USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 Single : A 15 LYS NZ :NH3+ -170:sc= 0.101 (180deg=0.0254) USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 1.21 (180deg=0.762) USER MOD Single : A 19 THR OG1 : rot 171:sc= 0.893 USER MOD Single : A 20 TYR OH : rot 165:sc=-0.00282 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0602 K(o=-0.06,f=-6.7!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0603 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.319 X(o=-0.32,f=0.07) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.020 -6.682 -0.947 1.00 25.00 N ATOM 132 CA ASP A 10 -2.122 -6.273 -2.019 1.00 25.00 C ATOM 133 C ASP A 10 -0.886 -5.604 -1.423 1.00 25.00 C ATOM 134 O ASP A 10 -0.763 -4.378 -1.466 1.00 25.00 O ATOM 135 CB ASP A 10 -2.852 -5.306 -2.955 1.00 25.00 C ATOM 136 CG ASP A 10 -2.064 -5.000 -4.195 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.718 -6.056 -4.863 1.00 25.00 O ATOM 138 OD2 ASP A 10 -1.786 -3.889 -4.542 1.00 25.00 O ATOM 0 HA ASP A 10 -1.808 -7.147 -2.589 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.814 -5.735 -3.236 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.060 -4.378 -2.423 1.00 25.00 H new ATOM 143 N PRO A 11 0.013 -6.392 -0.807 1.00 25.00 N ATOM 144 CA PRO A 11 1.118 -5.720 -0.125 1.00 25.00 C ATOM 145 C PRO A 11 2.045 -4.979 -1.059 1.00 25.00 C ATOM 146 O PRO A 11 2.446 -5.482 -2.112 1.00 25.00 O ATOM 147 CB PRO A 11 1.836 -6.863 0.594 1.00 25.00 C ATOM 148 CG PRO A 11 1.478 -8.084 -0.177 1.00 25.00 C ATOM 149 CD PRO A 11 0.061 -7.847 -0.600 1.00 25.00 C ATOM 0 HA PRO A 11 0.761 -4.939 0.546 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.915 -6.706 0.607 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.513 -6.942 1.632 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.134 -8.219 -1.037 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.566 -8.982 0.435 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.184 -8.392 -1.512 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.647 -8.169 0.164 1.00 25.00 H new ATOM 157 N VAL A 12 2.363 -3.762 -0.661 1.00 25.00 N ATOM 158 CA VAL A 12 3.246 -2.887 -1.414 1.00 25.00 C ATOM 159 C VAL A 12 4.090 -2.157 -0.388 1.00 25.00 C ATOM 160 O VAL A 12 3.734 -2.102 0.791 1.00 25.00 O ATOM 161 CB VAL A 12 2.451 -1.863 -2.285 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.724 -2.577 -3.436 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.432 -1.090 -1.439 1.00 25.00 C ATOM 0 H VAL A 12 2.013 -3.347 0.203 1.00 25.00 H new ATOM 0 HA VAL A 12 3.854 -3.469 -2.107 1.00 25.00 H new ATOM 0 HB VAL A 12 3.171 -1.157 -2.698 1.00 25.00 H new ATOM 0 HG11 VAL A 12 1.177 -1.845 -4.030 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.453 -3.085 -4.067 1.00 25.00 H new ATOM 0 HG13 VAL A 12 1.026 -3.308 -3.028 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.894 -0.385 -2.072 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.725 -1.789 -0.992 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.952 -0.546 -0.650 1.00 25.00 H new ATOM 173 N CYS A 13 5.202 -1.596 -0.821 1.00 25.00 N ATOM 174 CA CYS A 13 6.100 -0.889 0.076 1.00 25.00 C ATOM 175 C CYS A 13 6.404 0.481 -0.508 1.00 25.00 C ATOM 176 O CYS A 13 6.812 0.606 -1.675 1.00 25.00 O ATOM 177 CB CYS A 13 7.367 -1.706 0.247 1.00 25.00 C ATOM 178 SG CYS A 13 8.608 -0.952 1.335 1.00 25.00 S ATOM 0 H CYS A 13 5.508 -1.616 -1.794 1.00 25.00 H new ATOM 0 HA CYS A 13 5.641 -0.753 1.055 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.102 -2.686 0.644 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.814 -1.870 -0.734 1.00 25.00 H new ATOM 183 N GLY A 14 6.154 1.514 0.280 1.00 25.00 N ATOM 184 CA GLY A 14 6.306 2.876 -0.198 1.00 25.00 C ATOM 185 C GLY A 14 7.729 3.387 -0.163 1.00 25.00 C ATOM 186 O GLY A 14 8.631 2.742 0.362 1.00 25.00 O ATOM 0 H GLY A 14 5.846 1.435 1.249 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.935 2.934 -1.221 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.680 3.534 0.405 1.00 25.00 H new ATOM 190 N LYS A 15 7.927 4.591 -0.681 1.00 25.00 N ATOM 191 CA LYS A 15 9.244 5.249 -0.679 1.00 25.00 C ATOM 192 C LYS A 15 9.707 5.625 0.727 1.00 25.00 C ATOM 193 O LYS A 15 10.865 5.925 0.940 1.00 25.00 O ATOM 194 CB LYS A 15 9.207 6.494 -1.574 1.00 25.00 C ATOM 195 CG LYS A 15 9.118 6.134 -3.047 1.00 25.00 C ATOM 196 CD LYS A 15 9.150 7.344 -3.961 1.00 25.00 C ATOM 197 CE LYS A 15 9.084 6.901 -5.429 1.00 25.00 C ATOM 198 NZ LYS A 15 10.298 6.095 -5.836 1.00 25.00 N ATOM 0 H LYS A 15 7.188 5.145 -1.115 1.00 25.00 H new ATOM 0 HA LYS A 15 9.965 4.533 -1.072 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.352 7.112 -1.300 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.102 7.092 -1.400 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.945 5.471 -3.303 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.197 5.578 -3.223 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.312 8.002 -3.734 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.061 7.916 -3.787 1.00 25.00 H new ATOM 0 HE2 LYS A 15 8.185 6.306 -5.587 1.00 25.00 H new ATOM 0 HE3 LYS A 15 9.002 7.780 -6.069 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 10.296 5.962 -6.867 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.161 6.601 -5.554 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.272 5.167 -5.367 1.00 25.00 H new ATOM 212 N ASP A 16 8.802 5.550 1.691 1.00 25.00 N ATOM 213 CA ASP A 16 9.135 5.808 3.094 1.00 25.00 C ATOM 214 C ASP A 16 9.534 4.501 3.801 1.00 25.00 C ATOM 215 O ASP A 16 9.660 4.462 5.015 1.00 25.00 O ATOM 216 CB ASP A 16 7.931 6.452 3.798 1.00 25.00 C ATOM 217 CG ASP A 16 8.255 6.955 5.179 1.00 25.00 C ATOM 218 OD1 ASP A 16 9.290 7.734 5.227 1.00 25.00 O ATOM 219 OD2 ASP A 16 7.601 6.679 6.148 1.00 25.00 O ATOM 0 H ASP A 16 7.823 5.311 1.531 1.00 25.00 H new ATOM 0 HA ASP A 16 9.983 6.492 3.139 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.564 7.281 3.193 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.123 5.723 3.863 1.00 25.00 H new ATOM 224 N GLY A 17 9.695 3.427 3.034 1.00 25.00 N ATOM 225 CA GLY A 17 10.118 2.142 3.584 1.00 25.00 C ATOM 226 C GLY A 17 9.014 1.331 4.236 1.00 25.00 C ATOM 227 O GLY A 17 9.149 0.134 4.439 1.00 25.00 O ATOM 0 H GLY A 17 9.538 3.421 2.026 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.560 1.549 2.784 1.00 25.00 H new ATOM 0 HA3 GLY A 17 10.902 2.319 4.320 1.00 25.00 H new ATOM 231 N LYS A 18 7.917 1.987 4.579 1.00 25.00 N ATOM 232 CA LYS A 18 6.807 1.321 5.254 1.00 25.00 C ATOM 233 C LYS A 18 6.025 0.410 4.318 1.00 25.00 C ATOM 234 O LYS A 18 5.747 0.760 3.162 1.00 25.00 O ATOM 235 CB LYS A 18 5.874 2.366 5.870 1.00 25.00 C ATOM 236 CG LYS A 18 6.516 3.106 7.039 1.00 25.00 C ATOM 237 CD LYS A 18 5.584 4.163 7.617 1.00 25.00 C ATOM 238 CE LYS A 18 6.163 4.774 8.900 1.00 25.00 C ATOM 239 NZ LYS A 18 7.505 5.422 8.678 1.00 25.00 N ATOM 0 H LYS A 18 7.768 2.981 4.402 1.00 25.00 H new ATOM 0 HA LYS A 18 7.229 0.693 6.038 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.584 3.085 5.104 1.00 25.00 H new ATOM 0 HB3 LYS A 18 4.961 1.877 6.211 1.00 25.00 H new ATOM 0 HG2 LYS A 18 6.784 2.392 7.818 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.441 3.578 6.707 1.00 25.00 H new ATOM 0 HD2 LYS A 18 5.419 4.949 6.879 1.00 25.00 H new ATOM 0 HD3 LYS A 18 4.612 3.717 7.830 1.00 25.00 H new ATOM 0 HE2 LYS A 18 5.466 5.515 9.292 1.00 25.00 H new ATOM 0 HE3 LYS A 18 6.260 3.996 9.657 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 7.668 6.143 9.410 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 8.252 4.700 8.731 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 7.523 5.871 7.740 1.00 25.00 H new ATOM 253 N THR A 19 5.655 -0.741 4.851 1.00 25.00 N ATOM 254 CA THR A 19 4.828 -1.720 4.158 1.00 25.00 C ATOM 255 C THR A 19 3.366 -1.368 4.372 1.00 25.00 C ATOM 256 O THR A 19 2.947 -1.111 5.497 1.00 25.00 O ATOM 257 CB THR A 19 5.066 -3.129 4.746 1.00 25.00 C ATOM 258 OG1 THR A 19 6.437 -3.483 4.561 1.00 25.00 O ATOM 259 CG2 THR A 19 4.207 -4.175 4.068 1.00 25.00 C ATOM 0 H THR A 19 5.924 -1.029 5.792 1.00 25.00 H new ATOM 0 HA THR A 19 5.084 -1.711 3.099 1.00 25.00 H new ATOM 0 HB THR A 19 4.803 -3.099 5.803 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.633 -4.305 5.058 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.405 -5.151 4.511 1.00 25.00 H new ATOM 0 HG22 THR A 19 3.155 -3.923 4.200 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.442 -4.205 3.004 1.00 25.00 H new ATOM 267 N TYR A 20 2.592 -1.368 3.300 1.00 25.00 N ATOM 268 CA TYR A 20 1.158 -1.130 3.377 1.00 25.00 C ATOM 269 C TYR A 20 0.445 -2.399 2.945 1.00 25.00 C ATOM 270 O TYR A 20 0.869 -3.057 1.998 1.00 25.00 O ATOM 271 CB TYR A 20 0.798 0.065 2.505 1.00 25.00 C ATOM 272 CG TYR A 20 1.417 1.331 3.044 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.740 2.105 4.003 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.699 1.747 2.630 1.00 25.00 C ATOM 275 CE1 TYR A 20 1.336 3.270 4.551 1.00 25.00 C ATOM 276 CE2 TYR A 20 3.298 2.913 3.173 1.00 25.00 C ATOM 277 CZ TYR A 20 2.612 3.659 4.131 1.00 25.00 C ATOM 278 OH TYR A 20 3.200 4.773 4.673 1.00 25.00 O ATOM 0 H TYR A 20 2.937 -1.532 2.354 1.00 25.00 H new ATOM 0 HA TYR A 20 0.846 -0.891 4.394 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.142 -0.107 1.485 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.286 0.175 2.461 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.247 1.809 4.327 1.00 25.00 H new ATOM 0 HD2 TYR A 20 3.233 1.170 1.889 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.807 3.854 5.289 1.00 25.00 H new ATOM 0 HE2 TYR A 20 4.280 3.221 2.846 1.00 25.00 H new ATOM 0 HH TYR A 20 4.157 4.773 4.463 1.00 25.00 H new ATOM 288 N SER A 21 -0.603 -2.768 3.674 1.00 25.00 N ATOM 289 CA SER A 21 -1.299 -4.034 3.440 1.00 25.00 C ATOM 290 C SER A 21 -1.925 -4.113 2.056 1.00 25.00 C ATOM 291 O SER A 21 -1.773 -5.104 1.356 1.00 25.00 O ATOM 292 CB SER A 21 -2.383 -4.219 4.497 1.00 25.00 C ATOM 293 OG SER A 21 -1.861 -3.921 5.781 1.00 25.00 O ATOM 0 H SER A 21 -0.992 -2.209 4.434 1.00 25.00 H new ATOM 0 HA SER A 21 -0.556 -4.829 3.506 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.230 -3.569 4.279 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.754 -5.244 4.475 1.00 25.00 H new ATOM 0 HG SER A 21 -2.562 -4.040 6.455 1.00 25.00 H new ATOM 299 N ASN A 22 -2.701 -3.103 1.697 1.00 25.00 N ATOM 300 CA ASN A 22 -3.163 -2.933 0.323 1.00 25.00 C ATOM 301 C ASN A 22 -2.557 -1.667 -0.296 1.00 25.00 C ATOM 302 O ASN A 22 -2.035 -0.794 0.413 1.00 25.00 O ATOM 303 CB ASN A 22 -4.696 -2.981 0.223 1.00 25.00 C ATOM 304 CG ASN A 22 -5.374 -1.964 1.087 1.00 25.00 C ATOM 305 OD1 ASN A 22 -4.766 -1.018 1.536 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.641 -2.146 1.312 1.00 25.00 N ATOM 0 H ASN A 22 -3.028 -2.382 2.341 1.00 25.00 H new ATOM 0 HA ASN A 22 -2.807 -3.778 -0.266 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -4.991 -2.822 -0.814 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.041 -3.976 0.504 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.158 -1.479 1.885 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.118 -2.956 0.916 1.00 25.00 H new ATOM 313 N LEU A 23 -2.739 -1.516 -1.600 1.00 25.00 N ATOM 314 CA LEU A 23 -2.361 -0.292 -2.306 1.00 25.00 C ATOM 315 C LEU A 23 -3.185 0.899 -1.803 1.00 25.00 C ATOM 316 O LEU A 23 -2.745 2.041 -1.856 1.00 25.00 O ATOM 317 CB LEU A 23 -2.596 -0.487 -3.811 1.00 25.00 C ATOM 318 CG LEU A 23 -2.127 0.638 -4.751 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.608 0.806 -4.715 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.572 0.320 -6.176 1.00 25.00 C ATOM 0 H LEU A 23 -3.150 -2.232 -2.199 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.308 -0.084 -2.118 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.098 -1.408 -4.113 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.664 -0.635 -3.969 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.575 1.573 -4.414 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.315 1.609 -5.391 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.293 1.052 -3.701 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.132 -0.123 -5.027 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.242 1.114 -6.846 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.133 -0.627 -6.492 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.659 0.245 -6.210 1.00 25.00 H new ATOM 332 N CYS A 24 -4.371 0.624 -1.280 1.00 25.00 N ATOM 333 CA CYS A 24 -5.237 1.677 -0.764 1.00 25.00 C ATOM 334 C CYS A 24 -4.589 2.431 0.395 1.00 25.00 C ATOM 335 O CYS A 24 -4.595 3.649 0.413 1.00 25.00 O ATOM 336 CB CYS A 24 -6.561 1.080 -0.299 1.00 25.00 C ATOM 337 SG CYS A 24 -7.293 -0.056 -1.514 1.00 25.00 S ATOM 0 H CYS A 24 -4.756 -0.317 -1.201 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.409 2.385 -1.575 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.404 0.548 0.639 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.265 1.887 -0.094 1.00 25.00 H new ATOM 0 HG CYS A 24 -8.413 -0.525 -1.050 1.00 25.00 H new ATOM 342 N TRP A 25 -4.005 1.721 1.351 1.00 25.00 N ATOM 343 CA TRP A 25 -3.361 2.387 2.483 1.00 25.00 C ATOM 344 C TRP A 25 -2.089 3.105 2.049 1.00 25.00 C ATOM 345 O TRP A 25 -1.739 4.129 2.617 1.00 25.00 O ATOM 346 CB TRP A 25 -3.054 1.400 3.613 1.00 25.00 C ATOM 347 CG TRP A 25 -4.295 0.825 4.258 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.588 -0.486 4.453 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.420 1.551 4.806 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.798 -0.648 5.061 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.348 0.581 5.290 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.738 2.920 4.940 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.575 0.940 5.884 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -6.974 3.286 5.534 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.879 2.286 6.002 1.00 25.00 C ATOM 0 H TRP A 25 -3.962 0.702 1.370 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.064 3.129 2.862 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.447 0.585 3.219 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.457 1.903 4.374 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.942 -1.301 4.162 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -6.223 -1.542 5.305 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.050 3.678 4.595 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.261 0.184 6.238 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.232 4.330 5.633 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.814 2.583 6.454 1.00 25.00 H new ATOM 366 N LEU A 26 -1.438 2.611 1.005 1.00 25.00 N ATOM 367 CA LEU A 26 -0.266 3.293 0.449 1.00 25.00 C ATOM 368 C LEU A 26 -0.713 4.651 -0.112 1.00 25.00 C ATOM 369 O LEU A 26 -0.098 5.690 0.153 1.00 25.00 O ATOM 370 CB LEU A 26 0.368 2.404 -0.642 1.00 25.00 C ATOM 371 CG LEU A 26 1.616 2.842 -1.435 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.245 3.747 -2.606 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.650 3.510 -0.558 1.00 25.00 C ATOM 0 H LEU A 26 -1.695 1.748 0.526 1.00 25.00 H new ATOM 0 HA LEU A 26 0.488 3.467 1.217 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.615 1.454 -0.168 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.413 2.201 -1.374 1.00 25.00 H new ATOM 0 HG LEU A 26 2.063 1.930 -1.832 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.149 4.037 -3.143 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.577 3.212 -3.282 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.744 4.640 -2.231 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.509 3.799 -1.164 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.217 4.397 -0.096 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.971 2.816 0.219 1.00 25.00 H new ATOM 385 N ASN A 27 -1.819 4.637 -0.844 1.00 25.00 N ATOM 386 CA ASN A 27 -2.381 5.855 -1.421 1.00 25.00 C ATOM 387 C ASN A 27 -2.882 6.815 -0.342 1.00 25.00 C ATOM 388 O ASN A 27 -2.640 8.008 -0.425 1.00 25.00 O ATOM 389 CB ASN A 27 -3.535 5.495 -2.361 1.00 25.00 C ATOM 390 CG ASN A 27 -4.278 6.711 -2.852 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.386 6.976 -2.427 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.681 7.443 -3.752 1.00 25.00 N ATOM 0 H ASN A 27 -2.349 3.791 -1.054 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.588 6.357 -1.975 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.145 4.942 -3.215 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.229 4.833 -1.843 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -4.144 8.272 -4.125 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.751 7.187 -4.083 1.00 25.00 H new ATOM 399 N GLU A 28 -3.547 6.286 0.676 1.00 25.00 N ATOM 400 CA GLU A 28 -4.064 7.107 1.776 1.00 25.00 C ATOM 401 C GLU A 28 -2.931 7.779 2.551 1.00 25.00 C ATOM 402 O GLU A 28 -3.080 8.893 3.036 1.00 25.00 O ATOM 403 CB GLU A 28 -4.882 6.243 2.743 1.00 25.00 C ATOM 404 CG GLU A 28 -6.236 5.792 2.193 1.00 25.00 C ATOM 405 CD GLU A 28 -7.347 6.739 2.546 1.00 25.00 C ATOM 406 OE1 GLU A 28 -7.235 7.898 2.003 1.00 25.00 O ATOM 407 OE2 GLU A 28 -8.265 6.450 3.258 1.00 25.00 O ATOM 0 H GLU A 28 -3.744 5.290 0.768 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.697 7.879 1.338 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.298 5.361 3.006 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.045 6.804 3.663 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.172 5.701 1.109 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.470 4.801 2.582 1.00 25.00 H new ATOM 414 N ALA A 29 -1.797 7.101 2.655 1.00 25.00 N ATOM 415 CA ALA A 29 -0.636 7.651 3.348 1.00 25.00 C ATOM 416 C ALA A 29 0.107 8.670 2.471 1.00 25.00 C ATOM 417 O ALA A 29 0.961 9.407 2.956 1.00 25.00 O ATOM 418 CB ALA A 29 0.292 6.521 3.765 1.00 25.00 C ATOM 0 H ALA A 29 -1.654 6.168 2.269 1.00 25.00 H new ATOM 0 HA ALA A 29 -0.981 8.178 4.238 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.158 6.934 4.282 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.239 5.841 4.432 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.623 5.977 2.880 1.00 25.00 H new ATOM 424 N GLY A 30 -0.231 8.714 1.189 1.00 25.00 N ATOM 425 CA GLY A 30 0.322 9.720 0.292 1.00 25.00 C ATOM 426 C GLY A 30 1.758 9.471 -0.117 1.00 25.00 C ATOM 427 O GLY A 30 2.469 10.394 -0.512 1.00 25.00 O ATOM 0 H GLY A 30 -0.884 8.066 0.748 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.295 9.768 -0.605 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.258 10.695 0.776 1.00 25.00 H new ATOM 431 N VAL A 31 2.207 8.230 -0.019 1.00 25.00 N ATOM 432 CA VAL A 31 3.582 7.897 -0.364 1.00 25.00 C ATOM 433 C VAL A 31 3.614 7.311 -1.755 1.00 25.00 C ATOM 434 O VAL A 31 2.747 6.539 -2.132 1.00 25.00 O ATOM 435 CB VAL A 31 4.205 6.845 0.598 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.682 7.156 0.834 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.463 6.797 1.930 1.00 25.00 C ATOM 0 H VAL A 31 1.644 7.440 0.295 1.00 25.00 H new ATOM 0 HA VAL A 31 4.159 8.819 -0.291 1.00 25.00 H new ATOM 0 HB VAL A 31 4.113 5.867 0.126 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.107 6.413 1.509 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.216 7.131 -0.116 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.779 8.147 1.278 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.925 6.052 2.577 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.513 7.775 2.410 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.420 6.531 1.756 1.00 25.00 H new ATOM 447 N GLY A 32 4.654 7.629 -2.503 1.00 25.00 N ATOM 448 CA GLY A 32 4.843 6.983 -3.785 1.00 25.00 C ATOM 449 C GLY A 32 5.222 5.539 -3.526 1.00 25.00 C ATOM 450 O GLY A 32 5.866 5.238 -2.515 1.00 25.00 O ATOM 0 H GLY A 32 5.366 8.315 -2.252 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.930 7.038 -4.378 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.624 7.486 -4.355 1.00 25.00 H new ATOM 454 N LEU A 33 4.847 4.644 -4.423 1.00 25.00 N ATOM 455 CA LEU A 33 5.204 3.232 -4.307 1.00 25.00 C ATOM 456 C LEU A 33 6.680 3.085 -4.671 1.00 25.00 C ATOM 457 O LEU A 33 7.180 3.814 -5.531 1.00 25.00 O ATOM 458 CB LEU A 33 4.329 2.411 -5.268 1.00 25.00 C ATOM 459 CG LEU A 33 4.494 0.879 -5.243 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.135 0.227 -5.414 1.00 25.00 C ATOM 461 CD2 LEU A 33 5.431 0.381 -6.354 1.00 25.00 C ATOM 0 H LEU A 33 4.291 4.868 -5.248 1.00 25.00 H new ATOM 0 HA LEU A 33 5.039 2.870 -3.292 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.285 2.641 -5.053 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.529 2.755 -6.283 1.00 25.00 H new ATOM 0 HG LEU A 33 4.936 0.609 -4.284 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.247 -0.857 -5.397 1.00 25.00 H new ATOM 0 HD12 LEU A 33 2.478 0.537 -4.601 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.702 0.532 -6.367 1.00 25.00 H new ATOM 0 HD21 LEU A 33 5.518 -0.704 -6.298 1.00 25.00 H new ATOM 0 HD22 LEU A 33 5.025 0.663 -7.326 1.00 25.00 H new ATOM 0 HD23 LEU A 33 6.416 0.830 -6.228 1.00 25.00 H new ATOM 473 N ASP A 34 7.374 2.132 -4.060 1.00 25.00 N ATOM 474 CA ASP A 34 8.742 1.823 -4.479 1.00 25.00 C ATOM 475 C ASP A 34 8.965 0.343 -4.729 1.00 25.00 C ATOM 476 O ASP A 34 9.591 -0.013 -5.716 1.00 25.00 O ATOM 477 CB ASP A 34 9.767 2.324 -3.471 1.00 25.00 C ATOM 478 CG ASP A 34 11.070 2.690 -4.126 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.672 1.693 -4.700 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.495 3.812 -4.160 1.00 25.00 O ATOM 0 H ASP A 34 7.023 1.567 -3.286 1.00 25.00 H new ATOM 0 HA ASP A 34 8.880 2.348 -5.424 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.367 3.193 -2.949 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.943 1.554 -2.720 1.00 25.00 H new ATOM 485 N HIS A 35 8.534 -0.518 -3.818 1.00 25.00 N ATOM 486 CA HIS A 35 8.609 -1.962 -4.049 1.00 25.00 C ATOM 487 C HIS A 35 7.203 -2.532 -4.135 1.00 25.00 C ATOM 488 O HIS A 35 6.275 -1.978 -3.544 1.00 25.00 O ATOM 489 CB HIS A 35 9.430 -2.661 -2.964 1.00 25.00 C ATOM 490 CG HIS A 35 10.711 -1.955 -2.640 1.00 25.00 C ATOM 491 ND1 HIS A 35 11.815 -1.917 -3.498 1.00 25.00 N ATOM 492 CD2 HIS A 35 11.096 -1.236 -1.552 1.00 25.00 C ATOM 493 CE1 HIS A 35 12.781 -1.212 -2.918 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.369 -0.801 -1.748 1.00 25.00 N ATOM 0 H HIS A 35 8.132 -0.250 -2.920 1.00 25.00 H new ATOM 0 HA HIS A 35 9.122 -2.142 -4.994 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.829 -2.741 -2.058 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.656 -3.677 -3.287 1.00 25.00 H new ATOM 0 HD2 HIS A 35 10.491 -1.043 -0.678 1.00 25.00 H new ATOM 0 HE1 HIS A 35 13.752 -1.011 -3.346 1.00 25.00 H new ATOM 0 HE2 HIS A 35 12.914 -0.245 -1.089 1.00 25.00 H new ATOM 502 N GLU A 36 7.063 -3.667 -4.793 1.00 25.00 N ATOM 503 CA GLU A 36 5.825 -4.434 -4.751 1.00 25.00 C ATOM 504 C GLU A 36 6.137 -5.520 -3.738 1.00 25.00 C ATOM 505 O GLU A 36 7.289 -5.935 -3.638 1.00 25.00 O ATOM 506 CB GLU A 36 5.507 -5.039 -6.119 1.00 25.00 C ATOM 507 CG GLU A 36 5.160 -3.998 -7.177 1.00 25.00 C ATOM 508 CD GLU A 36 4.986 -4.602 -8.540 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.956 -5.383 -8.637 1.00 25.00 O ATOM 510 OE2 GLU A 36 5.734 -4.393 -9.447 1.00 25.00 O ATOM 0 H GLU A 36 7.795 -4.084 -5.368 1.00 25.00 H new ATOM 0 HA GLU A 36 4.954 -3.833 -4.488 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.364 -5.620 -6.459 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.673 -5.733 -6.016 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.242 -3.485 -6.890 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.948 -3.245 -7.214 1.00 25.00 H new ATOM 517 N GLY A 37 5.150 -5.942 -2.969 1.00 25.00 N ATOM 518 CA GLY A 37 5.396 -6.897 -1.905 1.00 25.00 C ATOM 519 C GLY A 37 5.772 -6.153 -0.642 1.00 25.00 C ATOM 520 O GLY A 37 5.873 -4.924 -0.635 1.00 25.00 O ATOM 0 H GLY A 37 4.179 -5.642 -3.060 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.507 -7.504 -1.732 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.197 -7.579 -2.191 1.00 25.00 H new ATOM 524 N GLU A 38 5.938 -6.891 0.441 1.00 25.00 N ATOM 525 CA GLU A 38 6.280 -6.296 1.727 1.00 25.00 C ATOM 526 C GLU A 38 7.749 -5.874 1.791 1.00 25.00 C ATOM 527 O GLU A 38 8.591 -6.405 1.073 1.00 25.00 O ATOM 528 CB GLU A 38 6.016 -7.307 2.850 1.00 25.00 C ATOM 529 CG GLU A 38 4.568 -7.790 2.921 1.00 25.00 C ATOM 530 CD GLU A 38 4.323 -8.702 4.086 1.00 25.00 C ATOM 531 OE1 GLU A 38 4.783 -9.798 4.180 1.00 25.00 O ATOM 532 OE2 GLU A 38 3.549 -8.198 4.980 1.00 25.00 O ATOM 0 H GLU A 38 5.842 -7.906 0.459 1.00 25.00 H new ATOM 0 HA GLU A 38 5.659 -5.408 1.848 1.00 25.00 H new ATOM 0 HB2 GLU A 38 6.669 -8.168 2.711 1.00 25.00 H new ATOM 0 HB3 GLU A 38 6.285 -6.854 3.804 1.00 25.00 H new ATOM 0 HG2 GLU A 38 3.904 -6.928 2.992 1.00 25.00 H new ATOM 0 HG3 GLU A 38 4.316 -8.311 1.997 1.00 25.00 H new ATOM 539 N CYS A 39 8.046 -4.987 2.727 1.00 25.00 N ATOM 540 CA CYS A 39 9.413 -4.657 3.111 1.00 25.00 C ATOM 541 C CYS A 39 9.556 -5.202 4.525 1.00 25.00 C ATOM 542 O CYS A 39 8.545 -5.446 5.199 1.00 25.00 O ATOM 543 CB CYS A 39 9.652 -3.142 3.127 1.00 25.00 C ATOM 544 SG CYS A 39 9.994 -2.415 1.498 1.00 25.00 S ATOM 0 H CYS A 39 7.339 -4.469 3.248 1.00 25.00 H new ATOM 0 HA CYS A 39 10.130 -5.078 2.406 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.775 -2.653 3.552 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.490 -2.926 3.790 1.00 25.00 H new