USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 41:sc= 0.112 USER MOD Set 1.2: A 34 CYS SG : rot -83:sc= 0.22 USER MOD Set 1.3: A 36 SER OG : rot 90:sc= 1.22 USER MOD Set 2.1: A 18 CYS SG : rot 150:sc= -0.298 USER MOD Set 2.2: A 21 CYS SG : rot -40:sc= -1.97 USER MOD Set 2.3: A 39 CYS SG : rot 61:sc= -0.114 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -3.53! C(o=-5.9!,f=-20!) USER MOD Single : A 16 ASN : amide:sc= 0.0128 X(o=0.013,f=-0.11) USER MOD Single : A 20 SER OG : rot -120:sc= -0.775 USER MOD Single : A 22 ASN : amide:sc= -0.511 K(o=-0.51,f=-4.2!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc=-0.00351 (180deg=-0.0981) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 142:sc= 0 (180deg=-0.765) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.079 -1.143 1.029 1.00 0.00 N ATOM 198 CA ASN A 16 -5.691 -2.530 1.257 1.00 0.00 C ATOM 199 C ASN A 16 -5.057 -3.131 0.006 1.00 0.00 C ATOM 200 O ASN A 16 -5.734 -3.769 -0.800 1.00 0.00 O ATOM 201 CB ASN A 16 -6.907 -3.360 1.675 1.00 0.00 C ATOM 202 CG ASN A 16 -8.193 -2.856 1.048 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.834 -1.943 1.568 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.576 -3.451 -0.076 1.00 0.00 N ATOM 0 HA ASN A 16 -4.954 -2.547 2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.750 -4.400 1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.002 -3.339 2.761 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.433 -3.155 -0.543 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.013 -4.204 -0.472 1.00 0.00 H new ATOM 211 N ARG A 17 -3.754 -2.921 -0.149 1.00 0.00 N ATOM 212 CA ARG A 17 -3.028 -3.441 -1.302 1.00 0.00 C ATOM 213 C ARG A 17 -1.522 -3.288 -1.110 1.00 0.00 C ATOM 214 O ARG A 17 -1.062 -2.381 -0.416 1.00 0.00 O ATOM 215 CB ARG A 17 -3.467 -2.717 -2.576 1.00 0.00 C ATOM 216 CG ARG A 17 -4.677 -3.346 -3.248 1.00 0.00 C ATOM 217 CD ARG A 17 -4.803 -2.902 -4.697 1.00 0.00 C ATOM 218 NE ARG A 17 -5.597 -1.683 -4.829 1.00 0.00 N ATOM 219 CZ ARG A 17 -5.464 -0.825 -5.834 1.00 0.00 C ATOM 220 NH1 ARG A 17 -4.574 -1.051 -6.790 1.00 0.00 N ATOM 221 NH2 ARG A 17 -6.223 0.262 -5.885 1.00 0.00 N ATOM 0 H ARG A 17 -3.179 -2.395 0.509 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.259 -4.502 -1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.695 -1.679 -2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.636 -2.704 -3.281 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.595 -4.432 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.580 -3.073 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.809 -2.734 -5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.262 -3.699 -5.282 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.291 -1.480 -4.110 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.989 -1.886 -6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.474 -0.390 -7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.910 0.439 -5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.120 0.920 -6.657 1.00 0.00 H new ATOM 235 N CYS A 18 -0.759 -4.182 -1.730 1.00 0.00 N ATOM 236 CA CYS A 18 0.695 -4.149 -1.628 1.00 0.00 C ATOM 237 C CYS A 18 1.295 -3.239 -2.696 1.00 0.00 C ATOM 238 O CYS A 18 0.952 -3.337 -3.875 1.00 0.00 O ATOM 239 CB CYS A 18 1.269 -5.560 -1.764 1.00 0.00 C ATOM 240 SG CYS A 18 3.057 -5.671 -1.432 1.00 0.00 S ATOM 0 H CYS A 18 -1.124 -4.939 -2.309 1.00 0.00 H new ATOM 0 HA CYS A 18 0.956 -3.751 -0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.741 -6.223 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.074 -5.924 -2.773 1.00 0.00 H new ATOM 0 HG CYS A 18 3.337 -6.846 -0.950 1.00 0.00 H new ATOM 245 N PHE A 19 2.192 -2.353 -2.276 1.00 0.00 N ATOM 246 CA PHE A 19 2.840 -1.425 -3.195 1.00 0.00 C ATOM 247 C PHE A 19 3.990 -2.103 -3.932 1.00 0.00 C ATOM 248 O PHE A 19 4.925 -1.444 -4.386 1.00 0.00 O ATOM 249 CB PHE A 19 3.356 -0.200 -2.437 1.00 0.00 C ATOM 250 CG PHE A 19 3.775 0.928 -3.336 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.833 1.793 -3.870 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.111 1.123 -3.647 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.216 2.832 -4.697 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.499 2.161 -4.473 1.00 0.00 C ATOM 255 CZ PHE A 19 4.551 3.016 -5.000 1.00 0.00 C ATOM 0 H PHE A 19 2.487 -2.258 -1.304 1.00 0.00 H new ATOM 0 HA PHE A 19 2.101 -1.104 -3.929 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.577 0.154 -1.762 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.204 -0.496 -1.819 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.788 1.654 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.857 0.457 -3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.472 3.500 -5.106 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.544 2.304 -4.706 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.853 3.826 -5.647 1.00 0.00 H new ATOM 265 N SER A 20 3.915 -3.426 -4.046 1.00 0.00 N ATOM 266 CA SER A 20 4.952 -4.195 -4.724 1.00 0.00 C ATOM 267 C SER A 20 4.336 -5.215 -5.677 1.00 0.00 C ATOM 268 O SER A 20 4.849 -5.447 -6.772 1.00 0.00 O ATOM 269 CB SER A 20 5.839 -4.907 -3.701 1.00 0.00 C ATOM 270 OG SER A 20 6.942 -4.098 -3.332 1.00 0.00 O ATOM 0 H SER A 20 3.147 -3.987 -3.678 1.00 0.00 H new ATOM 0 HA SER A 20 5.562 -3.503 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.253 -5.154 -2.816 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.198 -5.848 -4.118 1.00 0.00 H new ATOM 0 HG SER A 20 7.776 -4.561 -3.555 1.00 0.00 H new ATOM 276 N CYS A 21 3.233 -5.821 -5.252 1.00 0.00 N ATOM 277 CA CYS A 21 2.545 -6.817 -6.066 1.00 0.00 C ATOM 278 C CYS A 21 1.075 -6.451 -6.245 1.00 0.00 C ATOM 279 O CYS A 21 0.380 -7.024 -7.084 1.00 0.00 O ATOM 280 CB CYS A 21 2.664 -8.201 -5.424 1.00 0.00 C ATOM 281 SG CYS A 21 2.259 -8.233 -3.648 1.00 0.00 S ATOM 0 H CYS A 21 2.796 -5.640 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 21 3.018 -6.838 -7.048 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.004 -8.891 -5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.682 -8.567 -5.561 1.00 0.00 H new ATOM 0 HG CYS A 21 2.740 -7.170 -3.074 1.00 0.00 H new ATOM 286 N ASN A 22 0.607 -5.494 -5.451 1.00 0.00 N ATOM 287 CA ASN A 22 -0.781 -5.052 -5.521 1.00 0.00 C ATOM 288 C ASN A 22 -1.712 -6.079 -4.884 1.00 0.00 C ATOM 289 O ASN A 22 -2.895 -6.152 -5.217 1.00 0.00 O ATOM 290 CB ASN A 22 -1.188 -4.811 -6.976 1.00 0.00 C ATOM 291 CG ASN A 22 -2.247 -3.734 -7.110 1.00 0.00 C ATOM 292 OD1 ASN A 22 -1.974 -2.551 -6.907 1.00 0.00 O ATOM 293 ND2 ASN A 22 -3.464 -4.140 -7.453 1.00 0.00 N ATOM 0 H ASN A 22 1.169 -5.009 -4.751 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.867 -4.117 -4.967 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.309 -4.526 -7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.563 -5.741 -7.404 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.218 -3.461 -7.558 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.645 -5.131 -7.612 1.00 0.00 H new ATOM 300 N LYS A 23 -1.170 -6.872 -3.966 1.00 0.00 N ATOM 301 CA LYS A 23 -1.951 -7.894 -3.280 1.00 0.00 C ATOM 302 C LYS A 23 -2.744 -7.289 -2.126 1.00 0.00 C ATOM 303 O LYS A 23 -2.177 -6.902 -1.104 1.00 0.00 O ATOM 304 CB LYS A 23 -1.032 -9.001 -2.756 1.00 0.00 C ATOM 305 CG LYS A 23 -1.555 -9.683 -1.504 1.00 0.00 C ATOM 306 CD LYS A 23 -0.902 -11.039 -1.295 1.00 0.00 C ATOM 307 CE LYS A 23 -0.777 -11.376 0.183 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.841 -12.843 0.426 1.00 0.00 N ATOM 0 H LYS A 23 -0.192 -6.826 -3.680 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.653 -8.321 -3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.896 -9.749 -3.537 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.050 -8.577 -2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.366 -9.050 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.635 -9.806 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.490 -11.808 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.086 -11.043 -1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.166 -10.986 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.575 -10.881 0.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.752 -13.030 1.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.751 -13.212 0.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.064 -13.313 -0.081 1.00 0.00 H new ATOM 322 N LYS A 24 -4.060 -7.213 -2.295 1.00 0.00 N ATOM 323 CA LYS A 24 -4.933 -6.658 -1.267 1.00 0.00 C ATOM 324 C LYS A 24 -4.506 -7.128 0.121 1.00 0.00 C ATOM 325 O LYS A 24 -4.633 -8.307 0.454 1.00 0.00 O ATOM 326 CB LYS A 24 -6.385 -7.062 -1.530 1.00 0.00 C ATOM 327 CG LYS A 24 -6.654 -8.541 -1.310 1.00 0.00 C ATOM 328 CD LYS A 24 -7.987 -8.959 -1.909 1.00 0.00 C ATOM 329 CE LYS A 24 -9.154 -8.483 -1.058 1.00 0.00 C ATOM 330 NZ LYS A 24 -9.467 -9.438 0.040 1.00 0.00 N ATOM 0 H LYS A 24 -4.546 -7.529 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.852 -5.572 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.039 -6.482 -0.879 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.645 -6.803 -2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.852 -9.128 -1.758 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.650 -8.758 -0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.079 -8.551 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.021 -10.045 -2.001 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.919 -7.507 -0.634 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.034 -8.354 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.268 -9.077 0.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.716 -10.363 -0.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.636 -9.542 0.657 1.00 0.00 H new ATOM 344 N VAL A 25 -4.002 -6.199 0.926 1.00 0.00 N ATOM 345 CA VAL A 25 -3.560 -6.518 2.279 1.00 0.00 C ATOM 346 C VAL A 25 -4.647 -6.205 3.301 1.00 0.00 C ATOM 347 O VAL A 25 -4.365 -6.005 4.481 1.00 0.00 O ATOM 348 CB VAL A 25 -2.283 -5.740 2.650 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.112 -6.199 1.795 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.509 -4.243 2.501 1.00 0.00 C ATOM 0 H VAL A 25 -3.889 -5.219 0.665 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.345 -7.586 2.298 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.043 -5.945 3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.219 -5.639 2.071 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.938 -7.263 1.957 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.339 -6.025 0.743 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.597 -3.709 2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.774 -4.016 1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.318 -3.930 3.161 1.00 0.00 H new ATOM 360 N GLY A 26 -5.893 -6.165 2.838 1.00 0.00 N ATOM 361 CA GLY A 26 -7.005 -5.876 3.725 1.00 0.00 C ATOM 362 C GLY A 26 -6.629 -4.911 4.831 1.00 0.00 C ATOM 363 O GLY A 26 -5.966 -3.903 4.587 1.00 0.00 O ATOM 0 H GLY A 26 -6.152 -6.328 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.828 -5.457 3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.366 -6.806 4.165 1.00 0.00 H new ATOM 367 N VAL A 27 -7.054 -5.218 6.052 1.00 0.00 N ATOM 368 CA VAL A 27 -6.759 -4.370 7.201 1.00 0.00 C ATOM 369 C VAL A 27 -5.608 -4.940 8.023 1.00 0.00 C ATOM 370 O VAL A 27 -5.494 -4.671 9.219 1.00 0.00 O ATOM 371 CB VAL A 27 -7.992 -4.205 8.109 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.142 -3.574 7.338 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.404 -5.546 8.696 1.00 0.00 C ATOM 0 H VAL A 27 -7.604 -6.048 6.271 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.473 -3.394 6.809 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.730 -3.540 8.932 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.005 -3.465 7.996 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.839 -2.593 6.971 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.407 -4.211 6.494 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.277 -5.411 9.335 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.649 -6.237 7.889 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.582 -5.953 9.285 1.00 0.00 H new ATOM 383 N MET A 28 -4.757 -5.727 7.374 1.00 0.00 N ATOM 384 CA MET A 28 -3.614 -6.334 8.045 1.00 0.00 C ATOM 385 C MET A 28 -2.336 -6.127 7.237 1.00 0.00 C ATOM 386 O MET A 28 -1.488 -7.015 7.161 1.00 0.00 O ATOM 387 CB MET A 28 -3.857 -7.829 8.263 1.00 0.00 C ATOM 388 CG MET A 28 -5.093 -8.128 9.095 1.00 0.00 C ATOM 389 SD MET A 28 -4.880 -7.701 10.834 1.00 0.00 S ATOM 390 CE MET A 28 -4.277 -9.254 11.492 1.00 0.00 C ATOM 0 H MET A 28 -4.837 -5.959 6.384 1.00 0.00 H new ATOM 0 HA MET A 28 -3.493 -5.848 9.013 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.954 -8.318 7.294 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.985 -8.263 8.753 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.941 -7.575 8.690 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.334 -9.188 9.012 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.097 -9.151 12.562 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.019 -10.034 11.322 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.347 -9.524 10.992 1.00 0.00 H new ATOM 400 N GLY A 29 -2.206 -4.949 6.634 1.00 0.00 N ATOM 401 CA GLY A 29 -1.030 -4.648 5.840 1.00 0.00 C ATOM 402 C GLY A 29 0.046 -3.942 6.641 1.00 0.00 C ATOM 403 O GLY A 29 -0.200 -3.489 7.759 1.00 0.00 O ATOM 0 H GLY A 29 -2.895 -4.198 6.682 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.625 -5.574 5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.317 -4.024 4.994 1.00 0.00 H new ATOM 407 N PHE A 30 1.242 -3.848 6.069 1.00 0.00 N ATOM 408 CA PHE A 30 2.360 -3.194 6.739 1.00 0.00 C ATOM 409 C PHE A 30 2.651 -1.835 6.109 1.00 0.00 C ATOM 410 O PHE A 30 3.300 -1.747 5.066 1.00 0.00 O ATOM 411 CB PHE A 30 3.608 -4.077 6.673 1.00 0.00 C ATOM 412 CG PHE A 30 3.665 -5.115 7.758 1.00 0.00 C ATOM 413 CD1 PHE A 30 4.248 -4.826 8.981 1.00 0.00 C ATOM 414 CD2 PHE A 30 3.136 -6.379 7.554 1.00 0.00 C ATOM 415 CE1 PHE A 30 4.303 -5.780 9.980 1.00 0.00 C ATOM 416 CE2 PHE A 30 3.187 -7.336 8.550 1.00 0.00 C ATOM 417 CZ PHE A 30 3.771 -7.036 9.765 1.00 0.00 C ATOM 0 H PHE A 30 1.462 -4.216 5.144 1.00 0.00 H new ATOM 0 HA PHE A 30 2.087 -3.040 7.783 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.641 -4.574 5.703 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.494 -3.446 6.738 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.664 -3.845 9.156 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.678 -6.619 6.606 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.762 -5.543 10.928 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.771 -8.318 8.378 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.812 -7.782 10.545 1.00 0.00 H new ATOM 427 N LYS A 31 2.166 -0.777 6.749 1.00 0.00 N ATOM 428 CA LYS A 31 2.373 0.579 6.255 1.00 0.00 C ATOM 429 C LYS A 31 3.765 1.084 6.619 1.00 0.00 C ATOM 430 O LYS A 31 4.196 0.973 7.768 1.00 0.00 O ATOM 431 CB LYS A 31 1.311 1.520 6.827 1.00 0.00 C ATOM 432 CG LYS A 31 1.285 2.885 6.159 1.00 0.00 C ATOM 433 CD LYS A 31 0.605 3.922 7.037 1.00 0.00 C ATOM 434 CE LYS A 31 0.868 5.334 6.537 1.00 0.00 C ATOM 435 NZ LYS A 31 0.380 6.362 7.497 1.00 0.00 N ATOM 0 H LYS A 31 1.626 -0.833 7.612 1.00 0.00 H new ATOM 0 HA LYS A 31 2.285 0.561 5.169 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.331 1.055 6.722 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.490 1.650 7.894 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.304 3.204 5.941 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.762 2.815 5.205 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.469 3.736 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.964 3.825 8.062 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.937 5.468 6.374 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.378 5.475 5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.578 7.311 7.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.645 6.251 7.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.866 6.244 8.409 1.00 0.00 H new ATOM 449 N CYS A 32 4.464 1.640 5.636 1.00 0.00 N ATOM 450 CA CYS A 32 5.808 2.164 5.853 1.00 0.00 C ATOM 451 C CYS A 32 5.761 3.644 6.221 1.00 0.00 C ATOM 452 O CYS A 32 4.762 4.324 5.984 1.00 0.00 O ATOM 453 CB CYS A 32 6.664 1.965 4.601 1.00 0.00 C ATOM 454 SG CYS A 32 8.354 2.631 4.742 1.00 0.00 S ATOM 0 H CYS A 32 4.122 1.740 4.680 1.00 0.00 H new ATOM 0 HA CYS A 32 6.256 1.615 6.682 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.722 0.899 4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.167 2.440 3.755 1.00 0.00 H new ATOM 0 HG CYS A 32 8.827 2.368 5.924 1.00 0.00 H new ATOM 459 N LYS A 33 6.850 4.138 6.801 1.00 0.00 N ATOM 460 CA LYS A 33 6.936 5.538 7.201 1.00 0.00 C ATOM 461 C LYS A 33 6.667 6.460 6.017 1.00 0.00 C ATOM 462 O LYS A 33 6.152 7.566 6.182 1.00 0.00 O ATOM 463 CB LYS A 33 8.317 5.837 7.790 1.00 0.00 C ATOM 464 CG LYS A 33 8.557 5.183 9.140 1.00 0.00 C ATOM 465 CD LYS A 33 7.891 5.962 10.263 1.00 0.00 C ATOM 466 CE LYS A 33 7.532 5.058 11.432 1.00 0.00 C ATOM 467 NZ LYS A 33 6.363 4.189 11.123 1.00 0.00 N ATOM 0 H LYS A 33 7.685 3.589 7.005 1.00 0.00 H new ATOM 0 HA LYS A 33 6.176 5.720 7.961 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.082 5.499 7.091 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.433 6.916 7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.172 4.163 9.125 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.629 5.116 9.328 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.559 6.752 10.605 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.990 6.447 9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.390 4.436 11.686 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.310 5.668 12.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.992 3.780 12.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.621 4.755 10.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.659 3.424 10.484 1.00 0.00 H new ATOM 481 N CYS A 34 7.016 5.997 4.821 1.00 0.00 N ATOM 482 CA CYS A 34 6.811 6.779 3.608 1.00 0.00 C ATOM 483 C CYS A 34 5.324 7.015 3.357 1.00 0.00 C ATOM 484 O CYS A 34 4.927 8.068 2.862 1.00 0.00 O ATOM 485 CB CYS A 34 7.436 6.068 2.406 1.00 0.00 C ATOM 486 SG CYS A 34 6.781 4.394 2.110 1.00 0.00 S ATOM 0 H CYS A 34 7.442 5.083 4.666 1.00 0.00 H new ATOM 0 HA CYS A 34 7.296 7.746 3.743 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.273 6.673 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.514 6.004 2.555 1.00 0.00 H new ATOM 0 HG CYS A 34 7.401 3.544 2.874 1.00 0.00 H new ATOM 491 N GLY A 35 4.507 6.024 3.703 1.00 0.00 N ATOM 492 CA GLY A 35 3.074 6.143 3.509 1.00 0.00 C ATOM 493 C GLY A 35 2.544 5.158 2.486 1.00 0.00 C ATOM 494 O GLY A 35 1.540 5.420 1.824 1.00 0.00 O ATOM 0 H GLY A 35 4.812 5.142 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.567 5.982 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.837 7.158 3.189 1.00 0.00 H new ATOM 498 N SER A 36 3.222 4.022 2.354 1.00 0.00 N ATOM 499 CA SER A 36 2.816 2.997 1.400 1.00 0.00 C ATOM 500 C SER A 36 2.364 1.731 2.122 1.00 0.00 C ATOM 501 O SER A 36 2.818 1.437 3.228 1.00 0.00 O ATOM 502 CB SER A 36 3.970 2.670 0.449 1.00 0.00 C ATOM 503 OG SER A 36 4.539 3.852 -0.086 1.00 0.00 O ATOM 0 H SER A 36 4.054 3.789 2.895 1.00 0.00 H new ATOM 0 HA SER A 36 1.977 3.385 0.823 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.734 2.103 0.981 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.609 2.037 -0.362 1.00 0.00 H new ATOM 0 HG SER A 36 5.267 4.157 0.495 1.00 0.00 H new ATOM 509 N THR A 37 1.466 0.984 1.488 1.00 0.00 N ATOM 510 CA THR A 37 0.950 -0.249 2.069 1.00 0.00 C ATOM 511 C THR A 37 1.579 -1.472 1.410 1.00 0.00 C ATOM 512 O THR A 37 1.699 -1.537 0.187 1.00 0.00 O ATOM 513 CB THR A 37 -0.582 -0.337 1.932 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.181 0.903 2.326 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.137 -1.468 2.784 1.00 0.00 C ATOM 0 H THR A 37 1.081 1.212 0.571 1.00 0.00 H new ATOM 0 HA THR A 37 1.212 -0.234 3.127 1.00 0.00 H new ATOM 0 HB THR A 37 -0.821 -0.539 0.888 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.155 0.840 2.234 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.220 -1.511 2.671 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.701 -2.414 2.462 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.888 -1.291 3.830 1.00 0.00 H new ATOM 523 N PHE A 38 1.978 -2.439 2.229 1.00 0.00 N ATOM 524 CA PHE A 38 2.595 -3.661 1.725 1.00 0.00 C ATOM 525 C PHE A 38 1.980 -4.892 2.383 1.00 0.00 C ATOM 526 O PHE A 38 1.285 -4.788 3.395 1.00 0.00 O ATOM 527 CB PHE A 38 4.104 -3.636 1.975 1.00 0.00 C ATOM 528 CG PHE A 38 4.772 -2.383 1.485 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.210 -2.283 0.174 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.963 -1.305 2.334 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.825 -1.132 -0.281 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.576 -0.151 1.885 1.00 0.00 C ATOM 533 CZ PHE A 38 6.009 -0.065 0.576 1.00 0.00 C ATOM 0 H PHE A 38 1.885 -2.401 3.244 1.00 0.00 H new ATOM 0 HA PHE A 38 2.412 -3.715 0.652 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.289 -3.743 3.044 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.560 -4.497 1.485 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.069 -3.115 -0.500 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.629 -1.367 3.359 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.161 -1.067 -1.305 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.716 0.683 2.557 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.491 0.835 0.224 1.00 0.00 H new ATOM 543 N CYS A 39 2.239 -6.059 1.801 1.00 0.00 N ATOM 544 CA CYS A 39 1.711 -7.311 2.329 1.00 0.00 C ATOM 545 C CYS A 39 2.744 -8.009 3.209 1.00 0.00 C ATOM 546 O CYS A 39 2.832 -9.236 3.226 1.00 0.00 O ATOM 547 CB CYS A 39 1.292 -8.235 1.183 1.00 0.00 C ATOM 548 SG CYS A 39 2.687 -9.024 0.318 1.00 0.00 S ATOM 0 H CYS A 39 2.812 -6.163 0.963 1.00 0.00 H new ATOM 0 HA CYS A 39 0.837 -7.080 2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.637 -9.012 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.709 -7.661 0.462 1.00 0.00 H new ATOM 0 HG CYS A 39 3.361 -9.754 1.157 1.00 0.00 H new ATOM 553 N GLY A 40 3.524 -7.217 3.938 1.00 0.00 N ATOM 554 CA GLY A 40 4.540 -7.777 4.810 1.00 0.00 C ATOM 555 C GLY A 40 5.770 -8.233 4.050 1.00 0.00 C ATOM 556 O GLY A 40 6.896 -7.910 4.427 1.00 0.00 O ATOM 0 H GLY A 40 3.471 -6.198 3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.830 -7.031 5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.120 -8.622 5.356 1.00 0.00 H new ATOM 560 N SER A 41 5.554 -8.986 2.977 1.00 0.00 N ATOM 561 CA SER A 41 6.654 -9.492 2.164 1.00 0.00 C ATOM 562 C SER A 41 7.351 -8.355 1.424 1.00 0.00 C ATOM 563 O SER A 41 8.493 -8.522 0.999 1.00 0.00 O ATOM 564 CB SER A 41 6.142 -10.529 1.162 1.00 0.00 C ATOM 565 OG SER A 41 5.670 -11.689 1.825 1.00 0.00 O ATOM 0 H SER A 41 4.627 -9.259 2.650 1.00 0.00 H new ATOM 0 HA SER A 41 7.376 -9.966 2.829 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.340 -10.096 0.564 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.942 -10.800 0.473 1.00 0.00 H new ATOM 0 HG SER A 41 5.347 -12.335 1.163 1.00 0.00 H new ATOM 571 N HIS A 42 6.657 -7.234 1.289 1.00 0.00 N ATOM 572 CA HIS A 42 7.219 -6.084 0.603 1.00 0.00 C ATOM 573 C HIS A 42 7.148 -4.857 1.514 1.00 0.00 C ATOM 574 O HIS A 42 7.115 -3.711 1.065 1.00 0.00 O ATOM 575 CB HIS A 42 6.526 -5.862 -0.743 1.00 0.00 C ATOM 576 CG HIS A 42 6.387 -7.115 -1.576 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.255 -7.399 -2.319 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.250 -8.152 -1.776 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.439 -8.559 -2.934 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.675 -9.024 -2.595 1.00 0.00 N ATOM 0 H HIS A 42 5.710 -7.098 1.643 1.00 0.00 H new ATOM 0 HA HIS A 42 8.270 -6.268 0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.535 -5.444 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.087 -5.120 -1.311 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.421 -6.815 -2.383 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.234 -8.247 -1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.734 -9.049 -3.589 1.00 0.00 H new ATOM 588 N ARG A 43 7.126 -5.125 2.816 1.00 0.00 N ATOM 589 CA ARG A 43 7.059 -4.065 3.813 1.00 0.00 C ATOM 590 C ARG A 43 8.431 -3.431 4.027 1.00 0.00 C ATOM 591 O ARG A 43 8.551 -2.389 4.672 1.00 0.00 O ATOM 592 CB ARG A 43 6.528 -4.614 5.139 1.00 0.00 C ATOM 593 CG ARG A 43 7.571 -5.370 5.946 1.00 0.00 C ATOM 594 CD ARG A 43 6.998 -5.877 7.260 1.00 0.00 C ATOM 595 NE ARG A 43 7.183 -4.917 8.345 1.00 0.00 N ATOM 596 CZ ARG A 43 7.227 -5.257 9.628 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.099 -6.527 9.985 1.00 0.00 N ATOM 598 NH2 ARG A 43 7.399 -4.325 10.557 1.00 0.00 N ATOM 0 H ARG A 43 7.154 -6.068 3.204 1.00 0.00 H new ATOM 0 HA ARG A 43 6.377 -3.299 3.445 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.146 -3.787 5.738 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.686 -5.277 4.937 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.945 -6.211 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.421 -4.718 6.146 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.935 -6.083 7.136 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.477 -6.820 7.525 1.00 0.00 H new ATOM 0 HE ARG A 43 7.284 -3.931 8.104 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.966 -7.246 9.274 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.133 -6.785 10.971 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.497 -3.347 10.286 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.433 -4.587 11.542 1.00 0.00 H new ATOM 612 N TYR A 44 9.461 -4.066 3.480 1.00 0.00 N ATOM 613 CA TYR A 44 10.825 -3.567 3.613 1.00 0.00 C ATOM 614 C TYR A 44 11.074 -2.403 2.659 1.00 0.00 C ATOM 615 O TYR A 44 10.514 -2.333 1.564 1.00 0.00 O ATOM 616 CB TYR A 44 11.829 -4.688 3.341 1.00 0.00 C ATOM 617 CG TYR A 44 11.648 -5.894 4.235 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.716 -6.877 3.927 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.409 -6.049 5.387 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.547 -7.980 4.741 1.00 0.00 C ATOM 621 CE2 TYR A 44 12.247 -7.150 6.207 1.00 0.00 C ATOM 622 CZ TYR A 44 11.314 -8.112 5.880 1.00 0.00 C ATOM 623 OH TYR A 44 11.149 -9.210 6.693 1.00 0.00 O ATOM 0 H TYR A 44 9.378 -4.927 2.940 1.00 0.00 H new ATOM 0 HA TYR A 44 10.957 -3.211 4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.739 -5.001 2.301 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.839 -4.299 3.470 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.114 -6.777 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 44 13.139 -5.297 5.646 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.818 -8.735 4.487 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.847 -7.256 7.098 1.00 0.00 H new ATOM 0 HH TYR A 44 11.766 -9.151 7.452 1.00 0.00 H new ATOM 633 N PRO A 45 11.935 -1.466 3.082 1.00 0.00 N ATOM 634 CA PRO A 45 12.281 -0.288 2.280 1.00 0.00 C ATOM 635 C PRO A 45 13.117 -0.645 1.056 1.00 0.00 C ATOM 636 O PRO A 45 13.068 0.045 0.038 1.00 0.00 O ATOM 637 CB PRO A 45 13.092 0.575 3.250 1.00 0.00 C ATOM 638 CG PRO A 45 13.661 -0.391 4.231 1.00 0.00 C ATOM 639 CD PRO A 45 12.640 -1.485 4.375 1.00 0.00 C ATOM 0 HA PRO A 45 11.396 0.210 1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.879 1.122 2.730 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.462 1.315 3.743 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.613 -0.789 3.879 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.852 0.093 5.189 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.109 -2.451 4.563 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.961 -1.294 5.206 1.00 0.00 H new ATOM 647 N GLU A 46 13.883 -1.726 1.163 1.00 0.00 N ATOM 648 CA GLU A 46 14.731 -2.172 0.063 1.00 0.00 C ATOM 649 C GLU A 46 13.899 -2.843 -1.026 1.00 0.00 C ATOM 650 O GLU A 46 14.333 -2.958 -2.173 1.00 0.00 O ATOM 651 CB GLU A 46 15.799 -3.141 0.574 1.00 0.00 C ATOM 652 CG GLU A 46 15.228 -4.360 1.279 1.00 0.00 C ATOM 653 CD GLU A 46 16.241 -5.042 2.178 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.677 -4.411 3.164 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.598 -6.205 1.897 1.00 0.00 O ATOM 0 H GLU A 46 13.934 -2.309 1.999 1.00 0.00 H new ATOM 0 HA GLU A 46 15.220 -1.296 -0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.410 -3.471 -0.266 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.460 -2.611 1.260 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.365 -4.060 1.873 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.871 -5.072 0.534 1.00 0.00 H new ATOM 662 N LYS A 47 12.701 -3.285 -0.660 1.00 0.00 N ATOM 663 CA LYS A 47 11.807 -3.944 -1.604 1.00 0.00 C ATOM 664 C LYS A 47 10.781 -2.961 -2.160 1.00 0.00 C ATOM 665 O LYS A 47 9.785 -3.393 -2.737 1.00 0.00 O ATOM 666 CB LYS A 47 11.091 -5.116 -0.928 1.00 0.00 C ATOM 667 CG LYS A 47 12.023 -6.038 -0.162 1.00 0.00 C ATOM 668 CD LYS A 47 12.506 -7.189 -1.028 1.00 0.00 C ATOM 669 CE LYS A 47 13.876 -6.902 -1.624 1.00 0.00 C ATOM 670 NZ LYS A 47 13.798 -6.619 -3.084 1.00 0.00 N ATOM 0 H LYS A 47 12.326 -3.199 0.285 1.00 0.00 H new ATOM 0 HA LYS A 47 12.408 -4.321 -2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.338 -4.725 -0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.563 -5.695 -1.686 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.880 -5.471 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.507 -6.432 0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.551 -8.100 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.790 -7.368 -1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.323 -6.050 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.532 -7.756 -1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 14.474 -5.867 -3.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.031 -7.481 -3.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.835 -6.311 -3.327 1.00 0.00 H new