USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 ASN : amide:sc= 0 X(o=0,f=0.12) USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -0.625 USER MOD Set 2.2: A 18 CYS SG : rot -66:sc= 0.377 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.53 X(o=-8.8,f=-9.3!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -6! C(o=-8.8!,f=-9.3!) USER MOD Single : A 13 TYR OH : rot 150:sc= -1.36 USER MOD Single : A 16 ASN : amide:sc= -0.714 X(o=-0.71,f=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.02 K(o=-1,f=-2.9!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.248 X(o=-0.25,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.253 -8.681 -7.080 1.00 0.00 N ATOM 125 CA PRO A 12 8.135 -8.254 -8.478 1.00 0.00 C ATOM 126 C PRO A 12 7.735 -6.787 -8.603 1.00 0.00 C ATOM 127 O PRO A 12 8.342 -6.032 -9.363 1.00 0.00 O ATOM 128 CB PRO A 12 7.031 -9.158 -9.032 1.00 0.00 C ATOM 129 CG PRO A 12 6.219 -9.538 -7.843 1.00 0.00 C ATOM 130 CD PRO A 12 7.182 -9.612 -6.690 1.00 0.00 C ATOM 0 HA PRO A 12 9.082 -8.338 -9.012 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.427 -8.635 -9.773 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.449 -10.037 -9.523 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.438 -8.802 -7.652 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.723 -10.496 -7.999 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.711 -9.313 -5.753 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.561 -10.624 -6.548 1.00 0.00 H new ATOM 138 N TYR A 13 6.712 -6.391 -7.854 1.00 0.00 N ATOM 139 CA TYR A 13 6.231 -5.015 -7.883 1.00 0.00 C ATOM 140 C TYR A 13 6.646 -4.266 -6.621 1.00 0.00 C ATOM 141 O TYR A 13 6.756 -4.853 -5.545 1.00 0.00 O ATOM 142 CB TYR A 13 4.708 -4.989 -8.028 1.00 0.00 C ATOM 143 CG TYR A 13 4.192 -5.851 -9.157 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.538 -5.584 -10.476 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.359 -6.935 -8.905 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.068 -6.370 -11.511 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.886 -7.726 -9.934 1.00 0.00 C ATOM 148 CZ TYR A 13 3.242 -7.439 -11.235 1.00 0.00 C ATOM 149 OH TYR A 13 2.773 -8.225 -12.262 1.00 0.00 O ATOM 0 H TYR A 13 6.200 -7.003 -7.219 1.00 0.00 H new ATOM 0 HA TYR A 13 6.680 -4.517 -8.743 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.257 -5.321 -7.093 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.385 -3.961 -8.190 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.185 -4.748 -10.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.077 -7.163 -7.888 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.346 -6.148 -12.531 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.240 -8.565 -9.721 1.00 0.00 H new ATOM 0 HH TYR A 13 2.636 -9.139 -11.938 1.00 0.00 H new ATOM 159 N ILE A 14 6.876 -2.965 -6.763 1.00 0.00 N ATOM 160 CA ILE A 14 7.277 -2.133 -5.634 1.00 0.00 C ATOM 161 C ILE A 14 6.677 -0.735 -5.741 1.00 0.00 C ATOM 162 O ILE A 14 6.625 -0.151 -6.823 1.00 0.00 O ATOM 163 CB ILE A 14 8.810 -2.016 -5.539 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.451 -3.405 -5.551 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.205 -1.255 -4.282 1.00 0.00 C ATOM 166 CD1 ILE A 14 9.481 -4.045 -6.921 1.00 0.00 C ATOM 0 H ILE A 14 6.792 -2.464 -7.648 1.00 0.00 H new ATOM 0 HA ILE A 14 6.901 -2.619 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 14 9.172 -1.462 -6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 14 10.470 -3.329 -5.172 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.904 -4.054 -4.867 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.291 -1.180 -4.228 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.773 -0.255 -4.312 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.834 -1.784 -3.404 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.949 -5.027 -6.854 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.463 -4.153 -7.294 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.053 -3.417 -7.604 1.00 0.00 H new ATOM 178 N CYS A 15 6.227 -0.203 -4.610 1.00 0.00 N ATOM 179 CA CYS A 15 5.632 1.127 -4.574 1.00 0.00 C ATOM 180 C CYS A 15 6.695 2.192 -4.321 1.00 0.00 C ATOM 181 O CYS A 15 6.763 2.771 -3.237 1.00 0.00 O ATOM 182 CB CYS A 15 4.555 1.198 -3.489 1.00 0.00 C ATOM 183 SG CYS A 15 3.505 2.684 -3.579 1.00 0.00 S ATOM 0 H CYS A 15 6.263 -0.673 -3.706 1.00 0.00 H new ATOM 0 HA CYS A 15 5.174 1.319 -5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.922 0.314 -3.562 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.036 1.165 -2.512 1.00 0.00 H new ATOM 0 HG CYS A 15 2.476 2.443 -4.336 1.00 0.00 H new ATOM 188 N ASN A 16 7.523 2.445 -5.329 1.00 0.00 N ATOM 189 CA ASN A 16 8.583 3.440 -5.216 1.00 0.00 C ATOM 190 C ASN A 16 8.085 4.685 -4.490 1.00 0.00 C ATOM 191 O ASN A 16 8.843 5.345 -3.779 1.00 0.00 O ATOM 192 CB ASN A 16 9.105 3.819 -6.604 1.00 0.00 C ATOM 193 CG ASN A 16 8.131 4.696 -7.368 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.304 4.202 -8.135 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.226 6.004 -7.161 1.00 0.00 N ATOM 0 H ASN A 16 7.480 1.975 -6.233 1.00 0.00 H new ATOM 0 HA ASN A 16 9.396 3.004 -4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 16 10.056 4.341 -6.501 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.299 2.912 -7.176 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.598 6.644 -7.647 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.927 6.369 -6.516 1.00 0.00 H new ATOM 202 N GLU A 17 6.807 5.000 -4.675 1.00 0.00 N ATOM 203 CA GLU A 17 6.209 6.167 -4.037 1.00 0.00 C ATOM 204 C GLU A 17 6.511 6.185 -2.541 1.00 0.00 C ATOM 205 O GLU A 17 7.217 7.065 -2.049 1.00 0.00 O ATOM 206 CB GLU A 17 4.695 6.179 -4.262 1.00 0.00 C ATOM 207 CG GLU A 17 4.277 6.865 -5.552 1.00 0.00 C ATOM 208 CD GLU A 17 4.263 8.376 -5.431 1.00 0.00 C ATOM 209 OE1 GLU A 17 5.094 8.918 -4.673 1.00 0.00 O ATOM 210 OE2 GLU A 17 3.421 9.017 -6.095 1.00 0.00 O ATOM 0 H GLU A 17 6.166 4.464 -5.261 1.00 0.00 H new ATOM 0 HA GLU A 17 6.644 7.058 -4.489 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.329 5.152 -4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.215 6.681 -3.422 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.959 6.575 -6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.284 6.518 -5.838 1.00 0.00 H new ATOM 217 N CYS A 18 5.971 5.206 -1.823 1.00 0.00 N ATOM 218 CA CYS A 18 6.182 5.107 -0.383 1.00 0.00 C ATOM 219 C CYS A 18 7.348 4.176 -0.066 1.00 0.00 C ATOM 220 O CYS A 18 8.177 4.472 0.793 1.00 0.00 O ATOM 221 CB CYS A 18 4.911 4.605 0.305 1.00 0.00 C ATOM 222 SG CYS A 18 4.443 2.903 -0.147 1.00 0.00 S ATOM 0 H CYS A 18 5.384 4.470 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 18 6.423 6.101 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.050 4.657 1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.088 5.275 0.057 1.00 0.00 H new ATOM 0 HG CYS A 18 4.107 2.864 -1.402 1.00 0.00 H new ATOM 227 N GLY A 19 7.404 3.047 -0.767 1.00 0.00 N ATOM 228 CA GLY A 19 8.472 2.089 -0.547 1.00 0.00 C ATOM 229 C GLY A 19 7.961 0.763 -0.020 1.00 0.00 C ATOM 230 O GLY A 19 8.504 0.216 0.940 1.00 0.00 O ATOM 0 H GLY A 19 6.729 2.779 -1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.006 1.923 -1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.190 2.505 0.160 1.00 0.00 H new ATOM 234 N LYS A 20 6.912 0.243 -0.650 1.00 0.00 N ATOM 235 CA LYS A 20 6.327 -1.028 -0.240 1.00 0.00 C ATOM 236 C LYS A 20 6.586 -2.108 -1.285 1.00 0.00 C ATOM 237 O LYS A 20 7.141 -1.836 -2.349 1.00 0.00 O ATOM 238 CB LYS A 20 4.821 -0.870 -0.017 1.00 0.00 C ATOM 239 CG LYS A 20 4.458 -0.417 1.387 1.00 0.00 C ATOM 240 CD LYS A 20 2.958 -0.471 1.621 1.00 0.00 C ATOM 241 CE LYS A 20 2.626 -0.515 3.104 1.00 0.00 C ATOM 242 NZ LYS A 20 1.176 -0.758 3.341 1.00 0.00 N ATOM 0 H LYS A 20 6.450 0.683 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 20 6.797 -1.332 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.430 -0.149 -0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.330 -1.822 -0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.964 -1.050 2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.815 0.600 1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.486 0.401 1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.543 -1.350 1.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.209 -1.301 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.917 0.427 3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.991 -0.781 4.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.620 0.006 2.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.903 -1.669 2.919 1.00 0.00 H new ATOM 256 N SER A 21 6.179 -3.335 -0.975 1.00 0.00 N ATOM 257 CA SER A 21 6.369 -4.457 -1.886 1.00 0.00 C ATOM 258 C SER A 21 5.084 -5.266 -2.028 1.00 0.00 C ATOM 259 O SER A 21 4.357 -5.474 -1.056 1.00 0.00 O ATOM 260 CB SER A 21 7.501 -5.359 -1.389 1.00 0.00 C ATOM 261 OG SER A 21 7.333 -5.679 -0.019 1.00 0.00 O ATOM 0 H SER A 21 5.715 -3.577 -0.099 1.00 0.00 H new ATOM 0 HA SER A 21 6.635 -4.057 -2.864 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.526 -6.275 -1.979 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.459 -4.860 -1.534 1.00 0.00 H new ATOM 0 HG SER A 21 8.068 -6.257 0.274 1.00 0.00 H new ATOM 267 N PHE A 22 4.809 -5.721 -3.246 1.00 0.00 N ATOM 268 CA PHE A 22 3.611 -6.507 -3.517 1.00 0.00 C ATOM 269 C PHE A 22 3.930 -7.689 -4.427 1.00 0.00 C ATOM 270 O PHE A 22 4.856 -7.630 -5.237 1.00 0.00 O ATOM 271 CB PHE A 22 2.535 -5.630 -4.160 1.00 0.00 C ATOM 272 CG PHE A 22 2.129 -4.460 -3.310 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.149 -4.598 -2.340 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.727 -3.222 -3.481 1.00 0.00 C ATOM 275 CE1 PHE A 22 0.773 -3.523 -1.557 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.355 -2.143 -2.701 1.00 0.00 C ATOM 277 CZ PHE A 22 1.377 -2.294 -1.737 1.00 0.00 C ATOM 0 H PHE A 22 5.400 -5.559 -4.061 1.00 0.00 H new ATOM 0 HA PHE A 22 3.237 -6.892 -2.568 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.902 -5.263 -5.118 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.656 -6.240 -4.368 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.674 -5.557 -2.194 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.493 -3.098 -4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.007 -3.644 -0.805 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.828 -1.183 -2.845 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.085 -1.453 -1.126 1.00 0.00 H new ATOM 287 N ILE A 23 3.158 -8.761 -4.288 1.00 0.00 N ATOM 288 CA ILE A 23 3.357 -9.957 -5.097 1.00 0.00 C ATOM 289 C ILE A 23 2.308 -10.056 -6.199 1.00 0.00 C ATOM 290 O ILE A 23 2.565 -10.616 -7.265 1.00 0.00 O ATOM 291 CB ILE A 23 3.305 -11.233 -4.238 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.972 -11.318 -3.492 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.469 -11.261 -3.258 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.727 -12.663 -2.844 1.00 0.00 C ATOM 0 H ILE A 23 2.388 -8.826 -3.622 1.00 0.00 H new ATOM 0 HA ILE A 23 4.346 -9.872 -5.547 1.00 0.00 H new ATOM 0 HB ILE A 23 3.388 -12.099 -4.895 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.944 -10.544 -2.725 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.161 -11.106 -4.189 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.418 -12.170 -2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.409 -11.243 -3.809 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.415 -10.391 -2.604 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.764 -12.651 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.722 -13.440 -3.609 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.518 -12.869 -2.122 1.00 0.00 H new ATOM 306 N GLN A 24 1.127 -9.507 -5.935 1.00 0.00 N ATOM 307 CA GLN A 24 0.039 -9.533 -6.906 1.00 0.00 C ATOM 308 C GLN A 24 -0.096 -8.186 -7.608 1.00 0.00 C ATOM 309 O GLN A 24 0.290 -7.150 -7.067 1.00 0.00 O ATOM 310 CB GLN A 24 -1.278 -9.897 -6.218 1.00 0.00 C ATOM 311 CG GLN A 24 -2.262 -10.615 -7.128 1.00 0.00 C ATOM 312 CD GLN A 24 -1.632 -11.783 -7.861 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.996 -11.607 -8.901 1.00 0.00 O ATOM 314 NE2 GLN A 24 -1.806 -12.984 -7.323 1.00 0.00 N ATOM 0 H GLN A 24 0.899 -9.039 -5.058 1.00 0.00 H new ATOM 0 HA GLN A 24 0.271 -10.291 -7.654 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.065 -10.529 -5.356 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.744 -8.987 -5.839 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.104 -10.974 -6.536 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.662 -9.908 -7.855 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.340 -13.084 -6.460 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.405 -13.807 -7.773 1.00 0.00 H new ATOM 323 N LYS A 25 -0.646 -8.208 -8.818 1.00 0.00 N ATOM 324 CA LYS A 25 -0.833 -6.989 -9.595 1.00 0.00 C ATOM 325 C LYS A 25 -1.878 -6.085 -8.948 1.00 0.00 C ATOM 326 O LYS A 25 -1.628 -4.904 -8.709 1.00 0.00 O ATOM 327 CB LYS A 25 -1.257 -7.332 -11.026 1.00 0.00 C ATOM 328 CG LYS A 25 -0.089 -7.511 -11.979 1.00 0.00 C ATOM 329 CD LYS A 25 0.549 -6.179 -12.337 1.00 0.00 C ATOM 330 CE LYS A 25 -0.193 -5.493 -13.474 1.00 0.00 C ATOM 331 NZ LYS A 25 0.216 -4.069 -13.624 1.00 0.00 N ATOM 0 H LYS A 25 -0.970 -9.057 -9.281 1.00 0.00 H new ATOM 0 HA LYS A 25 0.117 -6.456 -9.621 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.847 -8.248 -11.012 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.905 -6.541 -11.403 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.657 -8.162 -11.523 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.432 -8.007 -12.887 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.555 -5.530 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.589 -6.338 -12.623 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.002 -6.026 -14.406 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.266 -5.545 -13.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.312 -3.637 -14.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.011 -3.554 -12.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.235 -4.020 -13.824 1.00 0.00 H new ATOM 345 N SER A 26 -3.048 -6.649 -8.664 1.00 0.00 N ATOM 346 CA SER A 26 -4.130 -5.893 -8.046 1.00 0.00 C ATOM 347 C SER A 26 -3.678 -5.275 -6.727 1.00 0.00 C ATOM 348 O SER A 26 -3.916 -4.096 -6.466 1.00 0.00 O ATOM 349 CB SER A 26 -5.342 -6.797 -7.810 1.00 0.00 C ATOM 350 OG SER A 26 -6.120 -6.925 -8.987 1.00 0.00 O ATOM 0 H SER A 26 -3.270 -7.627 -8.852 1.00 0.00 H new ATOM 0 HA SER A 26 -4.412 -5.089 -8.726 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.007 -7.781 -7.483 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.955 -6.386 -7.008 1.00 0.00 H new ATOM 0 HG SER A 26 -6.887 -7.509 -8.810 1.00 0.00 H new ATOM 356 N HIS A 27 -3.023 -6.082 -5.897 1.00 0.00 N ATOM 357 CA HIS A 27 -2.535 -5.616 -4.604 1.00 0.00 C ATOM 358 C HIS A 27 -1.889 -4.239 -4.731 1.00 0.00 C ATOM 359 O HIS A 27 -2.166 -3.337 -3.940 1.00 0.00 O ATOM 360 CB HIS A 27 -1.530 -6.612 -4.025 1.00 0.00 C ATOM 361 CG HIS A 27 -2.171 -7.770 -3.324 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.521 -8.965 -3.095 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.411 -7.911 -2.799 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.334 -9.791 -2.461 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.487 -9.176 -2.269 1.00 0.00 N ATOM 0 H HIS A 27 -2.818 -7.061 -6.097 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.387 -5.537 -3.929 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.899 -6.989 -4.830 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.876 -6.091 -3.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.194 -7.168 -2.797 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.096 -10.798 -2.152 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.302 -9.576 -1.803 1.00 0.00 H new ATOM 373 N LEU A 28 -1.027 -4.086 -5.729 1.00 0.00 N ATOM 374 CA LEU A 28 -0.340 -2.819 -5.959 1.00 0.00 C ATOM 375 C LEU A 28 -1.288 -1.788 -6.562 1.00 0.00 C ATOM 376 O LEU A 28 -1.529 -0.734 -5.975 1.00 0.00 O ATOM 377 CB LEU A 28 0.860 -3.028 -6.885 1.00 0.00 C ATOM 378 CG LEU A 28 1.580 -1.760 -7.346 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.504 -1.244 -6.254 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.360 -2.025 -8.626 1.00 0.00 C ATOM 0 H LEU A 28 -0.787 -4.823 -6.392 1.00 0.00 H new ATOM 0 HA LEU A 28 0.011 -2.444 -4.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.581 -3.666 -6.374 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.522 -3.572 -7.767 1.00 0.00 H new ATOM 0 HG LEU A 28 0.832 -0.995 -7.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.008 -0.341 -6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.921 -1.015 -5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.247 -2.005 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.866 -1.112 -8.939 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.099 -2.806 -8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.674 -2.347 -9.410 1.00 0.00 H new ATOM 392 N ASN A 29 -1.826 -2.100 -7.737 1.00 0.00 N ATOM 393 CA ASN A 29 -2.749 -1.201 -8.418 1.00 0.00 C ATOM 394 C ASN A 29 -3.742 -0.591 -7.433 1.00 0.00 C ATOM 395 O ASN A 29 -4.127 0.571 -7.562 1.00 0.00 O ATOM 396 CB ASN A 29 -3.502 -1.948 -9.521 1.00 0.00 C ATOM 397 CG ASN A 29 -2.756 -1.936 -10.841 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.975 -2.841 -11.134 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.994 -0.906 -11.645 1.00 0.00 N ATOM 0 H ASN A 29 -1.638 -2.969 -8.237 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.167 -0.395 -8.866 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.667 -2.979 -9.210 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.484 -1.495 -9.658 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.521 -0.843 -12.546 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.650 -0.178 -11.361 1.00 0.00 H new ATOM 406 N ARG A 30 -4.152 -1.384 -6.448 1.00 0.00 N ATOM 407 CA ARG A 30 -5.100 -0.923 -5.440 1.00 0.00 C ATOM 408 C ARG A 30 -4.428 0.031 -4.458 1.00 0.00 C ATOM 409 O ARG A 30 -4.913 1.137 -4.220 1.00 0.00 O ATOM 410 CB ARG A 30 -5.694 -2.114 -4.686 1.00 0.00 C ATOM 411 CG ARG A 30 -6.626 -2.967 -5.531 1.00 0.00 C ATOM 412 CD ARG A 30 -7.443 -3.919 -4.671 1.00 0.00 C ATOM 413 NE ARG A 30 -8.702 -3.321 -4.237 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.809 -3.324 -4.971 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.812 -3.891 -6.169 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.916 -2.759 -4.507 1.00 0.00 N ATOM 0 H ARG A 30 -3.843 -2.348 -6.326 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.902 -0.387 -5.949 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.882 -2.738 -4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.239 -1.747 -3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.296 -2.322 -6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.043 -3.537 -6.254 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.649 -4.829 -5.234 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.860 -4.210 -3.797 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.733 -2.876 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.963 -4.326 -6.529 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.663 -3.892 -6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.918 -2.322 -3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.765 -2.762 -5.072 1.00 0.00 H new ATOM 430 N HIS A 31 -3.308 -0.405 -3.889 1.00 0.00 N ATOM 431 CA HIS A 31 -2.569 0.411 -2.932 1.00 0.00 C ATOM 432 C HIS A 31 -2.356 1.822 -3.471 1.00 0.00 C ATOM 433 O HIS A 31 -2.547 2.806 -2.755 1.00 0.00 O ATOM 434 CB HIS A 31 -1.220 -0.235 -2.614 1.00 0.00 C ATOM 435 CG HIS A 31 -0.320 0.633 -1.788 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.317 0.618 -0.410 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.611 1.544 -2.155 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.575 1.484 0.036 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.153 2.059 -1.003 1.00 0.00 N ATOM 0 H HIS A 31 -2.893 -1.318 -4.074 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.157 0.476 -2.017 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.391 -1.173 -2.086 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.716 -0.482 -3.548 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.878 1.815 -3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.794 1.687 1.074 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.883 2.770 -0.957 1.00 0.00 H new ATOM 447 N ARG A 32 -1.959 1.914 -4.736 1.00 0.00 N ATOM 448 CA ARG A 32 -1.719 3.204 -5.369 1.00 0.00 C ATOM 449 C ARG A 32 -2.844 4.185 -5.051 1.00 0.00 C ATOM 450 O ARG A 32 -2.659 5.400 -5.120 1.00 0.00 O ATOM 451 CB ARG A 32 -1.588 3.036 -6.884 1.00 0.00 C ATOM 452 CG ARG A 32 -0.177 2.707 -7.342 1.00 0.00 C ATOM 453 CD ARG A 32 -0.177 2.012 -8.694 1.00 0.00 C ATOM 454 NE ARG A 32 1.059 2.253 -9.434 1.00 0.00 N ATOM 455 CZ ARG A 32 2.236 1.749 -9.081 1.00 0.00 C ATOM 456 NH1 ARG A 32 2.337 0.980 -8.006 1.00 0.00 N ATOM 457 NH2 ARG A 32 3.316 2.014 -9.805 1.00 0.00 N ATOM 0 H ARG A 32 -1.797 1.110 -5.342 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.787 3.606 -4.972 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.261 2.244 -7.212 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.914 3.954 -7.372 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.410 3.624 -7.403 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.307 2.068 -6.603 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.310 0.940 -8.550 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.025 2.363 -9.282 1.00 0.00 H new ATOM 0 HE ARG A 32 1.016 2.840 -10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.509 0.774 -7.447 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.243 0.595 -7.738 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.242 2.605 -10.633 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.220 1.627 -9.533 1.00 0.00 H new ATOM 471 N ARG A 33 -4.008 3.648 -4.702 1.00 0.00 N ATOM 472 CA ARG A 33 -5.163 4.475 -4.374 1.00 0.00 C ATOM 473 C ARG A 33 -4.784 5.569 -3.379 1.00 0.00 C ATOM 474 O ARG A 33 -5.390 6.640 -3.360 1.00 0.00 O ATOM 475 CB ARG A 33 -6.287 3.613 -3.797 1.00 0.00 C ATOM 476 CG ARG A 33 -6.031 3.153 -2.371 1.00 0.00 C ATOM 477 CD ARG A 33 -7.331 2.965 -1.604 1.00 0.00 C ATOM 478 NE ARG A 33 -7.096 2.664 -0.195 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.070 2.515 0.697 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.337 2.638 0.327 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.776 2.242 1.962 1.00 0.00 N ATOM 0 H ARG A 33 -4.176 2.644 -4.639 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.512 4.948 -5.292 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.218 4.179 -3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.425 2.738 -4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.476 2.215 -2.384 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.407 3.885 -1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.934 3.869 -1.686 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.905 2.157 -2.057 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.132 2.563 0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.567 2.848 -0.644 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.082 2.523 1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.802 2.146 2.250 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.524 2.128 2.646 1.00 0.00 H new ATOM 495 N ILE A 34 -3.779 5.290 -2.556 1.00 0.00 N ATOM 496 CA ILE A 34 -3.320 6.249 -1.560 1.00 0.00 C ATOM 497 C ILE A 34 -2.443 7.323 -2.195 1.00 0.00 C ATOM 498 O ILE A 34 -2.372 8.452 -1.706 1.00 0.00 O ATOM 499 CB ILE A 34 -2.530 5.557 -0.434 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.174 5.076 -0.954 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.328 4.394 0.136 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.201 4.708 0.145 1.00 0.00 C ATOM 0 H ILE A 34 -3.267 4.408 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.210 6.713 -1.135 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.357 6.279 0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.327 4.210 -1.598 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.733 5.858 -1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.756 3.915 0.931 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.271 4.763 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.529 3.670 -0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.738 4.376 -0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.018 5.578 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.622 3.904 0.749 1.00 0.00 H new ATOM 514 N HIS A 35 -1.777 6.966 -3.288 1.00 0.00 N ATOM 515 CA HIS A 35 -0.906 7.900 -3.992 1.00 0.00 C ATOM 516 C HIS A 35 -1.596 8.455 -5.235 1.00 0.00 C ATOM 517 O HIS A 35 -1.013 8.489 -6.319 1.00 0.00 O ATOM 518 CB HIS A 35 0.402 7.213 -4.385 1.00 0.00 C ATOM 519 CG HIS A 35 1.086 6.529 -3.242 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.387 7.164 -2.055 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.527 5.256 -3.107 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.985 6.312 -1.242 1.00 0.00 C ATOM 523 NE2 HIS A 35 2.081 5.147 -1.856 1.00 0.00 N ATOM 0 H HIS A 35 -1.824 6.037 -3.706 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.685 8.729 -3.320 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.198 6.481 -5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 35 1.078 7.954 -4.811 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.180 8.139 -1.839 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.456 4.472 -3.846 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.336 6.531 -0.244 1.00 0.00 H new