USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 185 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 -2:sc= -0.336 USER MOD Set 1.2: A 18 CYS SG : rot -63:sc= -1.72 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 171:sc= 0.268 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.26 K(o=-8.5,f=-11) USER MOD Set 1.5: A 32 HIS : no HE2:sc= -1.51 K(o=-8.5,f=-9.3!) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -3.92! C(o=-8.5!,f=-8.7!) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0159) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0575 K(o=-0.058,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= -0.122 (180deg=-0.615) USER MOD ----------------------------------------------------------------- ATOM 138 N PHE A 13 3.659 11.580 -4.182 1.00 0.00 N ATOM 139 CA PHE A 13 4.349 10.296 -4.223 1.00 0.00 C ATOM 140 C PHE A 13 3.763 9.332 -3.195 1.00 0.00 C ATOM 141 O PHE A 13 3.831 9.573 -1.990 1.00 0.00 O ATOM 142 CB PHE A 13 5.845 10.487 -3.965 1.00 0.00 C ATOM 143 CG PHE A 13 6.527 11.336 -4.999 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.932 10.789 -6.206 1.00 0.00 C ATOM 145 CD2 PHE A 13 6.765 12.681 -4.764 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.561 11.568 -7.159 1.00 0.00 C ATOM 147 CE2 PHE A 13 7.393 13.465 -5.713 1.00 0.00 C ATOM 148 CZ PHE A 13 7.791 12.907 -6.913 1.00 0.00 C ATOM 0 HA PHE A 13 4.211 9.869 -5.217 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.981 10.943 -2.984 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.328 9.510 -3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.754 9.742 -6.404 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.456 13.122 -3.828 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.872 11.129 -8.096 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.572 14.512 -5.517 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.281 13.517 -7.657 1.00 0.00 H new ATOM 158 N LYS A 14 3.187 8.237 -3.681 1.00 0.00 N ATOM 159 CA LYS A 14 2.590 7.234 -2.808 1.00 0.00 C ATOM 160 C LYS A 14 2.969 5.827 -3.256 1.00 0.00 C ATOM 161 O LYS A 14 2.815 5.474 -4.426 1.00 0.00 O ATOM 162 CB LYS A 14 1.067 7.383 -2.793 1.00 0.00 C ATOM 163 CG LYS A 14 0.589 8.694 -2.191 1.00 0.00 C ATOM 164 CD LYS A 14 -0.860 8.607 -1.743 1.00 0.00 C ATOM 165 CE LYS A 14 -1.813 8.652 -2.927 1.00 0.00 C ATOM 166 NZ LYS A 14 -1.961 10.032 -3.468 1.00 0.00 N ATOM 0 H LYS A 14 3.121 8.022 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 14 2.975 7.391 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.693 7.304 -3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.635 6.556 -2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.219 8.956 -1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.696 9.493 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.015 7.683 -1.185 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.082 9.430 -1.064 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.447 7.991 -3.713 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.789 8.275 -2.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.669 10.032 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.269 10.672 -2.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.048 10.357 -3.845 1.00 0.00 H new ATOM 180 N CYS A 15 3.464 5.025 -2.319 1.00 0.00 N ATOM 181 CA CYS A 15 3.864 3.655 -2.617 1.00 0.00 C ATOM 182 C CYS A 15 2.776 2.929 -3.403 1.00 0.00 C ATOM 183 O CYS A 15 1.619 2.885 -2.986 1.00 0.00 O ATOM 184 CB CYS A 15 4.166 2.897 -1.322 1.00 0.00 C ATOM 185 SG CYS A 15 5.035 1.316 -1.572 1.00 0.00 S ATOM 0 H CYS A 15 3.598 5.301 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 15 4.766 3.691 -3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.769 3.533 -0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.229 2.706 -0.799 1.00 0.00 H new ATOM 0 HG CYS A 15 5.195 1.105 -2.845 1.00 0.00 H new ATOM 190 N VAL A 16 3.157 2.361 -4.543 1.00 0.00 N ATOM 191 CA VAL A 16 2.215 1.636 -5.387 1.00 0.00 C ATOM 192 C VAL A 16 1.957 0.235 -4.844 1.00 0.00 C ATOM 193 O VAL A 16 1.364 -0.604 -5.522 1.00 0.00 O ATOM 194 CB VAL A 16 2.728 1.527 -6.835 1.00 0.00 C ATOM 195 CG1 VAL A 16 3.879 0.536 -6.921 1.00 0.00 C ATOM 196 CG2 VAL A 16 1.598 1.127 -7.772 1.00 0.00 C ATOM 0 H VAL A 16 4.111 2.389 -4.903 1.00 0.00 H new ATOM 0 HA VAL A 16 1.284 2.202 -5.381 1.00 0.00 H new ATOM 0 HB VAL A 16 3.098 2.504 -7.145 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.228 0.472 -7.952 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.696 0.870 -6.281 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.539 -0.446 -6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.979 1.055 -8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.196 0.161 -7.466 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.809 1.878 -7.732 1.00 0.00 H new ATOM 206 N GLU A 17 2.405 -0.010 -3.617 1.00 0.00 N ATOM 207 CA GLU A 17 2.222 -1.311 -2.983 1.00 0.00 C ATOM 208 C GLU A 17 1.333 -1.194 -1.748 1.00 0.00 C ATOM 209 O GLU A 17 0.462 -2.033 -1.514 1.00 0.00 O ATOM 210 CB GLU A 17 3.576 -1.909 -2.596 1.00 0.00 C ATOM 211 CG GLU A 17 4.542 -2.033 -3.762 1.00 0.00 C ATOM 212 CD GLU A 17 5.992 -2.058 -3.317 1.00 0.00 C ATOM 213 OE1 GLU A 17 6.383 -1.179 -2.521 1.00 0.00 O ATOM 214 OE2 GLU A 17 6.735 -2.957 -3.765 1.00 0.00 O ATOM 0 H GLU A 17 2.897 0.674 -3.042 1.00 0.00 H new ATOM 0 HA GLU A 17 1.733 -1.971 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.030 -1.289 -1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.417 -2.895 -2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.320 -2.944 -4.318 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.390 -1.198 -4.446 1.00 0.00 H new ATOM 221 N CYS A 18 1.559 -0.148 -0.961 1.00 0.00 N ATOM 222 CA CYS A 18 0.781 0.080 0.251 1.00 0.00 C ATOM 223 C CYS A 18 0.005 1.391 0.161 1.00 0.00 C ATOM 224 O CYS A 18 -1.060 1.537 0.759 1.00 0.00 O ATOM 225 CB CYS A 18 1.698 0.100 1.475 1.00 0.00 C ATOM 226 SG CYS A 18 2.963 1.410 1.434 1.00 0.00 S ATOM 0 H CYS A 18 2.275 0.556 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 18 0.068 -0.738 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.089 0.226 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.194 -0.867 1.560 1.00 0.00 H new ATOM 0 HG CYS A 18 3.763 1.209 0.429 1.00 0.00 H new ATOM 231 N GLY A 19 0.549 2.343 -0.592 1.00 0.00 N ATOM 232 CA GLY A 19 -0.104 3.630 -0.747 1.00 0.00 C ATOM 233 C GLY A 19 0.413 4.664 0.233 1.00 0.00 C ATOM 234 O GLY A 19 -0.280 5.631 0.551 1.00 0.00 O ATOM 0 H GLY A 19 1.430 2.246 -1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.047 3.991 -1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.178 3.508 -0.609 1.00 0.00 H new ATOM 238 N LYS A 20 1.635 4.462 0.714 1.00 0.00 N ATOM 239 CA LYS A 20 2.246 5.384 1.664 1.00 0.00 C ATOM 240 C LYS A 20 2.237 6.809 1.121 1.00 0.00 C ATOM 241 O LYS A 20 1.780 7.056 0.006 1.00 0.00 O ATOM 242 CB LYS A 20 3.682 4.953 1.972 1.00 0.00 C ATOM 243 CG LYS A 20 4.059 5.096 3.437 1.00 0.00 C ATOM 244 CD LYS A 20 5.563 5.018 3.636 1.00 0.00 C ATOM 245 CE LYS A 20 5.916 4.425 4.991 1.00 0.00 C ATOM 246 NZ LYS A 20 7.359 4.598 5.314 1.00 0.00 N ATOM 0 H LYS A 20 2.222 3.667 0.461 1.00 0.00 H new ATOM 0 HA LYS A 20 1.661 5.361 2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.813 3.913 1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.368 5.548 1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.690 6.048 3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.573 4.311 4.017 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.005 4.411 2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.995 6.015 3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.312 4.900 5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.667 3.364 4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.529 4.321 6.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.930 4.000 4.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.627 5.594 5.183 1.00 0.00 H new ATOM 260 N GLY A 21 2.748 7.745 1.917 1.00 0.00 N ATOM 261 CA GLY A 21 2.790 9.133 1.497 1.00 0.00 C ATOM 262 C GLY A 21 4.170 9.742 1.644 1.00 0.00 C ATOM 263 O GLY A 21 4.754 9.720 2.728 1.00 0.00 O ATOM 0 H GLY A 21 3.133 7.566 2.844 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.474 9.204 0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.077 9.709 2.087 1.00 0.00 H new ATOM 267 N PHE A 22 4.695 10.285 0.551 1.00 0.00 N ATOM 268 CA PHE A 22 6.017 10.900 0.562 1.00 0.00 C ATOM 269 C PHE A 22 5.963 12.316 -0.004 1.00 0.00 C ATOM 270 O PHE A 22 4.927 12.760 -0.497 1.00 0.00 O ATOM 271 CB PHE A 22 7.003 10.053 -0.246 1.00 0.00 C ATOM 272 CG PHE A 22 7.021 8.606 0.157 1.00 0.00 C ATOM 273 CD1 PHE A 22 6.075 7.724 -0.339 1.00 0.00 C ATOM 274 CD2 PHE A 22 7.984 8.129 1.032 1.00 0.00 C ATOM 275 CE1 PHE A 22 6.089 6.392 0.030 1.00 0.00 C ATOM 276 CE2 PHE A 22 8.003 6.798 1.404 1.00 0.00 C ATOM 277 CZ PHE A 22 7.053 5.928 0.903 1.00 0.00 C ATOM 0 H PHE A 22 4.225 10.312 -0.354 1.00 0.00 H new ATOM 0 HA PHE A 22 6.357 10.954 1.596 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.749 10.124 -1.304 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.005 10.467 -0.130 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.318 8.081 -1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.728 8.805 1.428 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.346 5.714 -0.364 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.760 6.438 2.086 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.065 4.888 1.194 1.00 0.00 H new ATOM 287 N SER A 23 7.088 13.020 0.072 1.00 0.00 N ATOM 288 CA SER A 23 7.169 14.388 -0.428 1.00 0.00 C ATOM 289 C SER A 23 7.822 14.425 -1.806 1.00 0.00 C ATOM 290 O SER A 23 7.456 15.235 -2.657 1.00 0.00 O ATOM 291 CB SER A 23 7.958 15.264 0.547 1.00 0.00 C ATOM 292 OG SER A 23 9.245 14.724 0.791 1.00 0.00 O ATOM 0 H SER A 23 7.956 12.666 0.475 1.00 0.00 H new ATOM 0 HA SER A 23 6.155 14.777 -0.516 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.054 16.271 0.140 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.412 15.350 1.487 1.00 0.00 H new ATOM 0 HG SER A 23 9.730 15.303 1.416 1.00 0.00 H new ATOM 298 N ARG A 24 8.792 13.541 -2.018 1.00 0.00 N ATOM 299 CA ARG A 24 9.498 13.473 -3.291 1.00 0.00 C ATOM 300 C ARG A 24 9.565 12.035 -3.799 1.00 0.00 C ATOM 301 O ARG A 24 9.217 11.097 -3.082 1.00 0.00 O ATOM 302 CB ARG A 24 10.912 14.040 -3.146 1.00 0.00 C ATOM 303 CG ARG A 24 11.618 13.598 -1.875 1.00 0.00 C ATOM 304 CD ARG A 24 12.974 14.270 -1.729 1.00 0.00 C ATOM 305 NE ARG A 24 12.886 15.528 -0.993 1.00 0.00 N ATOM 306 CZ ARG A 24 12.906 15.607 0.333 1.00 0.00 C ATOM 307 NH1 ARG A 24 13.012 14.507 1.064 1.00 0.00 N ATOM 308 NH2 ARG A 24 12.821 16.790 0.929 1.00 0.00 N ATOM 0 H ARG A 24 9.106 12.862 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 24 8.947 14.072 -4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.507 13.735 -4.007 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.861 15.129 -3.164 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.998 13.836 -1.011 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.746 12.516 -1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.659 13.596 -1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.394 14.457 -2.717 1.00 0.00 H new ATOM 0 HE ARG A 24 12.805 16.394 -1.526 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.079 13.597 0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.027 14.571 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.740 17.639 0.369 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.836 16.850 1.947 1.00 0.00 H new ATOM 322 N ARG A 25 10.014 11.872 -5.039 1.00 0.00 N ATOM 323 CA ARG A 25 10.125 10.549 -5.643 1.00 0.00 C ATOM 324 C ARG A 25 11.096 9.673 -4.858 1.00 0.00 C ATOM 325 O ARG A 25 10.741 8.583 -4.410 1.00 0.00 O ATOM 326 CB ARG A 25 10.587 10.667 -7.097 1.00 0.00 C ATOM 327 CG ARG A 25 11.887 11.436 -7.262 1.00 0.00 C ATOM 328 CD ARG A 25 12.022 12.008 -8.665 1.00 0.00 C ATOM 329 NE ARG A 25 12.149 10.959 -9.673 1.00 0.00 N ATOM 330 CZ ARG A 25 12.728 11.142 -10.855 1.00 0.00 C ATOM 331 NH1 ARG A 25 13.230 12.326 -11.174 1.00 0.00 N ATOM 332 NH2 ARG A 25 12.805 10.138 -11.719 1.00 0.00 N ATOM 0 H ARG A 25 10.307 12.639 -5.645 1.00 0.00 H new ATOM 0 HA ARG A 25 9.141 10.081 -5.619 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.711 9.667 -7.512 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.807 11.159 -7.678 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.927 12.245 -6.533 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.730 10.777 -7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.152 12.624 -8.891 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.894 12.660 -8.708 1.00 0.00 H new ATOM 0 HE ARG A 25 11.773 10.036 -9.458 1.00 0.00 H new ATOM 0 HH11 ARG A 25 13.173 13.100 -10.512 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.674 12.464 -12.082 1.00 0.00 H new ATOM 0 HH21 ARG A 25 12.420 9.225 -11.476 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.249 10.279 -12.626 1.00 0.00 H new ATOM 346 N SER A 26 12.324 10.156 -4.697 1.00 0.00 N ATOM 347 CA SER A 26 13.348 9.415 -3.970 1.00 0.00 C ATOM 348 C SER A 26 12.780 8.825 -2.682 1.00 0.00 C ATOM 349 O SER A 26 12.780 7.610 -2.490 1.00 0.00 O ATOM 350 CB SER A 26 14.534 10.325 -3.648 1.00 0.00 C ATOM 351 OG SER A 26 15.625 9.579 -3.137 1.00 0.00 O ATOM 0 H SER A 26 12.634 11.057 -5.060 1.00 0.00 H new ATOM 0 HA SER A 26 13.689 8.597 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.843 10.857 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.232 11.078 -2.920 1.00 0.00 H new ATOM 0 HG SER A 26 16.371 10.183 -2.941 1.00 0.00 H new ATOM 357 N ALA A 27 12.298 9.697 -1.802 1.00 0.00 N ATOM 358 CA ALA A 27 11.725 9.264 -0.533 1.00 0.00 C ATOM 359 C ALA A 27 10.775 8.088 -0.732 1.00 0.00 C ATOM 360 O ALA A 27 10.632 7.236 0.146 1.00 0.00 O ATOM 361 CB ALA A 27 11.003 10.420 0.142 1.00 0.00 C ATOM 0 H ALA A 27 12.293 10.707 -1.945 1.00 0.00 H new ATOM 0 HA ALA A 27 12.540 8.934 0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 27 10.580 10.082 1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.708 11.230 0.328 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.203 10.777 -0.506 1.00 0.00 H new ATOM 367 N LEU A 28 10.128 8.046 -1.892 1.00 0.00 N ATOM 368 CA LEU A 28 9.190 6.974 -2.206 1.00 0.00 C ATOM 369 C LEU A 28 9.905 5.803 -2.872 1.00 0.00 C ATOM 370 O LEU A 28 9.448 4.663 -2.803 1.00 0.00 O ATOM 371 CB LEU A 28 8.078 7.494 -3.119 1.00 0.00 C ATOM 372 CG LEU A 28 7.415 6.457 -4.027 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.594 5.475 -3.206 1.00 0.00 C ATOM 374 CD2 LEU A 28 6.545 7.141 -5.071 1.00 0.00 C ATOM 0 H LEU A 28 10.236 8.742 -2.630 1.00 0.00 H new ATOM 0 HA LEU A 28 8.751 6.624 -1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.307 7.948 -2.497 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.490 8.286 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 28 8.198 5.901 -4.543 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.130 4.745 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.244 4.961 -2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.819 6.015 -2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.081 6.388 -5.708 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.769 7.723 -4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.160 7.803 -5.680 1.00 0.00 H new ATOM 386 N ASN A 29 11.031 6.093 -3.517 1.00 0.00 N ATOM 387 CA ASN A 29 11.810 5.064 -4.194 1.00 0.00 C ATOM 388 C ASN A 29 12.569 4.204 -3.187 1.00 0.00 C ATOM 389 O ASN A 29 12.766 3.008 -3.400 1.00 0.00 O ATOM 390 CB ASN A 29 12.792 5.703 -5.178 1.00 0.00 C ATOM 391 CG ASN A 29 12.093 6.331 -6.368 1.00 0.00 C ATOM 392 OD1 ASN A 29 11.040 5.862 -6.801 1.00 0.00 O ATOM 393 ND2 ASN A 29 12.677 7.396 -6.903 1.00 0.00 N ATOM 0 H ASN A 29 11.423 7.032 -3.585 1.00 0.00 H new ATOM 0 HA ASN A 29 11.120 4.424 -4.743 1.00 0.00 H new ATOM 0 HB2 ASN A 29 13.377 6.464 -4.661 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.493 4.946 -5.530 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.253 7.860 -7.706 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.550 7.750 -6.511 1.00 0.00 H new ATOM 400 N VAL A 30 12.991 4.823 -2.089 1.00 0.00 N ATOM 401 CA VAL A 30 13.726 4.115 -1.048 1.00 0.00 C ATOM 402 C VAL A 30 12.815 3.163 -0.282 1.00 0.00 C ATOM 403 O VAL A 30 13.187 2.024 0.002 1.00 0.00 O ATOM 404 CB VAL A 30 14.376 5.096 -0.054 1.00 0.00 C ATOM 405 CG1 VAL A 30 13.330 6.030 0.535 1.00 0.00 C ATOM 406 CG2 VAL A 30 15.104 4.337 1.045 1.00 0.00 C ATOM 0 H VAL A 30 12.836 5.813 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 30 14.508 3.542 -1.547 1.00 0.00 H new ATOM 0 HB VAL A 30 15.107 5.700 -0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 30 13.807 6.716 1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 30 12.858 6.599 -0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.574 5.445 1.059 1.00 0.00 H new ATOM 0 HG21 VAL A 30 15.557 5.046 1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 30 14.396 3.706 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 30 15.882 3.714 0.603 1.00 0.00 H new ATOM 416 N HIS A 31 11.617 3.636 0.049 1.00 0.00 N ATOM 417 CA HIS A 31 10.651 2.826 0.781 1.00 0.00 C ATOM 418 C HIS A 31 10.190 1.638 -0.059 1.00 0.00 C ATOM 419 O HIS A 31 9.715 0.635 0.473 1.00 0.00 O ATOM 420 CB HIS A 31 9.447 3.675 1.189 1.00 0.00 C ATOM 421 CG HIS A 31 8.268 2.867 1.638 1.00 0.00 C ATOM 422 ND1 HIS A 31 8.045 2.530 2.956 1.00 0.00 N ATOM 423 CD2 HIS A 31 7.244 2.329 0.935 1.00 0.00 C ATOM 424 CE1 HIS A 31 6.935 1.819 3.045 1.00 0.00 C ATOM 425 NE2 HIS A 31 6.430 1.683 1.832 1.00 0.00 N ATOM 0 H HIS A 31 11.293 4.576 -0.178 1.00 0.00 H new ATOM 0 HA HIS A 31 11.139 2.446 1.679 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.743 4.348 1.994 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.150 4.298 0.346 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.095 2.396 -0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.513 1.418 3.954 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.574 1.180 1.600 1.00 0.00 H new ATOM 433 N HIS A 32 10.331 1.761 -1.376 1.00 0.00 N ATOM 434 CA HIS A 32 9.929 0.698 -2.290 1.00 0.00 C ATOM 435 C HIS A 32 10.754 -0.564 -2.053 1.00 0.00 C ATOM 436 O HIS A 32 10.227 -1.677 -2.076 1.00 0.00 O ATOM 437 CB HIS A 32 10.083 1.157 -3.740 1.00 0.00 C ATOM 438 CG HIS A 32 8.881 1.874 -4.272 1.00 0.00 C ATOM 439 ND1 HIS A 32 8.949 2.814 -5.279 1.00 0.00 N ATOM 440 CD2 HIS A 32 7.574 1.783 -3.933 1.00 0.00 C ATOM 441 CE1 HIS A 32 7.736 3.271 -5.535 1.00 0.00 C ATOM 442 NE2 HIS A 32 6.883 2.661 -4.732 1.00 0.00 N ATOM 0 H HIS A 32 10.720 2.586 -1.833 1.00 0.00 H new ATOM 0 HA HIS A 32 8.881 0.467 -2.100 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.950 1.813 -3.814 1.00 0.00 H new ATOM 0 HB3 HIS A 32 10.285 0.289 -4.368 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.803 3.110 -5.752 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.153 1.139 -3.175 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.485 4.016 -6.275 1.00 0.00 H new ATOM 450 N LYS A 33 12.050 -0.383 -1.825 1.00 0.00 N ATOM 451 CA LYS A 33 12.949 -1.505 -1.584 1.00 0.00 C ATOM 452 C LYS A 33 12.490 -2.321 -0.379 1.00 0.00 C ATOM 453 O LYS A 33 12.915 -3.461 -0.190 1.00 0.00 O ATOM 454 CB LYS A 33 14.377 -1.002 -1.358 1.00 0.00 C ATOM 455 CG LYS A 33 15.121 -0.687 -2.644 1.00 0.00 C ATOM 456 CD LYS A 33 14.956 0.770 -3.041 1.00 0.00 C ATOM 457 CE LYS A 33 16.065 1.635 -2.463 1.00 0.00 C ATOM 458 NZ LYS A 33 17.399 1.270 -3.017 1.00 0.00 N ATOM 0 H LYS A 33 12.502 0.531 -1.802 1.00 0.00 H new ATOM 0 HA LYS A 33 12.931 -2.148 -2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 33 14.344 -0.106 -0.738 1.00 0.00 H new ATOM 0 HB3 LYS A 33 14.935 -1.755 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 33 16.180 -0.913 -2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 33 14.752 -1.327 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 33 14.957 0.854 -4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 33 13.990 1.136 -2.694 1.00 0.00 H new ATOM 0 HE2 LYS A 33 15.857 2.683 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 33 16.081 1.529 -1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.036 2.090 -2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 17.798 0.481 -2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.295 0.984 -4.012 1.00 0.00 H new ATOM 472 N LEU A 34 11.619 -1.730 0.432 1.00 0.00 N ATOM 473 CA LEU A 34 11.100 -2.403 1.617 1.00 0.00 C ATOM 474 C LEU A 34 9.980 -3.371 1.248 1.00 0.00 C ATOM 475 O LEU A 34 9.473 -4.104 2.098 1.00 0.00 O ATOM 476 CB LEU A 34 10.588 -1.375 2.628 1.00 0.00 C ATOM 477 CG LEU A 34 11.621 -0.377 3.152 1.00 0.00 C ATOM 478 CD1 LEU A 34 10.945 0.714 3.967 1.00 0.00 C ATOM 479 CD2 LEU A 34 12.678 -1.090 3.983 1.00 0.00 C ATOM 0 H LEU A 34 11.258 -0.787 0.290 1.00 0.00 H new ATOM 0 HA LEU A 34 11.914 -2.972 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 34 9.774 -0.816 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.166 -1.910 3.478 1.00 0.00 H new ATOM 0 HG LEU A 34 12.113 0.089 2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.696 1.415 4.331 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.228 1.244 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.425 0.266 4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.405 -0.364 4.348 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.202 -1.584 4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.185 -1.833 3.367 1.00 0.00 H new ATOM 491 N HIS A 35 9.600 -3.370 -0.025 1.00 0.00 N ATOM 492 CA HIS A 35 8.542 -4.250 -0.508 1.00 0.00 C ATOM 493 C HIS A 35 9.109 -5.328 -1.427 1.00 0.00 C ATOM 494 O HIS A 35 8.670 -6.478 -1.398 1.00 0.00 O ATOM 495 CB HIS A 35 7.475 -3.442 -1.248 1.00 0.00 C ATOM 496 CG HIS A 35 6.510 -2.748 -0.337 1.00 0.00 C ATOM 497 ND1 HIS A 35 5.482 -3.402 0.309 1.00 0.00 N ATOM 498 CD2 HIS A 35 6.422 -1.450 0.037 1.00 0.00 C ATOM 499 CE1 HIS A 35 4.802 -2.535 1.039 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.353 -1.344 0.891 1.00 0.00 N ATOM 0 H HIS A 35 10.009 -2.770 -0.741 1.00 0.00 H new ATOM 0 HA HIS A 35 8.086 -4.736 0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.965 -2.700 -1.878 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.922 -4.107 -1.911 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.278 -4.399 0.235 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.072 -0.647 -0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.942 -2.762 1.652 1.00 0.00 H new