USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 130:sc= -1.6 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= -0.045 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.82 K(o=-9,f=-11) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -4.53! C(o=-9.8!,f=-9!) USER MOD Set 2.1: A 24 GLN : amide:sc= -0.534 K(o=-1.8,f=-5.3!) USER MOD Set 2.2: A 25 ASN : amide:sc= -1.31 X(o=-1.8,f=-2.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00386) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.23 X(o=-2.2,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -3.192 -2.975 -1.226 1.00 0.00 N ATOM 160 CA LYS A 14 -1.845 -3.334 -0.799 1.00 0.00 C ATOM 161 C LYS A 14 -0.806 -2.438 -1.465 1.00 0.00 C ATOM 162 O LYS A 14 -0.744 -2.347 -2.691 1.00 0.00 O ATOM 163 CB LYS A 14 -1.557 -4.800 -1.130 1.00 0.00 C ATOM 164 CG LYS A 14 -0.084 -5.162 -1.056 1.00 0.00 C ATOM 165 CD LYS A 14 0.115 -6.660 -0.900 1.00 0.00 C ATOM 166 CE LYS A 14 1.385 -6.977 -0.125 1.00 0.00 C ATOM 167 NZ LYS A 14 1.486 -8.425 0.206 1.00 0.00 N ATOM 0 HA LYS A 14 -1.783 -3.192 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.114 -5.435 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.926 -5.017 -2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.422 -4.819 -1.959 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.377 -4.643 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.744 -7.090 -0.385 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.162 -7.126 -1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.253 -6.677 -0.712 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.405 -6.392 0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.365 -8.600 0.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.671 -8.706 0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.493 -8.982 -0.672 1.00 0.00 H new ATOM 181 N CYS A 15 0.010 -1.778 -0.649 1.00 0.00 N ATOM 182 CA CYS A 15 1.047 -0.890 -1.158 1.00 0.00 C ATOM 183 C CYS A 15 2.035 -1.654 -2.036 1.00 0.00 C ATOM 184 O CYS A 15 2.226 -2.857 -1.869 1.00 0.00 O ATOM 185 CB CYS A 15 1.789 -0.221 0.000 1.00 0.00 C ATOM 186 SG CYS A 15 3.352 0.582 -0.482 1.00 0.00 S ATOM 0 H CYS A 15 -0.028 -1.842 0.368 1.00 0.00 H new ATOM 0 HA CYS A 15 0.567 -0.122 -1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.135 0.524 0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.998 -0.970 0.764 1.00 0.00 H new ATOM 0 HG CYS A 15 3.377 1.796 -0.018 1.00 0.00 H new ATOM 191 N ASN A 16 2.660 -0.944 -2.970 1.00 0.00 N ATOM 192 CA ASN A 16 3.627 -1.555 -3.874 1.00 0.00 C ATOM 193 C ASN A 16 5.053 -1.194 -3.469 1.00 0.00 C ATOM 194 O ASN A 16 5.980 -1.982 -3.655 1.00 0.00 O ATOM 195 CB ASN A 16 3.366 -1.108 -5.313 1.00 0.00 C ATOM 196 CG ASN A 16 2.281 -1.927 -5.985 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.502 -2.610 -5.321 1.00 0.00 O ATOM 198 ND2 ASN A 16 2.226 -1.862 -7.311 1.00 0.00 N ATOM 0 H ASN A 16 2.514 0.054 -3.120 1.00 0.00 H new ATOM 0 HA ASN A 16 3.512 -2.637 -3.811 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.079 -0.056 -5.318 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.288 -1.189 -5.889 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.517 -2.392 -7.819 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.892 -1.282 -7.821 1.00 0.00 H new ATOM 205 N GLU A 17 5.220 0.001 -2.913 1.00 0.00 N ATOM 206 CA GLU A 17 6.533 0.466 -2.481 1.00 0.00 C ATOM 207 C GLU A 17 7.188 -0.545 -1.544 1.00 0.00 C ATOM 208 O GLU A 17 8.245 -1.097 -1.849 1.00 0.00 O ATOM 209 CB GLU A 17 6.415 1.823 -1.783 1.00 0.00 C ATOM 210 CG GLU A 17 6.265 2.991 -2.744 1.00 0.00 C ATOM 211 CD GLU A 17 7.584 3.407 -3.366 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.553 3.628 -2.609 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.648 3.512 -4.608 1.00 0.00 O ATOM 0 H GLU A 17 4.463 0.665 -2.751 1.00 0.00 H new ATOM 0 HA GLU A 17 7.160 0.574 -3.366 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.557 1.803 -1.112 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.299 1.983 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.565 2.719 -3.534 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.834 3.840 -2.214 1.00 0.00 H new ATOM 220 N CYS A 18 6.551 -0.783 -0.402 1.00 0.00 N ATOM 221 CA CYS A 18 7.069 -1.726 0.581 1.00 0.00 C ATOM 222 C CYS A 18 6.327 -3.057 0.502 1.00 0.00 C ATOM 223 O CYS A 18 6.942 -4.122 0.468 1.00 0.00 O ATOM 224 CB CYS A 18 6.948 -1.144 1.990 1.00 0.00 C ATOM 225 SG CYS A 18 5.244 -0.722 2.476 1.00 0.00 S ATOM 0 H CYS A 18 5.674 -0.335 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 18 8.121 -1.904 0.358 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.351 -1.862 2.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.566 -0.248 2.056 1.00 0.00 H new ATOM 0 HG CYS A 18 4.597 -0.270 1.443 1.00 0.00 H new ATOM 230 N GLY A 19 4.999 -2.987 0.474 1.00 0.00 N ATOM 231 CA GLY A 19 4.194 -4.192 0.400 1.00 0.00 C ATOM 232 C GLY A 19 3.228 -4.316 1.561 1.00 0.00 C ATOM 233 O GLY A 19 2.927 -5.420 2.014 1.00 0.00 O ATOM 0 H GLY A 19 4.467 -2.117 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.635 -4.195 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.850 -5.063 0.382 1.00 0.00 H new ATOM 237 N LYS A 20 2.740 -3.179 2.047 1.00 0.00 N ATOM 238 CA LYS A 20 1.802 -3.163 3.163 1.00 0.00 C ATOM 239 C LYS A 20 0.374 -3.390 2.677 1.00 0.00 C ATOM 240 O LYS A 20 0.083 -3.254 1.488 1.00 0.00 O ATOM 241 CB LYS A 20 1.891 -1.832 3.913 1.00 0.00 C ATOM 242 CG LYS A 20 1.524 -1.936 5.383 1.00 0.00 C ATOM 243 CD LYS A 20 2.139 -0.807 6.192 1.00 0.00 C ATOM 244 CE LYS A 20 1.401 -0.597 7.506 1.00 0.00 C ATOM 245 NZ LYS A 20 1.547 -1.766 8.417 1.00 0.00 N ATOM 0 H LYS A 20 2.979 -2.256 1.685 1.00 0.00 H new ATOM 0 HA LYS A 20 2.070 -3.973 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.906 -1.444 3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.231 -1.109 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.440 -1.913 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.863 -2.894 5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.187 -1.031 6.393 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.116 0.114 5.609 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.783 0.297 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.344 -0.423 7.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.044 -1.577 9.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.144 -2.611 7.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.555 -1.927 8.616 1.00 0.00 H new ATOM 259 N VAL A 21 -0.514 -3.735 3.604 1.00 0.00 N ATOM 260 CA VAL A 21 -1.913 -3.978 3.270 1.00 0.00 C ATOM 261 C VAL A 21 -2.839 -3.127 4.131 1.00 0.00 C ATOM 262 O VAL A 21 -2.603 -2.949 5.326 1.00 0.00 O ATOM 263 CB VAL A 21 -2.283 -5.462 3.448 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.735 -5.701 3.063 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.353 -6.345 2.629 1.00 0.00 C ATOM 0 H VAL A 21 -0.290 -3.853 4.592 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.041 -3.703 2.223 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.163 -5.724 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.978 -6.755 3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.384 -5.097 3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.885 -5.422 2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.629 -7.390 2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.438 -6.083 1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.325 -6.195 2.958 1.00 0.00 H new ATOM 275 N PHE A 22 -3.895 -2.604 3.516 1.00 0.00 N ATOM 276 CA PHE A 22 -4.858 -1.771 4.227 1.00 0.00 C ATOM 277 C PHE A 22 -6.286 -2.126 3.823 1.00 0.00 C ATOM 278 O PHE A 22 -6.508 -2.840 2.845 1.00 0.00 O ATOM 279 CB PHE A 22 -4.589 -0.291 3.946 1.00 0.00 C ATOM 280 CG PHE A 22 -3.189 0.138 4.278 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.170 0.003 3.349 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.891 0.676 5.520 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.880 0.396 3.653 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.603 1.071 5.829 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.597 0.932 4.894 1.00 0.00 C ATOM 0 H PHE A 22 -4.105 -2.742 2.528 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.744 -1.957 5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.782 -0.089 2.892 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.291 0.313 4.521 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.386 -0.414 2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.674 0.788 6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.094 0.284 2.921 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.384 1.488 6.801 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.410 1.242 5.133 1.00 0.00 H new ATOM 295 N THR A 23 -7.252 -1.622 4.585 1.00 0.00 N ATOM 296 CA THR A 23 -8.659 -1.886 4.309 1.00 0.00 C ATOM 297 C THR A 23 -9.288 -0.745 3.518 1.00 0.00 C ATOM 298 O THR A 23 -10.021 -0.976 2.556 1.00 0.00 O ATOM 299 CB THR A 23 -9.457 -2.095 5.610 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.899 -3.180 6.358 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.920 -2.379 5.308 1.00 0.00 C ATOM 0 H THR A 23 -7.086 -1.029 5.398 1.00 0.00 H new ATOM 0 HA THR A 23 -8.699 -2.800 3.716 1.00 0.00 H new ATOM 0 HB THR A 23 -9.396 -1.180 6.199 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.411 -3.305 7.184 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.463 -2.523 6.242 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.349 -1.537 4.765 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.998 -3.281 4.700 1.00 0.00 H new ATOM 309 N GLN A 24 -8.996 0.485 3.928 1.00 0.00 N ATOM 310 CA GLN A 24 -9.534 1.661 3.256 1.00 0.00 C ATOM 311 C GLN A 24 -8.474 2.319 2.378 1.00 0.00 C ATOM 312 O GLN A 24 -7.279 2.227 2.656 1.00 0.00 O ATOM 313 CB GLN A 24 -10.058 2.667 4.283 1.00 0.00 C ATOM 314 CG GLN A 24 -10.997 3.706 3.693 1.00 0.00 C ATOM 315 CD GLN A 24 -12.128 3.085 2.896 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.036 2.938 1.677 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.203 2.717 3.583 1.00 0.00 N ATOM 0 H GLN A 24 -8.390 0.693 4.722 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.358 1.339 2.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.578 2.128 5.075 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.212 3.175 4.746 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.414 4.312 4.498 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.430 4.378 3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.236 2.858 4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.996 2.293 3.101 1.00 0.00 H new ATOM 326 N ASN A 25 -8.921 2.982 1.316 1.00 0.00 N ATOM 327 CA ASN A 25 -8.010 3.655 0.396 1.00 0.00 C ATOM 328 C ASN A 25 -7.184 4.711 1.124 1.00 0.00 C ATOM 329 O ASN A 25 -5.972 4.806 0.931 1.00 0.00 O ATOM 330 CB ASN A 25 -8.794 4.303 -0.747 1.00 0.00 C ATOM 331 CG ASN A 25 -9.903 5.208 -0.247 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.658 6.346 0.154 1.00 0.00 O ATOM 333 ND2 ASN A 25 -11.132 4.705 -0.270 1.00 0.00 N ATOM 0 H ASN A 25 -9.907 3.068 1.071 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.331 2.908 -0.015 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.111 4.880 -1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.221 3.524 -1.378 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.919 5.267 0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.289 3.756 -0.611 1.00 0.00 H new ATOM 340 N SER A 26 -7.848 5.501 1.961 1.00 0.00 N ATOM 341 CA SER A 26 -7.176 6.552 2.716 1.00 0.00 C ATOM 342 C SER A 26 -6.003 5.986 3.509 1.00 0.00 C ATOM 343 O SER A 26 -4.867 6.442 3.372 1.00 0.00 O ATOM 344 CB SER A 26 -8.162 7.240 3.662 1.00 0.00 C ATOM 345 OG SER A 26 -7.482 8.045 4.610 1.00 0.00 O ATOM 0 H SER A 26 -8.851 5.433 2.134 1.00 0.00 H new ATOM 0 HA SER A 26 -6.792 7.286 2.007 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.853 7.856 3.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.759 6.489 4.179 1.00 0.00 H new ATOM 0 HG SER A 26 -8.134 8.475 5.202 1.00 0.00 H new ATOM 351 N HIS A 27 -6.285 4.988 4.341 1.00 0.00 N ATOM 352 CA HIS A 27 -5.254 4.358 5.158 1.00 0.00 C ATOM 353 C HIS A 27 -4.037 3.997 4.312 1.00 0.00 C ATOM 354 O HIS A 27 -2.900 4.066 4.780 1.00 0.00 O ATOM 355 CB HIS A 27 -5.807 3.105 5.838 1.00 0.00 C ATOM 356 CG HIS A 27 -7.137 3.317 6.494 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.032 2.295 6.727 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.720 4.443 6.969 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.110 2.783 7.316 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.945 4.084 7.474 1.00 0.00 N ATOM 0 H HIS A 27 -7.219 4.598 4.467 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.945 5.070 5.923 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.899 2.310 5.098 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.092 2.762 6.586 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.300 5.438 6.953 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.978 2.215 7.617 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.619 4.719 7.902 1.00 0.00 H new ATOM 368 N LEU A 28 -4.283 3.610 3.065 1.00 0.00 N ATOM 369 CA LEU A 28 -3.207 3.237 2.153 1.00 0.00 C ATOM 370 C LEU A 28 -2.527 4.475 1.577 1.00 0.00 C ATOM 371 O LEU A 28 -1.352 4.729 1.839 1.00 0.00 O ATOM 372 CB LEU A 28 -3.751 2.365 1.020 1.00 0.00 C ATOM 373 CG LEU A 28 -2.894 2.297 -0.245 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.573 1.602 0.043 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.644 1.581 -1.359 1.00 0.00 C ATOM 0 H LEU A 28 -5.218 3.546 2.662 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.467 2.669 2.717 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.884 1.352 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.739 2.735 0.746 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.682 3.315 -0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.976 1.563 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.030 2.156 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.764 0.588 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.019 1.542 -2.251 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.887 0.567 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.564 2.121 -1.584 1.00 0.00 H new ATOM 387 N ALA A 29 -3.276 5.243 0.792 1.00 0.00 N ATOM 388 CA ALA A 29 -2.747 6.457 0.182 1.00 0.00 C ATOM 389 C ALA A 29 -1.877 7.231 1.166 1.00 0.00 C ATOM 390 O ALA A 29 -0.734 7.573 0.863 1.00 0.00 O ATOM 391 CB ALA A 29 -3.885 7.332 -0.322 1.00 0.00 C ATOM 0 H ALA A 29 -4.250 5.046 0.564 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.123 6.168 -0.664 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.476 8.235 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.464 6.783 -1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.531 7.605 0.512 1.00 0.00 H new ATOM 397 N ARG A 30 -2.426 7.506 2.345 1.00 0.00 N ATOM 398 CA ARG A 30 -1.700 8.243 3.373 1.00 0.00 C ATOM 399 C ARG A 30 -0.391 7.542 3.722 1.00 0.00 C ATOM 400 O ARG A 30 0.630 8.190 3.954 1.00 0.00 O ATOM 401 CB ARG A 30 -2.562 8.392 4.628 1.00 0.00 C ATOM 402 CG ARG A 30 -2.651 7.123 5.460 1.00 0.00 C ATOM 403 CD ARG A 30 -3.570 7.305 6.657 1.00 0.00 C ATOM 404 NE ARG A 30 -3.043 8.280 7.608 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.071 8.013 8.473 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.522 6.807 8.506 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.646 8.954 9.307 1.00 0.00 N ATOM 0 H ARG A 30 -3.371 7.230 2.612 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.468 9.233 2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.155 9.193 5.245 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.567 8.695 4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.017 6.305 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.656 6.841 5.804 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.553 7.628 6.314 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.707 6.347 7.158 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.444 9.218 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.846 6.082 7.866 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.776 6.604 9.171 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.066 9.883 9.284 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.900 8.748 9.971 1.00 0.00 H new ATOM 421 N HIS A 31 -0.428 6.213 3.757 1.00 0.00 N ATOM 422 CA HIS A 31 0.756 5.424 4.078 1.00 0.00 C ATOM 423 C HIS A 31 1.818 5.572 2.992 1.00 0.00 C ATOM 424 O HIS A 31 2.988 5.817 3.285 1.00 0.00 O ATOM 425 CB HIS A 31 0.382 3.951 4.245 1.00 0.00 C ATOM 426 CG HIS A 31 1.505 3.009 3.935 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.488 2.685 4.846 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.796 2.319 2.808 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.337 1.838 4.292 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.939 1.599 3.055 1.00 0.00 N ATOM 0 H HIS A 31 -1.264 5.661 3.567 1.00 0.00 H new ATOM 0 HA HIS A 31 1.167 5.795 5.017 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.050 3.783 5.269 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.463 3.723 3.595 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.234 2.332 1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.208 1.413 4.769 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.405 0.980 2.391 1.00 0.00 H new ATOM 438 N ARG A 32 1.402 5.420 1.739 1.00 0.00 N ATOM 439 CA ARG A 32 2.317 5.534 0.611 1.00 0.00 C ATOM 440 C ARG A 32 3.161 6.801 0.722 1.00 0.00 C ATOM 441 O ARG A 32 4.208 6.919 0.088 1.00 0.00 O ATOM 442 CB ARG A 32 1.539 5.541 -0.706 1.00 0.00 C ATOM 443 CG ARG A 32 1.068 4.163 -1.142 1.00 0.00 C ATOM 444 CD ARG A 32 -0.081 4.255 -2.134 1.00 0.00 C ATOM 445 NE ARG A 32 0.365 4.715 -3.447 1.00 0.00 N ATOM 446 CZ ARG A 32 -0.334 4.542 -4.563 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.507 3.924 -4.525 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.139 4.989 -5.719 1.00 0.00 N ATOM 0 H ARG A 32 0.436 5.217 1.480 1.00 0.00 H new ATOM 0 HA ARG A 32 2.983 4.671 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.674 6.196 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.169 5.965 -1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.898 3.620 -1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.752 3.592 -0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.553 3.278 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.839 4.937 -1.749 1.00 0.00 H new ATOM 0 HE ARG A 32 1.263 5.195 -3.510 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.874 3.581 -3.637 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.042 3.792 -5.383 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.040 5.466 -5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.398 4.856 -6.576 1.00 0.00 H new ATOM 462 N GLY A 33 2.696 7.746 1.533 1.00 0.00 N ATOM 463 CA GLY A 33 3.419 8.992 1.712 1.00 0.00 C ATOM 464 C GLY A 33 4.787 8.784 2.333 1.00 0.00 C ATOM 465 O GLY A 33 5.729 9.517 2.033 1.00 0.00 O ATOM 0 H GLY A 33 1.832 7.671 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.533 9.485 0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.834 9.660 2.344 1.00 0.00 H new ATOM 469 N ILE A 34 4.895 7.784 3.201 1.00 0.00 N ATOM 470 CA ILE A 34 6.156 7.483 3.866 1.00 0.00 C ATOM 471 C ILE A 34 7.266 7.229 2.851 1.00 0.00 C ATOM 472 O ILE A 34 8.450 7.271 3.185 1.00 0.00 O ATOM 473 CB ILE A 34 6.029 6.257 4.788 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.948 4.974 3.958 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.806 6.392 5.683 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.070 3.712 4.783 1.00 0.00 C ATOM 0 H ILE A 34 4.124 7.168 3.460 1.00 0.00 H new ATOM 0 HA ILE A 34 6.410 8.355 4.469 1.00 0.00 H new ATOM 0 HB ILE A 34 6.915 6.203 5.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.999 4.957 3.421 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.739 4.986 3.208 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.730 5.517 6.329 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.901 7.289 6.296 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.910 6.467 5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.004 2.842 4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.030 3.706 5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.264 3.677 5.516 1.00 0.00 H new ATOM 488 N HIS A 35 6.874 6.967 1.608 1.00 0.00 N ATOM 489 CA HIS A 35 7.836 6.708 0.542 1.00 0.00 C ATOM 490 C HIS A 35 8.158 7.989 -0.222 1.00 0.00 C ATOM 491 O HIS A 35 8.770 7.951 -1.290 1.00 0.00 O ATOM 492 CB HIS A 35 7.291 5.651 -0.419 1.00 0.00 C ATOM 493 CG HIS A 35 6.825 4.403 0.266 1.00 0.00 C ATOM 494 ND1 HIS A 35 5.609 3.809 0.290 1.00 0.00 N flip ATOM 495 CD2 HIS A 35 7.650 3.615 1.040 1.00 0.00 C flip ATOM 496 CE1 HIS A 35 5.721 2.684 1.070 1.00 0.00 C flip ATOM 497 NE2 HIS A 35 6.963 2.590 1.510 1.00 0.00 N flip ATOM 0 H HIS A 35 5.898 6.928 1.314 1.00 0.00 H new ATOM 0 HA HIS A 35 8.754 6.336 0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.462 6.078 -0.983 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.067 5.392 -1.140 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.695 3.806 1.232 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.923 1.989 1.288 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.329 1.851 2.111 1.00 0.00 H new