USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 177 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 19 CYS SG : rot 160:sc= 0.129 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.479 X(o=-0.35,f=0.13) USER MOD Set 2.1: A 12 CYS SG : rot 168:sc= 0.888 USER MOD Set 2.2: A 15 CYS SG : rot -45:sc= -0.651 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.04 K(o=-2.5,f=-4.1) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -0.727 K(o=-2.5,f=-3.8) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 24:sc= 0.17 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= -1.14 (180deg=-1.17) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.883 -2.738 1.754 1.00 0.00 N ATOM 124 CA ALA A 11 4.750 -2.759 0.837 1.00 0.00 C ATOM 125 C ALA A 11 3.483 -3.232 1.541 1.00 0.00 C ATOM 126 O ALA A 11 3.495 -4.232 2.259 1.00 0.00 O ATOM 127 CB ALA A 11 5.055 -3.650 -0.359 1.00 0.00 C ATOM 0 HA ALA A 11 4.581 -1.742 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.200 -3.656 -1.035 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.930 -3.267 -0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.253 -4.665 -0.015 1.00 0.00 H new ATOM 133 N CYS A 12 2.389 -2.506 1.331 1.00 0.00 N ATOM 134 CA CYS A 12 1.113 -2.850 1.946 1.00 0.00 C ATOM 135 C CYS A 12 0.815 -4.338 1.786 1.00 0.00 C ATOM 136 O CYS A 12 0.972 -4.900 0.702 1.00 0.00 O ATOM 137 CB CYS A 12 -0.015 -2.023 1.326 1.00 0.00 C ATOM 138 SG CYS A 12 -1.681 -2.495 1.893 1.00 0.00 S ATOM 0 H CYS A 12 2.361 -1.676 0.739 1.00 0.00 H new ATOM 0 HA CYS A 12 1.178 -2.623 3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.151 -0.971 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.030 -2.122 0.241 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.538 -1.592 1.520 1.00 0.00 H new ATOM 143 N ASP A 13 0.385 -4.970 2.872 1.00 0.00 N ATOM 144 CA ASP A 13 0.063 -6.392 2.853 1.00 0.00 C ATOM 145 C ASP A 13 -1.356 -6.622 2.342 1.00 0.00 C ATOM 146 O ASP A 13 -1.581 -7.443 1.452 1.00 0.00 O ATOM 147 CB ASP A 13 0.218 -6.991 4.252 1.00 0.00 C ATOM 148 CG ASP A 13 1.592 -6.739 4.841 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.879 -5.578 5.203 1.00 0.00 O ATOM 150 OD2 ASP A 13 2.380 -7.702 4.940 1.00 0.00 O ATOM 0 H ASP A 13 0.251 -4.520 3.777 1.00 0.00 H new ATOM 0 HA ASP A 13 0.758 -6.887 2.175 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.540 -6.568 4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.037 -8.065 4.206 1.00 0.00 H new ATOM 155 N TYR A 14 -2.309 -5.893 2.911 1.00 0.00 N ATOM 156 CA TYR A 14 -3.707 -6.019 2.516 1.00 0.00 C ATOM 157 C TYR A 14 -3.839 -6.101 0.998 1.00 0.00 C ATOM 158 O TYR A 14 -4.572 -6.938 0.471 1.00 0.00 O ATOM 159 CB TYR A 14 -4.518 -4.836 3.047 1.00 0.00 C ATOM 160 CG TYR A 14 -4.480 -4.702 4.552 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.286 -5.495 5.360 1.00 0.00 C ATOM 162 CD2 TYR A 14 -3.637 -3.784 5.167 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.255 -5.375 6.736 1.00 0.00 C ATOM 164 CE2 TYR A 14 -3.599 -3.658 6.542 1.00 0.00 C ATOM 165 CZ TYR A 14 -4.410 -4.456 7.322 1.00 0.00 C ATOM 166 OH TYR A 14 -4.375 -4.335 8.692 1.00 0.00 O ATOM 0 H TYR A 14 -2.139 -5.208 3.648 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.098 -6.941 2.947 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.140 -3.917 2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.554 -4.944 2.726 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.948 -6.217 4.905 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.000 -3.158 4.559 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.889 -5.998 7.350 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.938 -2.939 7.004 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.727 -3.644 8.943 1.00 0.00 H new ATOM 176 N CYS A 15 -3.122 -5.226 0.301 1.00 0.00 N ATOM 177 CA CYS A 15 -3.157 -5.197 -1.156 1.00 0.00 C ATOM 178 C CYS A 15 -1.750 -5.056 -1.731 1.00 0.00 C ATOM 179 O CYS A 15 -0.801 -4.752 -1.009 1.00 0.00 O ATOM 180 CB CYS A 15 -4.037 -4.045 -1.644 1.00 0.00 C ATOM 181 SG CYS A 15 -3.248 -2.407 -1.530 1.00 0.00 S ATOM 0 H CYS A 15 -2.510 -4.527 0.722 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.580 -6.140 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.317 -4.230 -2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.958 -4.034 -1.062 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.656 -2.290 -0.378 1.00 0.00 H new ATOM 186 N SER A 16 -1.625 -5.278 -3.036 1.00 0.00 N ATOM 187 CA SER A 16 -0.334 -5.179 -3.708 1.00 0.00 C ATOM 188 C SER A 16 -0.025 -3.732 -4.079 1.00 0.00 C ATOM 189 O SER A 16 0.139 -3.402 -5.254 1.00 0.00 O ATOM 190 CB SER A 16 -0.321 -6.054 -4.962 1.00 0.00 C ATOM 191 OG SER A 16 0.999 -6.454 -5.291 1.00 0.00 O ATOM 0 H SER A 16 -2.401 -5.527 -3.649 1.00 0.00 H new ATOM 0 HA SER A 16 0.435 -5.531 -3.020 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.942 -6.935 -4.801 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.757 -5.505 -5.797 1.00 0.00 H new ATOM 0 HG SER A 16 0.980 -7.014 -6.095 1.00 0.00 H new ATOM 197 N PHE A 17 0.053 -2.872 -3.069 1.00 0.00 N ATOM 198 CA PHE A 17 0.341 -1.460 -3.289 1.00 0.00 C ATOM 199 C PHE A 17 1.806 -1.152 -2.995 1.00 0.00 C ATOM 200 O PHE A 17 2.435 -1.802 -2.159 1.00 0.00 O ATOM 201 CB PHE A 17 -0.560 -0.591 -2.409 1.00 0.00 C ATOM 202 CG PHE A 17 -0.199 0.867 -2.435 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.688 1.698 -3.431 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.630 1.406 -1.465 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.356 3.039 -3.457 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.965 2.747 -1.486 1.00 0.00 C ATOM 207 CZ PHE A 17 0.471 3.565 -2.483 1.00 0.00 C ATOM 0 H PHE A 17 -0.079 -3.128 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 17 0.143 -1.233 -4.337 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.594 -0.707 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.508 -0.952 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.335 1.293 -4.195 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.019 0.771 -0.683 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.743 3.676 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.612 3.155 -0.724 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.730 4.613 -2.501 1.00 0.00 H new ATOM 217 N THR A 18 2.346 -0.155 -3.690 1.00 0.00 N ATOM 218 CA THR A 18 3.737 0.239 -3.506 1.00 0.00 C ATOM 219 C THR A 18 3.929 1.725 -3.786 1.00 0.00 C ATOM 220 O THR A 18 3.445 2.245 -4.792 1.00 0.00 O ATOM 221 CB THR A 18 4.676 -0.570 -4.421 1.00 0.00 C ATOM 222 OG1 THR A 18 4.356 -0.319 -5.794 1.00 0.00 O ATOM 223 CG2 THR A 18 4.562 -2.059 -4.132 1.00 0.00 C ATOM 0 H THR A 18 1.841 0.394 -4.385 1.00 0.00 H new ATOM 0 HA THR A 18 3.989 0.033 -2.466 1.00 0.00 H new ATOM 0 HB THR A 18 5.701 -0.256 -4.224 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.909 0.550 -5.872 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.234 -2.610 -4.790 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.834 -2.250 -3.094 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.537 -2.386 -4.305 1.00 0.00 H new ATOM 231 N CYS A 19 4.639 2.404 -2.891 1.00 0.00 N ATOM 232 CA CYS A 19 4.895 3.832 -3.043 1.00 0.00 C ATOM 233 C CYS A 19 6.264 4.201 -2.482 1.00 0.00 C ATOM 234 O CYS A 19 6.958 3.362 -1.906 1.00 0.00 O ATOM 235 CB CYS A 19 3.806 4.644 -2.339 1.00 0.00 C ATOM 236 SG CYS A 19 3.546 6.291 -3.038 1.00 0.00 S ATOM 0 H CYS A 19 5.047 1.989 -2.053 1.00 0.00 H new ATOM 0 HA CYS A 19 4.883 4.067 -4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.868 4.090 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.067 4.745 -1.285 1.00 0.00 H new ATOM 0 HG CYS A 19 2.372 6.729 -2.691 1.00 0.00 H new ATOM 242 N LEU A 20 6.649 5.461 -2.655 1.00 0.00 N ATOM 243 CA LEU A 20 7.937 5.942 -2.168 1.00 0.00 C ATOM 244 C LEU A 20 7.795 6.576 -0.788 1.00 0.00 C ATOM 245 O LEU A 20 8.457 6.167 0.166 1.00 0.00 O ATOM 246 CB LEU A 20 8.529 6.955 -3.148 1.00 0.00 C ATOM 247 CG LEU A 20 10.051 7.102 -3.124 1.00 0.00 C ATOM 248 CD1 LEU A 20 10.707 5.999 -3.939 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.463 8.471 -3.647 1.00 0.00 C ATOM 0 H LEU A 20 6.087 6.168 -3.129 1.00 0.00 H new ATOM 0 HA LEU A 20 8.609 5.088 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.227 6.674 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.087 7.930 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 20 10.389 7.012 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.790 6.120 -3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.439 5.029 -3.520 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.363 6.056 -4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.549 8.558 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.112 8.589 -4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.023 9.247 -3.021 1.00 0.00 H new ATOM 261 N SER A 21 6.924 7.575 -0.688 1.00 0.00 N ATOM 262 CA SER A 21 6.696 8.267 0.575 1.00 0.00 C ATOM 263 C SER A 21 6.213 7.295 1.648 1.00 0.00 C ATOM 264 O SER A 21 5.065 6.849 1.628 1.00 0.00 O ATOM 265 CB SER A 21 5.671 9.388 0.389 1.00 0.00 C ATOM 266 OG SER A 21 5.661 10.260 1.507 1.00 0.00 O ATOM 0 H SER A 21 6.365 7.923 -1.467 1.00 0.00 H new ATOM 0 HA SER A 21 7.643 8.699 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.904 9.952 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.679 8.959 0.250 1.00 0.00 H new ATOM 0 HG SER A 21 4.999 10.969 1.363 1.00 0.00 H new ATOM 272 N LYS A 22 7.099 6.969 2.583 1.00 0.00 N ATOM 273 CA LYS A 22 6.765 6.050 3.666 1.00 0.00 C ATOM 274 C LYS A 22 5.411 6.396 4.276 1.00 0.00 C ATOM 275 O LYS A 22 4.568 5.523 4.476 1.00 0.00 O ATOM 276 CB LYS A 22 7.848 6.089 4.747 1.00 0.00 C ATOM 277 CG LYS A 22 7.487 5.307 5.998 1.00 0.00 C ATOM 278 CD LYS A 22 8.581 5.400 7.048 1.00 0.00 C ATOM 279 CE LYS A 22 8.038 5.132 8.443 1.00 0.00 C ATOM 280 NZ LYS A 22 8.807 5.863 9.488 1.00 0.00 N ATOM 0 H LYS A 22 8.054 7.327 2.613 1.00 0.00 H new ATOM 0 HA LYS A 22 6.710 5.044 3.251 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.775 5.691 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.040 7.127 5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.553 5.689 6.410 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.318 4.262 5.739 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.369 4.682 6.819 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.034 6.391 7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.990 5.430 8.488 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.074 4.062 8.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.406 5.654 10.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.802 5.561 9.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.751 6.886 9.308 1.00 0.00 H new ATOM 294 N GLY A 23 5.208 7.678 4.567 1.00 0.00 N ATOM 295 CA GLY A 23 3.953 8.116 5.150 1.00 0.00 C ATOM 296 C GLY A 23 2.750 7.632 4.366 1.00 0.00 C ATOM 297 O GLY A 23 1.743 7.227 4.948 1.00 0.00 O ATOM 0 H GLY A 23 5.890 8.420 4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.885 7.752 6.175 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.938 9.205 5.197 1.00 0.00 H new ATOM 301 N HIS A 24 2.852 7.674 3.042 1.00 0.00 N ATOM 302 CA HIS A 24 1.762 7.236 2.177 1.00 0.00 C ATOM 303 C HIS A 24 1.204 5.895 2.642 1.00 0.00 C ATOM 304 O HIS A 24 0.039 5.577 2.399 1.00 0.00 O ATOM 305 CB HIS A 24 2.243 7.127 0.730 1.00 0.00 C ATOM 306 CG HIS A 24 1.143 7.254 -0.279 1.00 0.00 C ATOM 307 ND1 HIS A 24 0.874 8.425 -0.955 1.00 0.00 N ATOM 308 CD2 HIS A 24 0.243 6.348 -0.726 1.00 0.00 C ATOM 309 CE1 HIS A 24 -0.145 8.234 -1.774 1.00 0.00 C ATOM 310 NE2 HIS A 24 -0.546 6.981 -1.654 1.00 0.00 N ATOM 0 H HIS A 24 3.678 8.007 2.544 1.00 0.00 H new ATOM 0 HA HIS A 24 0.967 7.979 2.233 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.987 7.902 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.741 6.167 0.593 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.161 5.318 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.577 8.976 -2.430 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.317 6.553 -2.167 1.00 0.00 H new ATOM 318 N LEU A 25 2.042 5.111 3.312 1.00 0.00 N ATOM 319 CA LEU A 25 1.633 3.803 3.811 1.00 0.00 C ATOM 320 C LEU A 25 0.505 3.937 4.830 1.00 0.00 C ATOM 321 O LEU A 25 -0.426 3.132 4.851 1.00 0.00 O ATOM 322 CB LEU A 25 2.824 3.082 4.444 1.00 0.00 C ATOM 323 CG LEU A 25 2.499 1.806 5.222 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.778 0.806 4.331 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.769 1.193 5.795 1.00 0.00 C ATOM 0 H LEU A 25 3.009 5.359 3.522 1.00 0.00 H new ATOM 0 HA LEU A 25 1.268 3.217 2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.533 2.832 3.655 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.328 3.776 5.117 1.00 0.00 H new ATOM 0 HG LEU A 25 1.839 2.066 6.049 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.555 -0.095 4.902 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.849 1.245 3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.413 0.550 3.483 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.519 0.286 6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.453 0.948 4.983 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.246 1.906 6.468 1.00 0.00 H new ATOM 337 N LYS A 26 0.594 4.961 5.672 1.00 0.00 N ATOM 338 CA LYS A 26 -0.419 5.204 6.692 1.00 0.00 C ATOM 339 C LYS A 26 -1.730 5.660 6.058 1.00 0.00 C ATOM 340 O LYS A 26 -2.770 5.024 6.233 1.00 0.00 O ATOM 341 CB LYS A 26 0.072 6.258 7.687 1.00 0.00 C ATOM 342 CG LYS A 26 1.421 5.931 8.302 1.00 0.00 C ATOM 343 CD LYS A 26 1.907 7.051 9.207 1.00 0.00 C ATOM 344 CE LYS A 26 3.351 6.835 9.635 1.00 0.00 C ATOM 345 NZ LYS A 26 4.290 6.922 8.482 1.00 0.00 N ATOM 0 H LYS A 26 1.358 5.637 5.668 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.597 4.268 7.222 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.137 7.221 7.181 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.665 6.365 8.483 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.347 5.006 8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.151 5.759 7.511 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.819 8.005 8.687 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.270 7.110 10.089 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.624 7.580 10.382 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.447 5.858 10.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.249 6.670 8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.985 6.265 7.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.292 7.893 8.109 1.00 0.00 H new ATOM 359 N VAL A 27 -1.673 6.764 5.320 1.00 0.00 N ATOM 360 CA VAL A 27 -2.855 7.303 4.658 1.00 0.00 C ATOM 361 C VAL A 27 -3.423 6.309 3.652 1.00 0.00 C ATOM 362 O VAL A 27 -4.624 6.300 3.382 1.00 0.00 O ATOM 363 CB VAL A 27 -2.539 8.626 3.934 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.686 8.369 2.701 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.824 9.350 3.563 1.00 0.00 C ATOM 0 H VAL A 27 -0.821 7.303 5.166 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.595 7.491 5.436 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.972 9.265 4.611 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.473 9.315 2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.750 7.896 2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.223 7.712 2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.582 10.282 3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.420 8.719 2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.393 9.568 4.467 1.00 0.00 H new ATOM 375 N HIS A 28 -2.551 5.472 3.099 1.00 0.00 N ATOM 376 CA HIS A 28 -2.965 4.471 2.122 1.00 0.00 C ATOM 377 C HIS A 28 -3.965 3.495 2.734 1.00 0.00 C ATOM 378 O HIS A 28 -4.970 3.150 2.113 1.00 0.00 O ATOM 379 CB HIS A 28 -1.749 3.709 1.594 1.00 0.00 C ATOM 380 CG HIS A 28 -2.100 2.428 0.902 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.486 2.367 -0.420 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.119 1.153 1.357 1.00 0.00 C ATOM 383 CE1 HIS A 28 -2.729 1.111 -0.749 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.514 0.354 0.312 1.00 0.00 N ATOM 0 H HIS A 28 -1.553 5.467 3.311 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.449 4.987 1.293 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.202 4.349 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.078 3.492 2.425 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.571 3.167 -1.047 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.870 0.825 2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.049 0.762 -1.720 1.00 0.00 H new ATOM 392 N ILE A 29 -3.682 3.054 3.955 1.00 0.00 N ATOM 393 CA ILE A 29 -4.557 2.119 4.651 1.00 0.00 C ATOM 394 C ILE A 29 -5.714 2.847 5.327 1.00 0.00 C ATOM 395 O ILE A 29 -6.794 2.285 5.506 1.00 0.00 O ATOM 396 CB ILE A 29 -3.786 1.308 5.710 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.624 0.554 5.060 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.721 0.341 6.420 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.695 -0.100 6.058 1.00 0.00 C ATOM 0 H ILE A 29 -2.854 3.329 4.483 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.951 1.436 3.898 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.379 1.998 6.449 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.025 -0.210 4.394 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.052 1.247 4.443 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.162 -0.225 7.165 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.518 0.900 6.911 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.155 -0.346 5.693 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.895 -0.616 5.527 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.266 0.662 6.709 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.254 -0.818 6.659 1.00 0.00 H new ATOM 411 N GLU A 30 -5.479 4.102 5.700 1.00 0.00 N ATOM 412 CA GLU A 30 -6.503 4.907 6.355 1.00 0.00 C ATOM 413 C GLU A 30 -7.543 5.391 5.348 1.00 0.00 C ATOM 414 O GLU A 30 -8.626 5.839 5.725 1.00 0.00 O ATOM 415 CB GLU A 30 -5.866 6.105 7.062 1.00 0.00 C ATOM 416 CG GLU A 30 -6.827 6.863 7.962 1.00 0.00 C ATOM 417 CD GLU A 30 -7.569 5.952 8.921 1.00 0.00 C ATOM 418 OE1 GLU A 30 -8.596 5.371 8.511 1.00 0.00 O ATOM 419 OE2 GLU A 30 -7.124 5.821 10.080 1.00 0.00 O ATOM 0 H GLU A 30 -4.590 4.582 5.560 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.003 4.281 7.094 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.022 5.758 7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.468 6.789 6.312 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.274 7.610 8.531 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.548 7.401 7.346 1.00 0.00 H new ATOM 426 N ARG A 31 -7.204 5.297 4.066 1.00 0.00 N ATOM 427 CA ARG A 31 -8.107 5.727 3.005 1.00 0.00 C ATOM 428 C ARG A 31 -8.668 4.525 2.249 1.00 0.00 C ATOM 429 O ARG A 31 -9.872 4.436 2.011 1.00 0.00 O ATOM 430 CB ARG A 31 -7.380 6.659 2.034 1.00 0.00 C ATOM 431 CG ARG A 31 -8.310 7.397 1.086 1.00 0.00 C ATOM 432 CD ARG A 31 -7.616 7.737 -0.224 1.00 0.00 C ATOM 433 NE ARG A 31 -8.558 7.823 -1.336 1.00 0.00 N ATOM 434 CZ ARG A 31 -9.434 8.811 -1.484 1.00 0.00 C ATOM 435 NH1 ARG A 31 -9.486 9.792 -0.594 1.00 0.00 N ATOM 436 NH2 ARG A 31 -10.258 8.818 -2.523 1.00 0.00 N ATOM 0 H ARG A 31 -6.312 4.927 3.737 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.936 6.266 3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.805 7.388 2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.667 6.077 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.188 6.783 0.885 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.663 8.313 1.560 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.090 8.686 -0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.864 6.979 -0.443 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.543 7.084 -2.038 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.853 9.789 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.159 10.550 -0.709 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.220 8.064 -3.209 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.930 9.577 -2.636 1.00 0.00 H new ATOM 450 N VAL A 32 -7.786 3.604 1.874 1.00 0.00 N ATOM 451 CA VAL A 32 -8.193 2.408 1.146 1.00 0.00 C ATOM 452 C VAL A 32 -8.911 1.425 2.063 1.00 0.00 C ATOM 453 O VAL A 32 -10.126 1.247 1.971 1.00 0.00 O ATOM 454 CB VAL A 32 -6.983 1.704 0.503 1.00 0.00 C ATOM 455 CG1 VAL A 32 -7.422 0.437 -0.214 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.265 2.646 -0.451 1.00 0.00 C ATOM 0 H VAL A 32 -6.785 3.663 2.062 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.875 2.732 0.360 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.286 1.422 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.554 -0.047 -0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.888 -0.242 0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.139 0.691 -0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.413 2.133 -0.896 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.951 2.960 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.916 3.521 0.096 1.00 0.00 H new ATOM 466 N HIS A 33 -8.152 0.787 2.949 1.00 0.00 N ATOM 467 CA HIS A 33 -8.717 -0.179 3.885 1.00 0.00 C ATOM 468 C HIS A 33 -9.112 0.499 5.193 1.00 0.00 C ATOM 469 O HIS A 33 -8.421 0.373 6.204 1.00 0.00 O ATOM 470 CB HIS A 33 -7.714 -1.300 4.160 1.00 0.00 C ATOM 471 CG HIS A 33 -6.799 -1.582 3.008 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.195 -2.276 1.885 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.501 -1.257 2.809 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.179 -2.368 1.046 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.139 -1.756 1.583 1.00 0.00 N ATOM 0 H HIS A 33 -7.145 0.921 3.038 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.612 -0.606 3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.116 -1.035 5.032 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -8.259 -2.210 4.412 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -8.127 -2.659 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.867 -0.707 3.489 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.196 -2.860 0.085 1.00 0.00 H new