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 120:sc= -0.153 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.519 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.16! C(o=-7.9!,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.09 K(o=-7.9,f=-9.8) USER MOD Set 2.1: A 26 SER OG : rot 180:sc= -0.0969 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.707 X(o=-0.8,f=-0.78) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.495 K(o=-0.49,f=-3.2!) USER MOD Single : A 20 LYS NZ :NH3+ -156:sc= -0.0735 (180deg=-0.42) USER MOD Single : A 21 ASN : amide:sc= -0.0371 X(o=-0.037,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.552 X(o=-0.55,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.576) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.419 9.349 4.181 1.00 0.00 N ATOM 138 CA TYR A 13 2.443 7.892 4.219 1.00 0.00 C ATOM 139 C TYR A 13 1.066 7.333 4.563 1.00 0.00 C ATOM 140 O TYR A 13 0.943 6.210 5.051 1.00 0.00 O ATOM 141 CB TYR A 13 3.473 7.405 5.239 1.00 0.00 C ATOM 142 CG TYR A 13 4.817 8.086 5.115 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.789 7.598 4.250 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.116 9.218 5.864 1.00 0.00 C ATOM 145 CE1 TYR A 13 7.018 8.217 4.134 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.343 9.844 5.753 1.00 0.00 C ATOM 147 CZ TYR A 13 7.290 9.340 4.887 1.00 0.00 C ATOM 148 OH TYR A 13 8.514 9.960 4.775 1.00 0.00 O ATOM 0 HA TYR A 13 2.724 7.533 3.229 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.083 7.570 6.243 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.608 6.330 5.122 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.580 6.719 3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.377 9.615 6.544 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.762 7.824 3.457 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.559 10.723 6.342 1.00 0.00 H new ATOM 0 HH TYR A 13 8.543 10.736 5.372 1.00 0.00 H new ATOM 158 N GLY A 14 0.031 8.126 4.304 1.00 0.00 N ATOM 159 CA GLY A 14 -1.325 7.694 4.592 1.00 0.00 C ATOM 160 C GLY A 14 -1.707 6.439 3.832 1.00 0.00 C ATOM 161 O GLY A 14 -1.227 6.206 2.723 1.00 0.00 O ATOM 0 H GLY A 14 0.107 9.060 3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.426 7.512 5.662 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.020 8.495 4.338 1.00 0.00 H new ATOM 165 N CYS A 15 -2.573 5.628 4.430 1.00 0.00 N ATOM 166 CA CYS A 15 -3.019 4.389 3.805 1.00 0.00 C ATOM 167 C CYS A 15 -4.485 4.484 3.393 1.00 0.00 C ATOM 168 O CYS A 15 -5.296 5.099 4.085 1.00 0.00 O ATOM 169 CB CYS A 15 -2.821 3.211 4.760 1.00 0.00 C ATOM 170 SG CYS A 15 -3.884 1.776 4.401 1.00 0.00 S ATOM 0 H CYS A 15 -2.980 5.807 5.348 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.419 4.227 2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.778 2.896 4.720 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.014 3.547 5.779 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.142 0.739 4.146 1.00 0.00 H new ATOM 175 N ASN A 16 -4.818 3.871 2.262 1.00 0.00 N ATOM 176 CA ASN A 16 -6.186 3.886 1.758 1.00 0.00 C ATOM 177 C ASN A 16 -6.888 2.563 2.049 1.00 0.00 C ATOM 178 O ASN A 16 -8.089 2.532 2.313 1.00 0.00 O ATOM 179 CB ASN A 16 -6.194 4.160 0.253 1.00 0.00 C ATOM 180 CG ASN A 16 -5.097 3.411 -0.477 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.075 2.180 -0.493 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.179 4.152 -1.087 1.00 0.00 N ATOM 0 H ASN A 16 -4.159 3.357 1.677 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.726 4.683 2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.162 3.875 -0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.076 5.230 0.081 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.417 3.703 -1.595 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.236 5.170 -1.048 1.00 0.00 H new ATOM 189 N GLU A 17 -6.129 1.473 1.999 1.00 0.00 N ATOM 190 CA GLU A 17 -6.678 0.147 2.257 1.00 0.00 C ATOM 191 C GLU A 17 -7.643 0.179 3.439 1.00 0.00 C ATOM 192 O GLU A 17 -8.720 -0.416 3.392 1.00 0.00 O ATOM 193 CB GLU A 17 -5.552 -0.852 2.530 1.00 0.00 C ATOM 194 CG GLU A 17 -5.012 -1.518 1.276 1.00 0.00 C ATOM 195 CD GLU A 17 -4.113 -0.602 0.469 1.00 0.00 C ATOM 196 OE1 GLU A 17 -3.496 0.302 1.070 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.027 -0.789 -0.763 1.00 0.00 O ATOM 0 H GLU A 17 -5.132 1.482 1.782 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.227 -0.170 1.370 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.736 -0.337 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.917 -1.621 3.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.456 -2.413 1.555 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.846 -1.843 0.654 1.00 0.00 H new ATOM 204 N CYS A 18 -7.248 0.877 4.499 1.00 0.00 N ATOM 205 CA CYS A 18 -8.075 0.986 5.694 1.00 0.00 C ATOM 206 C CYS A 18 -8.213 2.443 6.129 1.00 0.00 C ATOM 207 O CYS A 18 -9.307 2.906 6.446 1.00 0.00 O ATOM 208 CB CYS A 18 -7.476 0.158 6.832 1.00 0.00 C ATOM 209 SG CYS A 18 -5.846 0.741 7.398 1.00 0.00 S ATOM 0 H CYS A 18 -6.360 1.376 4.554 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.066 0.600 5.456 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.166 0.167 7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.386 -0.878 6.505 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.129 1.089 6.371 1.00 0.00 H new ATOM 214 N GLY A 19 -7.093 3.160 6.140 1.00 0.00 N ATOM 215 CA GLY A 19 -7.110 4.555 6.537 1.00 0.00 C ATOM 216 C GLY A 19 -6.179 4.839 7.699 1.00 0.00 C ATOM 217 O GLY A 19 -6.545 5.542 8.641 1.00 0.00 O ATOM 0 H GLY A 19 -6.175 2.799 5.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.825 5.175 5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.126 4.839 6.812 1.00 0.00 H new ATOM 221 N LYS A 20 -4.971 4.290 7.635 1.00 0.00 N ATOM 222 CA LYS A 20 -3.983 4.486 8.690 1.00 0.00 C ATOM 223 C LYS A 20 -2.846 5.383 8.211 1.00 0.00 C ATOM 224 O LYS A 20 -2.315 5.196 7.117 1.00 0.00 O ATOM 225 CB LYS A 20 -3.425 3.138 9.152 1.00 0.00 C ATOM 226 CG LYS A 20 -3.016 3.118 10.614 1.00 0.00 C ATOM 227 CD LYS A 20 -4.138 2.601 11.500 1.00 0.00 C ATOM 228 CE LYS A 20 -5.007 3.737 12.018 1.00 0.00 C ATOM 229 NZ LYS A 20 -4.263 4.619 12.960 1.00 0.00 N ATOM 0 H LYS A 20 -4.652 3.705 6.863 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.477 4.974 9.530 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.176 2.366 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.561 2.882 8.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.134 2.489 10.738 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.737 4.124 10.928 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.753 1.898 10.938 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.715 2.052 12.341 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.371 4.328 11.178 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.882 3.325 12.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.936 5.104 13.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.610 4.045 13.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.722 5.325 12.421 1.00 0.00 H new ATOM 243 N ASN A 21 -2.477 6.355 9.038 1.00 0.00 N ATOM 244 CA ASN A 21 -1.401 7.280 8.698 1.00 0.00 C ATOM 245 C ASN A 21 -0.139 6.963 9.495 1.00 0.00 C ATOM 246 O ASN A 21 -0.204 6.367 10.570 1.00 0.00 O ATOM 247 CB ASN A 21 -1.837 8.722 8.965 1.00 0.00 C ATOM 248 CG ASN A 21 -3.257 8.991 8.504 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.172 9.119 9.318 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.446 9.079 7.193 1.00 0.00 N ATOM 0 H ASN A 21 -2.906 6.523 9.948 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.178 7.165 7.637 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.758 8.931 10.032 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.157 9.405 8.456 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.379 9.260 6.823 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.658 8.966 6.555 1.00 0.00 H new ATOM 257 N PHE A 22 1.008 7.366 8.960 1.00 0.00 N ATOM 258 CA PHE A 22 2.286 7.125 9.620 1.00 0.00 C ATOM 259 C PHE A 22 3.281 8.238 9.303 1.00 0.00 C ATOM 260 O PHE A 22 3.020 9.098 8.463 1.00 0.00 O ATOM 261 CB PHE A 22 2.860 5.774 9.189 1.00 0.00 C ATOM 262 CG PHE A 22 1.971 4.610 9.522 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.955 4.079 10.802 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.151 4.049 8.557 1.00 0.00 C ATOM 265 CE1 PHE A 22 1.138 3.008 11.111 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.332 2.978 8.861 1.00 0.00 C ATOM 267 CZ PHE A 22 0.325 2.457 10.140 1.00 0.00 C ATOM 0 H PHE A 22 1.079 7.861 8.071 1.00 0.00 H new ATOM 0 HA PHE A 22 2.114 7.112 10.696 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.036 5.790 8.113 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.828 5.630 9.669 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.588 4.507 11.566 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.152 4.453 7.555 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.135 2.602 12.112 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.302 2.549 8.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.315 1.621 10.380 1.00 0.00 H new ATOM 277 N GLY A 23 4.423 8.214 9.983 1.00 0.00 N ATOM 278 CA GLY A 23 5.440 9.225 9.761 1.00 0.00 C ATOM 279 C GLY A 23 6.694 8.657 9.125 1.00 0.00 C ATOM 280 O GLY A 23 7.290 9.282 8.248 1.00 0.00 O ATOM 0 H GLY A 23 4.662 7.512 10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.035 10.009 9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.698 9.691 10.712 1.00 0.00 H new ATOM 284 N ARG A 24 7.095 7.471 9.568 1.00 0.00 N ATOM 285 CA ARG A 24 8.287 6.820 9.039 1.00 0.00 C ATOM 286 C ARG A 24 7.935 5.911 7.865 1.00 0.00 C ATOM 287 O ARG A 24 6.883 5.271 7.856 1.00 0.00 O ATOM 288 CB ARG A 24 8.981 6.010 10.135 1.00 0.00 C ATOM 289 CG ARG A 24 9.329 6.827 11.369 1.00 0.00 C ATOM 290 CD ARG A 24 10.510 7.749 11.112 1.00 0.00 C ATOM 291 NE ARG A 24 11.778 7.024 11.095 1.00 0.00 N ATOM 292 CZ ARG A 24 12.959 7.605 11.273 1.00 0.00 C ATOM 293 NH1 ARG A 24 13.034 8.912 11.480 1.00 0.00 N ATOM 294 NH2 ARG A 24 14.068 6.878 11.243 1.00 0.00 N ATOM 0 H ARG A 24 6.612 6.941 10.293 1.00 0.00 H new ATOM 0 HA ARG A 24 8.966 7.595 8.685 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.335 5.183 10.428 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.894 5.573 9.730 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.464 7.418 11.671 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.563 6.157 12.196 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.371 8.258 10.158 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.543 8.519 11.883 1.00 0.00 H new ATOM 0 HE ARG A 24 11.755 6.016 10.938 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.183 9.474 11.503 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.942 9.355 11.616 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.014 5.872 11.083 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.975 7.325 11.380 1.00 0.00 H new ATOM 308 N HIS A 25 8.822 5.860 6.876 1.00 0.00 N ATOM 309 CA HIS A 25 8.604 5.029 5.697 1.00 0.00 C ATOM 310 C HIS A 25 8.290 3.591 6.096 1.00 0.00 C ATOM 311 O HIS A 25 7.258 3.041 5.712 1.00 0.00 O ATOM 312 CB HIS A 25 9.835 5.062 4.790 1.00 0.00 C ATOM 313 CG HIS A 25 9.825 4.006 3.728 1.00 0.00 C ATOM 314 ND1 HIS A 25 9.441 4.251 2.427 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.157 2.694 3.781 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.535 3.135 1.725 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.967 2.176 2.523 1.00 0.00 N ATOM 0 H HIS A 25 9.697 6.384 6.867 1.00 0.00 H new ATOM 0 HA HIS A 25 7.749 5.431 5.153 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.901 6.041 4.316 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.730 4.943 5.401 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.506 2.156 4.650 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.299 3.026 0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.133 1.207 2.250 1.00 0.00 H new ATOM 325 N SER A 26 9.188 2.986 6.868 1.00 0.00 N ATOM 326 CA SER A 26 9.008 1.610 7.316 1.00 0.00 C ATOM 327 C SER A 26 7.683 1.447 8.054 1.00 0.00 C ATOM 328 O SER A 26 6.912 0.529 7.774 1.00 0.00 O ATOM 329 CB SER A 26 10.166 1.192 8.224 1.00 0.00 C ATOM 330 OG SER A 26 10.218 1.997 9.388 1.00 0.00 O ATOM 0 H SER A 26 10.047 3.427 7.196 1.00 0.00 H new ATOM 0 HA SER A 26 8.995 0.966 6.436 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.051 0.146 8.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.107 1.273 7.680 1.00 0.00 H new ATOM 0 HG SER A 26 10.966 1.708 9.952 1.00 0.00 H new ATOM 336 N HIS A 27 7.426 2.345 9.000 1.00 0.00 N ATOM 337 CA HIS A 27 6.194 2.303 9.780 1.00 0.00 C ATOM 338 C HIS A 27 4.989 2.049 8.879 1.00 0.00 C ATOM 339 O HIS A 27 4.122 1.235 9.199 1.00 0.00 O ATOM 340 CB HIS A 27 6.006 3.612 10.547 1.00 0.00 C ATOM 341 CG HIS A 27 6.759 3.663 11.840 1.00 0.00 C ATOM 342 ND1 HIS A 27 6.333 4.389 12.932 1.00 0.00 N ATOM 343 CD2 HIS A 27 7.917 3.070 12.213 1.00 0.00 C ATOM 344 CE1 HIS A 27 7.197 4.243 13.920 1.00 0.00 C ATOM 345 NE2 HIS A 27 8.168 3.446 13.510 1.00 0.00 N ATOM 0 H HIS A 27 8.054 3.110 9.245 1.00 0.00 H new ATOM 0 HA HIS A 27 6.272 1.482 10.493 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.326 4.442 9.917 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.945 3.756 10.749 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.530 2.422 11.604 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.123 4.698 14.897 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.973 3.157 14.066 1.00 0.00 H new ATOM 353 N LEU A 28 4.941 2.751 7.752 1.00 0.00 N ATOM 354 CA LEU A 28 3.842 2.602 6.805 1.00 0.00 C ATOM 355 C LEU A 28 3.865 1.222 6.157 1.00 0.00 C ATOM 356 O LEU A 28 2.879 0.485 6.208 1.00 0.00 O ATOM 357 CB LEU A 28 3.922 3.685 5.727 1.00 0.00 C ATOM 358 CG LEU A 28 3.257 3.352 4.391 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.773 3.081 4.585 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.468 4.483 3.394 1.00 0.00 C ATOM 0 H LEU A 28 5.650 3.429 7.472 1.00 0.00 H new ATOM 0 HA LEU A 28 2.906 2.710 7.353 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.467 4.595 6.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.973 3.908 5.542 1.00 0.00 H new ATOM 0 HG LEU A 28 3.721 2.450 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.317 2.846 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.643 2.238 5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.294 3.964 5.007 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.988 4.229 2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.031 5.401 3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.536 4.630 3.231 1.00 0.00 H new ATOM 372 N ILE A 29 4.995 0.877 5.550 1.00 0.00 N ATOM 373 CA ILE A 29 5.147 -0.417 4.895 1.00 0.00 C ATOM 374 C ILE A 29 4.659 -1.548 5.794 1.00 0.00 C ATOM 375 O ILE A 29 3.721 -2.266 5.450 1.00 0.00 O ATOM 376 CB ILE A 29 6.613 -0.682 4.505 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.113 0.404 3.549 1.00 0.00 C ATOM 378 CG2 ILE A 29 6.752 -2.058 3.871 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.361 0.448 2.238 1.00 0.00 C ATOM 0 H ILE A 29 5.819 1.475 5.498 1.00 0.00 H new ATOM 0 HA ILE A 29 4.539 -0.387 3.991 1.00 0.00 H new ATOM 0 HB ILE A 29 7.224 -0.656 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.030 1.374 4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.171 0.239 3.346 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.794 -2.231 3.601 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.430 -2.820 4.581 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.132 -2.111 2.976 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.769 1.241 1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.465 -0.509 1.727 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.306 0.644 2.430 1.00 0.00 H new ATOM 391 N GLU A 30 5.302 -1.699 6.948 1.00 0.00 N ATOM 392 CA GLU A 30 4.932 -2.743 7.896 1.00 0.00 C ATOM 393 C GLU A 30 3.419 -2.797 8.084 1.00 0.00 C ATOM 394 O GLU A 30 2.804 -3.856 7.959 1.00 0.00 O ATOM 395 CB GLU A 30 5.616 -2.503 9.244 1.00 0.00 C ATOM 396 CG GLU A 30 7.031 -3.051 9.315 1.00 0.00 C ATOM 397 CD GLU A 30 7.656 -2.877 10.685 1.00 0.00 C ATOM 398 OE1 GLU A 30 6.975 -3.173 11.690 1.00 0.00 O ATOM 399 OE2 GLU A 30 8.826 -2.444 10.754 1.00 0.00 O ATOM 0 H GLU A 30 6.080 -1.112 7.248 1.00 0.00 H new ATOM 0 HA GLU A 30 5.264 -3.699 7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.640 -1.432 9.444 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.018 -2.961 10.032 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.020 -4.110 9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.649 -2.548 8.571 1.00 0.00 H new ATOM 406 N HIS A 31 2.824 -1.646 8.384 1.00 0.00 N ATOM 407 CA HIS A 31 1.382 -1.562 8.589 1.00 0.00 C ATOM 408 C HIS A 31 0.631 -2.237 7.446 1.00 0.00 C ATOM 409 O HIS A 31 -0.306 -3.004 7.672 1.00 0.00 O ATOM 410 CB HIS A 31 0.948 -0.100 8.707 1.00 0.00 C ATOM 411 CG HIS A 31 -0.480 0.133 8.320 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.534 -0.036 9.193 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.026 0.527 7.146 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.666 0.242 8.572 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.385 0.587 7.328 1.00 0.00 N ATOM 0 H HIS A 31 3.318 -0.760 8.490 1.00 0.00 H new ATOM 0 HA HIS A 31 1.140 -2.082 9.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.097 0.233 9.734 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.592 0.514 8.077 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.491 0.752 6.235 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.653 0.195 9.007 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.067 0.854 6.618 1.00 0.00 H new ATOM 423 N LEU A 32 1.046 -1.946 6.218 1.00 0.00 N ATOM 424 CA LEU A 32 0.412 -2.525 5.038 1.00 0.00 C ATOM 425 C LEU A 32 0.498 -4.047 5.065 1.00 0.00 C ATOM 426 O LEU A 32 -0.426 -4.740 4.638 1.00 0.00 O ATOM 427 CB LEU A 32 1.069 -1.988 3.766 1.00 0.00 C ATOM 428 CG LEU A 32 0.781 -0.525 3.427 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.622 -0.075 2.243 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.700 -0.326 3.138 1.00 0.00 C ATOM 0 H LEU A 32 1.819 -1.313 6.013 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.640 -2.239 5.044 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.148 -2.113 3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.747 -2.605 2.927 1.00 0.00 H new ATOM 0 HG LEU A 32 1.048 0.087 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.403 0.969 2.017 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.679 -0.179 2.487 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.388 -0.691 1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.887 0.721 2.899 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.993 -0.949 2.293 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.283 -0.607 4.015 1.00 0.00 H new ATOM 442 N LYS A 33 1.613 -4.563 5.572 1.00 0.00 N ATOM 443 CA LYS A 33 1.820 -6.003 5.659 1.00 0.00 C ATOM 444 C LYS A 33 0.589 -6.696 6.234 1.00 0.00 C ATOM 445 O LYS A 33 0.045 -7.620 5.628 1.00 0.00 O ATOM 446 CB LYS A 33 3.043 -6.312 6.526 1.00 0.00 C ATOM 447 CG LYS A 33 4.307 -5.605 6.068 1.00 0.00 C ATOM 448 CD LYS A 33 4.777 -6.122 4.719 1.00 0.00 C ATOM 449 CE LYS A 33 5.752 -7.279 4.874 1.00 0.00 C ATOM 450 NZ LYS A 33 5.055 -8.595 4.889 1.00 0.00 N ATOM 0 H LYS A 33 2.388 -4.004 5.929 1.00 0.00 H new ATOM 0 HA LYS A 33 1.991 -6.381 4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.830 -6.026 7.556 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.217 -7.388 6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.122 -4.533 6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.094 -5.749 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.917 -6.446 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.255 -5.314 4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.472 -7.259 4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.316 -7.157 5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.711 -9.339 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.731 -8.805 5.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.236 -8.562 4.248 1.00 0.00 H new ATOM 464 N ARG A 34 0.153 -6.243 7.405 1.00 0.00 N ATOM 465 CA ARG A 34 -1.015 -6.820 8.061 1.00 0.00 C ATOM 466 C ARG A 34 -2.110 -7.132 7.045 1.00 0.00 C ATOM 467 O ARG A 34 -2.556 -8.274 6.928 1.00 0.00 O ATOM 468 CB ARG A 34 -1.551 -5.864 9.127 1.00 0.00 C ATOM 469 CG ARG A 34 -0.529 -5.506 10.194 1.00 0.00 C ATOM 470 CD ARG A 34 -0.533 -6.516 11.331 1.00 0.00 C ATOM 471 NE ARG A 34 -1.596 -6.249 12.296 1.00 0.00 N ATOM 472 CZ ARG A 34 -2.035 -7.145 13.173 1.00 0.00 C ATOM 473 NH1 ARG A 34 -1.506 -8.360 13.205 1.00 0.00 N ATOM 474 NH2 ARG A 34 -3.006 -6.826 14.020 1.00 0.00 N ATOM 0 H ARG A 34 0.591 -5.478 7.919 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.710 -7.751 8.538 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.894 -4.949 8.643 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.420 -6.317 9.605 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.465 -5.463 9.748 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.745 -4.513 10.588 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.657 -7.520 10.924 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.431 -6.494 11.839 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.025 -5.324 12.297 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.760 -8.609 12.555 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.845 -9.046 13.879 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.416 -5.892 13.998 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.342 -7.515 14.693 1.00 0.00 H new ATOM 488 N HIS A 35 -2.539 -6.109 6.312 1.00 0.00 N ATOM 489 CA HIS A 35 -3.582 -6.274 5.306 1.00 0.00 C ATOM 490 C HIS A 35 -3.388 -7.574 4.530 1.00 0.00 C ATOM 491 O HIS A 35 -4.343 -8.310 4.284 1.00 0.00 O ATOM 492 CB HIS A 35 -3.584 -5.087 4.343 1.00 0.00 C ATOM 493 CG HIS A 35 -3.710 -3.761 5.028 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.484 -3.565 6.152 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.154 -2.560 4.742 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.400 -2.301 6.527 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.599 -1.670 5.688 1.00 0.00 N ATOM 0 H HIS A 35 -2.181 -5.158 6.396 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.543 -6.317 5.819 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.662 -5.100 3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.408 -5.203 3.638 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.485 -2.343 3.922 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.901 -1.859 7.375 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.351 -0.682 5.735 1.00 0.00 H new