USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 -131:sc= -0.211 USER MOD Set 1.2: A 18 CYS SG : rot -106:sc= -0.825 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.405 K(o=-1.8,f=-5.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.15 K(o=-1.8,f=-3.8) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.58 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0.665 K(o=0.67,f=-6.1!) USER MOD Single : A 25 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.36) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -6.86! C(o=-6.9!,f=-6.4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.021 9.349 4.341 1.00 0.00 N ATOM 138 CA TYR A 13 1.810 7.907 4.384 1.00 0.00 C ATOM 139 C TYR A 13 0.432 7.575 4.949 1.00 0.00 C ATOM 140 O TYR A 13 0.300 7.195 6.111 1.00 0.00 O ATOM 141 CB TYR A 13 2.894 7.237 5.229 1.00 0.00 C ATOM 142 CG TYR A 13 4.291 7.730 4.923 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.883 7.478 3.691 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.018 8.446 5.865 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.159 7.925 3.408 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.294 8.899 5.590 1.00 0.00 C ATOM 147 CZ TYR A 13 6.860 8.636 4.360 1.00 0.00 C ATOM 148 OH TYR A 13 8.131 9.084 4.082 1.00 0.00 O ATOM 0 HA TYR A 13 1.866 7.527 3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.680 7.410 6.284 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.854 6.160 5.068 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.336 6.924 2.943 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.578 8.652 6.830 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.606 7.719 2.446 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.845 9.456 6.334 1.00 0.00 H new ATOM 0 HH TYR A 13 8.484 9.568 4.858 1.00 0.00 H new ATOM 158 N GLY A 14 -0.594 7.721 4.115 1.00 0.00 N ATOM 159 CA GLY A 14 -1.948 7.432 4.547 1.00 0.00 C ATOM 160 C GLY A 14 -2.558 6.262 3.801 1.00 0.00 C ATOM 161 O GLY A 14 -3.216 6.445 2.776 1.00 0.00 O ATOM 0 H GLY A 14 -0.511 8.034 3.148 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.947 7.217 5.616 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.569 8.316 4.401 1.00 0.00 H new ATOM 165 N CYS A 15 -2.338 5.056 4.313 1.00 0.00 N ATOM 166 CA CYS A 15 -2.868 3.851 3.688 1.00 0.00 C ATOM 167 C CYS A 15 -4.301 4.070 3.212 1.00 0.00 C ATOM 168 O CYS A 15 -5.033 4.888 3.768 1.00 0.00 O ATOM 169 CB CYS A 15 -2.820 2.678 4.670 1.00 0.00 C ATOM 170 SG CYS A 15 -3.812 1.238 4.158 1.00 0.00 S ATOM 0 H CYS A 15 -1.796 4.887 5.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.247 3.618 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.783 2.365 4.796 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.170 3.019 5.644 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.552 0.845 5.152 1.00 0.00 H new ATOM 175 N ASN A 16 -4.695 3.334 2.178 1.00 0.00 N ATOM 176 CA ASN A 16 -6.040 3.448 1.625 1.00 0.00 C ATOM 177 C ASN A 16 -6.852 2.188 1.907 1.00 0.00 C ATOM 178 O ASN A 16 -8.031 2.262 2.252 1.00 0.00 O ATOM 179 CB ASN A 16 -5.975 3.700 0.118 1.00 0.00 C ATOM 180 CG ASN A 16 -7.219 4.390 -0.407 1.00 0.00 C ATOM 181 OD1 ASN A 16 -8.200 3.738 -0.765 1.00 0.00 O ATOM 182 ND2 ASN A 16 -7.184 5.717 -0.455 1.00 0.00 N ATOM 0 H ASN A 16 -4.102 2.652 1.706 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.534 4.292 2.106 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.101 4.311 -0.108 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.843 2.751 -0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.992 6.236 -0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.349 6.217 -0.148 1.00 0.00 H new ATOM 189 N GLU A 17 -6.212 1.032 1.759 1.00 0.00 N ATOM 190 CA GLU A 17 -6.876 -0.244 1.997 1.00 0.00 C ATOM 191 C GLU A 17 -7.757 -0.175 3.241 1.00 0.00 C ATOM 192 O GLU A 17 -8.891 -0.655 3.240 1.00 0.00 O ATOM 193 CB GLU A 17 -5.842 -1.361 2.152 1.00 0.00 C ATOM 194 CG GLU A 17 -6.342 -2.721 1.696 1.00 0.00 C ATOM 195 CD GLU A 17 -5.672 -3.866 2.431 1.00 0.00 C ATOM 196 OE1 GLU A 17 -6.043 -4.121 3.596 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.777 -4.507 1.842 1.00 0.00 O ATOM 0 H GLU A 17 -5.235 0.953 1.476 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.509 -0.461 1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.951 -1.101 1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.543 -1.425 3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.420 -2.777 1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.166 -2.829 0.626 1.00 0.00 H new ATOM 204 N CYS A 18 -7.227 0.425 4.302 1.00 0.00 N ATOM 205 CA CYS A 18 -7.963 0.557 5.553 1.00 0.00 C ATOM 206 C CYS A 18 -8.133 2.025 5.932 1.00 0.00 C ATOM 207 O CYS A 18 -9.206 2.445 6.365 1.00 0.00 O ATOM 208 CB CYS A 18 -7.239 -0.189 6.676 1.00 0.00 C ATOM 209 SG CYS A 18 -5.859 0.740 7.418 1.00 0.00 S ATOM 0 H CYS A 18 -6.290 0.828 4.320 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.951 0.119 5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.959 -0.435 7.457 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.859 -1.132 6.284 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.730 0.236 7.015 1.00 0.00 H new ATOM 214 N GLY A 19 -7.067 2.802 5.764 1.00 0.00 N ATOM 215 CA GLY A 19 -7.119 4.214 6.092 1.00 0.00 C ATOM 216 C GLY A 19 -6.325 4.550 7.339 1.00 0.00 C ATOM 217 O GLY A 19 -6.892 4.942 8.359 1.00 0.00 O ATOM 0 H GLY A 19 -6.168 2.478 5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.734 4.793 5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.158 4.512 6.235 1.00 0.00 H new ATOM 221 N LYS A 20 -5.008 4.394 7.260 1.00 0.00 N ATOM 222 CA LYS A 20 -4.133 4.682 8.390 1.00 0.00 C ATOM 223 C LYS A 20 -3.003 5.620 7.978 1.00 0.00 C ATOM 224 O LYS A 20 -2.390 5.444 6.927 1.00 0.00 O ATOM 225 CB LYS A 20 -3.552 3.384 8.955 1.00 0.00 C ATOM 226 CG LYS A 20 -3.265 3.445 10.446 1.00 0.00 C ATOM 227 CD LYS A 20 -3.397 2.077 11.095 1.00 0.00 C ATOM 228 CE LYS A 20 -3.647 2.193 12.591 1.00 0.00 C ATOM 229 NZ LYS A 20 -2.448 2.695 13.317 1.00 0.00 N ATOM 0 H LYS A 20 -4.523 4.069 6.424 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.726 5.173 9.161 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.249 2.569 8.761 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.629 3.148 8.425 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.258 3.830 10.608 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.954 4.143 10.922 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.216 1.529 10.629 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.488 1.501 10.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.486 2.866 12.768 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.930 1.218 12.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.659 2.760 14.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.654 2.040 13.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.192 3.636 12.956 1.00 0.00 H new ATOM 243 N ASN A 21 -2.733 6.617 8.815 1.00 0.00 N ATOM 244 CA ASN A 21 -1.676 7.583 8.538 1.00 0.00 C ATOM 245 C ASN A 21 -0.465 7.335 9.431 1.00 0.00 C ATOM 246 O ASN A 21 -0.589 6.785 10.526 1.00 0.00 O ATOM 247 CB ASN A 21 -2.192 9.008 8.743 1.00 0.00 C ATOM 248 CG ASN A 21 -2.762 9.222 10.133 1.00 0.00 C ATOM 249 OD1 ASN A 21 -3.330 8.308 10.730 1.00 0.00 O ATOM 250 ND2 ASN A 21 -2.611 10.434 10.654 1.00 0.00 N ATOM 0 H ASN A 21 -3.232 6.777 9.690 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.370 7.461 7.499 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.379 9.714 8.574 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.961 9.224 8.001 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.973 10.637 11.586 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.133 11.162 10.123 1.00 0.00 H new ATOM 257 N PHE A 22 0.707 7.744 8.957 1.00 0.00 N ATOM 258 CA PHE A 22 1.942 7.566 9.712 1.00 0.00 C ATOM 259 C PHE A 22 2.945 8.668 9.382 1.00 0.00 C ATOM 260 O PHE A 22 2.837 9.333 8.353 1.00 0.00 O ATOM 261 CB PHE A 22 2.555 6.197 9.412 1.00 0.00 C ATOM 262 CG PHE A 22 1.555 5.077 9.419 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.003 4.631 10.609 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.164 4.471 8.236 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.083 3.600 10.619 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.244 3.440 8.239 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.298 3.005 9.432 1.00 0.00 C ATOM 0 H PHE A 22 0.828 8.201 8.053 1.00 0.00 H new ATOM 0 HA PHE A 22 1.701 7.624 10.773 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.042 6.232 8.438 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.330 5.986 10.149 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.295 5.095 11.540 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.584 4.809 7.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.338 3.260 11.554 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.051 2.975 7.310 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.019 2.201 9.437 1.00 0.00 H new ATOM 277 N GLY A 23 3.920 8.856 10.266 1.00 0.00 N ATOM 278 CA GLY A 23 4.928 9.878 10.052 1.00 0.00 C ATOM 279 C GLY A 23 6.241 9.304 9.558 1.00 0.00 C ATOM 280 O GLY A 23 7.298 9.910 9.738 1.00 0.00 O ATOM 0 H GLY A 23 4.030 8.319 11.126 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.557 10.604 9.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.098 10.416 10.984 1.00 0.00 H new ATOM 284 N ARG A 24 6.175 8.132 8.935 1.00 0.00 N ATOM 285 CA ARG A 24 7.369 7.475 8.416 1.00 0.00 C ATOM 286 C ARG A 24 7.011 6.509 7.291 1.00 0.00 C ATOM 287 O ARG A 24 5.973 5.848 7.332 1.00 0.00 O ATOM 288 CB ARG A 24 8.091 6.724 9.537 1.00 0.00 C ATOM 289 CG ARG A 24 7.153 6.011 10.496 1.00 0.00 C ATOM 290 CD ARG A 24 7.920 5.284 11.589 1.00 0.00 C ATOM 291 NE ARG A 24 8.726 6.199 12.393 1.00 0.00 N ATOM 292 CZ ARG A 24 9.756 5.811 13.137 1.00 0.00 C ATOM 293 NH1 ARG A 24 10.104 4.532 13.178 1.00 0.00 N ATOM 294 NH2 ARG A 24 10.441 6.703 13.841 1.00 0.00 N ATOM 0 H ARG A 24 5.308 7.618 8.777 1.00 0.00 H new ATOM 0 HA ARG A 24 8.032 8.242 8.016 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.769 5.994 9.095 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.704 7.429 10.099 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.473 6.734 10.947 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.540 5.298 9.944 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.218 4.756 12.235 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.567 4.531 11.139 1.00 0.00 H new ATOM 0 HE ARG A 24 8.485 7.190 12.383 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.580 3.843 12.637 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.895 4.237 13.750 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.177 7.688 13.811 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.232 6.404 14.412 1.00 0.00 H new ATOM 308 N HIS A 25 7.879 6.432 6.286 1.00 0.00 N ATOM 309 CA HIS A 25 7.655 5.546 5.149 1.00 0.00 C ATOM 310 C HIS A 25 7.809 4.085 5.559 1.00 0.00 C ATOM 311 O HIS A 25 7.493 3.177 4.790 1.00 0.00 O ATOM 312 CB HIS A 25 8.630 5.877 4.019 1.00 0.00 C ATOM 313 CG HIS A 25 8.491 4.980 2.827 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.355 3.938 2.564 1.00 0.00 N ATOM 315 CD2 HIS A 25 7.581 4.973 1.825 1.00 0.00 C ATOM 316 CE1 HIS A 25 8.983 3.330 1.452 1.00 0.00 C ATOM 317 NE2 HIS A 25 7.909 3.939 0.984 1.00 0.00 N ATOM 0 H HIS A 25 8.743 6.972 6.236 1.00 0.00 H new ATOM 0 HA HIS A 25 6.635 5.699 4.796 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.475 6.910 3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 25 9.650 5.809 4.398 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.751 5.654 1.709 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.474 2.480 1.002 1.00 0.00 H new ATOM 0 HE2 HIS A 25 7.405 3.683 0.135 1.00 0.00 H new ATOM 325 N SER A 26 8.298 3.866 6.776 1.00 0.00 N ATOM 326 CA SER A 26 8.499 2.515 7.287 1.00 0.00 C ATOM 327 C SER A 26 7.231 1.992 7.954 1.00 0.00 C ATOM 328 O SER A 26 6.720 0.929 7.597 1.00 0.00 O ATOM 329 CB SER A 26 9.660 2.491 8.283 1.00 0.00 C ATOM 330 OG SER A 26 10.746 3.274 7.819 1.00 0.00 O ATOM 0 H SER A 26 8.562 4.606 7.426 1.00 0.00 H new ATOM 0 HA SER A 26 8.739 1.867 6.444 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.323 2.867 9.249 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.989 1.463 8.439 1.00 0.00 H new ATOM 0 HG SER A 26 11.474 3.244 8.474 1.00 0.00 H new ATOM 336 N HIS A 27 6.727 2.746 8.925 1.00 0.00 N ATOM 337 CA HIS A 27 5.517 2.360 9.644 1.00 0.00 C ATOM 338 C HIS A 27 4.427 1.918 8.673 1.00 0.00 C ATOM 339 O HIS A 27 3.748 0.916 8.900 1.00 0.00 O ATOM 340 CB HIS A 27 5.014 3.523 10.499 1.00 0.00 C ATOM 341 CG HIS A 27 3.869 3.158 11.393 1.00 0.00 C ATOM 342 ND1 HIS A 27 3.253 4.060 12.235 1.00 0.00 N ATOM 343 CD2 HIS A 27 3.227 1.980 11.573 1.00 0.00 C ATOM 344 CE1 HIS A 27 2.284 3.452 12.894 1.00 0.00 C ATOM 345 NE2 HIS A 27 2.247 2.189 12.511 1.00 0.00 N ATOM 0 H HIS A 27 7.137 3.628 9.233 1.00 0.00 H new ATOM 0 HA HIS A 27 5.762 1.520 10.295 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.836 3.896 11.110 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.707 4.339 9.844 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.445 1.049 11.072 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.632 3.910 13.623 1.00 0.00 H new ATOM 0 HE2 HIS A 27 1.596 1.483 12.856 1.00 0.00 H new ATOM 353 N LEU A 28 4.263 2.672 7.591 1.00 0.00 N ATOM 354 CA LEU A 28 3.254 2.358 6.585 1.00 0.00 C ATOM 355 C LEU A 28 3.494 0.977 5.986 1.00 0.00 C ATOM 356 O LEU A 28 2.549 0.256 5.664 1.00 0.00 O ATOM 357 CB LEU A 28 3.262 3.416 5.480 1.00 0.00 C ATOM 358 CG LEU A 28 2.355 3.139 4.280 1.00 0.00 C ATOM 359 CD1 LEU A 28 0.892 3.265 4.677 1.00 0.00 C ATOM 360 CD2 LEU A 28 2.682 4.085 3.135 1.00 0.00 C ATOM 0 H LEU A 28 4.816 3.505 7.388 1.00 0.00 H new ATOM 0 HA LEU A 28 2.278 2.357 7.071 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.971 4.371 5.917 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.284 3.528 5.119 1.00 0.00 H new ATOM 0 HG LEU A 28 2.532 2.118 3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.261 3.065 3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.666 2.546 5.465 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.699 4.274 5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.027 3.873 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.534 5.115 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.720 3.946 2.833 1.00 0.00 H new ATOM 372 N ILE A 29 4.764 0.614 5.840 1.00 0.00 N ATOM 373 CA ILE A 29 5.128 -0.683 5.282 1.00 0.00 C ATOM 374 C ILE A 29 4.678 -1.820 6.194 1.00 0.00 C ATOM 375 O ILE A 29 3.796 -2.601 5.838 1.00 0.00 O ATOM 376 CB ILE A 29 6.647 -0.792 5.056 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.088 0.156 3.938 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.032 -2.226 4.724 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.640 -0.283 2.562 1.00 0.00 C ATOM 0 H ILE A 29 5.558 1.199 6.100 1.00 0.00 H new ATOM 0 HA ILE A 29 4.619 -0.767 4.322 1.00 0.00 H new ATOM 0 HB ILE A 29 7.157 -0.503 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.692 1.151 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.175 0.237 3.949 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.109 -2.287 4.567 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.748 -2.879 5.549 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.515 -2.541 3.818 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.988 0.435 1.820 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.057 -1.265 2.340 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.552 -0.336 2.533 1.00 0.00 H new ATOM 391 N GLU A 30 5.289 -1.904 7.371 1.00 0.00 N ATOM 392 CA GLU A 30 4.950 -2.945 8.334 1.00 0.00 C ATOM 393 C GLU A 30 3.438 -3.056 8.505 1.00 0.00 C ATOM 394 O GLU A 30 2.904 -4.145 8.717 1.00 0.00 O ATOM 395 CB GLU A 30 5.608 -2.655 9.685 1.00 0.00 C ATOM 396 CG GLU A 30 7.106 -2.907 9.699 1.00 0.00 C ATOM 397 CD GLU A 30 7.629 -3.233 11.085 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.687 -2.314 11.929 1.00 0.00 O ATOM 399 OE2 GLU A 30 7.981 -4.407 11.325 1.00 0.00 O ATOM 0 H GLU A 30 6.021 -1.264 7.681 1.00 0.00 H new ATOM 0 HA GLU A 30 5.325 -3.894 7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.420 -1.616 9.955 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.137 -3.273 10.449 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.339 -3.730 9.024 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.623 -2.026 9.317 1.00 0.00 H new ATOM 406 N HIS A 31 2.753 -1.921 8.413 1.00 0.00 N ATOM 407 CA HIS A 31 1.302 -1.889 8.558 1.00 0.00 C ATOM 408 C HIS A 31 0.622 -2.526 7.350 1.00 0.00 C ATOM 409 O HIS A 31 -0.461 -3.101 7.466 1.00 0.00 O ATOM 410 CB HIS A 31 0.816 -0.450 8.731 1.00 0.00 C ATOM 411 CG HIS A 31 -0.631 -0.262 8.396 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.654 -0.647 9.237 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.225 0.277 7.306 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.815 -0.356 8.677 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.582 0.206 7.505 1.00 0.00 N ATOM 0 H HIS A 31 3.179 -1.011 8.239 1.00 0.00 H new ATOM 0 HA HIS A 31 1.038 -2.462 9.447 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.985 -0.140 9.762 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.415 0.205 8.099 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.533 -1.088 10.149 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.725 0.687 6.441 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.788 -0.545 9.105 1.00 0.00 H new ATOM 423 N LEU A 32 1.263 -2.419 6.191 1.00 0.00 N ATOM 424 CA LEU A 32 0.720 -2.985 4.961 1.00 0.00 C ATOM 425 C LEU A 32 0.939 -4.493 4.911 1.00 0.00 C ATOM 426 O LEU A 32 0.277 -5.203 4.154 1.00 0.00 O ATOM 427 CB LEU A 32 1.367 -2.323 3.743 1.00 0.00 C ATOM 428 CG LEU A 32 0.777 -0.979 3.316 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.751 -0.228 2.423 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.553 -1.183 2.605 1.00 0.00 C ATOM 0 H LEU A 32 2.159 -1.946 6.077 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.353 -2.793 4.945 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.427 -2.181 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.297 -3.011 2.901 1.00 0.00 H new ATOM 0 HG LEU A 32 0.601 -0.381 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.314 0.726 2.129 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.679 -0.050 2.966 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.960 -0.821 1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.959 -0.216 2.308 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.401 -1.800 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.253 -1.679 3.278 1.00 0.00 H new ATOM 442 N LYS A 33 1.870 -4.977 5.726 1.00 0.00 N ATOM 443 CA LYS A 33 2.175 -6.402 5.779 1.00 0.00 C ATOM 444 C LYS A 33 1.020 -7.184 6.397 1.00 0.00 C ATOM 445 O LYS A 33 0.706 -8.292 5.963 1.00 0.00 O ATOM 446 CB LYS A 33 3.455 -6.641 6.583 1.00 0.00 C ATOM 447 CG LYS A 33 4.570 -5.662 6.258 1.00 0.00 C ATOM 448 CD LYS A 33 4.969 -5.739 4.794 1.00 0.00 C ATOM 449 CE LYS A 33 6.080 -6.754 4.571 1.00 0.00 C ATOM 450 NZ LYS A 33 7.425 -6.169 4.827 1.00 0.00 N ATOM 0 H LYS A 33 2.427 -4.403 6.359 1.00 0.00 H new ATOM 0 HA LYS A 33 2.323 -6.754 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.224 -6.575 7.646 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.808 -7.655 6.396 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.246 -4.649 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.437 -5.875 6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.101 -6.010 4.193 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.298 -4.757 4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.926 -7.611 5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.034 -7.124 3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.155 -6.892 4.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.583 -5.367 4.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.478 -5.839 5.812 1.00 0.00 H new ATOM 464 N ARG A 34 0.391 -6.598 7.411 1.00 0.00 N ATOM 465 CA ARG A 34 -0.729 -7.240 8.088 1.00 0.00 C ATOM 466 C ARG A 34 -1.887 -7.473 7.121 1.00 0.00 C ATOM 467 O ARG A 34 -2.461 -8.562 7.075 1.00 0.00 O ATOM 468 CB ARG A 34 -1.199 -6.384 9.266 1.00 0.00 C ATOM 469 CG ARG A 34 -2.299 -5.400 8.903 1.00 0.00 C ATOM 470 CD ARG A 34 -2.797 -4.646 10.126 1.00 0.00 C ATOM 471 NE ARG A 34 -3.906 -5.334 10.780 1.00 0.00 N ATOM 472 CZ ARG A 34 -4.424 -4.954 11.943 1.00 0.00 C ATOM 473 NH1 ARG A 34 -3.936 -3.896 12.575 1.00 0.00 N ATOM 474 NH2 ARG A 34 -5.433 -5.632 12.475 1.00 0.00 N ATOM 0 H ARG A 34 0.638 -5.680 7.781 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.390 -8.206 8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.557 -7.039 10.060 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.348 -5.833 9.666 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.925 -4.691 8.164 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.129 -5.934 8.441 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.978 -4.524 10.835 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.115 -3.646 9.831 1.00 0.00 H new ATOM 0 HE ARG A 34 -4.305 -6.151 10.319 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.161 -3.372 12.169 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.335 -3.606 13.468 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -5.812 -6.446 11.991 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -5.830 -5.339 13.368 1.00 0.00 H new ATOM 488 N HIS A 35 -2.225 -6.444 6.351 1.00 0.00 N ATOM 489 CA HIS A 35 -3.314 -6.537 5.385 1.00 0.00 C ATOM 490 C HIS A 35 -3.198 -7.813 4.557 1.00 0.00 C ATOM 491 O HIS A 35 -4.201 -8.453 4.240 1.00 0.00 O ATOM 492 CB HIS A 35 -3.313 -5.316 4.465 1.00 0.00 C ATOM 493 CG HIS A 35 -3.614 -4.031 5.174 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.264 -3.977 6.389 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.347 -2.749 4.834 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.386 -2.716 6.764 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.837 -1.951 5.838 1.00 0.00 N ATOM 0 H HIS A 35 -1.761 -5.536 6.377 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.254 -6.567 5.936 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.339 -5.236 3.983 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.049 -5.466 3.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.842 -2.415 3.939 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.855 -2.370 7.673 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.785 -0.933 5.864 1.00 0.00 H new