USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 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 140:sc= 0.464 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.851 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.38! C(o=-7.3!,f=-9.2!) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -0.555 F(o=-8.2,f=-7.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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= -0.535 X(o=-0.54,f=-0.22) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0365 USER MOD Single : A 27 HIS : no HD1:sc= -3.3 K(o=-3.3,f=-7.8!) USER MOD Single : A 33 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0446) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.576 9.560 4.449 1.00 0.00 N ATOM 138 CA TYR A 13 2.285 8.131 4.428 1.00 0.00 C ATOM 139 C TYR A 13 0.877 7.855 4.948 1.00 0.00 C ATOM 140 O TYR A 13 0.643 7.829 6.155 1.00 0.00 O ATOM 141 CB TYR A 13 3.310 7.367 5.267 1.00 0.00 C ATOM 142 CG TYR A 13 4.731 7.841 5.065 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.454 7.471 3.937 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.353 8.657 6.002 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.753 7.900 3.748 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.651 9.092 5.821 1.00 0.00 C ATOM 147 CZ TYR A 13 7.347 8.711 4.693 1.00 0.00 C ATOM 148 OH TYR A 13 8.641 9.141 4.510 1.00 0.00 O ATOM 0 HA TYR A 13 2.345 7.789 3.395 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.050 7.464 6.321 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.251 6.307 5.021 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.992 6.837 3.195 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.812 8.956 6.887 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.301 7.602 2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.119 9.727 6.559 1.00 0.00 H new ATOM 0 HH TYR A 13 8.908 9.705 5.266 1.00 0.00 H new ATOM 158 N GLY A 14 -0.058 7.648 4.025 1.00 0.00 N ATOM 159 CA GLY A 14 -1.431 7.376 4.408 1.00 0.00 C ATOM 160 C GLY A 14 -2.017 6.194 3.661 1.00 0.00 C ATOM 161 O GLY A 14 -1.955 6.133 2.433 1.00 0.00 O ATOM 0 H GLY A 14 0.111 7.664 3.019 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.475 7.183 5.480 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.040 8.260 4.219 1.00 0.00 H new ATOM 165 N CYS A 15 -2.588 5.251 4.404 1.00 0.00 N ATOM 166 CA CYS A 15 -3.187 4.064 3.806 1.00 0.00 C ATOM 167 C CYS A 15 -4.687 4.256 3.600 1.00 0.00 C ATOM 168 O CYS A 15 -5.427 4.504 4.551 1.00 0.00 O ATOM 169 CB CYS A 15 -2.934 2.840 4.688 1.00 0.00 C ATOM 170 SG CYS A 15 -3.595 1.284 4.009 1.00 0.00 S ATOM 0 H CYS A 15 -2.648 5.286 5.422 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.723 3.904 2.833 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.860 2.731 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.378 3.014 5.668 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.747 0.322 4.223 1.00 0.00 H new ATOM 175 N ASN A 16 -5.127 4.138 2.352 1.00 0.00 N ATOM 176 CA ASN A 16 -6.538 4.299 2.021 1.00 0.00 C ATOM 177 C ASN A 16 -7.297 2.991 2.224 1.00 0.00 C ATOM 178 O ASN A 16 -8.429 2.988 2.707 1.00 0.00 O ATOM 179 CB ASN A 16 -6.694 4.772 0.574 1.00 0.00 C ATOM 180 CG ASN A 16 -6.020 6.108 0.327 1.00 0.00 C ATOM 181 OD1 ASN A 16 -4.881 6.165 -0.136 1.00 0.00 O ATOM 182 ND2 ASN A 16 -6.724 7.191 0.636 1.00 0.00 N ATOM 0 H ASN A 16 -4.527 3.932 1.553 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.958 5.051 2.689 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.271 4.025 -0.097 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.754 4.853 0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.324 8.118 0.492 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.665 7.096 1.018 1.00 0.00 H new ATOM 189 N GLU A 17 -6.665 1.882 1.853 1.00 0.00 N ATOM 190 CA GLU A 17 -7.281 0.568 1.995 1.00 0.00 C ATOM 191 C GLU A 17 -8.111 0.492 3.273 1.00 0.00 C ATOM 192 O GLU A 17 -9.311 0.219 3.231 1.00 0.00 O ATOM 193 CB GLU A 17 -6.209 -0.524 2.004 1.00 0.00 C ATOM 194 CG GLU A 17 -6.698 -1.861 1.474 1.00 0.00 C ATOM 195 CD GLU A 17 -5.863 -3.026 1.970 1.00 0.00 C ATOM 196 OE1 GLU A 17 -4.658 -3.073 1.646 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.416 -3.890 2.683 1.00 0.00 O ATOM 0 H GLU A 17 -5.727 1.867 1.452 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.942 0.411 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.361 -0.193 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.847 -0.657 3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.736 -2.009 1.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.680 -1.844 0.384 1.00 0.00 H new ATOM 204 N CYS A 18 -7.464 0.735 4.407 1.00 0.00 N ATOM 205 CA CYS A 18 -8.140 0.694 5.698 1.00 0.00 C ATOM 206 C CYS A 18 -8.354 2.102 6.246 1.00 0.00 C ATOM 207 O CYS A 18 -9.444 2.442 6.705 1.00 0.00 O ATOM 208 CB CYS A 18 -7.329 -0.136 6.696 1.00 0.00 C ATOM 209 SG CYS A 18 -5.711 0.584 7.119 1.00 0.00 S ATOM 0 H CYS A 18 -6.471 0.963 4.458 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.115 0.227 5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.911 -0.257 7.610 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.174 -1.133 6.283 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.026 0.781 6.032 1.00 0.00 H new ATOM 214 N GLY A 19 -7.305 2.917 6.194 1.00 0.00 N ATOM 215 CA GLY A 19 -7.398 4.278 6.688 1.00 0.00 C ATOM 216 C GLY A 19 -6.475 4.534 7.862 1.00 0.00 C ATOM 217 O GLY A 19 -6.905 5.026 8.905 1.00 0.00 O ATOM 0 H GLY A 19 -6.392 2.659 5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.156 4.971 5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.426 4.483 6.987 1.00 0.00 H new ATOM 221 N LYS A 20 -5.200 4.196 7.695 1.00 0.00 N ATOM 222 CA LYS A 20 -4.212 4.390 8.750 1.00 0.00 C ATOM 223 C LYS A 20 -2.941 5.025 8.194 1.00 0.00 C ATOM 224 O LYS A 20 -2.296 4.468 7.307 1.00 0.00 O ATOM 225 CB LYS A 20 -3.879 3.054 9.417 1.00 0.00 C ATOM 226 CG LYS A 20 -4.922 2.599 10.422 1.00 0.00 C ATOM 227 CD LYS A 20 -4.643 1.189 10.916 1.00 0.00 C ATOM 228 CE LYS A 20 -5.240 0.954 12.295 1.00 0.00 C ATOM 229 NZ LYS A 20 -5.177 -0.481 12.689 1.00 0.00 N ATOM 0 H LYS A 20 -4.827 3.786 6.839 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.638 5.063 9.494 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.771 2.290 8.647 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.915 3.139 9.919 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.937 3.286 11.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.910 2.636 9.964 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.056 0.467 10.212 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.567 1.021 10.951 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.705 1.556 13.030 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.278 1.288 12.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.594 -0.600 13.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.708 -1.053 12.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.185 -0.793 12.706 1.00 0.00 H new ATOM 243 N ASN A 21 -2.588 6.192 8.723 1.00 0.00 N ATOM 244 CA ASN A 21 -1.393 6.901 8.280 1.00 0.00 C ATOM 245 C ASN A 21 -0.267 6.758 9.299 1.00 0.00 C ATOM 246 O ASN A 21 -0.494 6.356 10.440 1.00 0.00 O ATOM 247 CB ASN A 21 -1.707 8.381 8.055 1.00 0.00 C ATOM 248 CG ASN A 21 -2.625 8.946 9.121 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.168 9.530 10.104 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.928 8.775 8.931 1.00 0.00 N ATOM 0 H ASN A 21 -3.112 6.666 9.458 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.066 6.459 7.339 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.777 8.949 8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.171 8.507 7.077 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.595 9.134 9.615 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.262 8.285 8.101 1.00 0.00 H new ATOM 257 N PHE A 22 0.949 7.092 8.880 1.00 0.00 N ATOM 258 CA PHE A 22 2.112 7.001 9.755 1.00 0.00 C ATOM 259 C PHE A 22 3.109 8.116 9.453 1.00 0.00 C ATOM 260 O PHE A 22 3.179 8.614 8.331 1.00 0.00 O ATOM 261 CB PHE A 22 2.791 5.639 9.597 1.00 0.00 C ATOM 262 CG PHE A 22 1.861 4.478 9.809 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.688 3.934 11.072 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.161 3.931 8.746 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.834 2.865 11.269 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.305 2.863 8.938 1.00 0.00 C ATOM 267 CZ PHE A 22 0.141 2.330 10.201 1.00 0.00 C ATOM 0 H PHE A 22 1.155 7.428 7.939 1.00 0.00 H new ATOM 0 HA PHE A 22 1.770 7.112 10.784 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.223 5.571 8.599 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.615 5.568 10.307 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.226 4.350 11.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.286 4.344 7.756 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.709 2.448 12.258 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.235 2.446 8.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.528 1.496 10.353 1.00 0.00 H new ATOM 277 N GLY A 23 3.879 8.504 10.466 1.00 0.00 N ATOM 278 CA GLY A 23 4.861 9.558 10.290 1.00 0.00 C ATOM 279 C GLY A 23 6.229 9.020 9.920 1.00 0.00 C ATOM 280 O GLY A 23 7.248 9.645 10.210 1.00 0.00 O ATOM 0 H GLY A 23 3.840 8.107 11.405 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.520 10.242 9.512 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.938 10.136 11.211 1.00 0.00 H new ATOM 284 N ARG A 24 6.251 7.856 9.279 1.00 0.00 N ATOM 285 CA ARG A 24 7.505 7.232 8.871 1.00 0.00 C ATOM 286 C ARG A 24 7.290 6.312 7.673 1.00 0.00 C ATOM 287 O ARG A 24 6.176 5.852 7.422 1.00 0.00 O ATOM 288 CB ARG A 24 8.107 6.441 10.034 1.00 0.00 C ATOM 289 CG ARG A 24 9.035 7.263 10.914 1.00 0.00 C ATOM 290 CD ARG A 24 9.977 6.375 11.711 1.00 0.00 C ATOM 291 NE ARG A 24 10.646 7.109 12.782 1.00 0.00 N ATOM 292 CZ ARG A 24 11.756 6.689 13.379 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.319 5.547 13.011 1.00 0.00 N ATOM 294 NH2 ARG A 24 12.305 7.413 14.347 1.00 0.00 N ATOM 0 H ARG A 24 5.416 7.326 9.031 1.00 0.00 H new ATOM 0 HA ARG A 24 8.198 8.022 8.580 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.299 6.041 10.647 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.658 5.589 9.636 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.615 7.947 10.294 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.444 7.874 11.597 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.417 5.543 12.137 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.724 5.947 11.043 1.00 0.00 H new ATOM 0 HE ARG A 24 10.239 7.993 13.088 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.900 4.988 12.268 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.171 5.227 13.471 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.875 8.292 14.633 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.157 7.090 14.805 1.00 0.00 H new ATOM 308 N HIS A 25 8.364 6.049 6.936 1.00 0.00 N ATOM 309 CA HIS A 25 8.294 5.183 5.764 1.00 0.00 C ATOM 310 C HIS A 25 8.105 3.726 6.175 1.00 0.00 C ATOM 311 O HIS A 25 7.117 3.091 5.809 1.00 0.00 O ATOM 312 CB HIS A 25 9.560 5.328 4.920 1.00 0.00 C ATOM 313 CG HIS A 25 9.583 4.437 3.716 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.273 3.244 3.676 1.00 0.00 N ATOM 315 CD2 HIS A 25 8.993 4.570 2.505 1.00 0.00 C ATOM 316 CE1 HIS A 25 10.109 2.683 2.491 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.336 3.467 1.762 1.00 0.00 N ATOM 0 H HIS A 25 9.293 6.423 7.129 1.00 0.00 H new ATOM 0 HA HIS A 25 7.433 5.488 5.169 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.654 6.365 4.596 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.428 5.108 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.369 5.391 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.535 1.743 2.173 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.041 3.283 0.803 1.00 0.00 H new ATOM 325 N SER A 26 9.061 3.203 6.937 1.00 0.00 N ATOM 326 CA SER A 26 9.002 1.820 7.394 1.00 0.00 C ATOM 327 C SER A 26 7.683 1.538 8.107 1.00 0.00 C ATOM 328 O SER A 26 7.051 0.505 7.883 1.00 0.00 O ATOM 329 CB SER A 26 10.175 1.519 8.330 1.00 0.00 C ATOM 330 OG SER A 26 10.108 2.313 9.502 1.00 0.00 O ATOM 0 H SER A 26 9.885 3.716 7.250 1.00 0.00 H new ATOM 0 HA SER A 26 9.068 1.172 6.520 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.167 0.463 8.601 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.115 1.708 7.812 1.00 0.00 H new ATOM 0 HG SER A 26 10.867 2.101 10.085 1.00 0.00 H new ATOM 336 N HIS A 27 7.273 2.465 8.967 1.00 0.00 N ATOM 337 CA HIS A 27 6.028 2.318 9.713 1.00 0.00 C ATOM 338 C HIS A 27 4.870 1.983 8.778 1.00 0.00 C ATOM 339 O HIS A 27 4.046 1.118 9.078 1.00 0.00 O ATOM 340 CB HIS A 27 5.719 3.599 10.488 1.00 0.00 C ATOM 341 CG HIS A 27 6.309 3.624 11.864 1.00 0.00 C ATOM 342 ND1 HIS A 27 7.475 4.292 12.171 1.00 0.00 N ATOM 343 CD2 HIS A 27 5.885 3.059 13.019 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.745 4.135 13.455 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.795 3.392 13.992 1.00 0.00 N ATOM 0 H HIS A 27 7.784 3.325 9.165 1.00 0.00 H new ATOM 0 HA HIS A 27 6.151 1.496 10.418 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.094 4.454 9.925 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.638 3.717 10.563 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.997 2.459 13.151 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.598 4.545 13.976 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.745 3.111 14.971 1.00 0.00 H new ATOM 353 N LEU A 28 4.813 2.674 7.644 1.00 0.00 N ATOM 354 CA LEU A 28 3.755 2.450 6.665 1.00 0.00 C ATOM 355 C LEU A 28 3.912 1.089 5.995 1.00 0.00 C ATOM 356 O LEU A 28 2.940 0.352 5.828 1.00 0.00 O ATOM 357 CB LEU A 28 3.769 3.556 5.609 1.00 0.00 C ATOM 358 CG LEU A 28 2.973 3.277 4.333 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.485 3.204 4.637 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.254 4.343 3.285 1.00 0.00 C ATOM 0 H LEU A 28 5.486 3.393 7.380 1.00 0.00 H new ATOM 0 HA LEU A 28 2.799 2.468 7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.382 4.468 6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.805 3.753 5.331 1.00 0.00 H new ATOM 0 HG LEU A 28 3.289 2.313 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.935 3.005 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.299 2.403 5.352 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.153 4.152 5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.679 4.128 2.384 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.967 5.320 3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.317 4.346 3.045 1.00 0.00 H new ATOM 372 N ILE A 29 5.142 0.761 5.614 1.00 0.00 N ATOM 373 CA ILE A 29 5.427 -0.512 4.965 1.00 0.00 C ATOM 374 C ILE A 29 5.003 -1.684 5.844 1.00 0.00 C ATOM 375 O ILE A 29 4.357 -2.621 5.377 1.00 0.00 O ATOM 376 CB ILE A 29 6.924 -0.652 4.631 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.392 0.534 3.785 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.184 -1.963 3.905 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.005 0.426 2.326 1.00 0.00 C ATOM 0 H ILE A 29 5.957 1.360 5.744 1.00 0.00 H new ATOM 0 HA ILE A 29 4.853 -0.528 4.038 1.00 0.00 H new ATOM 0 HB ILE A 29 7.491 -0.657 5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.972 1.452 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.476 0.618 3.860 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.246 -2.047 3.676 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.882 -2.796 4.540 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.610 -1.986 2.979 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.369 1.301 1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.447 -0.474 1.898 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.920 0.373 2.240 1.00 0.00 H new ATOM 391 N GLU A 30 5.370 -1.622 7.121 1.00 0.00 N ATOM 392 CA GLU A 30 5.026 -2.679 8.065 1.00 0.00 C ATOM 393 C GLU A 30 3.513 -2.781 8.240 1.00 0.00 C ATOM 394 O GLU A 30 2.946 -3.874 8.214 1.00 0.00 O ATOM 395 CB GLU A 30 5.690 -2.419 9.419 1.00 0.00 C ATOM 396 CG GLU A 30 5.201 -3.340 10.524 1.00 0.00 C ATOM 397 CD GLU A 30 5.813 -4.725 10.442 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.051 -4.835 10.565 1.00 0.00 O ATOM 399 OE2 GLU A 30 5.054 -5.699 10.253 1.00 0.00 O ATOM 0 H GLU A 30 5.904 -0.853 7.524 1.00 0.00 H new ATOM 0 HA GLU A 30 5.393 -3.624 7.663 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.769 -2.534 9.313 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.506 -1.385 9.712 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.439 -2.898 11.492 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.116 -3.423 10.469 1.00 0.00 H new ATOM 406 N HIS A 31 2.865 -1.634 8.420 1.00 0.00 N ATOM 407 CA HIS A 31 1.418 -1.593 8.599 1.00 0.00 C ATOM 408 C HIS A 31 0.709 -2.312 7.456 1.00 0.00 C ATOM 409 O HIS A 31 -0.170 -3.145 7.682 1.00 0.00 O ATOM 410 CB HIS A 31 0.934 -0.145 8.686 1.00 0.00 C ATOM 411 CG HIS A 31 -0.482 0.040 8.238 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.566 -0.141 9.072 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.991 0.395 7.035 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.679 0.093 8.400 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.358 0.421 7.162 1.00 0.00 N ATOM 0 H HIS A 31 3.319 -0.721 8.446 1.00 0.00 H new ATOM 0 HA HIS A 31 1.177 -2.104 9.531 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.029 0.200 9.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.584 0.484 8.078 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.427 0.617 6.141 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.682 0.027 8.796 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.018 0.656 6.421 1.00 0.00 H new ATOM 423 N LEU A 32 1.094 -1.983 6.228 1.00 0.00 N ATOM 424 CA LEU A 32 0.494 -2.597 5.048 1.00 0.00 C ATOM 425 C LEU A 32 0.611 -4.116 5.105 1.00 0.00 C ATOM 426 O LEU A 32 -0.369 -4.833 4.899 1.00 0.00 O ATOM 427 CB LEU A 32 1.166 -2.070 3.778 1.00 0.00 C ATOM 428 CG LEU A 32 0.550 -0.811 3.166 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.563 -0.095 2.286 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.698 -1.162 2.369 1.00 0.00 C ATOM 0 H LEU A 32 1.819 -1.295 6.023 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.563 -2.333 5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.213 -1.866 4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.149 -2.860 3.027 1.00 0.00 H new ATOM 0 HG LEU A 32 0.263 -0.139 3.975 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.107 0.798 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.428 0.190 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.881 -0.759 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.123 -0.254 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.436 -1.853 1.568 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.430 -1.630 3.027 1.00 0.00 H new ATOM 442 N LYS A 33 1.814 -4.602 5.389 1.00 0.00 N ATOM 443 CA LYS A 33 2.060 -6.037 5.478 1.00 0.00 C ATOM 444 C LYS A 33 0.888 -6.749 6.146 1.00 0.00 C ATOM 445 O LYS A 33 0.423 -7.783 5.667 1.00 0.00 O ATOM 446 CB LYS A 33 3.347 -6.307 6.259 1.00 0.00 C ATOM 447 CG LYS A 33 4.588 -5.718 5.611 1.00 0.00 C ATOM 448 CD LYS A 33 5.817 -6.570 5.881 1.00 0.00 C ATOM 449 CE LYS A 33 7.010 -6.102 5.063 1.00 0.00 C ATOM 450 NZ LYS A 33 7.815 -5.080 5.788 1.00 0.00 N ATOM 0 H LYS A 33 2.635 -4.023 5.562 1.00 0.00 H new ATOM 0 HA LYS A 33 2.169 -6.425 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.244 -5.899 7.264 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.479 -7.384 6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.432 -5.633 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.753 -4.709 5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.063 -6.529 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.598 -7.611 5.644 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.642 -6.957 4.821 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.661 -5.686 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.558 -4.713 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.197 -4.299 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.253 -5.514 6.626 1.00 0.00 H new ATOM 464 N ARG A 34 0.414 -6.187 7.254 1.00 0.00 N ATOM 465 CA ARG A 34 -0.704 -6.769 7.987 1.00 0.00 C ATOM 466 C ARG A 34 -1.810 -7.209 7.032 1.00 0.00 C ATOM 467 O ARG A 34 -2.181 -8.383 6.994 1.00 0.00 O ATOM 468 CB ARG A 34 -1.258 -5.762 8.997 1.00 0.00 C ATOM 469 CG ARG A 34 -0.380 -5.587 10.226 1.00 0.00 C ATOM 470 CD ARG A 34 -0.500 -6.774 11.169 1.00 0.00 C ATOM 471 NE ARG A 34 -1.565 -6.587 12.151 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.019 -7.558 12.936 1.00 0.00 C ATOM 473 NH1 ARG A 34 -1.503 -8.776 12.856 1.00 0.00 N ATOM 474 NH2 ARG A 34 -2.991 -7.310 13.805 1.00 0.00 N ATOM 0 H ARG A 34 0.787 -5.330 7.663 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.339 -7.646 8.521 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.378 -4.796 8.506 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.250 -6.085 9.312 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.659 -5.469 9.919 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.663 -4.674 10.750 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.694 -7.678 10.591 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.448 -6.924 11.686 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.983 -5.661 12.239 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.755 -8.970 12.190 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.854 -9.519 13.460 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.390 -6.374 13.870 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.339 -8.056 14.407 1.00 0.00 H new ATOM 488 N HIS A 35 -2.334 -6.259 6.263 1.00 0.00 N ATOM 489 CA HIS A 35 -3.398 -6.549 5.309 1.00 0.00 C ATOM 490 C HIS A 35 -3.129 -7.860 4.577 1.00 0.00 C ATOM 491 O HIS A 35 -3.989 -8.740 4.523 1.00 0.00 O ATOM 492 CB HIS A 35 -3.531 -5.407 4.300 1.00 0.00 C ATOM 493 CG HIS A 35 -3.813 -4.079 4.933 1.00 0.00 C ATOM 494 ND1 HIS A 35 -3.203 -2.880 4.783 1.00 0.00 N flip ATOM 495 CD2 HIS A 35 -4.829 -3.879 5.843 1.00 0.00 C flip ATOM 496 CE1 HIS A 35 -3.856 -1.987 5.596 1.00 0.00 C flip ATOM 497 NE2 HIS A 35 -4.833 -2.615 6.225 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.039 -5.283 6.282 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.332 -6.647 5.862 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.611 -5.336 3.720 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.332 -5.644 3.599 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.515 -4.638 6.190 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.611 -0.941 5.704 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.480 -2.195 6.892 1.00 0.00 H new