USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 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= 0.0565 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -1.22 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.45 K(o=-3.1,f=-4.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.474 K(o=-3.1,f=-7.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.53 X(o=-0.53,f=-0.44) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0508) USER MOD Single : A 21 ASN :FLIP amide:sc=-0.00443 F(o=-0.65,f=-0.0044) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 26 SER OG : rot 180:sc= -0.108 USER MOD Single : A 27 HIS : no HD1:sc= -0.28 X(o=-0.28,f=-0.34) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.342 9.407 4.021 1.00 0.00 N ATOM 138 CA TYR A 13 2.055 7.978 3.964 1.00 0.00 C ATOM 139 C TYR A 13 0.673 7.678 4.535 1.00 0.00 C ATOM 140 O TYR A 13 0.485 7.639 5.750 1.00 0.00 O ATOM 141 CB TYR A 13 3.118 7.192 4.732 1.00 0.00 C ATOM 142 CG TYR A 13 4.532 7.487 4.284 1.00 0.00 C ATOM 143 CD1 TYR A 13 4.955 7.166 3.000 1.00 0.00 C ATOM 144 CD2 TYR A 13 5.444 8.086 5.143 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.246 7.433 2.585 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.736 8.358 4.737 1.00 0.00 C ATOM 147 CZ TYR A 13 7.132 8.029 3.458 1.00 0.00 C ATOM 148 OH TYR A 13 8.419 8.297 3.050 1.00 0.00 O ATOM 0 HA TYR A 13 2.071 7.671 2.918 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.028 7.418 5.794 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.924 6.126 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.263 6.700 2.314 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.138 8.344 6.146 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.559 7.177 1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.432 8.826 5.418 1.00 0.00 H new ATOM 0 HH TYR A 13 8.914 8.719 3.783 1.00 0.00 H new ATOM 158 N GLY A 14 -0.294 7.464 3.647 1.00 0.00 N ATOM 159 CA GLY A 14 -1.647 7.169 4.080 1.00 0.00 C ATOM 160 C GLY A 14 -2.239 5.974 3.359 1.00 0.00 C ATOM 161 O GLY A 14 -2.125 5.856 2.139 1.00 0.00 O ATOM 0 H GLY A 14 -0.164 7.490 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.648 6.979 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.278 8.041 3.910 1.00 0.00 H new ATOM 165 N CYS A 15 -2.871 5.083 4.116 1.00 0.00 N ATOM 166 CA CYS A 15 -3.482 3.889 3.543 1.00 0.00 C ATOM 167 C CYS A 15 -4.985 4.079 3.363 1.00 0.00 C ATOM 168 O CYS A 15 -5.647 4.695 4.197 1.00 0.00 O ATOM 169 CB CYS A 15 -3.213 2.676 4.435 1.00 0.00 C ATOM 170 SG CYS A 15 -4.135 1.180 3.954 1.00 0.00 S ATOM 0 H CYS A 15 -2.973 5.165 5.128 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.036 3.718 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.146 2.454 4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.467 2.931 5.464 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.367 0.138 4.077 1.00 0.00 H new ATOM 175 N ASN A 16 -5.516 3.545 2.268 1.00 0.00 N ATOM 176 CA ASN A 16 -6.941 3.656 1.978 1.00 0.00 C ATOM 177 C ASN A 16 -7.661 2.345 2.279 1.00 0.00 C ATOM 178 O ASN A 16 -8.763 2.343 2.826 1.00 0.00 O ATOM 179 CB ASN A 16 -7.156 4.045 0.514 1.00 0.00 C ATOM 180 CG ASN A 16 -6.372 3.164 -0.439 1.00 0.00 C ATOM 181 OD1 ASN A 16 -6.872 2.143 -0.912 1.00 0.00 O ATOM 182 ND2 ASN A 16 -5.136 3.556 -0.726 1.00 0.00 N ATOM 0 H ASN A 16 -4.981 3.031 1.567 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.357 4.434 2.618 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.218 3.979 0.275 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.861 5.084 0.370 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.560 3.004 -1.362 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.762 4.409 -0.311 1.00 0.00 H new ATOM 189 N GLU A 17 -7.030 1.233 1.917 1.00 0.00 N ATOM 190 CA GLU A 17 -7.611 -0.084 2.148 1.00 0.00 C ATOM 191 C GLU A 17 -8.380 -0.116 3.465 1.00 0.00 C ATOM 192 O GLU A 17 -9.563 -0.458 3.498 1.00 0.00 O ATOM 193 CB GLU A 17 -6.517 -1.154 2.157 1.00 0.00 C ATOM 194 CG GLU A 17 -5.790 -1.294 0.830 1.00 0.00 C ATOM 195 CD GLU A 17 -6.693 -1.800 -0.278 1.00 0.00 C ATOM 196 OE1 GLU A 17 -7.180 -2.945 -0.172 1.00 0.00 O ATOM 197 OE2 GLU A 17 -6.912 -1.050 -1.253 1.00 0.00 O ATOM 0 H GLU A 17 -6.117 1.218 1.463 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.307 -0.293 1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.792 -0.914 2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.962 -2.114 2.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.375 -0.328 0.543 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.950 -1.978 0.950 1.00 0.00 H new ATOM 204 N CYS A 18 -7.701 0.243 4.549 1.00 0.00 N ATOM 205 CA CYS A 18 -8.318 0.255 5.870 1.00 0.00 C ATOM 206 C CYS A 18 -8.492 1.684 6.376 1.00 0.00 C ATOM 207 O CYS A 18 -9.544 2.044 6.902 1.00 0.00 O ATOM 208 CB CYS A 18 -7.472 -0.549 6.859 1.00 0.00 C ATOM 209 SG CYS A 18 -5.860 0.207 7.244 1.00 0.00 S ATOM 0 H CYS A 18 -6.722 0.530 4.539 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.303 -0.205 5.788 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.034 -0.672 7.785 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.306 -1.546 6.452 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.262 0.541 6.139 1.00 0.00 H new ATOM 214 N GLY A 19 -7.450 2.495 6.212 1.00 0.00 N ATOM 215 CA GLY A 19 -7.508 3.875 6.657 1.00 0.00 C ATOM 216 C GLY A 19 -6.611 4.137 7.851 1.00 0.00 C ATOM 217 O GLY A 19 -7.090 4.292 8.974 1.00 0.00 O ATOM 0 H GLY A 19 -6.568 2.221 5.779 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.216 4.531 5.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.536 4.127 6.917 1.00 0.00 H new ATOM 221 N LYS A 20 -5.305 4.184 7.609 1.00 0.00 N ATOM 222 CA LYS A 20 -4.338 4.428 8.672 1.00 0.00 C ATOM 223 C LYS A 20 -3.112 5.160 8.135 1.00 0.00 C ATOM 224 O LYS A 20 -2.362 4.619 7.323 1.00 0.00 O ATOM 225 CB LYS A 20 -3.915 3.107 9.318 1.00 0.00 C ATOM 226 CG LYS A 20 -4.833 2.658 10.441 1.00 0.00 C ATOM 227 CD LYS A 20 -4.688 1.171 10.719 1.00 0.00 C ATOM 228 CE LYS A 20 -5.494 0.750 11.938 1.00 0.00 C ATOM 229 NZ LYS A 20 -6.957 0.929 11.723 1.00 0.00 N ATOM 0 H LYS A 20 -4.892 4.056 6.685 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.814 5.057 9.424 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.885 2.331 8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.902 3.211 9.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.606 3.222 11.346 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.867 2.881 10.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.019 0.603 9.849 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.637 0.930 10.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.286 -0.295 12.168 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.179 1.336 12.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.477 0.538 12.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.173 1.942 11.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.244 0.432 10.855 1.00 0.00 H new ATOM 243 N ASN A 21 -2.914 6.391 8.595 1.00 0.00 N ATOM 244 CA ASN A 21 -1.778 7.195 8.161 1.00 0.00 C ATOM 245 C ASN A 21 -0.572 6.969 9.069 1.00 0.00 C ATOM 246 O ASN A 21 -0.688 6.357 10.131 1.00 0.00 O ATOM 247 CB ASN A 21 -2.151 8.679 8.151 1.00 0.00 C ATOM 248 CG ASN A 21 -3.090 9.031 7.014 1.00 0.00 C ATOM 249 OD1 ASN A 21 -4.288 8.459 7.037 1.00 0.00 O flip ATOM 250 ND2 ASN A 21 -2.742 9.809 6.125 1.00 0.00 N flip ATOM 0 H ASN A 21 -3.525 6.853 9.268 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.512 6.887 7.150 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.620 8.939 9.100 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.244 9.278 8.069 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.811 10.226 6.147 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.385 10.037 5.366 1.00 0.00 H new ATOM 257 N PHE A 22 0.584 7.467 8.643 1.00 0.00 N ATOM 258 CA PHE A 22 1.811 7.319 9.416 1.00 0.00 C ATOM 259 C PHE A 22 2.839 8.372 9.012 1.00 0.00 C ATOM 260 O PHE A 22 2.948 8.731 7.841 1.00 0.00 O ATOM 261 CB PHE A 22 2.396 5.918 9.222 1.00 0.00 C ATOM 262 CG PHE A 22 1.378 4.821 9.347 1.00 0.00 C ATOM 263 CD1 PHE A 22 0.933 4.409 10.593 1.00 0.00 C ATOM 264 CD2 PHE A 22 0.865 4.201 8.218 1.00 0.00 C ATOM 265 CE1 PHE A 22 -0.003 3.399 10.711 1.00 0.00 C ATOM 266 CE2 PHE A 22 -0.071 3.191 8.330 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.507 2.790 9.578 1.00 0.00 C ATOM 0 H PHE A 22 0.697 7.977 7.767 1.00 0.00 H new ATOM 0 HA PHE A 22 1.566 7.460 10.469 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.862 5.860 8.238 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.184 5.757 9.958 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.322 4.883 11.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.201 4.511 7.240 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.340 3.086 11.688 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.462 2.715 7.443 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.240 2.002 9.668 1.00 0.00 H new ATOM 277 N GLY A 23 3.591 8.863 9.993 1.00 0.00 N ATOM 278 CA GLY A 23 4.599 9.870 9.720 1.00 0.00 C ATOM 279 C GLY A 23 5.984 9.275 9.555 1.00 0.00 C ATOM 280 O GLY A 23 6.984 9.990 9.607 1.00 0.00 O ATOM 0 H GLY A 23 3.520 8.581 10.971 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.330 10.413 8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.613 10.595 10.534 1.00 0.00 H new ATOM 284 N ARG A 24 6.042 7.962 9.358 1.00 0.00 N ATOM 285 CA ARG A 24 7.314 7.271 9.188 1.00 0.00 C ATOM 286 C ARG A 24 7.212 6.204 8.101 1.00 0.00 C ATOM 287 O ARG A 24 6.315 5.361 8.126 1.00 0.00 O ATOM 288 CB ARG A 24 7.751 6.630 10.506 1.00 0.00 C ATOM 289 CG ARG A 24 8.095 7.639 11.589 1.00 0.00 C ATOM 290 CD ARG A 24 6.872 8.014 12.411 1.00 0.00 C ATOM 291 NE ARG A 24 6.695 7.132 13.562 1.00 0.00 N ATOM 292 CZ ARG A 24 7.315 7.306 14.723 1.00 0.00 C ATOM 293 NH1 ARG A 24 8.148 8.325 14.888 1.00 0.00 N ATOM 294 NH2 ARG A 24 7.102 6.461 15.724 1.00 0.00 N ATOM 0 H ARG A 24 5.223 7.356 9.312 1.00 0.00 H new ATOM 0 HA ARG A 24 8.060 8.006 8.884 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.953 5.981 10.866 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.619 5.997 10.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.861 7.224 12.244 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.516 8.535 11.133 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.968 9.044 12.755 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.984 7.970 11.781 1.00 0.00 H new ATOM 0 HE ARG A 24 6.060 6.339 13.469 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.314 8.978 14.122 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.623 8.456 15.781 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.461 5.677 15.602 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.579 6.596 16.615 1.00 0.00 H new ATOM 308 N HIS A 25 8.137 6.248 7.147 1.00 0.00 N ATOM 309 CA HIS A 25 8.151 5.286 6.051 1.00 0.00 C ATOM 310 C HIS A 25 7.974 3.864 6.574 1.00 0.00 C ATOM 311 O HIS A 25 6.962 3.215 6.309 1.00 0.00 O ATOM 312 CB HIS A 25 9.459 5.394 5.267 1.00 0.00 C ATOM 313 CG HIS A 25 9.597 4.364 4.188 1.00 0.00 C ATOM 314 ND1 HIS A 25 8.960 4.461 2.969 1.00 0.00 N ATOM 315 CD2 HIS A 25 10.306 3.212 4.149 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.270 3.412 2.228 1.00 0.00 C ATOM 317 NE2 HIS A 25 10.086 2.639 2.921 1.00 0.00 N ATOM 0 H HIS A 25 8.886 6.939 7.111 1.00 0.00 H new ATOM 0 HA HIS A 25 7.318 5.516 5.387 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.525 6.386 4.821 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.296 5.299 5.958 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.929 2.817 4.938 1.00 0.00 H new ATOM 0 HE1 HIS A 25 8.916 3.219 1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 25 10.488 1.759 2.597 1.00 0.00 H new ATOM 325 N SER A 26 8.965 3.384 7.319 1.00 0.00 N ATOM 326 CA SER A 26 8.921 2.038 7.876 1.00 0.00 C ATOM 327 C SER A 26 7.526 1.713 8.402 1.00 0.00 C ATOM 328 O SER A 26 6.921 0.713 8.014 1.00 0.00 O ATOM 329 CB SER A 26 9.948 1.894 9.000 1.00 0.00 C ATOM 330 OG SER A 26 9.757 2.883 9.996 1.00 0.00 O ATOM 0 H SER A 26 9.809 3.908 7.551 1.00 0.00 H new ATOM 0 HA SER A 26 9.164 1.334 7.080 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.866 0.903 9.447 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.954 1.976 8.590 1.00 0.00 H new ATOM 0 HG SER A 26 10.425 2.768 10.704 1.00 0.00 H new ATOM 336 N HIS A 27 7.021 2.565 9.288 1.00 0.00 N ATOM 337 CA HIS A 27 5.697 2.371 9.867 1.00 0.00 C ATOM 338 C HIS A 27 4.682 1.999 8.791 1.00 0.00 C ATOM 339 O HIS A 27 3.855 1.106 8.984 1.00 0.00 O ATOM 340 CB HIS A 27 5.244 3.637 10.596 1.00 0.00 C ATOM 341 CG HIS A 27 5.692 3.699 12.024 1.00 0.00 C ATOM 342 ND1 HIS A 27 4.821 3.623 13.089 1.00 0.00 N ATOM 343 CD2 HIS A 27 6.929 3.828 12.559 1.00 0.00 C ATOM 344 CE1 HIS A 27 5.501 3.705 14.219 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.783 3.829 13.924 1.00 0.00 N ATOM 0 H HIS A 27 7.509 3.397 9.621 1.00 0.00 H new ATOM 0 HA HIS A 27 5.758 1.551 10.583 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.627 4.509 10.065 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.156 3.696 10.562 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.857 3.914 12.014 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.081 3.676 15.213 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.541 3.912 14.601 1.00 0.00 H new ATOM 353 N LEU A 28 4.749 2.688 7.657 1.00 0.00 N ATOM 354 CA LEU A 28 3.835 2.431 6.550 1.00 0.00 C ATOM 355 C LEU A 28 4.091 1.056 5.942 1.00 0.00 C ATOM 356 O LEU A 28 3.155 0.298 5.683 1.00 0.00 O ATOM 357 CB LEU A 28 3.986 3.511 5.477 1.00 0.00 C ATOM 358 CG LEU A 28 3.226 3.272 4.172 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.736 3.503 4.373 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.763 4.172 3.069 1.00 0.00 C ATOM 0 H LEU A 28 5.427 3.429 7.480 1.00 0.00 H new ATOM 0 HA LEU A 28 2.817 2.453 6.939 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.656 4.461 5.897 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.045 3.617 5.243 1.00 0.00 H new ATOM 0 HG LEU A 28 3.375 2.235 3.871 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.211 3.328 3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.360 2.817 5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.568 4.530 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.210 3.988 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.645 5.215 3.361 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.819 3.958 2.907 1.00 0.00 H new ATOM 372 N ILE A 29 5.362 0.740 5.719 1.00 0.00 N ATOM 373 CA ILE A 29 5.739 -0.546 5.144 1.00 0.00 C ATOM 374 C ILE A 29 5.259 -1.700 6.018 1.00 0.00 C ATOM 375 O ILE A 29 4.687 -2.670 5.521 1.00 0.00 O ATOM 376 CB ILE A 29 7.265 -0.655 4.962 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.753 0.376 3.942 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.647 -2.062 4.527 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.260 0.114 2.536 1.00 0.00 C ATOM 0 H ILE A 29 6.148 1.356 5.927 1.00 0.00 H new ATOM 0 HA ILE A 29 5.259 -0.609 4.167 1.00 0.00 H new ATOM 0 HB ILE A 29 7.747 -0.449 5.918 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.426 1.368 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.843 0.386 3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.728 -2.123 4.402 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.328 -2.777 5.286 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.159 -2.295 3.581 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.644 0.883 1.866 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.610 -0.864 2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.170 0.133 2.523 1.00 0.00 H new ATOM 391 N GLU A 30 5.495 -1.587 7.321 1.00 0.00 N ATOM 392 CA GLU A 30 5.085 -2.621 8.263 1.00 0.00 C ATOM 393 C GLU A 30 3.565 -2.754 8.300 1.00 0.00 C ATOM 394 O GLU A 30 3.026 -3.860 8.265 1.00 0.00 O ATOM 395 CB GLU A 30 5.614 -2.305 9.664 1.00 0.00 C ATOM 396 CG GLU A 30 5.101 -3.251 10.736 1.00 0.00 C ATOM 397 CD GLU A 30 5.916 -3.183 12.013 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.118 -2.855 11.933 1.00 0.00 O ATOM 399 OE2 GLU A 30 5.351 -3.459 13.092 1.00 0.00 O ATOM 0 H GLU A 30 5.968 -0.790 7.748 1.00 0.00 H new ATOM 0 HA GLU A 30 5.507 -3.568 7.928 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.703 -2.343 9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.334 -1.285 9.927 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.062 -3.011 10.960 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.117 -4.271 10.353 1.00 0.00 H new ATOM 406 N HIS A 31 2.880 -1.617 8.370 1.00 0.00 N ATOM 407 CA HIS A 31 1.422 -1.604 8.411 1.00 0.00 C ATOM 408 C HIS A 31 0.838 -2.318 7.195 1.00 0.00 C ATOM 409 O HIS A 31 -0.016 -3.195 7.328 1.00 0.00 O ATOM 410 CB HIS A 31 0.904 -0.167 8.470 1.00 0.00 C ATOM 411 CG HIS A 31 -0.543 -0.036 8.108 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.566 -0.451 8.933 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.136 0.470 7.001 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.726 -0.208 8.350 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.493 0.351 7.176 1.00 0.00 N ATOM 0 H HIS A 31 3.311 -0.693 8.400 1.00 0.00 H new ATOM 0 HA HIS A 31 1.104 -2.133 9.309 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.055 0.224 9.476 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.496 0.452 7.796 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.446 -0.879 9.851 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.635 0.889 6.141 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.699 -0.429 8.763 1.00 0.00 H new ATOM 423 N LEU A 32 1.303 -1.935 6.011 1.00 0.00 N ATOM 424 CA LEU A 32 0.827 -2.537 4.771 1.00 0.00 C ATOM 425 C LEU A 32 0.808 -4.059 4.877 1.00 0.00 C ATOM 426 O LEU A 32 -0.155 -4.709 4.468 1.00 0.00 O ATOM 427 CB LEU A 32 1.711 -2.107 3.599 1.00 0.00 C ATOM 428 CG LEU A 32 1.342 -0.783 2.930 1.00 0.00 C ATOM 429 CD1 LEU A 32 2.472 -0.305 2.033 1.00 0.00 C ATOM 430 CD2 LEU A 32 0.053 -0.929 2.135 1.00 0.00 C ATOM 0 H LEU A 32 2.009 -1.210 5.884 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.191 -2.190 4.596 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.740 -2.038 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.685 -2.892 2.843 1.00 0.00 H new ATOM 0 HG LEU A 32 1.183 -0.036 3.708 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.191 0.639 1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.373 -0.161 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.663 -1.050 1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.195 0.023 1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.184 -1.690 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.755 -1.225 2.804 1.00 0.00 H new ATOM 442 N LYS A 33 1.877 -4.622 5.430 1.00 0.00 N ATOM 443 CA LYS A 33 1.983 -6.067 5.594 1.00 0.00 C ATOM 444 C LYS A 33 0.709 -6.640 6.205 1.00 0.00 C ATOM 445 O LYS A 33 0.131 -7.592 5.680 1.00 0.00 O ATOM 446 CB LYS A 33 3.185 -6.414 6.475 1.00 0.00 C ATOM 447 CG LYS A 33 4.509 -5.916 5.922 1.00 0.00 C ATOM 448 CD LYS A 33 5.656 -6.835 6.307 1.00 0.00 C ATOM 449 CE LYS A 33 7.004 -6.214 5.978 1.00 0.00 C ATOM 450 NZ LYS A 33 8.079 -6.707 6.883 1.00 0.00 N ATOM 0 H LYS A 33 2.683 -4.099 5.772 1.00 0.00 H new ATOM 0 HA LYS A 33 2.123 -6.510 4.608 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.032 -5.989 7.467 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.236 -7.496 6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.447 -5.845 4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.706 -4.911 6.296 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.606 -7.053 7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.554 -7.785 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.266 -6.442 4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.933 -5.129 6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.982 -6.260 6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.842 -6.467 7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.165 -7.739 6.790 1.00 0.00 H new ATOM 464 N ARG A 34 0.275 -6.054 7.316 1.00 0.00 N ATOM 465 CA ARG A 34 -0.931 -6.507 7.998 1.00 0.00 C ATOM 466 C ARG A 34 -2.013 -6.889 6.992 1.00 0.00 C ATOM 467 O ARG A 34 -2.876 -7.720 7.278 1.00 0.00 O ATOM 468 CB ARG A 34 -1.453 -5.416 8.935 1.00 0.00 C ATOM 469 CG ARG A 34 -0.531 -5.128 10.108 1.00 0.00 C ATOM 470 CD ARG A 34 -0.647 -6.196 11.184 1.00 0.00 C ATOM 471 NE ARG A 34 0.077 -7.414 10.828 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.142 -8.593 11.398 1.00 0.00 C ATOM 473 NH1 ARG A 34 -1.061 -8.713 12.347 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.557 -9.655 11.020 1.00 0.00 N ATOM 0 H ARG A 34 0.741 -5.264 7.763 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.677 -7.389 8.585 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.599 -4.499 8.365 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.430 -5.713 9.316 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.500 -5.074 9.757 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.774 -4.154 10.533 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.259 -5.806 12.125 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.698 -6.434 11.347 1.00 0.00 H new ATOM 0 HE ARG A 34 0.790 -7.355 10.101 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.601 -7.899 12.640 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.228 -9.620 12.784 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.264 -9.567 10.290 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.387 -10.560 11.459 1.00 0.00 H new ATOM 488 N HIS A 35 -1.962 -6.276 5.814 1.00 0.00 N ATOM 489 CA HIS A 35 -2.937 -6.552 4.765 1.00 0.00 C ATOM 490 C HIS A 35 -2.473 -7.705 3.881 1.00 0.00 C ATOM 491 O HIS A 35 -2.674 -7.689 2.666 1.00 0.00 O ATOM 492 CB HIS A 35 -3.171 -5.303 3.915 1.00 0.00 C ATOM 493 CG HIS A 35 -3.387 -4.060 4.723 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.142 -4.035 5.877 1.00 0.00 N ATOM 495 CD2 HIS A 35 -2.941 -2.796 4.538 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.152 -2.808 6.366 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.430 -2.037 5.573 1.00 0.00 N ATOM 0 H HIS A 35 -1.256 -5.585 5.562 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.875 -6.838 5.241 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.314 -5.155 3.258 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.039 -5.466 3.276 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.317 -2.449 3.728 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.664 -2.489 7.262 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.263 -1.040 5.707 1.00 0.00 H new