USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 15 CYS SG : rot -140:sc= 0.192 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -0.125 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.622 K(o=-1.4,f=-6.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.849 K(o=-1.4,f=-6.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00472 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -2.33! C(o=-2.3!,f=-5.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0303 USER MOD Single : A 27 HIS : no HD1:sc= -0.164 X(o=-0.16,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.975 K(o=-0.98,f=-2.4) USER MOD Single : A 30 GLN : amide:sc= -1.78 K(o=-1.8,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.873 4.685 -4.603 1.00 0.00 N ATOM 103 CA LYS A 11 3.573 5.132 -3.248 1.00 0.00 C ATOM 104 C LYS A 11 4.777 4.938 -2.333 1.00 0.00 C ATOM 105 O LYS A 11 5.492 3.939 -2.410 1.00 0.00 O ATOM 106 CB LYS A 11 2.368 4.370 -2.692 1.00 0.00 C ATOM 107 CG LYS A 11 1.033 5.000 -3.048 1.00 0.00 C ATOM 108 CD LYS A 11 0.498 4.467 -4.367 1.00 0.00 C ATOM 109 CE LYS A 11 -1.022 4.475 -4.396 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.558 3.786 -5.603 1.00 0.00 N ATOM 0 HA LYS A 11 3.336 6.195 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.390 3.348 -3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.455 4.311 -1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.312 4.800 -2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.146 6.082 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.882 5.073 -5.188 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.861 3.451 -4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.405 3.987 -3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.380 5.504 -4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.597 3.813 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.214 4.266 -6.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.238 2.797 -5.609 1.00 0.00 H new ATOM 124 N PRO A 12 5.008 5.915 -1.442 1.00 0.00 N ATOM 125 CA PRO A 12 6.124 5.873 -0.493 1.00 0.00 C ATOM 126 C PRO A 12 5.934 4.806 0.580 1.00 0.00 C ATOM 127 O PRO A 12 6.896 4.365 1.208 1.00 0.00 O ATOM 128 CB PRO A 12 6.110 7.269 0.133 1.00 0.00 C ATOM 129 CG PRO A 12 4.702 7.735 -0.011 1.00 0.00 C ATOM 130 CD PRO A 12 4.197 7.134 -1.293 1.00 0.00 C ATOM 0 HA PRO A 12 7.065 5.619 -0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.411 7.236 1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.803 7.938 -0.377 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.096 7.414 0.836 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.652 8.823 -0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.133 6.904 -1.237 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.333 7.812 -2.135 1.00 0.00 H new ATOM 138 N TYR A 13 4.687 4.395 0.783 1.00 0.00 N ATOM 139 CA TYR A 13 4.370 3.381 1.782 1.00 0.00 C ATOM 140 C TYR A 13 3.789 2.133 1.125 1.00 0.00 C ATOM 141 O TYR A 13 3.022 2.222 0.166 1.00 0.00 O ATOM 142 CB TYR A 13 3.382 3.937 2.809 1.00 0.00 C ATOM 143 CG TYR A 13 3.855 5.209 3.477 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.668 5.164 4.603 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.489 6.454 2.982 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.102 6.323 5.217 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.919 7.618 3.589 1.00 0.00 C ATOM 148 CZ TYR A 13 4.725 7.548 4.706 1.00 0.00 C ATOM 149 OH TYR A 13 5.155 8.705 5.314 1.00 0.00 O ATOM 0 H TYR A 13 3.880 4.748 0.269 1.00 0.00 H new ATOM 0 HA TYR A 13 5.295 3.106 2.290 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.428 4.128 2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.201 3.181 3.573 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.966 4.207 5.005 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.858 6.513 2.108 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.733 6.271 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.625 8.578 3.191 1.00 0.00 H new ATOM 0 HH TYR A 13 4.802 9.480 4.829 1.00 0.00 H new ATOM 159 N SER A 14 4.159 0.969 1.649 1.00 0.00 N ATOM 160 CA SER A 14 3.678 -0.299 1.113 1.00 0.00 C ATOM 161 C SER A 14 3.536 -1.339 2.221 1.00 0.00 C ATOM 162 O SER A 14 4.344 -1.388 3.149 1.00 0.00 O ATOM 163 CB SER A 14 4.630 -0.815 0.033 1.00 0.00 C ATOM 164 OG SER A 14 5.906 -1.108 0.576 1.00 0.00 O ATOM 0 H SER A 14 4.791 0.878 2.445 1.00 0.00 H new ATOM 0 HA SER A 14 2.697 -0.129 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.212 -1.711 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.729 -0.069 -0.755 1.00 0.00 H new ATOM 0 HG SER A 14 6.496 -1.438 -0.134 1.00 0.00 H new ATOM 170 N CYS A 15 2.503 -2.168 2.117 1.00 0.00 N ATOM 171 CA CYS A 15 2.253 -3.207 3.108 1.00 0.00 C ATOM 172 C CYS A 15 3.009 -4.486 2.758 1.00 0.00 C ATOM 173 O CYS A 15 2.659 -5.185 1.808 1.00 0.00 O ATOM 174 CB CYS A 15 0.754 -3.498 3.206 1.00 0.00 C ATOM 175 SG CYS A 15 0.349 -5.003 4.149 1.00 0.00 S ATOM 0 H CYS A 15 1.825 -2.140 1.355 1.00 0.00 H new ATOM 0 HA CYS A 15 2.610 -2.847 4.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.259 -2.646 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.346 -3.592 2.199 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.623 -5.635 3.561 1.00 0.00 H new ATOM 180 N ASN A 16 4.046 -4.784 3.533 1.00 0.00 N ATOM 181 CA ASN A 16 4.852 -5.979 3.305 1.00 0.00 C ATOM 182 C ASN A 16 4.270 -7.177 4.049 1.00 0.00 C ATOM 183 O ASN A 16 4.997 -7.939 4.687 1.00 0.00 O ATOM 184 CB ASN A 16 6.295 -5.739 3.753 1.00 0.00 C ATOM 185 CG ASN A 16 6.404 -5.487 5.244 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.622 -6.018 6.033 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.376 -4.673 5.638 1.00 0.00 N ATOM 0 H ASN A 16 4.349 -4.216 4.324 1.00 0.00 H new ATOM 0 HA ASN A 16 4.841 -6.196 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.903 -6.604 3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.703 -4.885 3.212 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.497 -4.466 6.629 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.001 -4.255 4.949 1.00 0.00 H new ATOM 194 N VAL A 17 2.953 -7.339 3.961 1.00 0.00 N ATOM 195 CA VAL A 17 2.273 -8.445 4.623 1.00 0.00 C ATOM 196 C VAL A 17 1.288 -9.128 3.681 1.00 0.00 C ATOM 197 O VAL A 17 1.331 -10.344 3.494 1.00 0.00 O ATOM 198 CB VAL A 17 1.519 -7.970 5.879 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.846 -9.143 6.575 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.466 -7.250 6.827 1.00 0.00 C ATOM 0 H VAL A 17 2.336 -6.718 3.437 1.00 0.00 H new ATOM 0 HA VAL A 17 3.043 -9.158 4.918 1.00 0.00 H new ATOM 0 HB VAL A 17 0.744 -7.268 5.572 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.319 -8.787 7.460 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.136 -9.612 5.894 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.600 -9.872 6.871 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.917 -6.921 7.709 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.264 -7.928 7.128 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.896 -6.384 6.324 1.00 0.00 H new ATOM 210 N CYS A 18 0.400 -8.336 3.088 1.00 0.00 N ATOM 211 CA CYS A 18 -0.597 -8.863 2.164 1.00 0.00 C ATOM 212 C CYS A 18 -0.377 -8.316 0.756 1.00 0.00 C ATOM 213 O CYS A 18 -0.494 -9.043 -0.229 1.00 0.00 O ATOM 214 CB CYS A 18 -2.006 -8.510 2.645 1.00 0.00 C ATOM 215 SG CYS A 18 -2.471 -6.769 2.372 1.00 0.00 S ATOM 0 H CYS A 18 0.351 -7.327 3.231 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.491 -9.947 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.724 -9.151 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.081 -8.732 3.709 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.717 -6.201 3.515 1.00 0.00 H new ATOM 220 N GLY A 19 -0.056 -7.028 0.671 1.00 0.00 N ATOM 221 CA GLY A 19 0.176 -6.405 -0.619 1.00 0.00 C ATOM 222 C GLY A 19 -0.701 -5.189 -0.842 1.00 0.00 C ATOM 223 O GLY A 19 -1.708 -5.260 -1.547 1.00 0.00 O ATOM 0 H GLY A 19 0.047 -6.405 1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.223 -6.112 -0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.010 -7.133 -1.409 1.00 0.00 H new ATOM 227 N LYS A 20 -0.320 -4.068 -0.238 1.00 0.00 N ATOM 228 CA LYS A 20 -1.078 -2.830 -0.373 1.00 0.00 C ATOM 229 C LYS A 20 -0.144 -1.629 -0.481 1.00 0.00 C ATOM 230 O LYS A 20 1.049 -1.731 -0.196 1.00 0.00 O ATOM 231 CB LYS A 20 -2.019 -2.652 0.821 1.00 0.00 C ATOM 232 CG LYS A 20 -3.165 -1.692 0.553 1.00 0.00 C ATOM 233 CD LYS A 20 -4.346 -1.964 1.470 1.00 0.00 C ATOM 234 CE LYS A 20 -5.653 -1.493 0.850 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.836 -2.094 1.527 1.00 0.00 N ATOM 0 H LYS A 20 0.510 -3.992 0.350 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.668 -2.892 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.427 -3.624 1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.445 -2.291 1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.823 -0.667 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.481 -1.783 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.406 -3.032 1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.192 -1.459 2.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.713 -0.406 0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.668 -1.755 -0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.707 -1.748 1.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.792 -3.130 1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.836 -1.824 2.531 1.00 0.00 H new ATOM 249 N ALA A 21 -0.694 -0.492 -0.893 1.00 0.00 N ATOM 250 CA ALA A 21 0.089 0.729 -1.035 1.00 0.00 C ATOM 251 C ALA A 21 -0.663 1.932 -0.478 1.00 0.00 C ATOM 252 O ALA A 21 -1.885 2.023 -0.599 1.00 0.00 O ATOM 253 CB ALA A 21 0.449 0.958 -2.496 1.00 0.00 C ATOM 0 H ALA A 21 -1.680 -0.391 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 21 1.008 0.611 -0.460 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.034 1.873 -2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.035 0.115 -2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.463 1.050 -3.085 1.00 0.00 H new ATOM 259 N PHE A 22 0.073 2.854 0.134 1.00 0.00 N ATOM 260 CA PHE A 22 -0.526 4.051 0.711 1.00 0.00 C ATOM 261 C PHE A 22 0.343 5.277 0.444 1.00 0.00 C ATOM 262 O PHE A 22 1.545 5.159 0.206 1.00 0.00 O ATOM 263 CB PHE A 22 -0.725 3.872 2.218 1.00 0.00 C ATOM 264 CG PHE A 22 -1.203 2.500 2.600 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.348 1.411 2.538 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.507 2.300 3.022 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.786 0.148 2.888 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.951 1.039 3.374 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.089 -0.038 3.308 1.00 0.00 C ATOM 0 H PHE A 22 1.085 2.795 0.243 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.496 4.205 0.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.217 4.075 2.728 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.444 4.610 2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.672 1.551 2.212 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.185 3.139 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.110 -0.693 2.833 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.971 0.896 3.700 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.433 -1.024 3.584 1.00 0.00 H new ATOM 279 N VAL A 23 -0.274 6.453 0.485 1.00 0.00 N ATOM 280 CA VAL A 23 0.441 7.701 0.249 1.00 0.00 C ATOM 281 C VAL A 23 1.027 8.253 1.544 1.00 0.00 C ATOM 282 O VAL A 23 2.151 8.757 1.565 1.00 0.00 O ATOM 283 CB VAL A 23 -0.478 8.764 -0.381 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.287 10.057 -0.620 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.083 8.245 -1.677 1.00 0.00 C ATOM 0 H VAL A 23 -1.269 6.568 0.680 1.00 0.00 H new ATOM 0 HA VAL A 23 1.251 7.475 -0.445 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.291 8.974 0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.378 10.796 -1.066 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.667 10.436 0.329 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.122 9.867 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.730 9.009 -2.108 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.286 8.005 -2.380 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.668 7.348 -1.472 1.00 0.00 H new ATOM 295 N LEU A 24 0.258 8.155 2.622 1.00 0.00 N ATOM 296 CA LEU A 24 0.700 8.645 3.924 1.00 0.00 C ATOM 297 C LEU A 24 1.066 7.486 4.845 1.00 0.00 C ATOM 298 O LEU A 24 0.829 6.323 4.521 1.00 0.00 O ATOM 299 CB LEU A 24 -0.394 9.498 4.568 1.00 0.00 C ATOM 300 CG LEU A 24 -1.009 10.582 3.683 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.346 11.037 4.246 1.00 0.00 C ATOM 302 CD2 LEU A 24 -0.057 11.762 3.546 1.00 0.00 C ATOM 0 H LEU A 24 -0.674 7.741 2.621 1.00 0.00 H new ATOM 0 HA LEU A 24 1.588 9.259 3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.192 8.836 4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.021 9.975 5.456 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.180 10.161 2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.768 11.809 3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.029 10.189 4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.201 11.440 5.248 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.511 12.524 2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.146 12.182 4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.877 11.426 3.096 1.00 0.00 H new ATOM 314 N SER A 25 1.645 7.812 5.997 1.00 0.00 N ATOM 315 CA SER A 25 2.046 6.799 6.965 1.00 0.00 C ATOM 316 C SER A 25 0.844 6.311 7.769 1.00 0.00 C ATOM 317 O SER A 25 0.669 5.110 7.977 1.00 0.00 O ATOM 318 CB SER A 25 3.112 7.358 7.909 1.00 0.00 C ATOM 319 OG SER A 25 2.598 8.429 8.682 1.00 0.00 O ATOM 0 H SER A 25 1.847 8.770 6.282 1.00 0.00 H new ATOM 0 HA SER A 25 2.463 5.954 6.418 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.468 6.567 8.569 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.970 7.702 7.331 1.00 0.00 H new ATOM 0 HG SER A 25 3.298 8.768 9.278 1.00 0.00 H new ATOM 325 N ALA A 26 0.020 7.251 8.220 1.00 0.00 N ATOM 326 CA ALA A 26 -1.166 6.918 8.999 1.00 0.00 C ATOM 327 C ALA A 26 -2.028 5.890 8.274 1.00 0.00 C ATOM 328 O ALA A 26 -2.488 4.917 8.874 1.00 0.00 O ATOM 329 CB ALA A 26 -1.973 8.173 9.294 1.00 0.00 C ATOM 0 H ALA A 26 0.152 8.250 8.059 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.840 6.479 9.942 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.856 7.909 9.876 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.361 8.874 9.861 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.282 8.636 8.357 1.00 0.00 H new ATOM 335 N HIS A 27 -2.244 6.111 6.982 1.00 0.00 N ATOM 336 CA HIS A 27 -3.052 5.203 6.175 1.00 0.00 C ATOM 337 C HIS A 27 -2.514 3.778 6.258 1.00 0.00 C ATOM 338 O HIS A 27 -3.267 2.833 6.499 1.00 0.00 O ATOM 339 CB HIS A 27 -3.077 5.667 4.718 1.00 0.00 C ATOM 340 CG HIS A 27 -3.987 6.832 4.476 1.00 0.00 C ATOM 341 ND1 HIS A 27 -4.098 7.458 3.253 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.832 7.483 5.309 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.971 8.446 3.344 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.432 8.482 4.581 1.00 0.00 N ATOM 0 H HIS A 27 -1.871 6.911 6.471 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.068 5.213 6.569 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.066 5.937 4.414 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.389 4.836 4.086 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.003 7.259 6.352 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.259 9.111 2.543 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.121 9.144 4.938 1.00 0.00 H new ATOM 352 N LEU A 28 -1.210 3.630 6.058 1.00 0.00 N ATOM 353 CA LEU A 28 -0.571 2.320 6.109 1.00 0.00 C ATOM 354 C LEU A 28 -0.716 1.698 7.494 1.00 0.00 C ATOM 355 O LEU A 28 -0.981 0.503 7.624 1.00 0.00 O ATOM 356 CB LEU A 28 0.909 2.437 5.743 1.00 0.00 C ATOM 357 CG LEU A 28 1.776 1.216 6.052 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.388 0.047 5.160 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.251 1.551 5.882 1.00 0.00 C ATOM 0 H LEU A 28 -0.573 4.402 5.859 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.067 1.673 5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.983 2.650 4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.326 3.296 6.269 1.00 0.00 H new ATOM 0 HG LEU A 28 1.607 0.928 7.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.015 -0.813 5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.342 -0.209 5.331 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.528 0.325 4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.852 0.670 6.106 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.437 1.865 4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.522 2.358 6.563 1.00 0.00 H new ATOM 371 N ASN A 29 -0.543 2.517 8.527 1.00 0.00 N ATOM 372 CA ASN A 29 -0.656 2.047 9.903 1.00 0.00 C ATOM 373 C ASN A 29 -2.063 1.529 10.187 1.00 0.00 C ATOM 374 O ASN A 29 -2.235 0.489 10.821 1.00 0.00 O ATOM 375 CB ASN A 29 -0.308 3.173 10.878 1.00 0.00 C ATOM 376 CG ASN A 29 0.993 3.866 10.522 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.791 3.348 9.740 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.213 5.043 11.096 1.00 0.00 N ATOM 0 H ASN A 29 -0.324 3.509 8.437 1.00 0.00 H new ATOM 0 HA ASN A 29 0.048 1.226 10.040 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.116 3.905 10.886 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.236 2.767 11.887 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.071 5.556 10.895 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.524 5.434 11.738 1.00 0.00 H new ATOM 385 N GLN A 30 -3.064 2.263 9.712 1.00 0.00 N ATOM 386 CA GLN A 30 -4.456 1.878 9.915 1.00 0.00 C ATOM 387 C GLN A 30 -4.754 0.542 9.243 1.00 0.00 C ATOM 388 O GLN A 30 -5.671 -0.176 9.645 1.00 0.00 O ATOM 389 CB GLN A 30 -5.391 2.958 9.368 1.00 0.00 C ATOM 390 CG GLN A 30 -5.358 4.252 10.165 1.00 0.00 C ATOM 391 CD GLN A 30 -5.612 4.033 11.644 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.692 3.736 12.407 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.865 4.179 12.058 1.00 0.00 N ATOM 0 H GLN A 30 -2.937 3.127 9.184 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.625 1.771 10.986 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.121 3.171 8.334 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.411 2.573 9.358 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.387 4.730 10.034 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.107 4.937 9.769 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.597 4.426 11.392 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.096 4.044 13.042 1.00 0.00 H new ATOM 402 N HIS A 31 -3.975 0.214 8.217 1.00 0.00 N ATOM 403 CA HIS A 31 -4.157 -1.037 7.489 1.00 0.00 C ATOM 404 C HIS A 31 -3.554 -2.207 8.260 1.00 0.00 C ATOM 405 O HIS A 31 -4.155 -3.278 8.353 1.00 0.00 O ATOM 406 CB HIS A 31 -3.518 -0.942 6.103 1.00 0.00 C ATOM 407 CG HIS A 31 -3.506 -2.241 5.358 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.646 -2.830 4.854 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.483 -3.065 5.032 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.325 -3.961 4.251 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.018 -4.127 4.344 1.00 0.00 N ATOM 0 H HIS A 31 -3.212 0.796 7.871 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.227 -1.211 7.377 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.057 -0.200 5.514 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.494 -0.583 6.208 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.590 -2.452 4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.440 -2.915 5.269 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.014 -4.635 3.765 1.00 0.00 H new ATOM 419 N LEU A 32 -2.364 -1.996 8.812 1.00 0.00 N ATOM 420 CA LEU A 32 -1.680 -3.034 9.575 1.00 0.00 C ATOM 421 C LEU A 32 -2.597 -3.616 10.646 1.00 0.00 C ATOM 422 O LEU A 32 -2.441 -4.768 11.051 1.00 0.00 O ATOM 423 CB LEU A 32 -0.415 -2.467 10.223 1.00 0.00 C ATOM 424 CG LEU A 32 0.671 -1.982 9.263 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.754 -1.227 10.019 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.270 -3.155 8.500 1.00 0.00 C ATOM 0 H LEU A 32 -1.853 -1.116 8.745 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.402 -3.833 8.888 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.702 -1.635 10.866 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.014 -3.234 10.868 1.00 0.00 H new ATOM 0 HG LEU A 32 0.216 -1.300 8.544 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.518 -0.889 9.319 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.314 -0.364 10.520 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.206 -1.885 10.761 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.041 -2.792 7.821 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.710 -3.861 9.205 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.488 -3.654 7.927 1.00 0.00 H new ATOM 438 N ARG A 33 -3.553 -2.812 11.100 1.00 0.00 N ATOM 439 CA ARG A 33 -4.496 -3.248 12.123 1.00 0.00 C ATOM 440 C ARG A 33 -5.196 -4.538 11.703 1.00 0.00 C ATOM 441 O ARG A 33 -5.483 -5.399 12.534 1.00 0.00 O ATOM 442 CB ARG A 33 -5.533 -2.156 12.390 1.00 0.00 C ATOM 443 CG ARG A 33 -4.926 -0.832 12.826 1.00 0.00 C ATOM 444 CD ARG A 33 -5.960 0.065 13.487 1.00 0.00 C ATOM 445 NE ARG A 33 -6.867 0.665 12.512 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.868 1.474 12.840 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.090 1.777 14.112 1.00 0.00 N ATOM 448 NH2 ARG A 33 -8.650 1.981 11.896 1.00 0.00 N ATOM 0 H ARG A 33 -3.695 -1.855 10.776 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.937 -3.440 13.039 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.121 -1.996 11.486 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.222 -2.502 13.161 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.107 -1.018 13.521 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.501 -0.323 11.961 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.535 -0.515 14.208 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.453 0.853 14.044 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.724 0.451 11.525 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.491 1.389 14.841 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.859 2.399 14.361 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.483 1.750 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.418 2.602 12.149 1.00 0.00 H new ATOM 462 N VAL A 34 -5.469 -4.662 10.408 1.00 0.00 N ATOM 463 CA VAL A 34 -6.135 -5.846 9.878 1.00 0.00 C ATOM 464 C VAL A 34 -5.236 -7.073 9.977 1.00 0.00 C ATOM 465 O VAL A 34 -5.701 -8.208 9.864 1.00 0.00 O ATOM 466 CB VAL A 34 -6.550 -5.645 8.408 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.460 -4.434 8.271 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.322 -5.502 7.523 1.00 0.00 C ATOM 0 H VAL A 34 -5.239 -3.958 9.707 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.028 -6.004 10.482 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.104 -6.525 8.081 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.743 -4.308 7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.356 -4.582 8.874 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.934 -3.543 8.615 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.634 -5.361 6.488 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.738 -4.640 7.847 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.712 -6.402 7.599 1.00 0.00 H new ATOM 478 N HIS A 35 -3.945 -6.839 10.190 1.00 0.00 N ATOM 479 CA HIS A 35 -2.979 -7.926 10.306 1.00 0.00 C ATOM 480 C HIS A 35 -2.627 -8.185 11.768 1.00 0.00 C ATOM 481 O HIS A 35 -2.724 -9.314 12.251 1.00 0.00 O ATOM 482 CB HIS A 35 -1.713 -7.598 9.515 1.00 0.00 C ATOM 483 CG HIS A 35 -1.974 -7.270 8.077 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.873 -7.966 7.297 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.448 -6.312 7.278 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.889 -7.451 6.080 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.033 -6.446 6.042 1.00 0.00 N ATOM 0 H HIS A 35 -3.543 -5.906 10.286 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.432 -8.828 9.894 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.209 -6.754 9.986 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.031 -8.447 9.568 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.707 -5.579 7.560 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.498 -7.794 5.257 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.838 -5.864 5.227 1.00 0.00 H new