USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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 13 CYS SG : rot 72:sc= 0.775 USER MOD Set 1.2: A 16 CYS SG : rot -39:sc= -0.843 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.84! K(o=-3!,f=-4.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.0683 K(o=-3,f=-5) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= -0.275 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0801 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -160:sc= -0.0636 (180deg=-0.476) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.416 9.834 -5.982 1.00 0.00 N ATOM 105 CA PRO A 10 0.327 9.634 -7.431 1.00 0.00 C ATOM 106 C PRO A 10 0.204 8.161 -7.807 1.00 0.00 C ATOM 107 O PRO A 10 -0.266 7.825 -8.894 1.00 0.00 O ATOM 108 CB PRO A 10 1.646 10.210 -7.951 1.00 0.00 C ATOM 109 CG PRO A 10 2.587 10.098 -6.801 1.00 0.00 C ATOM 110 CD PRO A 10 1.753 10.286 -5.564 1.00 0.00 C ATOM 0 HA PRO A 10 -0.558 10.110 -7.854 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.008 9.653 -8.815 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.528 11.247 -8.267 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.081 9.127 -6.794 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.370 10.854 -6.862 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.134 9.697 -4.729 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.742 11.327 -5.241 1.00 0.00 H new ATOM 118 N TYR A 11 0.630 7.287 -6.902 1.00 0.00 N ATOM 119 CA TYR A 11 0.570 5.850 -7.139 1.00 0.00 C ATOM 120 C TYR A 11 -0.461 5.190 -6.229 1.00 0.00 C ATOM 121 O TYR A 11 -0.279 5.120 -5.014 1.00 0.00 O ATOM 122 CB TYR A 11 1.944 5.217 -6.915 1.00 0.00 C ATOM 123 CG TYR A 11 3.078 5.991 -7.548 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.397 5.821 -8.890 1.00 0.00 C ATOM 125 CD2 TYR A 11 3.830 6.892 -6.805 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.433 6.526 -9.473 1.00 0.00 C ATOM 127 CE2 TYR A 11 4.867 7.602 -7.380 1.00 0.00 C ATOM 128 CZ TYR A 11 5.164 7.415 -8.714 1.00 0.00 C ATOM 129 OH TYR A 11 6.197 8.119 -9.289 1.00 0.00 O ATOM 0 H TYR A 11 1.021 7.549 -5.997 1.00 0.00 H new ATOM 0 HA TYR A 11 0.269 5.691 -8.174 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.126 5.134 -5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.938 4.204 -7.317 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.826 5.126 -9.487 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.600 7.040 -5.760 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.669 6.381 -10.517 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.442 8.299 -6.788 1.00 0.00 H new ATOM 0 HH TYR A 11 6.609 8.703 -8.618 1.00 0.00 H new ATOM 139 N GLY A 12 -1.546 4.707 -6.826 1.00 0.00 N ATOM 140 CA GLY A 12 -2.591 4.058 -6.056 1.00 0.00 C ATOM 141 C GLY A 12 -3.034 2.745 -6.670 1.00 0.00 C ATOM 142 O GLY A 12 -3.660 2.726 -7.730 1.00 0.00 O ATOM 0 H GLY A 12 -1.720 4.754 -7.830 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.233 3.879 -5.042 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.448 4.726 -5.978 1.00 0.00 H new ATOM 146 N CYS A 13 -2.707 1.642 -6.004 1.00 0.00 N ATOM 147 CA CYS A 13 -3.073 0.317 -6.490 1.00 0.00 C ATOM 148 C CYS A 13 -4.528 0.289 -6.950 1.00 0.00 C ATOM 149 O CYS A 13 -5.418 0.786 -6.259 1.00 0.00 O ATOM 150 CB CYS A 13 -2.852 -0.730 -5.397 1.00 0.00 C ATOM 151 SG CYS A 13 -3.623 -2.343 -5.745 1.00 0.00 S ATOM 0 H CYS A 13 -2.189 1.640 -5.125 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.436 0.082 -7.343 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.781 -0.874 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.247 -0.346 -4.456 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.961 -2.946 -6.688 1.00 0.00 H new ATOM 156 N SER A 14 -4.762 -0.296 -8.120 1.00 0.00 N ATOM 157 CA SER A 14 -6.108 -0.386 -8.674 1.00 0.00 C ATOM 158 C SER A 14 -6.633 -1.816 -8.595 1.00 0.00 C ATOM 159 O SER A 14 -7.240 -2.318 -9.541 1.00 0.00 O ATOM 160 CB SER A 14 -6.118 0.094 -10.127 1.00 0.00 C ATOM 161 OG SER A 14 -7.373 0.655 -10.470 1.00 0.00 O ATOM 0 H SER A 14 -4.037 -0.715 -8.703 1.00 0.00 H new ATOM 0 HA SER A 14 -6.761 0.256 -8.083 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.332 0.835 -10.274 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.896 -0.742 -10.791 1.00 0.00 H new ATOM 0 HG SER A 14 -7.353 0.955 -11.403 1.00 0.00 H new ATOM 167 N GLU A 15 -6.394 -2.466 -7.460 1.00 0.00 N ATOM 168 CA GLU A 15 -6.842 -3.839 -7.258 1.00 0.00 C ATOM 169 C GLU A 15 -7.495 -4.002 -5.889 1.00 0.00 C ATOM 170 O GLU A 15 -8.570 -4.590 -5.767 1.00 0.00 O ATOM 171 CB GLU A 15 -5.666 -4.808 -7.393 1.00 0.00 C ATOM 172 CG GLU A 15 -5.451 -5.311 -8.810 1.00 0.00 C ATOM 173 CD GLU A 15 -6.464 -6.365 -9.215 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.670 -6.156 -8.966 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.050 -7.398 -9.781 1.00 0.00 O ATOM 0 H GLU A 15 -5.893 -2.064 -6.667 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.582 -4.069 -8.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.757 -4.313 -7.050 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.832 -5.661 -6.735 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.509 -4.471 -9.502 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.447 -5.726 -8.896 1.00 0.00 H new ATOM 182 N CYS A 16 -6.838 -3.478 -4.860 1.00 0.00 N ATOM 183 CA CYS A 16 -7.352 -3.565 -3.499 1.00 0.00 C ATOM 184 C CYS A 16 -7.553 -2.174 -2.903 1.00 0.00 C ATOM 185 O CYS A 16 -8.586 -1.890 -2.298 1.00 0.00 O ATOM 186 CB CYS A 16 -6.395 -4.374 -2.621 1.00 0.00 C ATOM 187 SG CYS A 16 -4.772 -3.587 -2.367 1.00 0.00 S ATOM 0 H CYS A 16 -5.947 -2.988 -4.943 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.318 -4.069 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.862 -4.540 -1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.245 -5.354 -3.074 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.383 -3.028 -3.474 1.00 0.00 H new ATOM 192 N GLY A 17 -6.557 -1.311 -3.079 1.00 0.00 N ATOM 193 CA GLY A 17 -6.643 0.039 -2.554 1.00 0.00 C ATOM 194 C GLY A 17 -5.496 0.373 -1.621 1.00 0.00 C ATOM 195 O GLY A 17 -5.612 0.224 -0.404 1.00 0.00 O ATOM 0 H GLY A 17 -5.692 -1.523 -3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.652 0.748 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.587 0.159 -2.022 1.00 0.00 H new ATOM 199 N LYS A 18 -4.384 0.824 -2.191 1.00 0.00 N ATOM 200 CA LYS A 18 -3.210 1.180 -1.403 1.00 0.00 C ATOM 201 C LYS A 18 -2.354 2.208 -2.135 1.00 0.00 C ATOM 202 O LYS A 18 -2.463 2.367 -3.351 1.00 0.00 O ATOM 203 CB LYS A 18 -2.378 -0.068 -1.098 1.00 0.00 C ATOM 204 CG LYS A 18 -3.078 -1.057 -0.182 1.00 0.00 C ATOM 205 CD LYS A 18 -2.086 -1.988 0.496 1.00 0.00 C ATOM 206 CE LYS A 18 -2.710 -2.693 1.690 1.00 0.00 C ATOM 207 NZ LYS A 18 -1.727 -3.558 2.399 1.00 0.00 N ATOM 0 H LYS A 18 -4.271 0.952 -3.197 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.552 1.620 -0.466 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.129 -0.567 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.437 0.236 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.645 -0.515 0.575 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.794 -1.644 -0.758 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.732 -2.729 -0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.216 -1.419 0.822 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.107 -1.951 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.552 -3.299 1.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.191 -4.021 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.367 -4.282 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.936 -2.976 2.741 1.00 0.00 H new ATOM 221 N ALA A 19 -1.502 2.902 -1.388 1.00 0.00 N ATOM 222 CA ALA A 19 -0.626 3.912 -1.967 1.00 0.00 C ATOM 223 C ALA A 19 0.841 3.573 -1.721 1.00 0.00 C ATOM 224 O ALA A 19 1.159 2.698 -0.915 1.00 0.00 O ATOM 225 CB ALA A 19 -0.954 5.285 -1.399 1.00 0.00 C ATOM 0 H ALA A 19 -1.400 2.783 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.793 3.927 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.291 6.029 -1.841 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.989 5.537 -1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.817 5.274 -0.318 1.00 0.00 H new ATOM 231 N PHE A 20 1.730 4.270 -2.421 1.00 0.00 N ATOM 232 CA PHE A 20 3.163 4.041 -2.279 1.00 0.00 C ATOM 233 C PHE A 20 3.955 5.274 -2.703 1.00 0.00 C ATOM 234 O PHE A 20 3.964 5.646 -3.877 1.00 0.00 O ATOM 235 CB PHE A 20 3.593 2.833 -3.114 1.00 0.00 C ATOM 236 CG PHE A 20 2.666 1.658 -2.990 1.00 0.00 C ATOM 237 CD1 PHE A 20 1.561 1.540 -3.818 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.898 0.672 -2.045 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.706 0.460 -3.707 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.046 -0.411 -1.930 1.00 0.00 C ATOM 241 CZ PHE A 20 0.948 -0.516 -2.761 1.00 0.00 C ATOM 0 H PHE A 20 1.483 4.998 -3.092 1.00 0.00 H new ATOM 0 HA PHE A 20 3.371 3.840 -1.228 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.654 3.129 -4.161 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.595 2.529 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.366 2.301 -4.559 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.754 0.750 -1.391 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.151 0.380 -4.360 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.239 -1.174 -1.191 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.280 -1.360 -2.671 1.00 0.00 H new ATOM 251 N ARG A 21 4.619 5.904 -1.739 1.00 0.00 N ATOM 252 CA ARG A 21 5.412 7.097 -2.011 1.00 0.00 C ATOM 253 C ARG A 21 6.239 6.921 -3.281 1.00 0.00 C ATOM 254 O ARG A 21 6.532 7.890 -3.982 1.00 0.00 O ATOM 255 CB ARG A 21 6.333 7.403 -0.828 1.00 0.00 C ATOM 256 CG ARG A 21 7.531 6.472 -0.732 1.00 0.00 C ATOM 257 CD ARG A 21 7.166 5.162 -0.051 1.00 0.00 C ATOM 258 NE ARG A 21 6.921 5.338 1.378 1.00 0.00 N ATOM 259 CZ ARG A 21 6.170 4.515 2.102 1.00 0.00 C ATOM 260 NH1 ARG A 21 5.594 3.465 1.533 1.00 0.00 N ATOM 261 NH2 ARG A 21 5.995 4.742 3.397 1.00 0.00 N ATOM 0 H ARG A 21 4.623 5.608 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 21 4.728 7.933 -2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 21 6.688 8.430 -0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.758 7.338 0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.916 6.269 -1.731 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.330 6.962 -0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.277 4.744 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.972 4.442 -0.195 1.00 0.00 H new ATOM 0 HE ARG A 21 7.350 6.136 1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.727 3.288 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.018 2.835 2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.437 5.549 3.838 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.418 4.110 3.952 1.00 0.00 H new ATOM 275 N SER A 22 6.613 5.679 -3.571 1.00 0.00 N ATOM 276 CA SER A 22 7.410 5.377 -4.754 1.00 0.00 C ATOM 277 C SER A 22 6.653 4.445 -5.696 1.00 0.00 C ATOM 278 O SER A 22 5.786 3.682 -5.269 1.00 0.00 O ATOM 279 CB SER A 22 8.741 4.740 -4.350 1.00 0.00 C ATOM 280 OG SER A 22 9.444 5.563 -3.436 1.00 0.00 O ATOM 0 H SER A 22 6.377 4.866 -3.003 1.00 0.00 H new ATOM 0 HA SER A 22 7.607 6.313 -5.277 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.559 3.764 -3.900 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.352 4.573 -5.237 1.00 0.00 H new ATOM 0 HG SER A 22 10.290 5.133 -3.192 1.00 0.00 H new ATOM 286 N LYS A 23 6.986 4.514 -6.980 1.00 0.00 N ATOM 287 CA LYS A 23 6.340 3.678 -7.985 1.00 0.00 C ATOM 288 C LYS A 23 6.723 2.213 -7.802 1.00 0.00 C ATOM 289 O LYS A 23 5.903 1.317 -8.001 1.00 0.00 O ATOM 290 CB LYS A 23 6.724 4.145 -9.391 1.00 0.00 C ATOM 291 CG LYS A 23 8.215 4.074 -9.669 1.00 0.00 C ATOM 292 CD LYS A 23 8.505 4.061 -11.160 1.00 0.00 C ATOM 293 CE LYS A 23 9.943 4.460 -11.453 1.00 0.00 C ATOM 294 NZ LYS A 23 10.246 4.414 -12.910 1.00 0.00 N ATOM 0 H LYS A 23 7.700 5.141 -7.350 1.00 0.00 H new ATOM 0 HA LYS A 23 5.261 3.772 -7.860 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.197 3.535 -10.124 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.386 5.172 -9.529 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.713 4.927 -9.208 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.629 3.177 -9.209 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.314 3.065 -11.560 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.826 4.745 -11.670 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.124 5.467 -11.076 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.621 3.793 -10.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.235 4.693 -13.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.098 3.448 -13.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.617 5.069 -13.416 1.00 0.00 H new ATOM 308 N SER A 24 7.974 1.977 -7.419 1.00 0.00 N ATOM 309 CA SER A 24 8.467 0.621 -7.211 1.00 0.00 C ATOM 310 C SER A 24 7.623 -0.111 -6.171 1.00 0.00 C ATOM 311 O SER A 24 7.072 -1.178 -6.442 1.00 0.00 O ATOM 312 CB SER A 24 9.931 0.650 -6.767 1.00 0.00 C ATOM 313 OG SER A 24 10.104 1.486 -5.636 1.00 0.00 O ATOM 0 H SER A 24 8.664 2.708 -7.247 1.00 0.00 H new ATOM 0 HA SER A 24 8.392 0.085 -8.157 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.263 -0.361 -6.530 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.556 1.007 -7.586 1.00 0.00 H new ATOM 0 HG SER A 24 11.047 1.486 -5.371 1.00 0.00 H new ATOM 319 N TYR A 25 7.527 0.472 -4.981 1.00 0.00 N ATOM 320 CA TYR A 25 6.752 -0.125 -3.899 1.00 0.00 C ATOM 321 C TYR A 25 5.417 -0.655 -4.413 1.00 0.00 C ATOM 322 O TYR A 25 4.938 -1.700 -3.969 1.00 0.00 O ATOM 323 CB TYR A 25 6.513 0.901 -2.790 1.00 0.00 C ATOM 324 CG TYR A 25 7.601 0.923 -1.740 1.00 0.00 C ATOM 325 CD1 TYR A 25 7.968 -0.237 -1.069 1.00 0.00 C ATOM 326 CD2 TYR A 25 8.260 2.102 -1.418 1.00 0.00 C ATOM 327 CE1 TYR A 25 8.961 -0.222 -0.109 1.00 0.00 C ATOM 328 CE2 TYR A 25 9.255 2.126 -0.461 1.00 0.00 C ATOM 329 CZ TYR A 25 9.602 0.962 0.192 1.00 0.00 C ATOM 330 OH TYR A 25 10.592 0.981 1.148 1.00 0.00 O ATOM 0 H TYR A 25 7.975 1.356 -4.741 1.00 0.00 H new ATOM 0 HA TYR A 25 7.323 -0.961 -3.495 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.430 1.892 -3.236 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.559 0.687 -2.308 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.469 -1.166 -1.302 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.990 3.016 -1.925 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.234 -1.133 0.403 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.759 3.052 -0.225 1.00 0.00 H new ATOM 0 HH TYR A 25 10.942 1.892 1.239 1.00 0.00 H new ATOM 340 N LEU A 26 4.822 0.071 -5.352 1.00 0.00 N ATOM 341 CA LEU A 26 3.542 -0.326 -5.929 1.00 0.00 C ATOM 342 C LEU A 26 3.692 -1.587 -6.773 1.00 0.00 C ATOM 343 O LEU A 26 2.913 -2.531 -6.641 1.00 0.00 O ATOM 344 CB LEU A 26 2.972 0.808 -6.783 1.00 0.00 C ATOM 345 CG LEU A 26 1.898 0.410 -7.797 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.594 0.077 -7.091 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.687 1.523 -8.814 1.00 0.00 C ATOM 0 H LEU A 26 5.205 0.937 -5.730 1.00 0.00 H new ATOM 0 HA LEU A 26 2.854 -0.539 -5.111 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.553 1.562 -6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.794 1.280 -7.321 1.00 0.00 H new ATOM 0 HG LEU A 26 2.238 -0.480 -8.327 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.158 -0.204 -7.829 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.755 -0.753 -6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.249 0.948 -6.535 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.920 1.223 -9.528 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.370 2.430 -8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.620 1.714 -9.344 1.00 0.00 H new ATOM 359 N ILE A 27 4.700 -1.597 -7.639 1.00 0.00 N ATOM 360 CA ILE A 27 4.954 -2.743 -8.502 1.00 0.00 C ATOM 361 C ILE A 27 4.993 -4.038 -7.698 1.00 0.00 C ATOM 362 O ILE A 27 4.177 -4.936 -7.909 1.00 0.00 O ATOM 363 CB ILE A 27 6.281 -2.588 -9.268 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.259 -1.316 -10.119 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.536 -3.810 -10.139 1.00 0.00 C ATOM 366 CD1 ILE A 27 7.635 -0.832 -10.518 1.00 0.00 C ATOM 0 H ILE A 27 5.354 -0.824 -7.761 1.00 0.00 H new ATOM 0 HA ILE A 27 4.133 -2.787 -9.218 1.00 0.00 H new ATOM 0 HB ILE A 27 7.093 -2.505 -8.545 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.673 -1.501 -11.019 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.752 -0.526 -9.565 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.477 -3.685 -10.674 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.590 -4.699 -9.511 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.723 -3.922 -10.856 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.542 0.073 -11.119 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.218 -0.615 -9.623 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.138 -1.604 -11.100 1.00 0.00 H new ATOM 378 N ILE A 28 5.944 -4.127 -6.775 1.00 0.00 N ATOM 379 CA ILE A 28 6.087 -5.311 -5.937 1.00 0.00 C ATOM 380 C ILE A 28 4.759 -5.691 -5.291 1.00 0.00 C ATOM 381 O ILE A 28 4.476 -6.869 -5.074 1.00 0.00 O ATOM 382 CB ILE A 28 7.139 -5.096 -4.833 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.475 -4.674 -5.447 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.306 -6.362 -4.006 1.00 0.00 C ATOM 385 CD1 ILE A 28 8.617 -3.177 -5.614 1.00 0.00 C ATOM 0 H ILE A 28 6.627 -3.393 -6.588 1.00 0.00 H new ATOM 0 HA ILE A 28 6.416 -6.120 -6.588 1.00 0.00 H new ATOM 0 HB ILE A 28 6.795 -4.298 -4.174 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.286 -5.040 -4.818 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.586 -5.152 -6.420 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.053 -6.194 -3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.354 -6.622 -3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.631 -7.178 -4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.588 -2.951 -6.055 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.827 -2.807 -6.267 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.539 -2.693 -4.640 1.00 0.00 H new ATOM 397 N HIS A 29 3.946 -4.684 -4.986 1.00 0.00 N ATOM 398 CA HIS A 29 2.645 -4.912 -4.367 1.00 0.00 C ATOM 399 C HIS A 29 1.637 -5.423 -5.392 1.00 0.00 C ATOM 400 O HIS A 29 0.641 -6.051 -5.037 1.00 0.00 O ATOM 401 CB HIS A 29 2.129 -3.624 -3.725 1.00 0.00 C ATOM 402 CG HIS A 29 0.682 -3.683 -3.343 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.235 -4.265 -2.176 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.421 -3.226 -3.981 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.080 -4.166 -2.113 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.503 -3.539 -3.196 1.00 0.00 N ATOM 0 H HIS A 29 4.165 -3.703 -5.157 1.00 0.00 H new ATOM 0 HA HIS A 29 2.766 -5.671 -3.594 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.722 -3.408 -2.837 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.280 -2.797 -4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.445 -2.711 -4.930 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.704 -4.535 -1.312 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.476 -3.323 -3.414 1.00 0.00 H new ATOM 414 N MET A 30 1.904 -5.148 -6.665 1.00 0.00 N ATOM 415 CA MET A 30 1.020 -5.580 -7.741 1.00 0.00 C ATOM 416 C MET A 30 1.443 -6.944 -8.277 1.00 0.00 C ATOM 417 O MET A 30 0.665 -7.898 -8.256 1.00 0.00 O ATOM 418 CB MET A 30 1.020 -4.551 -8.874 1.00 0.00 C ATOM 419 CG MET A 30 0.450 -3.202 -8.469 1.00 0.00 C ATOM 420 SD MET A 30 -1.340 -3.240 -8.252 1.00 0.00 S ATOM 421 CE MET A 30 -1.882 -3.429 -9.949 1.00 0.00 C ATOM 0 H MET A 30 2.725 -4.628 -6.976 1.00 0.00 H new ATOM 0 HA MET A 30 0.011 -5.665 -7.337 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.041 -4.413 -9.229 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.442 -4.944 -9.711 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.918 -2.879 -7.539 1.00 0.00 H new ATOM 0 HG3 MET A 30 0.704 -2.462 -9.228 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.923 -3.119 -10.035 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.264 -2.810 -10.599 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.789 -4.473 -10.247 1.00 0.00 H new ATOM 431 N ARG A 31 2.679 -7.029 -8.757 1.00 0.00 N ATOM 432 CA ARG A 31 3.204 -8.276 -9.300 1.00 0.00 C ATOM 433 C ARG A 31 2.683 -9.474 -8.512 1.00 0.00 C ATOM 434 O ARG A 31 2.460 -10.549 -9.070 1.00 0.00 O ATOM 435 CB ARG A 31 4.734 -8.263 -9.277 1.00 0.00 C ATOM 436 CG ARG A 31 5.320 -8.014 -7.897 1.00 0.00 C ATOM 437 CD ARG A 31 5.539 -9.315 -7.142 1.00 0.00 C ATOM 438 NE ARG A 31 6.662 -9.226 -6.212 1.00 0.00 N ATOM 439 CZ ARG A 31 7.347 -10.281 -5.783 1.00 0.00 C ATOM 440 NH1 ARG A 31 7.025 -11.498 -6.199 1.00 0.00 N ATOM 441 NH2 ARG A 31 8.356 -10.119 -4.937 1.00 0.00 N ATOM 0 H ARG A 31 3.336 -6.249 -8.781 1.00 0.00 H new ATOM 0 HA ARG A 31 2.864 -8.366 -10.332 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.103 -9.218 -9.652 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.093 -7.492 -9.959 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.268 -7.484 -7.993 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.651 -7.370 -7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.633 -9.572 -6.593 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.720 -10.121 -7.853 1.00 0.00 H new ATOM 0 HE ARG A 31 6.935 -8.304 -5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.250 -11.626 -6.850 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.552 -12.306 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.607 -9.184 -4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.881 -10.929 -4.608 1.00 0.00 H new ATOM 455 N THR A 32 2.491 -9.282 -7.211 1.00 0.00 N ATOM 456 CA THR A 32 1.998 -10.346 -6.345 1.00 0.00 C ATOM 457 C THR A 32 0.510 -10.591 -6.568 1.00 0.00 C ATOM 458 O THR A 32 0.066 -11.735 -6.663 1.00 0.00 O ATOM 459 CB THR A 32 2.236 -10.017 -4.859 1.00 0.00 C ATOM 460 OG1 THR A 32 1.728 -11.073 -4.037 1.00 0.00 O ATOM 461 CG2 THR A 32 1.564 -8.705 -4.481 1.00 0.00 C ATOM 0 H THR A 32 2.670 -8.399 -6.733 1.00 0.00 H new ATOM 0 HA THR A 32 2.554 -11.247 -6.603 1.00 0.00 H new ATOM 0 HB THR A 32 3.309 -9.916 -4.699 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.884 -10.857 -3.094 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.746 -8.493 -3.427 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.973 -7.898 -5.089 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.491 -8.782 -4.656 1.00 0.00 H new ATOM 469 N HIS A 33 -0.257 -9.508 -6.652 1.00 0.00 N ATOM 470 CA HIS A 33 -1.697 -9.606 -6.866 1.00 0.00 C ATOM 471 C HIS A 33 -2.017 -10.639 -7.942 1.00 0.00 C ATOM 472 O HIS A 33 -2.727 -11.614 -7.691 1.00 0.00 O ATOM 473 CB HIS A 33 -2.269 -8.245 -7.263 1.00 0.00 C ATOM 474 CG HIS A 33 -2.684 -7.406 -6.094 1.00 0.00 C ATOM 475 ND1 HIS A 33 -3.360 -7.914 -5.005 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.513 -6.086 -5.847 1.00 0.00 C ATOM 477 CE1 HIS A 33 -3.589 -6.943 -4.139 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.084 -5.823 -4.626 1.00 0.00 N ATOM 0 H HIS A 33 0.094 -8.553 -6.575 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.157 -9.926 -5.931 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.523 -7.702 -7.843 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.130 -8.398 -7.914 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.019 -5.373 -6.490 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.102 -7.047 -3.194 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.114 -4.911 -4.169 1.00 0.00 H new