATOM 106 N LEU A 10 -2.937 -2.589 -5.653 1.00 0.00 N ATOM 107 CA LEU A 10 -2.080 -1.407 -5.761 1.00 0.00 C ATOM 108 C LEU A 10 -0.729 -1.716 -5.084 1.00 0.00 C ATOM 109 O LEU A 10 -0.692 -2.484 -4.121 1.00 0.00 O ATOM 110 CB LEU A 10 -2.754 -0.196 -5.086 1.00 0.00 C ATOM 111 CG LEU A 10 -4.210 0.096 -5.497 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.739 1.274 -4.677 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.330 0.442 -6.982 1.00 0.00 C ATOM 0 H LEU A 10 -3.589 -2.532 -4.871 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.918 -1.162 -6.811 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.728 -0.348 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.155 0.690 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.792 -0.806 -5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.769 1.484 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.702 1.025 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.123 2.154 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.374 0.640 -7.226 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.732 1.327 -7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.970 -0.395 -7.581 1.00 0.00 H new ATOM 125 N LYS A 11 0.373 -1.132 -5.570 1.00 0.00 N ATOM 126 CA LYS A 11 1.738 -1.345 -5.044 1.00 0.00 C ATOM 127 C LYS A 11 2.337 -0.062 -4.457 1.00 0.00 C ATOM 128 O LYS A 11 2.066 1.038 -4.947 1.00 0.00 O ATOM 129 CB LYS A 11 2.673 -1.913 -6.132 1.00 0.00 C ATOM 130 CG LYS A 11 2.537 -3.425 -6.405 1.00 0.00 C ATOM 131 CD LYS A 11 1.277 -3.898 -7.145 1.00 0.00 C ATOM 132 CE LYS A 11 1.117 -3.215 -8.510 1.00 0.00 C ATOM 133 NZ LYS A 11 -0.029 -3.777 -9.269 1.00 0.00 N ATOM 0 H LYS A 11 0.346 -0.483 -6.357 1.00 0.00 H new ATOM 0 HA LYS A 11 1.651 -2.074 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.487 -1.376 -7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.704 -1.705 -5.845 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.406 -3.743 -6.982 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.581 -3.946 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.323 -4.978 -7.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.399 -3.693 -6.532 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.970 -2.144 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.033 -3.337 -9.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.172 -3.227 -10.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.169 -4.768 -9.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.888 -3.730 -8.685 1.00 0.00 H new ATOM 147 N CYS A 12 3.193 -0.215 -3.444 1.00 0.00 N ATOM 148 CA CYS A 12 3.985 0.865 -2.860 1.00 0.00 C ATOM 149 C CYS A 12 5.069 1.378 -3.848 1.00 0.00 C ATOM 150 O CYS A 12 5.774 0.559 -4.451 1.00 0.00 O ATOM 151 CB CYS A 12 4.576 0.334 -1.554 1.00 0.00 C ATOM 152 SG CYS A 12 5.381 1.679 -0.641 1.00 0.00 S ATOM 0 H CYS A 12 3.357 -1.117 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 12 3.362 1.735 -2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.789 -0.110 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.298 -0.455 -1.767 1.00 0.00 H new ATOM 0 HG CYS A 12 5.446 1.370 0.620 1.00 0.00 H new ATOM 157 N PRO A 13 5.220 2.707 -4.041 1.00 0.00 N ATOM 158 CA PRO A 13 6.181 3.291 -4.980 1.00 0.00 C ATOM 159 C PRO A 13 7.610 3.419 -4.414 1.00 0.00 C ATOM 160 O PRO A 13 8.546 3.667 -5.179 1.00 0.00 O ATOM 161 CB PRO A 13 5.594 4.666 -5.315 1.00 0.00 C ATOM 162 CG PRO A 13 4.923 5.079 -4.006 1.00 0.00 C ATOM 163 CD PRO A 13 4.382 3.753 -3.474 1.00 0.00 C ATOM 0 HA PRO A 13 6.305 2.648 -5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.368 5.374 -5.613 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.879 4.611 -6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.631 5.534 -3.314 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.127 5.805 -4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.416 3.729 -2.385 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.340 3.615 -3.764 1.00 0.00 H new ATOM 171 N THR A 14 7.800 3.291 -3.097 1.00 0.00 N ATOM 172 CA THR A 14 9.088 3.543 -2.421 1.00 0.00 C ATOM 173 C THR A 14 10.126 2.450 -2.713 1.00 0.00 C ATOM 174 O THR A 14 9.806 1.259 -2.750 1.00 0.00 O ATOM 175 CB THR A 14 8.881 3.717 -0.905 1.00 0.00 C ATOM 176 OG1 THR A 14 7.906 4.712 -0.657 1.00 0.00 O ATOM 177 CG2 THR A 14 10.147 4.148 -0.163 1.00 0.00 C ATOM 0 H THR A 14 7.058 3.006 -2.458 1.00 0.00 H new ATOM 0 HA THR A 14 9.487 4.472 -2.827 1.00 0.00 H new ATOM 0 HB THR A 14 8.574 2.737 -0.541 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.001 5.042 0.261 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.928 4.251 0.900 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.924 3.396 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.492 5.104 -0.557 1.00 0.00 H new ATOM 185 N ASP A 15 11.390 2.841 -2.907 1.00 0.00 N ATOM 186 CA ASP A 15 12.498 1.919 -3.192 1.00 0.00 C ATOM 187 C ASP A 15 12.766 0.937 -2.030 1.00 0.00 C ATOM 188 O ASP A 15 12.758 1.319 -0.857 1.00 0.00 O ATOM 189 CB ASP A 15 13.756 2.728 -3.543 1.00 0.00 C ATOM 190 CG ASP A 15 14.943 1.823 -3.911 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.804 0.991 -4.838 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.019 1.938 -3.274 1.00 0.00 O ATOM 0 H ASP A 15 11.677 3.819 -2.870 1.00 0.00 H new ATOM 0 HA ASP A 15 12.215 1.303 -4.045 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.537 3.394 -4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.030 3.357 -2.696 1.00 0.00 H new ATOM 197 N GLY A 16 13.000 -0.338 -2.359 1.00 0.00 N ATOM 198 CA GLY A 16 13.232 -1.425 -1.396 1.00 0.00 C ATOM 199 C GLY A 16 11.978 -1.959 -0.677 1.00 0.00 C ATOM 200 O GLY A 16 12.072 -2.962 0.037 1.00 0.00 O ATOM 0 H GLY A 16 13.035 -0.653 -3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.709 -2.254 -1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.938 -1.074 -0.643 1.00 0.00 H new ATOM 204 N CYS A 17 10.813 -1.331 -0.874 1.00 0.00 N ATOM 205 CA CYS A 17 9.518 -1.764 -0.345 1.00 0.00 C ATOM 206 C CYS A 17 8.851 -2.814 -1.264 1.00 0.00 C ATOM 207 O CYS A 17 9.077 -2.844 -2.478 1.00 0.00 O ATOM 208 CB CYS A 17 8.666 -0.510 -0.117 1.00 0.00 C ATOM 209 SG CYS A 17 7.279 -0.882 0.999 1.00 0.00 S ATOM 0 H CYS A 17 10.746 -0.476 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 17 9.639 -2.278 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.281 0.283 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.286 -0.142 -1.070 1.00 0.00 H new ATOM 0 HG CYS A 17 6.859 0.218 1.551 1.00 0.00 H new ATOM 214 N ASP A 18 8.031 -3.682 -0.671 1.00 0.00 N ATOM 215 CA ASP A 18 7.330 -4.799 -1.329 1.00 0.00 C ATOM 216 C ASP A 18 5.821 -4.863 -1.001 1.00 0.00 C ATOM 217 O ASP A 18 5.142 -5.836 -1.344 1.00 0.00 O ATOM 218 CB ASP A 18 8.051 -6.125 -1.020 1.00 0.00 C ATOM 219 CG ASP A 18 7.743 -6.701 0.379 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.775 -5.947 1.382 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.496 -7.926 0.485 1.00 0.00 O ATOM 0 H ASP A 18 7.824 -3.628 0.326 1.00 0.00 H new ATOM 0 HA ASP A 18 7.371 -4.619 -2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.772 -6.862 -1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.126 -5.970 -1.108 1.00 0.00 H new ATOM 226 N TYR A 19 5.288 -3.837 -0.332 1.00 0.00 N ATOM 227 CA TYR A 19 3.894 -3.766 0.113 1.00 0.00 C ATOM 228 C TYR A 19 2.893 -3.629 -1.050 1.00 0.00 C ATOM 229 O TYR A 19 3.122 -2.887 -2.013 1.00 0.00 O ATOM 230 CB TYR A 19 3.763 -2.613 1.115 1.00 0.00 C ATOM 231 CG TYR A 19 2.351 -2.350 1.612 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.859 -3.050 2.732 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.532 -1.404 0.962 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.559 -2.796 3.212 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.235 -1.146 1.443 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.257 -1.837 2.569 1.00 0.00 C ATOM 237 OH TYR A 19 -1.509 -1.574 3.031 1.00 0.00 O ATOM 0 H TYR A 19 5.829 -3.010 -0.078 1.00 0.00 H new ATOM 0 HA TYR A 19 3.637 -4.709 0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.401 -2.824 1.974 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.144 -1.703 0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.481 -3.784 3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.900 -0.877 0.094 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.186 -3.334 4.071 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.387 -0.415 0.947 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.927 -0.888 2.470 1.00 0.00 H new ATOM 247 N SER A 20 1.752 -4.316 -0.926 1.00 0.00 N ATOM 248 CA SER A 20 0.601 -4.216 -1.834 1.00 0.00 C ATOM 249 C SER A 20 -0.739 -4.367 -1.100 1.00 0.00 C ATOM 250 O SER A 20 -0.828 -5.029 -0.060 1.00 0.00 O ATOM 251 CB SER A 20 0.706 -5.230 -2.984 1.00 0.00 C ATOM 252 OG SER A 20 0.910 -6.553 -2.512 1.00 0.00 O ATOM 0 H SER A 20 1.598 -4.979 -0.166 1.00 0.00 H new ATOM 0 HA SER A 20 0.627 -3.212 -2.257 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.205 -5.195 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.529 -4.949 -3.641 1.00 0.00 H new ATOM 0 HG SER A 20 0.970 -7.167 -3.274 1.00 0.00 H new ATOM 258 N THR A 21 -1.789 -3.727 -1.625 1.00 0.00 N ATOM 259 CA THR A 21 -3.133 -3.665 -1.017 1.00 0.00 C ATOM 260 C THR A 21 -4.211 -3.332 -2.061 1.00 0.00 C ATOM 261 O THR A 21 -3.917 -2.600 -3.009 1.00 0.00 O ATOM 262 CB THR A 21 -3.151 -2.620 0.112 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.423 -2.556 0.715 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.812 -1.199 -0.337 1.00 0.00 C ATOM 0 H THR A 21 -1.731 -3.222 -2.509 1.00 0.00 H new ATOM 0 HA THR A 21 -3.360 -4.648 -0.606 1.00 0.00 H new ATOM 0 HB THR A 21 -2.380 -2.961 0.803 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.344 -2.149 1.603 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.848 -0.528 0.521 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.811 -1.183 -0.769 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.535 -0.871 -1.084 1.00 0.00 H new ATOM 272 N PRO A 22 -5.460 -3.824 -1.944 1.00 0.00 N ATOM 273 CA PRO A 22 -6.529 -3.477 -2.883 1.00 0.00 C ATOM 274 C PRO A 22 -7.148 -2.084 -2.634 1.00 0.00 C ATOM 275 O PRO A 22 -7.949 -1.629 -3.451 1.00 0.00 O ATOM 276 CB PRO A 22 -7.556 -4.600 -2.735 1.00 0.00 C ATOM 277 CG PRO A 22 -7.425 -4.993 -1.263 1.00 0.00 C ATOM 278 CD PRO A 22 -5.934 -4.815 -0.982 1.00 0.00 C ATOM 0 HA PRO A 22 -6.142 -3.398 -3.899 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.564 -4.260 -2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.337 -5.437 -3.397 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.034 -4.356 -0.621 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.747 -6.020 -1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.767 -4.477 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.400 -5.758 -1.097 1.00 0.00 H new ATOM 286 N ASP A 23 -6.812 -1.403 -1.528 1.00 0.00 N ATOM 287 CA ASP A 23 -7.444 -0.141 -1.108 1.00 0.00 C ATOM 288 C ASP A 23 -6.486 1.067 -1.172 1.00 0.00 C ATOM 289 O ASP A 23 -5.392 1.041 -0.598 1.00 0.00 O ATOM 290 CB ASP A 23 -7.999 -0.301 0.312 1.00 0.00 C ATOM 291 CG ASP A 23 -9.071 0.748 0.622 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.709 1.941 0.707 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.262 0.383 0.765 1.00 0.00 O ATOM 0 H ASP A 23 -6.082 -1.718 -0.889 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.250 0.068 -1.811 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.422 -1.299 0.427 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.186 -0.214 1.033 1.00 0.00 H new ATOM 298 N LYS A 24 -6.911 2.166 -1.811 1.00 0.00 N ATOM 299 CA LYS A 24 -6.107 3.398 -1.918 1.00 0.00 C ATOM 300 C LYS A 24 -5.860 4.095 -0.574 1.00 0.00 C ATOM 301 O LYS A 24 -4.793 4.676 -0.382 1.00 0.00 O ATOM 302 CB LYS A 24 -6.717 4.353 -2.960 1.00 0.00 C ATOM 303 CG LYS A 24 -8.072 4.966 -2.558 1.00 0.00 C ATOM 304 CD LYS A 24 -8.567 5.927 -3.649 1.00 0.00 C ATOM 305 CE LYS A 24 -9.852 6.669 -3.257 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.035 5.772 -3.176 1.00 0.00 N ATOM 0 H LYS A 24 -7.820 2.229 -2.269 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.118 3.095 -2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.010 5.161 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.842 3.813 -3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.805 4.174 -2.401 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.972 5.499 -1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.785 6.655 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.744 5.366 -4.567 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.705 7.156 -2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.048 7.456 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.819 6.182 -3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.791 4.840 -3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.323 5.666 -2.182 1.00 0.00 H new ATOM 320 N TYR A 25 -6.791 4.010 0.377 1.00 0.00 N ATOM 321 CA TYR A 25 -6.644 4.622 1.703 1.00 0.00 C ATOM 322 C TYR A 25 -5.713 3.795 2.602 1.00 0.00 C ATOM 323 O TYR A 25 -4.917 4.370 3.349 1.00 0.00 O ATOM 324 CB TYR A 25 -8.019 4.824 2.350 1.00 0.00 C ATOM 325 CG TYR A 25 -9.022 5.604 1.512 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.774 6.951 1.177 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.215 4.987 1.084 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.722 7.684 0.436 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.166 5.716 0.347 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.927 7.069 0.028 1.00 0.00 C ATOM 331 OH TYR A 25 -11.846 7.761 -0.701 1.00 0.00 O ATOM 0 H TYR A 25 -7.673 3.513 0.251 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.180 5.600 1.579 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.443 3.846 2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.883 5.341 3.300 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.854 7.423 1.490 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.400 3.950 1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.528 8.715 0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.080 5.239 0.025 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.613 7.182 -0.895 1.00 0.00 H new ATOM 341 N LYS A 26 -5.728 2.459 2.471 1.00 0.00 N ATOM 342 CA LYS A 26 -4.738 1.573 3.116 1.00 0.00 C ATOM 343 C LYS A 26 -3.330 1.828 2.567 1.00 0.00 C ATOM 344 O LYS A 26 -2.376 1.887 3.342 1.00 0.00 O ATOM 345 CB LYS A 26 -5.122 0.094 2.947 1.00 0.00 C ATOM 346 CG LYS A 26 -6.457 -0.273 3.620 1.00 0.00 C ATOM 347 CD LYS A 26 -6.748 -1.775 3.498 1.00 0.00 C ATOM 348 CE LYS A 26 -8.103 -2.101 4.141 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.407 -3.554 4.074 1.00 0.00 N ATOM 0 H LYS A 26 -6.424 1.961 1.917 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.736 1.803 4.181 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.184 -0.138 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.330 -0.529 3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.426 0.009 4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.266 0.295 3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.754 -2.069 2.448 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.958 -2.348 3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.099 -1.777 5.182 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.890 -1.541 3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.330 -3.736 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.435 -3.857 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.669 -4.087 4.578 1.00 0.00 H new ATOM 363 N LEU A 27 -3.202 2.074 1.258 1.00 0.00 N ATOM 364 CA LEU A 27 -1.927 2.457 0.643 1.00 0.00 C ATOM 365 C LEU A 27 -1.432 3.815 1.154 1.00 0.00 C ATOM 366 O LEU A 27 -0.282 3.905 1.568 1.00 0.00 O ATOM 367 CB LEU A 27 -2.052 2.436 -0.888 1.00 0.00 C ATOM 368 CG LEU A 27 -0.734 2.733 -1.629 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.373 1.726 -1.300 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.976 2.685 -3.136 1.00 0.00 C ATOM 0 H LEU A 27 -3.977 2.013 0.598 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.174 1.725 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.419 1.458 -1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.800 3.168 -1.191 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.408 3.720 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.277 1.986 -1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.580 1.750 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.050 0.725 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.044 2.895 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.335 1.694 -3.416 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.722 3.431 -3.409 1.00 0.00 H new ATOM 382 N GLN A 28 -2.279 4.850 1.205 1.00 0.00 N ATOM 383 CA GLN A 28 -1.918 6.159 1.778 1.00 0.00 C ATOM 384 C GLN A 28 -1.456 6.045 3.240 1.00 0.00 C ATOM 385 O GLN A 28 -0.427 6.610 3.615 1.00 0.00 O ATOM 386 CB GLN A 28 -3.119 7.113 1.688 1.00 0.00 C ATOM 387 CG GLN A 28 -3.383 7.625 0.264 1.00 0.00 C ATOM 388 CD GLN A 28 -2.387 8.679 -0.231 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.498 9.147 0.471 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.498 9.103 -1.472 1.00 0.00 N ATOM 0 H GLN A 28 -3.235 4.807 0.851 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.082 6.552 1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.009 6.601 2.053 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.948 7.964 2.347 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.366 6.778 -0.421 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.387 8.047 0.224 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.230 8.728 -2.075 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.852 9.806 -1.830 1.00 0.00 H new ATOM 399 N ALA A 29 -2.163 5.252 4.050 1.00 0.00 N ATOM 400 CA ALA A 29 -1.759 4.933 5.422 1.00 0.00 C ATOM 401 C ALA A 29 -0.407 4.184 5.501 1.00 0.00 C ATOM 402 O ALA A 29 0.323 4.348 6.481 1.00 0.00 O ATOM 403 CB ALA A 29 -2.889 4.138 6.089 1.00 0.00 C ATOM 0 H ALA A 29 -3.039 4.810 3.770 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.594 5.867 5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.606 3.891 7.112 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.799 4.738 6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.066 3.219 5.530 1.00 0.00 H new ATOM 409 N HIS A 30 -0.031 3.420 4.466 1.00 0.00 N ATOM 410 CA HIS A 30 1.297 2.808 4.348 1.00 0.00 C ATOM 411 C HIS A 30 2.372 3.790 3.841 1.00 0.00 C ATOM 412 O HIS A 30 3.501 3.732 4.320 1.00 0.00 O ATOM 413 CB HIS A 30 1.207 1.548 3.474 1.00 0.00 C ATOM 414 CG HIS A 30 2.557 0.930 3.229 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.261 0.124 4.093 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.367 1.177 2.156 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.469 -0.108 3.563 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.599 0.528 2.373 1.00 0.00 N ATOM 0 H HIS A 30 -0.647 3.208 3.681 1.00 0.00 H new ATOM 0 HA HIS A 30 1.623 2.522 5.348 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.557 0.818 3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.747 1.802 2.519 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.921 -0.236 4.985 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.107 1.768 1.290 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.234 -0.718 4.021 1.00 0.00 H new ATOM 426 N LEU A 31 2.066 4.739 2.942 1.00 0.00 N ATOM 427 CA LEU A 31 3.046 5.758 2.509 1.00 0.00 C ATOM 428 C LEU A 31 3.568 6.585 3.699 1.00 0.00 C ATOM 429 O LEU A 31 4.755 6.912 3.754 1.00 0.00 O ATOM 430 CB LEU A 31 2.457 6.703 1.443 1.00 0.00 C ATOM 431 CG LEU A 31 1.943 6.071 0.136 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.580 7.169 -0.863 1.00 0.00 C ATOM 433 CD2 LEU A 31 2.953 5.136 -0.527 1.00 0.00 C ATOM 0 H LEU A 31 1.151 4.825 2.500 1.00 0.00 H new ATOM 0 HA LEU A 31 3.880 5.213 2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.632 7.251 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.221 7.436 1.184 1.00 0.00 H new ATOM 0 HG LEU A 31 1.072 5.476 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.217 6.716 -1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.801 7.803 -0.439 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.462 7.772 -1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.524 4.727 -1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.859 5.691 -0.768 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.197 4.322 0.155 1.00 0.00 H new ATOM 445 N LYS A 32 2.712 6.833 4.701 1.00 0.00 N ATOM 446 CA LYS A 32 3.064 7.497 5.971 1.00 0.00 C ATOM 447 C LYS A 32 4.081 6.724 6.834 1.00 0.00 C ATOM 448 O LYS A 32 4.637 7.296 7.772 1.00 0.00 O ATOM 449 CB LYS A 32 1.780 7.804 6.763 1.00 0.00 C ATOM 450 CG LYS A 32 0.919 8.875 6.072 1.00 0.00 C ATOM 451 CD LYS A 32 -0.367 9.148 6.863 1.00 0.00 C ATOM 452 CE LYS A 32 -1.203 10.213 6.145 1.00 0.00 C ATOM 453 NZ LYS A 32 -2.445 10.533 6.898 1.00 0.00 N ATOM 0 H LYS A 32 1.727 6.571 4.652 1.00 0.00 H new ATOM 0 HA LYS A 32 3.573 8.424 5.708 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.198 6.890 6.878 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.044 8.142 7.765 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.491 9.797 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.666 8.547 5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.943 8.229 6.966 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.121 9.484 7.870 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.609 11.119 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.463 9.861 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.986 11.257 6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.023 9.674 6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.196 10.893 7.842 1.00 0.00 H new ATOM 467 N VAL A 33 4.378 5.458 6.514 1.00 0.00 N ATOM 468 CA VAL A 33 5.465 4.677 7.141 1.00 0.00 C ATOM 469 C VAL A 33 6.853 5.082 6.615 1.00 0.00 C ATOM 470 O VAL A 33 7.851 4.911 7.315 1.00 0.00 O ATOM 471 CB VAL A 33 5.193 3.157 6.995 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.971 2.451 5.873 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.498 2.422 8.300 1.00 0.00 C ATOM 0 H VAL A 33 3.866 4.936 5.803 1.00 0.00 H new ATOM 0 HA VAL A 33 5.476 4.910 8.206 1.00 0.00 H new ATOM 0 HB VAL A 33 4.136 3.109 6.733 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.708 1.393 5.858 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.716 2.902 4.914 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.041 2.556 6.051 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.300 1.358 8.173 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.546 2.567 8.563 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.866 2.816 9.096 1.00 0.00 H new ATOM 483 N HIS A 34 6.918 5.646 5.403 1.00 0.00 N ATOM 484 CA HIS A 34 8.156 6.046 4.719 1.00 0.00 C ATOM 485 C HIS A 34 8.513 7.536 4.900 1.00 0.00 C ATOM 486 O HIS A 34 9.665 7.920 4.693 1.00 0.00 O ATOM 487 CB HIS A 34 8.038 5.690 3.229 1.00 0.00 C ATOM 488 CG HIS A 34 7.861 4.215 2.954 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.754 3.220 3.274 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.822 3.627 2.285 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.278 2.056 2.811 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.089 2.242 2.190 1.00 0.00 N ATOM 0 H HIS A 34 6.083 5.844 4.852 1.00 0.00 H new ATOM 0 HA HIS A 34 8.976 5.495 5.180 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.192 6.231 2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.932 6.039 2.712 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.631 3.346 3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.950 4.133 1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.774 1.102 2.918 1.00 0.00 H new