USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 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 12 CYS SG : rot -140:sc= 0.627 USER MOD Set 1.2: A 15 CYS SG : rot 0:sc= -0.0766 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -4.26! C(o=-6.5!,f=-9.4!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -2.78! K(o=-6.5!,f=-7) 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 180:sc= 0 USER MOD Single : A 19 CYS SG : rot -130:sc= -0.679 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 24 HIS : no HE2:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 26 LYS NZ :NH3+ 163:sc= -0.0308 (180deg=-0.28) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.417 -3.189 1.719 1.00 0.00 N ATOM 124 CA ALA A 11 4.329 -3.195 0.749 1.00 0.00 C ATOM 125 C ALA A 11 3.017 -3.622 1.399 1.00 0.00 C ATOM 126 O ALA A 11 2.994 -4.513 2.249 1.00 0.00 O ATOM 127 CB ALA A 11 4.666 -4.112 -0.417 1.00 0.00 C ATOM 0 HA ALA A 11 4.204 -2.179 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.845 -4.107 -1.133 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.575 -3.761 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.820 -5.126 -0.049 1.00 0.00 H new ATOM 133 N CYS A 12 1.925 -2.982 0.995 1.00 0.00 N ATOM 134 CA CYS A 12 0.609 -3.294 1.538 1.00 0.00 C ATOM 135 C CYS A 12 0.283 -4.774 1.357 1.00 0.00 C ATOM 136 O CYS A 12 0.343 -5.302 0.247 1.00 0.00 O ATOM 137 CB CYS A 12 -0.462 -2.438 0.859 1.00 0.00 C ATOM 138 SG CYS A 12 -2.134 -2.654 1.550 1.00 0.00 S ATOM 0 H CYS A 12 1.926 -2.243 0.292 1.00 0.00 H new ATOM 0 HA CYS A 12 0.621 -3.070 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.179 -1.389 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.485 -2.680 -0.204 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.005 -2.657 0.585 1.00 0.00 H new ATOM 143 N ASP A 13 -0.061 -5.436 2.456 1.00 0.00 N ATOM 144 CA ASP A 13 -0.398 -6.855 2.420 1.00 0.00 C ATOM 145 C ASP A 13 -1.746 -7.076 1.742 1.00 0.00 C ATOM 146 O ASP A 13 -1.816 -7.619 0.639 1.00 0.00 O ATOM 147 CB ASP A 13 -0.424 -7.431 3.836 1.00 0.00 C ATOM 148 CG ASP A 13 0.942 -7.418 4.492 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.583 -6.346 4.509 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.371 -8.480 4.990 1.00 0.00 O ATOM 0 H ASP A 13 -0.114 -5.013 3.383 1.00 0.00 H new ATOM 0 HA ASP A 13 0.368 -7.371 1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.122 -6.857 4.446 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.798 -8.454 3.802 1.00 0.00 H new ATOM 155 N TYR A 14 -2.814 -6.653 2.409 1.00 0.00 N ATOM 156 CA TYR A 14 -4.161 -6.808 1.873 1.00 0.00 C ATOM 157 C TYR A 14 -4.163 -6.662 0.354 1.00 0.00 C ATOM 158 O TYR A 14 -4.680 -7.519 -0.364 1.00 0.00 O ATOM 159 CB TYR A 14 -5.103 -5.777 2.496 1.00 0.00 C ATOM 160 CG TYR A 14 -5.085 -5.777 4.008 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.520 -6.883 4.728 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.632 -4.671 4.717 1.00 0.00 C ATOM 163 CE1 TYR A 14 -5.506 -6.887 6.109 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.614 -4.666 6.098 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.052 -5.776 6.790 1.00 0.00 C ATOM 166 OH TYR A 14 -5.035 -5.776 8.166 1.00 0.00 O ATOM 0 H TYR A 14 -2.773 -6.200 3.322 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.511 -7.809 2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.830 -4.784 2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.119 -5.971 2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.875 -7.755 4.198 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.288 -3.800 4.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.848 -7.755 6.653 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.259 -3.798 6.633 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.686 -4.919 8.489 1.00 0.00 H new ATOM 176 N CYS A 15 -3.580 -5.571 -0.130 1.00 0.00 N ATOM 177 CA CYS A 15 -3.513 -5.310 -1.563 1.00 0.00 C ATOM 178 C CYS A 15 -2.068 -5.117 -2.013 1.00 0.00 C ATOM 179 O CYS A 15 -1.273 -4.474 -1.327 1.00 0.00 O ATOM 180 CB CYS A 15 -4.339 -4.072 -1.916 1.00 0.00 C ATOM 181 SG CYS A 15 -3.419 -2.504 -1.791 1.00 0.00 S ATOM 0 H CYS A 15 -3.147 -4.852 0.450 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.925 -6.174 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.718 -4.179 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.205 -4.026 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.196 -2.747 -1.422 1.00 0.00 H new ATOM 186 N SER A 16 -1.735 -5.678 -3.171 1.00 0.00 N ATOM 187 CA SER A 16 -0.385 -5.571 -3.712 1.00 0.00 C ATOM 188 C SER A 16 -0.116 -4.160 -4.227 1.00 0.00 C ATOM 189 O SER A 16 0.051 -3.946 -5.428 1.00 0.00 O ATOM 190 CB SER A 16 -0.183 -6.584 -4.840 1.00 0.00 C ATOM 191 OG SER A 16 -0.223 -7.912 -4.346 1.00 0.00 O ATOM 0 H SER A 16 -2.381 -6.211 -3.753 1.00 0.00 H new ATOM 0 HA SER A 16 0.319 -5.787 -2.909 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.957 -6.450 -5.596 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.774 -6.403 -5.328 1.00 0.00 H new ATOM 0 HG SER A 16 -0.093 -8.541 -5.087 1.00 0.00 H new ATOM 197 N PHE A 17 -0.077 -3.200 -3.309 1.00 0.00 N ATOM 198 CA PHE A 17 0.170 -1.808 -3.668 1.00 0.00 C ATOM 199 C PHE A 17 1.612 -1.414 -3.359 1.00 0.00 C ATOM 200 O PHE A 17 2.196 -1.871 -2.376 1.00 0.00 O ATOM 201 CB PHE A 17 -0.794 -0.887 -2.918 1.00 0.00 C ATOM 202 CG PHE A 17 -0.491 0.573 -3.099 1.00 0.00 C ATOM 203 CD1 PHE A 17 -1.013 1.275 -4.174 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.316 1.244 -2.194 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.735 2.618 -4.343 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.598 2.587 -2.358 1.00 0.00 C ATOM 207 CZ PHE A 17 0.070 3.275 -3.433 1.00 0.00 C ATOM 0 H PHE A 17 -0.213 -3.360 -2.311 1.00 0.00 H new ATOM 0 HA PHE A 17 0.004 -1.701 -4.740 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.811 -1.084 -3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.761 -1.128 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.644 0.767 -4.888 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.729 0.711 -1.351 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.147 3.153 -5.186 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.230 3.098 -1.647 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.286 4.325 -3.562 1.00 0.00 H new ATOM 217 N THR A 18 2.181 -0.562 -4.206 1.00 0.00 N ATOM 218 CA THR A 18 3.554 -0.108 -4.026 1.00 0.00 C ATOM 219 C THR A 18 3.595 1.335 -3.537 1.00 0.00 C ATOM 220 O THR A 18 2.768 2.158 -3.931 1.00 0.00 O ATOM 221 CB THR A 18 4.359 -0.217 -5.335 1.00 0.00 C ATOM 222 OG1 THR A 18 3.737 0.567 -6.359 1.00 0.00 O ATOM 223 CG2 THR A 18 4.458 -1.666 -5.789 1.00 0.00 C ATOM 0 H THR A 18 1.712 -0.172 -5.024 1.00 0.00 H new ATOM 0 HA THR A 18 4.006 -0.757 -3.276 1.00 0.00 H new ATOM 0 HB THR A 18 5.365 0.160 -5.150 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.256 0.494 -7.187 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.031 -1.719 -6.715 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.957 -2.255 -5.020 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.457 -2.064 -5.958 1.00 0.00 H new ATOM 231 N CYS A 19 4.563 1.636 -2.678 1.00 0.00 N ATOM 232 CA CYS A 19 4.712 2.982 -2.134 1.00 0.00 C ATOM 233 C CYS A 19 6.169 3.429 -2.181 1.00 0.00 C ATOM 234 O CYS A 19 7.083 2.603 -2.198 1.00 0.00 O ATOM 235 CB CYS A 19 4.196 3.033 -0.695 1.00 0.00 C ATOM 236 SG CYS A 19 5.257 2.186 0.499 1.00 0.00 S ATOM 0 H CYS A 19 5.256 0.967 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 19 4.122 3.663 -2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.090 4.076 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.201 2.588 -0.661 1.00 0.00 H new ATOM 0 HG CYS A 19 4.538 1.381 1.224 1.00 0.00 H new ATOM 242 N LEU A 20 6.379 4.740 -2.204 1.00 0.00 N ATOM 243 CA LEU A 20 7.726 5.299 -2.252 1.00 0.00 C ATOM 244 C LEU A 20 8.120 5.886 -0.900 1.00 0.00 C ATOM 245 O LEU A 20 9.127 5.492 -0.311 1.00 0.00 O ATOM 246 CB LEU A 20 7.816 6.376 -3.334 1.00 0.00 C ATOM 247 CG LEU A 20 7.912 5.873 -4.775 1.00 0.00 C ATOM 248 CD1 LEU A 20 6.535 5.506 -5.306 1.00 0.00 C ATOM 249 CD2 LEU A 20 8.566 6.922 -5.663 1.00 0.00 C ATOM 0 H LEU A 20 5.634 5.436 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 20 8.418 4.493 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.940 7.019 -3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.688 6.997 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 20 8.533 4.977 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.624 5.150 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.103 4.720 -4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.889 6.384 -5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 20 8.626 6.547 -6.685 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.971 7.835 -5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.570 7.136 -5.295 1.00 0.00 H new ATOM 261 N SER A 21 7.318 6.827 -0.414 1.00 0.00 N ATOM 262 CA SER A 21 7.584 7.470 0.868 1.00 0.00 C ATOM 263 C SER A 21 6.933 6.695 2.010 1.00 0.00 C ATOM 264 O SER A 21 5.710 6.674 2.144 1.00 0.00 O ATOM 265 CB SER A 21 7.069 8.911 0.857 1.00 0.00 C ATOM 266 OG SER A 21 7.577 9.625 -0.257 1.00 0.00 O ATOM 0 H SER A 21 6.479 7.161 -0.888 1.00 0.00 H new ATOM 0 HA SER A 21 8.663 7.478 1.025 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.979 8.911 0.827 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.362 9.413 1.779 1.00 0.00 H new ATOM 0 HG SER A 21 7.232 10.542 -0.243 1.00 0.00 H new ATOM 272 N LYS A 22 7.761 6.057 2.831 1.00 0.00 N ATOM 273 CA LYS A 22 7.269 5.281 3.963 1.00 0.00 C ATOM 274 C LYS A 22 6.054 5.951 4.595 1.00 0.00 C ATOM 275 O LYS A 22 5.142 5.278 5.075 1.00 0.00 O ATOM 276 CB LYS A 22 8.373 5.111 5.009 1.00 0.00 C ATOM 277 CG LYS A 22 8.827 6.419 5.633 1.00 0.00 C ATOM 278 CD LYS A 22 8.014 6.757 6.871 1.00 0.00 C ATOM 279 CE LYS A 22 8.475 8.063 7.502 1.00 0.00 C ATOM 280 NZ LYS A 22 7.849 9.246 6.849 1.00 0.00 N ATOM 0 H LYS A 22 8.776 6.062 2.733 1.00 0.00 H new ATOM 0 HA LYS A 22 6.970 4.299 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.016 4.447 5.797 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.230 4.623 4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.882 6.350 5.897 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.733 7.223 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.959 6.832 6.606 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.103 5.949 7.598 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.227 8.061 8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.560 8.139 7.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.188 10.116 7.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.106 9.263 5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.815 9.187 6.942 1.00 0.00 H new ATOM 294 N GLY A 23 6.047 7.280 4.590 1.00 0.00 N ATOM 295 CA GLY A 23 4.937 8.018 5.165 1.00 0.00 C ATOM 296 C GLY A 23 3.653 7.840 4.380 1.00 0.00 C ATOM 297 O GLY A 23 2.586 7.633 4.959 1.00 0.00 O ATOM 0 H GLY A 23 6.790 7.859 4.198 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.780 7.689 6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.191 9.077 5.205 1.00 0.00 H new ATOM 301 N HIS A 24 3.754 7.921 3.057 1.00 0.00 N ATOM 302 CA HIS A 24 2.591 7.768 2.190 1.00 0.00 C ATOM 303 C HIS A 24 1.815 6.502 2.541 1.00 0.00 C ATOM 304 O HIS A 24 0.606 6.547 2.776 1.00 0.00 O ATOM 305 CB HIS A 24 3.023 7.725 0.724 1.00 0.00 C ATOM 306 CG HIS A 24 1.915 7.361 -0.216 1.00 0.00 C ATOM 307 ND1 HIS A 24 0.660 7.928 -0.156 1.00 0.00 N ATOM 308 CD2 HIS A 24 1.880 6.481 -1.244 1.00 0.00 C ATOM 309 CE1 HIS A 24 -0.100 7.412 -1.106 1.00 0.00 C ATOM 310 NE2 HIS A 24 0.617 6.532 -1.781 1.00 0.00 N ATOM 0 H HIS A 24 4.629 8.092 2.562 1.00 0.00 H new ATOM 0 HA HIS A 24 1.939 8.628 2.343 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.422 8.700 0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.834 7.005 0.614 1.00 0.00 H new ATOM 0 HD1 HIS A 24 0.364 8.635 0.517 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.694 5.855 -1.579 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.132 7.667 -1.298 1.00 0.00 H new ATOM 318 N LEU A 25 2.516 5.374 2.575 1.00 0.00 N ATOM 319 CA LEU A 25 1.892 4.095 2.897 1.00 0.00 C ATOM 320 C LEU A 25 0.819 4.267 3.967 1.00 0.00 C ATOM 321 O LEU A 25 -0.326 3.851 3.787 1.00 0.00 O ATOM 322 CB LEU A 25 2.949 3.096 3.374 1.00 0.00 C ATOM 323 CG LEU A 25 2.418 1.820 4.028 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.551 1.040 3.053 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.570 0.959 4.527 1.00 0.00 C ATOM 0 H LEU A 25 3.516 5.319 2.384 1.00 0.00 H new ATOM 0 HA LEU A 25 1.419 3.711 1.993 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.565 2.814 2.520 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.602 3.601 4.086 1.00 0.00 H new ATOM 0 HG LEU A 25 1.803 2.101 4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.183 0.135 3.537 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.706 1.656 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.141 0.769 2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.175 0.055 4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.211 0.687 3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.151 1.518 5.261 1.00 0.00 H new ATOM 337 N LYS A 26 1.196 4.884 5.082 1.00 0.00 N ATOM 338 CA LYS A 26 0.266 5.115 6.181 1.00 0.00 C ATOM 339 C LYS A 26 -1.060 5.664 5.666 1.00 0.00 C ATOM 340 O LYS A 26 -2.131 5.197 6.054 1.00 0.00 O ATOM 341 CB LYS A 26 0.873 6.087 7.195 1.00 0.00 C ATOM 342 CG LYS A 26 2.044 5.505 7.969 1.00 0.00 C ATOM 343 CD LYS A 26 2.791 6.580 8.740 1.00 0.00 C ATOM 344 CE LYS A 26 2.004 7.042 9.958 1.00 0.00 C ATOM 345 NZ LYS A 26 1.901 5.972 10.989 1.00 0.00 N ATOM 0 H LYS A 26 2.140 5.233 5.248 1.00 0.00 H new ATOM 0 HA LYS A 26 0.078 4.160 6.671 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.204 6.985 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.100 6.395 7.899 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.682 4.744 8.661 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.727 5.009 7.279 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.760 6.195 9.057 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.984 7.431 8.086 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.486 7.919 10.391 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.004 7.347 9.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.623 6.392 11.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.186 5.276 10.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.822 5.500 11.093 1.00 0.00 H new ATOM 359 N VAL A 27 -0.982 6.659 4.787 1.00 0.00 N ATOM 360 CA VAL A 27 -2.176 7.271 4.216 1.00 0.00 C ATOM 361 C VAL A 27 -3.019 6.241 3.473 1.00 0.00 C ATOM 362 O VAL A 27 -4.238 6.184 3.639 1.00 0.00 O ATOM 363 CB VAL A 27 -1.814 8.415 3.250 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.068 8.996 2.617 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.023 9.493 3.976 1.00 0.00 C ATOM 0 H VAL A 27 -0.104 7.058 4.455 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.752 7.677 5.048 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.189 8.012 2.453 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.792 9.803 1.938 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.590 8.217 2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.722 9.386 3.397 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.775 10.294 3.279 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.622 9.895 4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.105 9.063 4.376 1.00 0.00 H new ATOM 375 N HIS A 28 -2.362 5.427 2.653 1.00 0.00 N ATOM 376 CA HIS A 28 -3.052 4.397 1.884 1.00 0.00 C ATOM 377 C HIS A 28 -4.061 3.654 2.755 1.00 0.00 C ATOM 378 O HIS A 28 -5.267 3.719 2.516 1.00 0.00 O ATOM 379 CB HIS A 28 -2.044 3.409 1.296 1.00 0.00 C ATOM 380 CG HIS A 28 -2.680 2.272 0.559 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.145 2.379 -0.735 1.00 0.00 N ATOM 382 CD2 HIS A 28 -2.926 0.996 0.940 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.651 1.220 -1.117 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.530 0.364 -0.119 1.00 0.00 N ATOM 0 H HIS A 28 -1.354 5.460 2.504 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.589 4.884 1.070 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.377 3.943 0.619 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.427 3.010 2.101 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.691 0.557 1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.089 1.009 -2.081 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.836 -0.609 -0.132 1.00 0.00 H new ATOM 392 N ILE A 29 -3.560 2.948 3.763 1.00 0.00 N ATOM 393 CA ILE A 29 -4.418 2.193 4.668 1.00 0.00 C ATOM 394 C ILE A 29 -5.351 3.119 5.440 1.00 0.00 C ATOM 395 O ILE A 29 -6.540 2.839 5.583 1.00 0.00 O ATOM 396 CB ILE A 29 -3.590 1.365 5.668 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.798 0.281 4.934 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.498 0.745 6.720 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.706 -0.342 5.775 1.00 0.00 C ATOM 0 H ILE A 29 -2.564 2.883 3.974 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.010 1.516 4.052 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.884 2.027 6.169 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.484 -0.500 4.607 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.354 0.712 4.037 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.899 0.163 7.420 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.022 1.534 7.260 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.225 0.093 6.235 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.186 -1.102 5.191 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.998 0.428 6.081 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.146 -0.802 6.660 1.00 0.00 H new ATOM 411 N GLU A 30 -4.802 4.225 5.935 1.00 0.00 N ATOM 412 CA GLU A 30 -5.587 5.193 6.693 1.00 0.00 C ATOM 413 C GLU A 30 -6.945 5.425 6.036 1.00 0.00 C ATOM 414 O GLU A 30 -7.901 5.839 6.693 1.00 0.00 O ATOM 415 CB GLU A 30 -4.830 6.518 6.808 1.00 0.00 C ATOM 416 CG GLU A 30 -3.931 6.601 8.030 1.00 0.00 C ATOM 417 CD GLU A 30 -3.404 8.002 8.271 1.00 0.00 C ATOM 418 OE1 GLU A 30 -2.761 8.559 7.356 1.00 0.00 O ATOM 419 OE2 GLU A 30 -3.632 8.541 9.374 1.00 0.00 O ATOM 0 H GLU A 30 -3.819 4.472 5.825 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.750 4.789 7.692 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.225 6.660 5.912 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.549 7.336 6.840 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.486 6.269 8.908 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.091 5.917 7.906 1.00 0.00 H new ATOM 426 N ARG A 31 -7.021 5.158 4.737 1.00 0.00 N ATOM 427 CA ARG A 31 -8.261 5.339 3.991 1.00 0.00 C ATOM 428 C ARG A 31 -8.593 4.092 3.177 1.00 0.00 C ATOM 429 O ARG A 31 -9.588 3.415 3.438 1.00 0.00 O ATOM 430 CB ARG A 31 -8.150 6.551 3.064 1.00 0.00 C ATOM 431 CG ARG A 31 -7.820 7.845 3.790 1.00 0.00 C ATOM 432 CD ARG A 31 -7.155 8.850 2.863 1.00 0.00 C ATOM 433 NE ARG A 31 -8.107 9.449 1.932 1.00 0.00 N ATOM 434 CZ ARG A 31 -8.913 10.456 2.251 1.00 0.00 C ATOM 435 NH1 ARG A 31 -8.882 10.972 3.472 1.00 0.00 N ATOM 436 NH2 ARG A 31 -9.752 10.947 1.348 1.00 0.00 N ATOM 0 H ARG A 31 -6.239 4.816 4.179 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.065 5.509 4.707 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.380 6.357 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.091 6.675 2.528 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.733 8.276 4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.161 7.633 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.685 9.635 3.456 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.361 8.356 2.302 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.156 9.074 0.985 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.239 10.596 4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.502 11.745 3.715 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.779 10.551 0.408 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.370 11.720 1.594 1.00 0.00 H new ATOM 450 N VAL A 32 -7.754 3.794 2.191 1.00 0.00 N ATOM 451 CA VAL A 32 -7.958 2.628 1.339 1.00 0.00 C ATOM 452 C VAL A 32 -8.430 1.429 2.153 1.00 0.00 C ATOM 453 O VAL A 32 -9.439 0.801 1.827 1.00 0.00 O ATOM 454 CB VAL A 32 -6.668 2.248 0.588 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.904 1.038 -0.303 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.158 3.429 -0.225 1.00 0.00 C ATOM 0 H VAL A 32 -6.926 4.344 1.962 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.726 2.897 0.614 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.906 1.985 1.321 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.981 0.785 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.219 0.192 0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.681 1.269 -1.031 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.246 3.143 -0.749 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.916 3.726 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.946 4.265 0.441 1.00 0.00 H new ATOM 466 N HIS A 33 -7.696 1.115 3.216 1.00 0.00 N ATOM 467 CA HIS A 33 -8.041 -0.009 4.079 1.00 0.00 C ATOM 468 C HIS A 33 -8.476 0.478 5.457 1.00 0.00 C ATOM 469 O HIS A 33 -7.662 0.586 6.375 1.00 0.00 O ATOM 470 CB HIS A 33 -6.851 -0.960 4.213 1.00 0.00 C ATOM 471 CG HIS A 33 -6.452 -1.607 2.923 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.897 -2.854 2.537 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.647 -1.172 1.925 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.381 -3.159 1.360 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.619 -2.154 0.967 1.00 0.00 N ATOM 0 H HIS A 33 -6.859 1.623 3.500 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.874 -0.544 3.623 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.999 -0.409 4.612 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.097 -1.736 4.938 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.124 -0.228 1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.553 -4.074 0.812 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.095 -2.114 0.093 1.00 0.00 H new