USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 169 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= -0.324 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.499 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.677 K(o=-1.5,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0932 (180deg=-0.517) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0074) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.0082) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00283 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.738 F(o=-1.5,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.734 6.372 -1.917 1.00 0.00 N ATOM 160 CA LYS A 14 0.922 6.214 -0.716 1.00 0.00 C ATOM 161 C LYS A 14 -0.081 5.077 -0.883 1.00 0.00 C ATOM 162 O LYS A 14 -0.510 4.773 -1.997 1.00 0.00 O ATOM 163 CB LYS A 14 0.184 7.517 -0.399 1.00 0.00 C ATOM 164 CG LYS A 14 -0.966 7.810 -1.346 1.00 0.00 C ATOM 165 CD LYS A 14 -2.287 7.300 -0.794 1.00 0.00 C ATOM 166 CE LYS A 14 -3.007 8.373 0.008 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.442 9.509 -0.850 1.00 0.00 N ATOM 0 HA LYS A 14 1.587 5.970 0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.199 7.469 0.620 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.893 8.344 -0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.033 8.884 -1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.770 7.345 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.923 6.970 -1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.107 6.431 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.876 7.936 0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.348 8.743 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.232 10.007 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.648 10.167 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.750 9.147 -1.775 1.00 0.00 H new ATOM 181 N CYS A 15 -0.451 4.453 0.230 1.00 0.00 N ATOM 182 CA CYS A 15 -1.405 3.350 0.207 1.00 0.00 C ATOM 183 C CYS A 15 -2.813 3.855 -0.094 1.00 0.00 C ATOM 184 O CYS A 15 -3.470 4.440 0.765 1.00 0.00 O ATOM 185 CB CYS A 15 -1.392 2.610 1.546 1.00 0.00 C ATOM 186 SG CYS A 15 -2.093 0.930 1.474 1.00 0.00 S ATOM 0 H CYS A 15 -0.105 4.692 1.159 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.108 2.662 -0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.365 2.548 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.951 3.194 2.277 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.267 0.091 2.025 1.00 0.00 H new ATOM 191 N ASN A 16 -3.269 3.623 -1.321 1.00 0.00 N ATOM 192 CA ASN A 16 -4.599 4.054 -1.736 1.00 0.00 C ATOM 193 C ASN A 16 -5.672 3.451 -0.835 1.00 0.00 C ATOM 194 O ASN A 16 -6.765 4.000 -0.704 1.00 0.00 O ATOM 195 CB ASN A 16 -4.855 3.656 -3.191 1.00 0.00 C ATOM 196 CG ASN A 16 -4.428 4.732 -4.169 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.018 5.812 -4.219 1.00 0.00 O ATOM 198 ND2 ASN A 16 -3.396 4.442 -4.954 1.00 0.00 N ATOM 0 H ASN A 16 -2.737 3.139 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.646 5.140 -1.650 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.318 2.734 -3.412 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.916 3.447 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.063 5.127 -5.632 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.937 3.534 -4.878 1.00 0.00 H new ATOM 205 N GLU A 17 -5.350 2.319 -0.217 1.00 0.00 N ATOM 206 CA GLU A 17 -6.288 1.642 0.672 1.00 0.00 C ATOM 207 C GLU A 17 -6.555 2.478 1.920 1.00 0.00 C ATOM 208 O GLU A 17 -7.648 3.016 2.099 1.00 0.00 O ATOM 209 CB GLU A 17 -5.744 0.268 1.071 1.00 0.00 C ATOM 210 CG GLU A 17 -5.572 -0.683 -0.101 1.00 0.00 C ATOM 211 CD GLU A 17 -5.737 -2.136 0.298 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.629 -2.428 1.122 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.973 -2.982 -0.212 1.00 0.00 O ATOM 0 H GLU A 17 -4.449 1.852 -0.315 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.228 1.511 0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.782 0.398 1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.419 -0.183 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.301 -0.437 -0.873 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.584 -0.540 -0.538 1.00 0.00 H new ATOM 220 N CYS A 18 -5.549 2.582 2.782 1.00 0.00 N ATOM 221 CA CYS A 18 -5.673 3.351 4.014 1.00 0.00 C ATOM 222 C CYS A 18 -5.255 4.802 3.795 1.00 0.00 C ATOM 223 O CYS A 18 -5.898 5.727 4.290 1.00 0.00 O ATOM 224 CB CYS A 18 -4.821 2.725 5.119 1.00 0.00 C ATOM 225 SG CYS A 18 -3.052 2.589 4.707 1.00 0.00 S ATOM 0 H CYS A 18 -4.638 2.143 2.650 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.720 3.335 4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.927 3.320 6.026 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.208 1.731 5.343 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.911 1.880 3.627 1.00 0.00 H new ATOM 230 N GLY A 19 -4.171 4.993 3.048 1.00 0.00 N ATOM 231 CA GLY A 19 -3.685 6.333 2.775 1.00 0.00 C ATOM 232 C GLY A 19 -2.410 6.652 3.530 1.00 0.00 C ATOM 233 O GLY A 19 -2.271 7.734 4.102 1.00 0.00 O ATOM 0 H GLY A 19 -3.621 4.244 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.507 6.441 1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.454 7.057 3.044 1.00 0.00 H new ATOM 237 N LYS A 20 -1.476 5.708 3.536 1.00 0.00 N ATOM 238 CA LYS A 20 -0.205 5.892 4.227 1.00 0.00 C ATOM 239 C LYS A 20 0.886 6.325 3.253 1.00 0.00 C ATOM 240 O LYS A 20 1.112 5.677 2.231 1.00 0.00 O ATOM 241 CB LYS A 20 0.209 4.597 4.929 1.00 0.00 C ATOM 242 CG LYS A 20 1.247 4.801 6.019 1.00 0.00 C ATOM 243 CD LYS A 20 2.536 5.380 5.461 1.00 0.00 C ATOM 244 CE LYS A 20 3.741 4.960 6.290 1.00 0.00 C ATOM 245 NZ LYS A 20 3.967 5.876 7.442 1.00 0.00 N ATOM 0 H LYS A 20 -1.575 4.806 3.070 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.335 6.677 4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.675 4.131 5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.604 3.902 4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.848 5.469 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.456 3.849 6.506 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.669 5.049 4.431 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.469 6.468 5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.593 3.944 6.657 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.629 4.945 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.796 5.556 7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.133 6.841 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.130 5.871 8.059 1.00 0.00 H new ATOM 259 N ALA A 21 1.560 7.424 3.577 1.00 0.00 N ATOM 260 CA ALA A 21 2.630 7.941 2.733 1.00 0.00 C ATOM 261 C ALA A 21 3.968 7.303 3.089 1.00 0.00 C ATOM 262 O ALA A 21 4.368 7.284 4.253 1.00 0.00 O ATOM 263 CB ALA A 21 2.715 9.455 2.857 1.00 0.00 C ATOM 0 H ALA A 21 1.384 7.973 4.418 1.00 0.00 H new ATOM 0 HA ALA A 21 2.399 7.684 1.699 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.518 9.828 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.770 9.899 2.545 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.918 9.724 3.894 1.00 0.00 H new ATOM 269 N PHE A 22 4.656 6.780 2.080 1.00 0.00 N ATOM 270 CA PHE A 22 5.950 6.139 2.287 1.00 0.00 C ATOM 271 C PHE A 22 7.023 6.786 1.417 1.00 0.00 C ATOM 272 O PHE A 22 6.899 6.836 0.193 1.00 0.00 O ATOM 273 CB PHE A 22 5.858 4.644 1.976 1.00 0.00 C ATOM 274 CG PHE A 22 4.715 3.957 2.667 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.441 3.985 2.124 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.915 3.284 3.862 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.387 3.353 2.758 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.866 2.650 4.500 1.00 0.00 C ATOM 279 CZ PHE A 22 2.600 2.686 3.948 1.00 0.00 C ATOM 0 H PHE A 22 4.339 6.787 1.110 1.00 0.00 H new ATOM 0 HA PHE A 22 6.228 6.269 3.333 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.754 4.511 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.791 4.162 2.268 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.269 4.507 1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.902 3.255 4.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.399 3.381 2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.036 2.127 5.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.778 2.193 4.446 1.00 0.00 H new ATOM 289 N SER A 23 8.077 7.282 2.058 1.00 0.00 N ATOM 290 CA SER A 23 9.171 7.930 1.344 1.00 0.00 C ATOM 291 C SER A 23 9.911 6.930 0.460 1.00 0.00 C ATOM 292 O SER A 23 10.687 7.315 -0.414 1.00 0.00 O ATOM 293 CB SER A 23 10.145 8.571 2.334 1.00 0.00 C ATOM 294 OG SER A 23 9.472 9.457 3.211 1.00 0.00 O ATOM 0 H SER A 23 8.196 7.247 3.070 1.00 0.00 H new ATOM 0 HA SER A 23 8.747 8.707 0.708 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.646 7.794 2.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.919 9.112 1.789 1.00 0.00 H new ATOM 0 HG SER A 23 10.116 9.852 3.835 1.00 0.00 H new ATOM 300 N GLN A 24 9.663 5.646 0.695 1.00 0.00 N ATOM 301 CA GLN A 24 10.306 4.590 -0.079 1.00 0.00 C ATOM 302 C GLN A 24 9.282 3.569 -0.562 1.00 0.00 C ATOM 303 O GLN A 24 8.430 3.117 0.205 1.00 0.00 O ATOM 304 CB GLN A 24 11.380 3.896 0.760 1.00 0.00 C ATOM 305 CG GLN A 24 12.759 4.520 0.618 1.00 0.00 C ATOM 306 CD GLN A 24 13.594 4.381 1.876 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.691 3.823 1.849 1.00 0.00 O ATOM 308 NE2 GLN A 24 13.078 4.890 2.989 1.00 0.00 N ATOM 0 H GLN A 24 9.022 5.311 1.414 1.00 0.00 H new ATOM 0 HA GLN A 24 10.775 5.047 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.084 3.923 1.809 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.434 2.846 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 24 13.282 4.050 -0.215 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.652 5.577 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.165 5.344 2.967 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.595 4.827 3.866 1.00 0.00 H new ATOM 317 N THR A 25 9.369 3.207 -1.838 1.00 0.00 N ATOM 318 CA THR A 25 8.450 2.240 -2.424 1.00 0.00 C ATOM 319 C THR A 25 8.467 0.927 -1.650 1.00 0.00 C ATOM 320 O THR A 25 7.433 0.281 -1.481 1.00 0.00 O ATOM 321 CB THR A 25 8.795 1.959 -3.898 1.00 0.00 C ATOM 322 OG1 THR A 25 9.042 3.189 -4.587 1.00 0.00 O ATOM 323 CG2 THR A 25 7.664 1.206 -4.584 1.00 0.00 C ATOM 0 H THR A 25 10.068 3.570 -2.486 1.00 0.00 H new ATOM 0 HA THR A 25 7.453 2.678 -2.369 1.00 0.00 H new ATOM 0 HB THR A 25 9.692 1.341 -3.927 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.262 3.001 -5.523 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.930 1.019 -5.624 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.498 0.256 -4.075 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.753 1.803 -4.544 1.00 0.00 H new ATOM 331 N SER A 26 9.648 0.537 -1.181 1.00 0.00 N ATOM 332 CA SER A 26 9.800 -0.702 -0.427 1.00 0.00 C ATOM 333 C SER A 26 9.005 -0.647 0.874 1.00 0.00 C ATOM 334 O SER A 26 8.389 -1.633 1.281 1.00 0.00 O ATOM 335 CB SER A 26 11.277 -0.961 -0.124 1.00 0.00 C ATOM 336 OG SER A 26 11.449 -2.190 0.561 1.00 0.00 O ATOM 0 H SER A 26 10.514 1.061 -1.310 1.00 0.00 H new ATOM 0 HA SER A 26 9.412 -1.519 -1.036 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.845 -0.977 -1.054 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.676 -0.146 0.479 1.00 0.00 H new ATOM 0 HG SER A 26 12.401 -2.333 0.742 1.00 0.00 H new ATOM 342 N LYS A 27 9.022 0.512 1.522 1.00 0.00 N ATOM 343 CA LYS A 27 8.302 0.699 2.776 1.00 0.00 C ATOM 344 C LYS A 27 6.804 0.490 2.580 1.00 0.00 C ATOM 345 O LYS A 27 6.144 -0.153 3.399 1.00 0.00 O ATOM 346 CB LYS A 27 8.564 2.099 3.335 1.00 0.00 C ATOM 347 CG LYS A 27 9.761 2.169 4.266 1.00 0.00 C ATOM 348 CD LYS A 27 11.015 1.621 3.605 1.00 0.00 C ATOM 349 CE LYS A 27 12.001 1.090 4.634 1.00 0.00 C ATOM 350 NZ LYS A 27 12.954 0.115 4.037 1.00 0.00 N ATOM 0 H LYS A 27 9.527 1.337 1.199 1.00 0.00 H new ATOM 0 HA LYS A 27 8.664 -0.043 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.719 2.789 2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.678 2.439 3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.929 3.203 4.566 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.550 1.604 5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.744 0.823 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.490 2.406 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.556 1.922 5.068 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.455 0.613 5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.609 -0.224 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.426 -0.691 3.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.493 0.577 3.277 1.00 0.00 H new ATOM 364 N LEU A 28 6.273 1.034 1.491 1.00 0.00 N ATOM 365 CA LEU A 28 4.852 0.905 1.187 1.00 0.00 C ATOM 366 C LEU A 28 4.446 -0.562 1.094 1.00 0.00 C ATOM 367 O LEU A 28 3.629 -1.041 1.880 1.00 0.00 O ATOM 368 CB LEU A 28 4.525 1.621 -0.125 1.00 0.00 C ATOM 369 CG LEU A 28 3.272 1.139 -0.858 1.00 0.00 C ATOM 370 CD1 LEU A 28 2.021 1.712 -0.210 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.335 1.521 -2.330 1.00 0.00 C ATOM 0 H LEU A 28 6.805 1.568 0.804 1.00 0.00 H new ATOM 0 HA LEU A 28 4.288 1.368 1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.413 2.685 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.378 1.515 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 28 3.228 0.052 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.140 1.358 -0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.969 1.388 0.830 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.057 2.801 -0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.435 1.170 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.404 2.605 -2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.211 1.062 -2.788 1.00 0.00 H new ATOM 383 N ALA A 29 5.023 -1.271 0.129 1.00 0.00 N ATOM 384 CA ALA A 29 4.724 -2.684 -0.064 1.00 0.00 C ATOM 385 C ALA A 29 4.778 -3.442 1.258 1.00 0.00 C ATOM 386 O ALA A 29 3.805 -4.080 1.659 1.00 0.00 O ATOM 387 CB ALA A 29 5.691 -3.296 -1.066 1.00 0.00 C ATOM 0 H ALA A 29 5.700 -0.889 -0.531 1.00 0.00 H new ATOM 0 HA ALA A 29 3.711 -2.765 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.456 -4.352 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.600 -2.780 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.711 -3.196 -0.695 1.00 0.00 H new ATOM 393 N ARG A 30 5.923 -3.369 1.930 1.00 0.00 N ATOM 394 CA ARG A 30 6.104 -4.050 3.206 1.00 0.00 C ATOM 395 C ARG A 30 4.903 -3.824 4.119 1.00 0.00 C ATOM 396 O ARG A 30 4.637 -4.619 5.021 1.00 0.00 O ATOM 397 CB ARG A 30 7.380 -3.559 3.893 1.00 0.00 C ATOM 398 CG ARG A 30 7.645 -4.226 5.233 1.00 0.00 C ATOM 399 CD ARG A 30 8.900 -3.675 5.891 1.00 0.00 C ATOM 400 NE ARG A 30 8.652 -2.402 6.563 1.00 0.00 N ATOM 401 CZ ARG A 30 9.405 -1.935 7.552 1.00 0.00 C ATOM 402 NH1 ARG A 30 10.448 -2.631 7.982 1.00 0.00 N ATOM 403 NH2 ARG A 30 9.115 -0.768 8.113 1.00 0.00 N ATOM 0 H ARG A 30 6.738 -2.845 1.612 1.00 0.00 H new ATOM 0 HA ARG A 30 6.192 -5.118 3.010 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.229 -3.737 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.312 -2.481 4.040 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.790 -4.073 5.892 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.750 -5.302 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.278 -4.399 6.613 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.676 -3.542 5.137 1.00 0.00 H new ATOM 0 HE ARG A 30 7.857 -1.841 6.256 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.674 -3.528 7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.024 -2.269 8.742 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.313 -0.229 7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.694 -0.410 8.873 1.00 0.00 H new ATOM 417 N HIS A 31 4.180 -2.735 3.878 1.00 0.00 N ATOM 418 CA HIS A 31 3.006 -2.404 4.678 1.00 0.00 C ATOM 419 C HIS A 31 1.739 -2.967 4.043 1.00 0.00 C ATOM 420 O HIS A 31 0.922 -3.594 4.716 1.00 0.00 O ATOM 421 CB HIS A 31 2.881 -0.888 4.837 1.00 0.00 C ATOM 422 CG HIS A 31 1.470 -0.418 5.007 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.914 -0.135 6.237 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.500 -0.180 4.094 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.337 0.255 6.073 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.614 0.237 4.782 1.00 0.00 N ATOM 0 H HIS A 31 4.386 -2.067 3.135 1.00 0.00 H new ATOM 0 HA HIS A 31 3.129 -2.856 5.662 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.467 -0.572 5.700 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.314 -0.402 3.963 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.585 -0.296 3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.018 0.540 6.861 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.509 0.491 4.364 1.00 0.00 H new ATOM 434 N GLN A 32 1.582 -2.738 2.743 1.00 0.00 N ATOM 435 CA GLN A 32 0.413 -3.221 2.018 1.00 0.00 C ATOM 436 C GLN A 32 0.171 -4.700 2.299 1.00 0.00 C ATOM 437 O GLN A 32 -0.925 -5.214 2.075 1.00 0.00 O ATOM 438 CB GLN A 32 0.591 -2.999 0.515 1.00 0.00 C ATOM 439 CG GLN A 32 0.619 -1.532 0.116 1.00 0.00 C ATOM 440 CD GLN A 32 0.765 -1.337 -1.380 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.628 -2.133 -2.000 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.109 -0.479 -1.973 1.00 0.00 N flip ATOM 0 H GLN A 32 2.250 -2.221 2.171 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.454 -2.657 2.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.519 -3.472 0.194 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.221 -3.496 -0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.299 -1.050 0.454 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.445 -1.037 0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.543 0.111 -1.457 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.218 -0.359 -2.980 1.00 0.00 H new ATOM 451 N ARG A 33 1.202 -5.380 2.792 1.00 0.00 N ATOM 452 CA ARG A 33 1.101 -6.801 3.102 1.00 0.00 C ATOM 453 C ARG A 33 0.001 -7.057 4.128 1.00 0.00 C ATOM 454 O ARG A 33 -0.507 -8.173 4.244 1.00 0.00 O ATOM 455 CB ARG A 33 2.438 -7.325 3.631 1.00 0.00 C ATOM 456 CG ARG A 33 3.645 -6.766 2.895 1.00 0.00 C ATOM 457 CD ARG A 33 3.493 -6.907 1.388 1.00 0.00 C ATOM 458 NE ARG A 33 3.809 -8.257 0.930 1.00 0.00 N ATOM 459 CZ ARG A 33 5.048 -8.698 0.741 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.081 -7.900 0.970 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.254 -9.940 0.322 1.00 0.00 N ATOM 0 H ARG A 33 2.116 -4.970 2.985 1.00 0.00 H new ATOM 0 HA ARG A 33 0.848 -7.331 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.522 -7.078 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.448 -8.412 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.774 -5.715 3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.545 -7.287 3.221 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.471 -6.657 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.148 -6.192 0.889 1.00 0.00 H new ATOM 0 HE ARG A 33 3.036 -8.897 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.926 -6.945 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.031 -8.241 0.824 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.461 -10.557 0.145 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.205 -10.278 0.177 1.00 0.00 H new ATOM 475 N ILE A 34 -0.361 -6.016 4.871 1.00 0.00 N ATOM 476 CA ILE A 34 -1.401 -6.128 5.886 1.00 0.00 C ATOM 477 C ILE A 34 -2.780 -5.856 5.294 1.00 0.00 C ATOM 478 O ILE A 34 -3.785 -5.858 6.006 1.00 0.00 O ATOM 479 CB ILE A 34 -1.155 -5.154 7.054 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.909 -3.843 6.820 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.334 -4.893 7.221 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.650 -3.232 5.460 1.00 0.00 C ATOM 0 H ILE A 34 0.050 -5.086 4.789 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.365 -7.150 6.262 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.529 -5.608 7.972 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.978 -4.023 6.931 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.625 -3.127 7.591 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.492 -4.203 8.050 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.847 -5.832 7.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.732 -4.456 6.305 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.216 -2.306 5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.586 -3.020 5.353 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.961 -3.930 4.682 1.00 0.00 H new