USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 155 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 156:sc= -0.386 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -0.959 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.19! C(o=-5.1!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.59 X(o=-5.1,f=-4.7) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -1.69 (180deg=-3.63!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0705) USER MOD Single : A 25 ASN : amide:sc= -0.042 K(o=-0.042,f=-1.2) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.21 K(o=-1.2,f=-8.4!) USER MOD Single : A 32 GLN : amide:sc= -0.8 K(o=-0.8,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.170 -4.298 -3.524 1.00 0.00 N ATOM 160 CA LYS A 14 -0.296 -4.386 -2.360 1.00 0.00 C ATOM 161 C LYS A 14 0.867 -3.406 -2.478 1.00 0.00 C ATOM 162 O LYS A 14 1.120 -2.853 -3.549 1.00 0.00 O ATOM 163 CB LYS A 14 0.239 -5.811 -2.205 1.00 0.00 C ATOM 164 CG LYS A 14 -0.642 -6.701 -1.346 1.00 0.00 C ATOM 165 CD LYS A 14 -0.245 -6.632 0.119 1.00 0.00 C ATOM 166 CE LYS A 14 0.861 -7.624 0.445 1.00 0.00 C ATOM 167 NZ LYS A 14 2.205 -7.093 0.085 1.00 0.00 N ATOM 0 HA LYS A 14 -0.880 -4.125 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.342 -6.261 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.236 -5.770 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.683 -6.399 -1.456 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.570 -7.731 -1.695 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.088 -5.622 0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.115 -6.838 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.836 -7.859 1.509 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.683 -8.556 -0.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.931 -7.568 0.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.390 -7.270 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.234 -6.070 0.267 1.00 0.00 H new ATOM 181 N CYS A 15 1.572 -3.195 -1.372 1.00 0.00 N ATOM 182 CA CYS A 15 2.709 -2.283 -1.351 1.00 0.00 C ATOM 183 C CYS A 15 3.947 -2.942 -1.953 1.00 0.00 C ATOM 184 O CYS A 15 4.385 -3.997 -1.496 1.00 0.00 O ATOM 185 CB CYS A 15 3.003 -1.834 0.082 1.00 0.00 C ATOM 186 SG CYS A 15 4.015 -0.323 0.195 1.00 0.00 S ATOM 0 H CYS A 15 1.376 -3.644 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 15 2.454 -1.411 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.059 -1.665 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.514 -2.641 0.607 1.00 0.00 H new ATOM 0 HG CYS A 15 3.802 0.257 1.339 1.00 0.00 H new ATOM 191 N MET A 16 4.505 -2.311 -2.981 1.00 0.00 N ATOM 192 CA MET A 16 5.693 -2.835 -3.645 1.00 0.00 C ATOM 193 C MET A 16 6.963 -2.309 -2.982 1.00 0.00 C ATOM 194 O MET A 16 8.064 -2.491 -3.500 1.00 0.00 O ATOM 195 CB MET A 16 5.684 -2.458 -5.127 1.00 0.00 C ATOM 196 CG MET A 16 5.789 -0.961 -5.374 1.00 0.00 C ATOM 197 SD MET A 16 5.550 -0.524 -7.107 1.00 0.00 S ATOM 198 CE MET A 16 4.538 0.945 -6.949 1.00 0.00 C ATOM 0 H MET A 16 4.154 -1.437 -3.372 1.00 0.00 H new ATOM 0 HA MET A 16 5.680 -3.921 -3.554 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.513 -2.959 -5.626 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.766 -2.830 -5.583 1.00 0.00 H new ATOM 0 HG2 MET A 16 5.046 -0.444 -4.767 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.768 -0.611 -5.047 1.00 0.00 H new ATOM 0 HE1 MET A 16 4.305 1.335 -7.940 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.612 0.695 -6.431 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.080 1.700 -6.380 1.00 0.00 H new ATOM 208 N GLU A 17 6.800 -1.657 -1.835 1.00 0.00 N ATOM 209 CA GLU A 17 7.934 -1.104 -1.104 1.00 0.00 C ATOM 210 C GLU A 17 8.279 -1.973 0.102 1.00 0.00 C ATOM 211 O GLU A 17 9.440 -2.323 0.318 1.00 0.00 O ATOM 212 CB GLU A 17 7.627 0.323 -0.647 1.00 0.00 C ATOM 213 CG GLU A 17 7.267 1.263 -1.785 1.00 0.00 C ATOM 214 CD GLU A 17 6.327 2.371 -1.351 1.00 0.00 C ATOM 215 OE1 GLU A 17 5.309 2.064 -0.696 1.00 0.00 O ATOM 216 OE2 GLU A 17 6.610 3.546 -1.666 1.00 0.00 O ATOM 0 H GLU A 17 5.895 -1.499 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 17 8.793 -1.086 -1.775 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.803 0.298 0.066 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.494 0.721 -0.119 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.178 1.703 -2.190 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.803 0.692 -2.590 1.00 0.00 H new ATOM 223 N CYS A 18 7.263 -2.319 0.885 1.00 0.00 N ATOM 224 CA CYS A 18 7.457 -3.146 2.070 1.00 0.00 C ATOM 225 C CYS A 18 6.715 -4.472 1.935 1.00 0.00 C ATOM 226 O CYS A 18 7.269 -5.536 2.209 1.00 0.00 O ATOM 227 CB CYS A 18 6.976 -2.405 3.319 1.00 0.00 C ATOM 228 SG CYS A 18 5.185 -2.075 3.345 1.00 0.00 S ATOM 0 H CYS A 18 6.296 -2.039 0.720 1.00 0.00 H new ATOM 0 HA CYS A 18 8.523 -3.354 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.239 -2.991 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.510 -1.458 3.395 1.00 0.00 H new ATOM 0 HG CYS A 18 4.839 -1.474 2.246 1.00 0.00 H new ATOM 233 N GLY A 19 5.457 -4.400 1.510 1.00 0.00 N ATOM 234 CA GLY A 19 4.660 -5.601 1.346 1.00 0.00 C ATOM 235 C GLY A 19 3.819 -5.911 2.568 1.00 0.00 C ATOM 236 O GLY A 19 4.025 -6.927 3.233 1.00 0.00 O ATOM 0 H GLY A 19 4.976 -3.531 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.008 -5.485 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.318 -6.445 1.139 1.00 0.00 H new ATOM 240 N LYS A 20 2.868 -5.032 2.868 1.00 0.00 N ATOM 241 CA LYS A 20 1.992 -5.215 4.020 1.00 0.00 C ATOM 242 C LYS A 20 0.543 -5.389 3.579 1.00 0.00 C ATOM 243 O LYS A 20 0.153 -4.937 2.502 1.00 0.00 O ATOM 244 CB LYS A 20 2.108 -4.021 4.969 1.00 0.00 C ATOM 245 CG LYS A 20 3.323 -4.082 5.879 1.00 0.00 C ATOM 246 CD LYS A 20 3.276 -3.002 6.947 1.00 0.00 C ATOM 247 CE LYS A 20 2.376 -3.404 8.106 1.00 0.00 C ATOM 248 NZ LYS A 20 3.019 -4.425 8.978 1.00 0.00 N ATOM 0 H LYS A 20 2.684 -4.186 2.329 1.00 0.00 H new ATOM 0 HA LYS A 20 2.305 -6.119 4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.150 -3.104 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.208 -3.966 5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.374 -5.062 6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.230 -3.968 5.285 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.283 -2.810 7.317 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.914 -2.071 6.510 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.131 -2.522 8.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.437 -3.798 7.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.454 -4.549 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.076 -5.330 8.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.977 -4.110 9.233 1.00 0.00 H new ATOM 262 N ALA A 21 -0.252 -6.045 4.418 1.00 0.00 N ATOM 263 CA ALA A 21 -1.659 -6.275 4.115 1.00 0.00 C ATOM 264 C ALA A 21 -2.558 -5.421 5.004 1.00 0.00 C ATOM 265 O ALA A 21 -2.175 -5.043 6.111 1.00 0.00 O ATOM 266 CB ALA A 21 -2.000 -7.749 4.278 1.00 0.00 C ATOM 0 H ALA A 21 0.055 -6.427 5.313 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.834 -5.985 3.079 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.054 -7.906 4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.388 -8.341 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.802 -8.057 5.305 1.00 0.00 H new ATOM 272 N PHE A 22 -3.755 -5.120 4.511 1.00 0.00 N ATOM 273 CA PHE A 22 -4.708 -4.309 5.259 1.00 0.00 C ATOM 274 C PHE A 22 -6.141 -4.652 4.865 1.00 0.00 C ATOM 275 O PHE A 22 -6.502 -4.602 3.690 1.00 0.00 O ATOM 276 CB PHE A 22 -4.443 -2.821 5.020 1.00 0.00 C ATOM 277 CG PHE A 22 -2.986 -2.457 5.064 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.386 -2.090 6.258 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.217 -2.482 3.912 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.047 -1.754 6.301 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.876 -2.147 3.949 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.290 -1.783 5.146 1.00 0.00 C ATOM 0 H PHE A 22 -4.088 -5.426 3.597 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.579 -4.528 6.319 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.851 -2.539 4.049 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.977 -2.240 5.771 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.972 -2.066 7.165 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.670 -2.767 2.974 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.592 -1.469 7.238 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.288 -2.170 3.044 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.757 -1.522 5.179 1.00 0.00 H new ATOM 292 N GLY A 23 -6.955 -5.000 5.858 1.00 0.00 N ATOM 293 CA GLY A 23 -8.339 -5.347 5.595 1.00 0.00 C ATOM 294 C GLY A 23 -9.227 -4.126 5.458 1.00 0.00 C ATOM 295 O GLY A 23 -10.373 -4.130 5.906 1.00 0.00 O ATOM 0 H GLY A 23 -6.680 -5.048 6.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.395 -5.937 4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.713 -5.975 6.403 1.00 0.00 H new ATOM 299 N ASP A 24 -8.696 -3.078 4.838 1.00 0.00 N ATOM 300 CA ASP A 24 -9.447 -1.844 4.643 1.00 0.00 C ATOM 301 C ASP A 24 -8.806 -0.982 3.560 1.00 0.00 C ATOM 302 O ASP A 24 -7.716 -0.443 3.748 1.00 0.00 O ATOM 303 CB ASP A 24 -9.531 -1.060 5.954 1.00 0.00 C ATOM 304 CG ASP A 24 -9.925 -1.935 7.128 1.00 0.00 C ATOM 305 OD1 ASP A 24 -9.023 -2.531 7.752 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.135 -2.023 7.422 1.00 0.00 O ATOM 0 H ASP A 24 -7.748 -3.059 4.462 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.454 -2.108 4.322 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.566 -0.595 6.159 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.257 -0.254 5.846 1.00 0.00 H new ATOM 311 N ASN A 25 -9.489 -0.858 2.427 1.00 0.00 N ATOM 312 CA ASN A 25 -8.985 -0.063 1.314 1.00 0.00 C ATOM 313 C ASN A 25 -8.503 1.303 1.794 1.00 0.00 C ATOM 314 O ASN A 25 -7.357 1.686 1.559 1.00 0.00 O ATOM 315 CB ASN A 25 -10.072 0.112 0.251 1.00 0.00 C ATOM 316 CG ASN A 25 -10.703 -1.206 -0.153 1.00 0.00 C ATOM 317 OD1 ASN A 25 -11.604 -1.708 0.519 1.00 0.00 O ATOM 318 ND2 ASN A 25 -10.231 -1.774 -1.257 1.00 0.00 N ATOM 0 H ASN A 25 -10.393 -1.298 2.256 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.139 -0.593 0.876 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.845 0.780 0.632 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.642 0.591 -0.629 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.617 -2.662 -1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.483 -1.322 -1.783 1.00 0.00 H new ATOM 325 N SER A 26 -9.386 2.032 2.469 1.00 0.00 N ATOM 326 CA SER A 26 -9.052 3.356 2.981 1.00 0.00 C ATOM 327 C SER A 26 -7.683 3.349 3.654 1.00 0.00 C ATOM 328 O SER A 26 -6.816 4.160 3.330 1.00 0.00 O ATOM 329 CB SER A 26 -10.119 3.827 3.971 1.00 0.00 C ATOM 330 OG SER A 26 -9.902 5.175 4.351 1.00 0.00 O ATOM 0 H SER A 26 -10.338 1.728 2.674 1.00 0.00 H new ATOM 0 HA SER A 26 -9.019 4.047 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.107 3.727 3.521 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.106 3.190 4.855 1.00 0.00 H new ATOM 0 HG SER A 26 -10.598 5.453 4.983 1.00 0.00 H new ATOM 336 N SER A 27 -7.498 2.428 4.594 1.00 0.00 N ATOM 337 CA SER A 27 -6.237 2.317 5.317 1.00 0.00 C ATOM 338 C SER A 27 -5.095 1.968 4.368 1.00 0.00 C ATOM 339 O SER A 27 -4.062 2.639 4.349 1.00 0.00 O ATOM 340 CB SER A 27 -6.345 1.255 6.414 1.00 0.00 C ATOM 341 OG SER A 27 -7.090 1.737 7.519 1.00 0.00 O ATOM 0 H SER A 27 -8.205 1.748 4.873 1.00 0.00 H new ATOM 0 HA SER A 27 -6.024 3.283 5.775 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.821 0.360 6.013 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.347 0.965 6.743 1.00 0.00 H new ATOM 0 HG SER A 27 -7.146 1.039 8.205 1.00 0.00 H new ATOM 347 N CYS A 28 -5.288 0.915 3.581 1.00 0.00 N ATOM 348 CA CYS A 28 -4.275 0.476 2.629 1.00 0.00 C ATOM 349 C CYS A 28 -3.531 1.668 2.037 1.00 0.00 C ATOM 350 O CYS A 28 -2.307 1.648 1.905 1.00 0.00 O ATOM 351 CB CYS A 28 -4.919 -0.345 1.510 1.00 0.00 C ATOM 352 SG CYS A 28 -3.755 -0.913 0.248 1.00 0.00 S ATOM 0 H CYS A 28 -6.137 0.350 3.584 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.558 -0.148 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.414 -1.211 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.692 0.256 1.032 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.393 -1.599 -0.653 1.00 0.00 H new ATOM 358 N THR A 29 -4.279 2.709 1.681 1.00 0.00 N ATOM 359 CA THR A 29 -3.691 3.909 1.101 1.00 0.00 C ATOM 360 C THR A 29 -2.958 4.728 2.158 1.00 0.00 C ATOM 361 O THR A 29 -1.823 5.155 1.947 1.00 0.00 O ATOM 362 CB THR A 29 -4.762 4.793 0.434 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.539 4.014 -0.482 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.120 5.960 -0.301 1.00 0.00 C ATOM 0 H THR A 29 -5.293 2.744 1.785 1.00 0.00 H new ATOM 0 HA THR A 29 -2.980 3.579 0.344 1.00 0.00 H new ATOM 0 HB THR A 29 -5.412 5.190 1.214 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.219 4.583 -0.900 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.896 6.570 -0.764 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.554 6.568 0.405 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.449 5.580 -1.072 1.00 0.00 H new ATOM 372 N GLN A 30 -3.614 4.943 3.293 1.00 0.00 N ATOM 373 CA GLN A 30 -3.023 5.712 4.383 1.00 0.00 C ATOM 374 C GLN A 30 -1.655 5.155 4.762 1.00 0.00 C ATOM 375 O GLN A 30 -0.796 5.880 5.266 1.00 0.00 O ATOM 376 CB GLN A 30 -3.947 5.701 5.602 1.00 0.00 C ATOM 377 CG GLN A 30 -3.839 6.953 6.457 1.00 0.00 C ATOM 378 CD GLN A 30 -2.487 7.085 7.130 1.00 0.00 C ATOM 379 OE1 GLN A 30 -1.936 6.109 7.641 1.00 0.00 O ATOM 380 NE2 GLN A 30 -1.944 8.297 7.134 1.00 0.00 N ATOM 0 H GLN A 30 -4.554 4.596 3.483 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.895 6.739 4.042 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.978 5.588 5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.715 4.831 6.216 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.018 7.830 5.835 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.619 6.937 7.218 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.436 9.078 6.699 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.035 8.447 7.572 1.00 0.00 H new ATOM 389 N HIS A 31 -1.458 3.863 4.517 1.00 0.00 N ATOM 390 CA HIS A 31 -0.194 3.209 4.833 1.00 0.00 C ATOM 391 C HIS A 31 0.959 3.861 4.075 1.00 0.00 C ATOM 392 O HIS A 31 2.127 3.598 4.359 1.00 0.00 O ATOM 393 CB HIS A 31 -0.266 1.720 4.491 1.00 0.00 C ATOM 394 CG HIS A 31 1.065 1.114 4.169 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.881 0.540 5.121 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.721 0.993 2.991 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.982 0.094 4.543 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.910 0.356 3.251 1.00 0.00 N ATOM 0 H HIS A 31 -2.158 3.249 4.101 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.013 3.320 5.902 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.706 1.184 5.332 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.934 1.583 3.640 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.668 0.471 6.116 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.374 1.334 2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.802 -0.401 5.043 1.00 0.00 H new ATOM 406 N GLN A 32 0.622 4.712 3.112 1.00 0.00 N ATOM 407 CA GLN A 32 1.630 5.399 2.313 1.00 0.00 C ATOM 408 C GLN A 32 2.449 6.354 3.176 1.00 0.00 C ATOM 409 O GLN A 32 3.607 6.642 2.871 1.00 0.00 O ATOM 410 CB GLN A 32 0.966 6.169 1.169 1.00 0.00 C ATOM 411 CG GLN A 32 0.238 7.424 1.622 1.00 0.00 C ATOM 412 CD GLN A 32 -0.573 8.061 0.511 1.00 0.00 C ATOM 413 OE1 GLN A 32 -1.803 8.003 0.512 1.00 0.00 O ATOM 414 NE2 GLN A 32 0.113 8.674 -0.446 1.00 0.00 N ATOM 0 H GLN A 32 -0.341 4.942 2.866 1.00 0.00 H new ATOM 0 HA GLN A 32 2.301 4.648 1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.726 6.444 0.438 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.259 5.512 0.662 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.423 7.176 2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.964 8.146 1.996 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.132 8.698 -0.407 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.379 9.121 -1.220 1.00 0.00 H new ATOM 423 N ARG A 33 1.841 6.841 4.252 1.00 0.00 N ATOM 424 CA ARG A 33 2.514 7.764 5.158 1.00 0.00 C ATOM 425 C ARG A 33 3.915 7.266 5.499 1.00 0.00 C ATOM 426 O ARG A 33 4.775 8.040 5.922 1.00 0.00 O ATOM 427 CB ARG A 33 1.698 7.941 6.439 1.00 0.00 C ATOM 428 CG ARG A 33 1.712 6.720 7.344 1.00 0.00 C ATOM 429 CD ARG A 33 1.541 7.107 8.805 1.00 0.00 C ATOM 430 NE ARG A 33 0.135 7.143 9.200 1.00 0.00 N ATOM 431 CZ ARG A 33 -0.276 7.453 10.425 1.00 0.00 C ATOM 432 NH1 ARG A 33 0.606 7.752 11.368 1.00 0.00 N ATOM 433 NH2 ARG A 33 -1.572 7.465 10.707 1.00 0.00 N ATOM 0 H ARG A 33 0.883 6.612 4.518 1.00 0.00 H new ATOM 0 HA ARG A 33 2.602 8.727 4.656 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.086 8.797 6.992 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.667 8.174 6.174 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.913 6.039 7.051 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.651 6.182 7.217 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.076 6.395 9.434 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.991 8.085 8.976 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.569 6.918 8.497 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.603 7.745 11.154 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.287 7.990 12.307 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.254 7.236 9.983 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.887 7.703 11.647 1.00 0.00 H new ATOM 447 N LEU A 34 4.138 5.969 5.314 1.00 0.00 N ATOM 448 CA LEU A 34 5.435 5.367 5.603 1.00 0.00 C ATOM 449 C LEU A 34 6.453 5.722 4.524 1.00 0.00 C ATOM 450 O LEU A 34 7.571 6.142 4.824 1.00 0.00 O ATOM 451 CB LEU A 34 5.300 3.847 5.712 1.00 0.00 C ATOM 452 CG LEU A 34 4.836 3.310 7.067 1.00 0.00 C ATOM 453 CD1 LEU A 34 4.451 1.843 6.956 1.00 0.00 C ATOM 454 CD2 LEU A 34 5.920 3.501 8.117 1.00 0.00 C ATOM 0 H LEU A 34 3.438 5.315 4.965 1.00 0.00 H new ATOM 0 HA LEU A 34 5.788 5.764 6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.598 3.509 4.950 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.265 3.399 5.477 1.00 0.00 H new ATOM 0 HG LEU A 34 3.956 3.873 7.377 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.124 1.478 7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.640 1.733 6.236 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.313 1.265 6.623 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.572 3.113 9.074 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.819 2.965 7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.147 4.562 8.217 1.00 0.00 H new ATOM 466 N HIS A 35 6.058 5.553 3.266 1.00 0.00 N ATOM 467 CA HIS A 35 6.935 5.859 2.141 1.00 0.00 C ATOM 468 C HIS A 35 6.466 7.114 1.412 1.00 0.00 C ATOM 469 O HIS A 35 6.870 7.375 0.278 1.00 0.00 O ATOM 470 CB HIS A 35 6.984 4.679 1.170 1.00 0.00 C ATOM 471 CG HIS A 35 6.788 3.350 1.832 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.832 2.584 2.307 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.659 2.651 2.099 1.00 0.00 C ATOM 474 CE1 HIS A 35 7.354 1.472 2.835 1.00 0.00 C ATOM 475 NE2 HIS A 35 6.038 1.488 2.722 1.00 0.00 N ATOM 0 H HIS A 35 5.137 5.206 3.000 1.00 0.00 H new ATOM 0 HA HIS A 35 7.936 6.040 2.532 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.215 4.813 0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.945 4.682 0.656 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.649 2.953 1.865 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.940 0.683 3.283 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.406 0.755 3.045 1.00 0.00 H new