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 164:sc= -0.308 USER MOD Set 1.2: A 18 CYS SG : rot -129:sc= -0.438 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.16 X(o=-3.5,f=-3.7) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.58 K(o=-3.5,f=-2.8) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= -0.353 (180deg=-1.52!) USER MOD Single : A 16 ASN : amide:sc= 0.0807 X(o=0.081,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00745 USER MOD Single : A 24 GLN : amide:sc= -0.0411 X(o=-0.041,f=-0.28) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00217 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 ----------------------------------------------------------------- ATOM 159 N LYS A 14 1.335 6.467 -2.051 1.00 0.00 N ATOM 160 CA LYS A 14 0.500 6.321 -0.865 1.00 0.00 C ATOM 161 C LYS A 14 -0.477 5.160 -1.026 1.00 0.00 C ATOM 162 O LYS A 14 -0.995 4.918 -2.117 1.00 0.00 O ATOM 163 CB LYS A 14 -0.271 7.616 -0.596 1.00 0.00 C ATOM 164 CG LYS A 14 -1.559 7.733 -1.392 1.00 0.00 C ATOM 165 CD LYS A 14 -2.737 7.141 -0.637 1.00 0.00 C ATOM 166 CE LYS A 14 -3.422 8.184 0.234 1.00 0.00 C ATOM 167 NZ LYS A 14 -3.727 9.427 -0.526 1.00 0.00 N ATOM 0 HA LYS A 14 1.151 6.110 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.504 7.676 0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.370 8.466 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.757 8.782 -1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.445 7.222 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.455 6.729 -1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.394 6.315 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.346 7.770 0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.782 8.425 1.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.536 9.912 -0.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.898 10.055 -0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.960 9.184 -1.510 1.00 0.00 H new ATOM 181 N CYS A 15 -0.725 4.446 0.067 1.00 0.00 N ATOM 182 CA CYS A 15 -1.640 3.311 0.047 1.00 0.00 C ATOM 183 C CYS A 15 -3.054 3.758 -0.314 1.00 0.00 C ATOM 184 O CYS A 15 -3.655 4.574 0.383 1.00 0.00 O ATOM 185 CB CYS A 15 -1.647 2.612 1.408 1.00 0.00 C ATOM 186 SG CYS A 15 -2.081 0.844 1.333 1.00 0.00 S ATOM 0 H CYS A 15 -0.305 4.633 0.978 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.294 2.610 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.661 2.714 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.354 3.121 2.063 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.735 0.265 2.444 1.00 0.00 H new ATOM 191 N ASN A 16 -3.578 3.218 -1.410 1.00 0.00 N ATOM 192 CA ASN A 16 -4.920 3.561 -1.864 1.00 0.00 C ATOM 193 C ASN A 16 -5.978 2.892 -0.992 1.00 0.00 C ATOM 194 O ASN A 16 -7.162 3.213 -1.080 1.00 0.00 O ATOM 195 CB ASN A 16 -5.109 3.143 -3.324 1.00 0.00 C ATOM 196 CG ASN A 16 -6.101 4.027 -4.055 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.716 4.906 -4.826 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.387 3.797 -3.815 1.00 0.00 N ATOM 0 H ASN A 16 -3.093 2.541 -2.000 1.00 0.00 H new ATOM 0 HA ASN A 16 -5.038 4.642 -1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.148 3.179 -3.837 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.452 2.109 -3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.101 4.360 -4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.661 3.057 -3.168 1.00 0.00 H new ATOM 205 N GLU A 17 -5.540 1.961 -0.149 1.00 0.00 N ATOM 206 CA GLU A 17 -6.449 1.248 0.740 1.00 0.00 C ATOM 207 C GLU A 17 -6.728 2.061 2.001 1.00 0.00 C ATOM 208 O GLU A 17 -7.858 2.487 2.242 1.00 0.00 O ATOM 209 CB GLU A 17 -5.865 -0.115 1.117 1.00 0.00 C ATOM 210 CG GLU A 17 -5.924 -1.135 -0.008 1.00 0.00 C ATOM 211 CD GLU A 17 -6.051 -2.558 0.501 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.208 -2.737 1.727 1.00 0.00 O ATOM 213 OE2 GLU A 17 -5.994 -3.492 -0.325 1.00 0.00 O ATOM 0 H GLU A 17 -4.562 1.684 -0.064 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.390 1.098 0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.827 0.016 1.423 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.405 -0.506 1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.771 -0.908 -0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.025 -1.050 -0.618 1.00 0.00 H new ATOM 220 N CYS A 18 -5.689 2.272 2.802 1.00 0.00 N ATOM 221 CA CYS A 18 -5.820 3.032 4.039 1.00 0.00 C ATOM 222 C CYS A 18 -5.507 4.508 3.807 1.00 0.00 C ATOM 223 O CYS A 18 -6.262 5.386 4.221 1.00 0.00 O ATOM 224 CB CYS A 18 -4.888 2.465 5.112 1.00 0.00 C ATOM 225 SG CYS A 18 -3.131 2.440 4.632 1.00 0.00 S ATOM 0 H CYS A 18 -4.747 1.927 2.616 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.852 2.946 4.381 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.997 3.056 6.022 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.203 1.449 5.352 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.640 1.255 4.844 1.00 0.00 H new ATOM 230 N GLY A 19 -4.388 4.772 3.139 1.00 0.00 N ATOM 231 CA GLY A 19 -3.995 6.141 2.862 1.00 0.00 C ATOM 232 C GLY A 19 -2.735 6.544 3.604 1.00 0.00 C ATOM 233 O GLY A 19 -2.658 7.637 4.163 1.00 0.00 O ATOM 0 H GLY A 19 -3.747 4.062 2.785 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.836 6.260 1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.807 6.812 3.140 1.00 0.00 H new ATOM 237 N LYS A 20 -1.746 5.657 3.610 1.00 0.00 N ATOM 238 CA LYS A 20 -0.483 5.925 4.288 1.00 0.00 C ATOM 239 C LYS A 20 0.562 6.447 3.307 1.00 0.00 C ATOM 240 O LYS A 20 0.865 5.800 2.305 1.00 0.00 O ATOM 241 CB LYS A 20 0.032 4.655 4.970 1.00 0.00 C ATOM 242 CG LYS A 20 0.976 4.927 6.128 1.00 0.00 C ATOM 243 CD LYS A 20 2.282 5.540 5.652 1.00 0.00 C ATOM 244 CE LYS A 20 3.423 5.236 6.610 1.00 0.00 C ATOM 245 NZ LYS A 20 3.501 6.233 7.714 1.00 0.00 N ATOM 0 H LYS A 20 -1.794 4.746 3.153 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.660 6.690 5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.818 4.077 5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.544 4.038 4.232 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.496 5.599 6.840 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.182 3.996 6.657 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.525 5.156 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.165 6.619 5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.289 4.239 7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.365 5.227 6.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.291 5.991 8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.654 7.181 7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.612 6.224 8.253 1.00 0.00 H new ATOM 259 N ALA A 21 1.110 7.621 3.603 1.00 0.00 N ATOM 260 CA ALA A 21 2.123 8.228 2.749 1.00 0.00 C ATOM 261 C ALA A 21 3.514 7.704 3.090 1.00 0.00 C ATOM 262 O ALA A 21 4.015 7.917 4.194 1.00 0.00 O ATOM 263 CB ALA A 21 2.082 9.744 2.877 1.00 0.00 C ATOM 0 H ALA A 21 0.869 8.171 4.428 1.00 0.00 H new ATOM 0 HA ALA A 21 1.903 7.955 1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.844 10.184 2.234 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.099 10.108 2.577 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.273 10.027 3.912 1.00 0.00 H new ATOM 269 N PHE A 22 4.133 7.018 2.135 1.00 0.00 N ATOM 270 CA PHE A 22 5.466 6.462 2.335 1.00 0.00 C ATOM 271 C PHE A 22 6.515 7.283 1.591 1.00 0.00 C ATOM 272 O PHE A 22 6.183 8.199 0.838 1.00 0.00 O ATOM 273 CB PHE A 22 5.511 5.007 1.861 1.00 0.00 C ATOM 274 CG PHE A 22 4.413 4.157 2.432 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.113 4.276 1.966 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.679 3.239 3.435 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.100 3.495 2.488 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.670 2.454 3.961 1.00 0.00 C ATOM 279 CZ PHE A 22 2.379 2.583 3.488 1.00 0.00 C ATOM 0 H PHE A 22 3.733 6.834 1.215 1.00 0.00 H new ATOM 0 HA PHE A 22 5.691 6.497 3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.448 4.985 0.773 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.474 4.574 2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.889 4.988 1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.686 3.135 3.810 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.092 3.597 2.115 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.891 1.741 4.741 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.589 1.972 3.899 1.00 0.00 H new ATOM 289 N SER A 23 7.783 6.949 1.808 1.00 0.00 N ATOM 290 CA SER A 23 8.882 7.658 1.163 1.00 0.00 C ATOM 291 C SER A 23 9.477 6.823 0.033 1.00 0.00 C ATOM 292 O SER A 23 9.816 7.348 -1.028 1.00 0.00 O ATOM 293 CB SER A 23 9.967 8.000 2.186 1.00 0.00 C ATOM 294 OG SER A 23 10.571 6.826 2.700 1.00 0.00 O ATOM 0 H SER A 23 8.075 6.192 2.426 1.00 0.00 H new ATOM 0 HA SER A 23 8.488 8.582 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.726 8.629 1.720 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.533 8.577 3.003 1.00 0.00 H new ATOM 0 HG SER A 23 11.262 7.071 3.350 1.00 0.00 H new ATOM 300 N GLN A 24 9.602 5.521 0.269 1.00 0.00 N ATOM 301 CA GLN A 24 10.157 4.614 -0.728 1.00 0.00 C ATOM 302 C GLN A 24 9.165 3.506 -1.068 1.00 0.00 C ATOM 303 O GLN A 24 8.483 2.976 -0.190 1.00 0.00 O ATOM 304 CB GLN A 24 11.466 4.005 -0.222 1.00 0.00 C ATOM 305 CG GLN A 24 12.472 5.038 0.258 1.00 0.00 C ATOM 306 CD GLN A 24 13.907 4.582 0.080 1.00 0.00 C ATOM 307 OE1 GLN A 24 14.293 4.112 -0.990 1.00 0.00 O ATOM 308 NE2 GLN A 24 14.706 4.720 1.131 1.00 0.00 N ATOM 0 H GLN A 24 9.326 5.071 1.142 1.00 0.00 H new ATOM 0 HA GLN A 24 10.357 5.188 -1.633 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.245 3.318 0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.916 3.416 -1.021 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.320 5.969 -0.289 1.00 0.00 H new ATOM 0 HG3 GLN A 24 12.291 5.254 1.311 1.00 0.00 H new ATOM 0 HE21 GLN A 24 14.344 5.115 1.999 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.682 4.431 1.071 1.00 0.00 H new ATOM 317 N THR A 25 9.089 3.159 -2.349 1.00 0.00 N ATOM 318 CA THR A 25 8.179 2.116 -2.806 1.00 0.00 C ATOM 319 C THR A 25 8.185 0.926 -1.853 1.00 0.00 C ATOM 320 O THR A 25 7.138 0.349 -1.559 1.00 0.00 O ATOM 321 CB THR A 25 8.548 1.629 -4.220 1.00 0.00 C ATOM 322 OG1 THR A 25 8.761 2.750 -5.085 1.00 0.00 O ATOM 323 CG2 THR A 25 7.451 0.743 -4.790 1.00 0.00 C ATOM 0 H THR A 25 9.647 3.585 -3.089 1.00 0.00 H new ATOM 0 HA THR A 25 7.181 2.554 -2.830 1.00 0.00 H new ATOM 0 HB THR A 25 9.466 1.045 -4.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.997 2.431 -5.981 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.734 0.411 -5.789 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.312 -0.125 -4.145 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.520 1.307 -4.845 1.00 0.00 H new ATOM 331 N SER A 26 9.370 0.564 -1.373 1.00 0.00 N ATOM 332 CA SER A 26 9.512 -0.560 -0.455 1.00 0.00 C ATOM 333 C SER A 26 8.673 -0.345 0.801 1.00 0.00 C ATOM 334 O SER A 26 7.903 -1.217 1.205 1.00 0.00 O ATOM 335 CB SER A 26 10.981 -0.753 -0.074 1.00 0.00 C ATOM 336 OG SER A 26 11.140 -1.851 0.807 1.00 0.00 O ATOM 0 H SER A 26 10.246 1.033 -1.604 1.00 0.00 H new ATOM 0 HA SER A 26 9.155 -1.457 -0.961 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.575 -0.916 -0.974 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.360 0.154 0.398 1.00 0.00 H new ATOM 0 HG SER A 26 12.088 -1.954 1.034 1.00 0.00 H new ATOM 342 N LYS A 27 8.827 0.823 1.415 1.00 0.00 N ATOM 343 CA LYS A 27 8.084 1.156 2.624 1.00 0.00 C ATOM 344 C LYS A 27 6.597 0.867 2.446 1.00 0.00 C ATOM 345 O LYS A 27 5.956 0.295 3.329 1.00 0.00 O ATOM 346 CB LYS A 27 8.288 2.630 2.983 1.00 0.00 C ATOM 347 CG LYS A 27 9.732 2.985 3.295 1.00 0.00 C ATOM 348 CD LYS A 27 10.090 2.653 4.734 1.00 0.00 C ATOM 349 CE LYS A 27 11.156 3.593 5.274 1.00 0.00 C ATOM 350 NZ LYS A 27 12.484 3.345 4.647 1.00 0.00 N ATOM 0 H LYS A 27 9.460 1.555 1.095 1.00 0.00 H new ATOM 0 HA LYS A 27 8.463 0.534 3.436 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.941 3.248 2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.668 2.875 3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.395 2.443 2.620 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.893 4.048 3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.197 2.718 5.356 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.446 1.625 4.793 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.856 4.625 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.236 3.470 6.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.183 4.006 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.783 2.368 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.415 3.488 3.619 1.00 0.00 H new ATOM 364 N LEU A 28 6.055 1.264 1.300 1.00 0.00 N ATOM 365 CA LEU A 28 4.643 1.045 1.006 1.00 0.00 C ATOM 366 C LEU A 28 4.311 -0.443 1.003 1.00 0.00 C ATOM 367 O LEU A 28 3.491 -0.908 1.794 1.00 0.00 O ATOM 368 CB LEU A 28 4.282 1.663 -0.346 1.00 0.00 C ATOM 369 CG LEU A 28 3.018 1.121 -1.015 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.776 1.722 -0.375 1.00 0.00 C ATOM 371 CD2 LEU A 28 3.042 1.408 -2.510 1.00 0.00 C ATOM 0 H LEU A 28 6.571 1.739 0.560 1.00 0.00 H new ATOM 0 HA LEU A 28 4.056 1.527 1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.166 2.738 -0.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.121 1.515 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 28 2.988 0.041 -0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.886 1.325 -0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.753 1.466 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.798 2.806 -0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.135 1.016 -2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.095 2.484 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.913 0.930 -2.958 1.00 0.00 H new ATOM 383 N ALA A 29 4.956 -1.186 0.110 1.00 0.00 N ATOM 384 CA ALA A 29 4.733 -2.623 0.007 1.00 0.00 C ATOM 385 C ALA A 29 4.807 -3.290 1.376 1.00 0.00 C ATOM 386 O ALA A 29 3.814 -3.820 1.873 1.00 0.00 O ATOM 387 CB ALA A 29 5.745 -3.248 -0.942 1.00 0.00 C ATOM 0 H ALA A 29 5.638 -0.816 -0.553 1.00 0.00 H new ATOM 0 HA ALA A 29 3.731 -2.782 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.566 -4.321 -1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.642 -2.800 -1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.753 -3.071 -0.567 1.00 0.00 H new ATOM 393 N ARG A 30 5.990 -3.259 1.980 1.00 0.00 N ATOM 394 CA ARG A 30 6.194 -3.863 3.292 1.00 0.00 C ATOM 395 C ARG A 30 4.968 -3.663 4.178 1.00 0.00 C ATOM 396 O ARG A 30 4.689 -4.474 5.062 1.00 0.00 O ATOM 397 CB ARG A 30 7.429 -3.262 3.967 1.00 0.00 C ATOM 398 CG ARG A 30 8.714 -4.017 3.668 1.00 0.00 C ATOM 399 CD ARG A 30 9.701 -3.913 4.820 1.00 0.00 C ATOM 400 NE ARG A 30 10.486 -2.684 4.760 1.00 0.00 N ATOM 401 CZ ARG A 30 11.549 -2.528 3.979 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.951 -3.520 3.195 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.212 -1.379 3.979 1.00 0.00 N ATOM 0 H ARG A 30 6.822 -2.822 1.582 1.00 0.00 H new ATOM 0 HA ARG A 30 6.350 -4.933 3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 30 7.542 -2.227 3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.271 -3.244 5.045 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.485 -5.065 3.477 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.169 -3.619 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.160 -3.951 5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.371 -4.772 4.801 1.00 0.00 H new ATOM 0 HE ARG A 30 10.203 -1.902 5.350 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.443 -4.405 3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.768 -3.398 2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.906 -0.613 4.579 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.028 -1.261 3.379 1.00 0.00 H new ATOM 417 N HIS A 31 4.240 -2.577 3.937 1.00 0.00 N ATOM 418 CA HIS A 31 3.044 -2.271 4.713 1.00 0.00 C ATOM 419 C HIS A 31 1.814 -2.932 4.100 1.00 0.00 C ATOM 420 O HIS A 31 1.051 -3.606 4.791 1.00 0.00 O ATOM 421 CB HIS A 31 2.837 -0.758 4.795 1.00 0.00 C ATOM 422 CG HIS A 31 1.403 -0.358 4.956 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.850 -0.013 6.171 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.407 -0.246 4.046 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.425 0.292 6.001 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.718 0.158 4.720 1.00 0.00 N ATOM 0 H HIS A 31 4.458 -1.895 3.211 1.00 0.00 H new ATOM 0 HA HIS A 31 3.183 -2.666 5.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.411 -0.366 5.634 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.236 -0.295 3.892 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.347 0.004 7.062 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.484 -0.439 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.110 0.599 6.777 1.00 0.00 H new ATOM 434 N GLN A 32 1.628 -2.734 2.799 1.00 0.00 N ATOM 435 CA GLN A 32 0.489 -3.310 2.093 1.00 0.00 C ATOM 436 C GLN A 32 0.345 -4.794 2.414 1.00 0.00 C ATOM 437 O GLN A 32 -0.719 -5.381 2.217 1.00 0.00 O ATOM 438 CB GLN A 32 0.645 -3.115 0.584 1.00 0.00 C ATOM 439 CG GLN A 32 0.599 -1.658 0.152 1.00 0.00 C ATOM 440 CD GLN A 32 0.731 -1.491 -1.349 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.038 -0.676 -1.958 1.00 0.00 O ATOM 442 NE2 GLN A 32 1.626 -2.264 -1.955 1.00 0.00 N ATOM 0 H GLN A 32 2.251 -2.179 2.212 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.412 -2.795 2.427 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.592 -3.550 0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.146 -3.663 0.071 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.340 -1.214 0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.401 -1.111 0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.179 -2.926 -1.411 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.760 -2.195 -2.964 1.00 0.00 H new ATOM 451 N ARG A 33 1.423 -5.395 2.908 1.00 0.00 N ATOM 452 CA ARG A 33 1.416 -6.812 3.253 1.00 0.00 C ATOM 453 C ARG A 33 0.334 -7.115 4.285 1.00 0.00 C ATOM 454 O ARG A 33 -0.106 -8.257 4.421 1.00 0.00 O ATOM 455 CB ARG A 33 2.784 -7.233 3.795 1.00 0.00 C ATOM 456 CG ARG A 33 3.953 -6.632 3.030 1.00 0.00 C ATOM 457 CD ARG A 33 3.810 -6.851 1.532 1.00 0.00 C ATOM 458 NE ARG A 33 4.289 -8.168 1.123 1.00 0.00 N ATOM 459 CZ ARG A 33 5.571 -8.454 0.922 1.00 0.00 C ATOM 460 NH1 ARG A 33 6.496 -7.520 1.091 1.00 0.00 N ATOM 461 NH2 ARG A 33 5.929 -9.677 0.550 1.00 0.00 N ATOM 0 H ARG A 33 2.311 -4.923 3.078 1.00 0.00 H new ATOM 0 HA ARG A 33 1.200 -7.380 2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.857 -6.940 4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.860 -8.320 3.763 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.015 -5.564 3.238 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.885 -7.079 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.763 -6.742 1.248 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.367 -6.081 0.998 1.00 0.00 H new ATOM 0 HE ARG A 33 3.602 -8.909 0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.225 -6.579 1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.479 -7.742 0.936 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.220 -10.398 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.913 -9.896 0.396 1.00 0.00 H new ATOM 475 N ILE A 34 -0.090 -6.085 5.010 1.00 0.00 N ATOM 476 CA ILE A 34 -1.120 -6.241 6.029 1.00 0.00 C ATOM 477 C ILE A 34 -2.514 -6.115 5.424 1.00 0.00 C ATOM 478 O ILE A 34 -3.516 -6.398 6.083 1.00 0.00 O ATOM 479 CB ILE A 34 -0.964 -5.199 7.152 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.817 -3.964 6.854 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.498 -4.812 7.316 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.470 -3.292 5.544 1.00 0.00 C ATOM 0 H ILE A 34 0.264 -5.134 4.910 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.998 -7.238 6.451 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.310 -5.640 8.087 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.868 -4.253 6.837 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.697 -3.245 7.665 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.592 -4.075 8.113 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.082 -5.697 7.569 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.869 -4.387 6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.114 -2.425 5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.428 -2.971 5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.617 -3.995 4.724 1.00 0.00 H new