USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 156:sc= 0.0543 USER MOD Set 1.2: A 18 CYS SG : rot -136:sc= -1.09 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.846 K(o=-0.19,f=-4.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0433 K(o=-0.043,f=-1) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.145 X(o=-0.14,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.344 -5.268 -2.296 1.00 0.00 N ATOM 125 CA PRO A 12 -14.093 -4.522 -3.533 1.00 0.00 C ATOM 126 C PRO A 12 -12.872 -3.615 -3.424 1.00 0.00 C ATOM 127 O PRO A 12 -12.232 -3.297 -4.427 1.00 0.00 O ATOM 128 CB PRO A 12 -15.364 -3.688 -3.708 1.00 0.00 C ATOM 129 CG PRO A 12 -15.911 -3.537 -2.331 1.00 0.00 C ATOM 130 CD PRO A 12 -15.558 -4.805 -1.604 1.00 0.00 C ATOM 0 HA PRO A 12 -13.882 -5.184 -4.373 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.143 -2.719 -4.155 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.077 -4.186 -4.365 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.480 -2.669 -1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.991 -3.388 -2.354 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.372 -4.623 -0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.361 -5.540 -1.665 1.00 0.00 H new ATOM 138 N TYR A 13 -12.554 -3.202 -2.203 1.00 0.00 N ATOM 139 CA TYR A 13 -11.410 -2.329 -1.964 1.00 0.00 C ATOM 140 C TYR A 13 -10.210 -3.128 -1.464 1.00 0.00 C ATOM 141 O TYR A 13 -10.257 -3.734 -0.394 1.00 0.00 O ATOM 142 CB TYR A 13 -11.773 -1.245 -0.948 1.00 0.00 C ATOM 143 CG TYR A 13 -13.075 -0.539 -1.255 1.00 0.00 C ATOM 144 CD1 TYR A 13 -13.111 0.545 -2.125 1.00 0.00 C ATOM 145 CD2 TYR A 13 -14.267 -0.954 -0.675 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.298 1.193 -2.408 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.458 -0.312 -0.953 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.468 0.761 -1.820 1.00 0.00 C ATOM 149 OH TYR A 13 -16.653 1.404 -2.098 1.00 0.00 O ATOM 0 H TYR A 13 -13.072 -3.457 -1.362 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.142 -1.857 -2.909 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.838 -1.695 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.970 -0.509 -0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.196 0.886 -2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -14.262 -1.793 0.005 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.309 2.033 -3.086 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -16.376 -0.648 -0.494 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.382 0.975 -1.604 1.00 0.00 H new ATOM 159 N GLU A 14 -9.137 -3.124 -2.249 1.00 0.00 N ATOM 160 CA GLU A 14 -7.925 -3.849 -1.887 1.00 0.00 C ATOM 161 C GLU A 14 -6.680 -3.074 -2.311 1.00 0.00 C ATOM 162 O GLU A 14 -6.665 -2.428 -3.360 1.00 0.00 O ATOM 163 CB GLU A 14 -7.920 -5.236 -2.533 1.00 0.00 C ATOM 164 CG GLU A 14 -6.749 -6.103 -2.105 1.00 0.00 C ATOM 165 CD GLU A 14 -7.034 -7.585 -2.256 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.219 -7.972 -2.180 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.072 -8.357 -2.450 1.00 0.00 O ATOM 0 H GLU A 14 -9.083 -2.627 -3.138 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.911 -3.962 -0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.850 -5.747 -2.283 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.900 -5.122 -3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.873 -5.843 -2.699 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.504 -5.888 -1.065 1.00 0.00 H new ATOM 174 N CYS A 15 -5.639 -3.142 -1.489 1.00 0.00 N ATOM 175 CA CYS A 15 -4.390 -2.447 -1.777 1.00 0.00 C ATOM 176 C CYS A 15 -3.504 -3.279 -2.699 1.00 0.00 C ATOM 177 O CYS A 15 -3.731 -4.475 -2.883 1.00 0.00 O ATOM 178 CB CYS A 15 -3.644 -2.137 -0.478 1.00 0.00 C ATOM 179 SG CYS A 15 -2.619 -0.633 -0.550 1.00 0.00 S ATOM 0 H CYS A 15 -5.635 -3.672 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.632 -1.512 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.369 -2.031 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.008 -2.985 -0.225 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.439 -0.172 0.652 1.00 0.00 H new ATOM 184 N LYS A 16 -2.493 -2.639 -3.276 1.00 0.00 N ATOM 185 CA LYS A 16 -1.571 -3.318 -4.178 1.00 0.00 C ATOM 186 C LYS A 16 -0.192 -3.458 -3.542 1.00 0.00 C ATOM 187 O LYS A 16 0.462 -4.493 -3.674 1.00 0.00 O ATOM 188 CB LYS A 16 -1.461 -2.553 -5.499 1.00 0.00 C ATOM 189 CG LYS A 16 -2.560 -2.891 -6.491 1.00 0.00 C ATOM 190 CD LYS A 16 -2.281 -4.201 -7.207 1.00 0.00 C ATOM 191 CE LYS A 16 -1.372 -3.997 -8.410 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.141 -3.621 -9.628 1.00 0.00 N ATOM 0 H LYS A 16 -2.291 -1.649 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.963 -4.316 -4.375 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.486 -1.483 -5.293 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.494 -2.767 -5.954 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.515 -2.957 -5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.651 -2.088 -7.222 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.817 -4.904 -6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.221 -4.647 -7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.643 -3.219 -8.186 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.812 -4.913 -8.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.486 -3.491 -10.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.820 -4.375 -9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.655 -2.734 -9.454 1.00 0.00 H new ATOM 206 N VAL A 17 0.245 -2.410 -2.851 1.00 0.00 N ATOM 207 CA VAL A 17 1.546 -2.417 -2.192 1.00 0.00 C ATOM 208 C VAL A 17 1.566 -3.399 -1.027 1.00 0.00 C ATOM 209 O VAL A 17 2.425 -4.279 -0.957 1.00 0.00 O ATOM 210 CB VAL A 17 1.920 -1.015 -1.675 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.226 -1.065 -0.896 1.00 0.00 C ATOM 212 CG2 VAL A 17 2.016 -0.029 -2.830 1.00 0.00 C ATOM 0 H VAL A 17 -0.283 -1.545 -2.733 1.00 0.00 H new ATOM 0 HA VAL A 17 2.278 -2.728 -2.938 1.00 0.00 H new ATOM 0 HB VAL A 17 1.135 -0.674 -1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.475 -0.066 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.117 -1.738 -0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.023 -1.427 -1.545 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.281 0.956 -2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.781 -0.363 -3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.055 0.027 -3.341 1.00 0.00 H new ATOM 222 N CYS A 18 0.614 -3.244 -0.113 1.00 0.00 N ATOM 223 CA CYS A 18 0.521 -4.117 1.051 1.00 0.00 C ATOM 224 C CYS A 18 -0.414 -5.291 0.777 1.00 0.00 C ATOM 225 O CYS A 18 -0.351 -6.319 1.452 1.00 0.00 O ATOM 226 CB CYS A 18 0.027 -3.330 2.267 1.00 0.00 C ATOM 227 SG CYS A 18 -1.740 -2.893 2.201 1.00 0.00 S ATOM 0 H CYS A 18 -0.105 -2.521 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 18 1.516 -4.509 1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.212 -3.918 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.613 -2.416 2.358 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.895 -1.656 2.570 1.00 0.00 H new ATOM 232 N SER A 19 -1.280 -5.131 -0.218 1.00 0.00 N ATOM 233 CA SER A 19 -2.230 -6.176 -0.580 1.00 0.00 C ATOM 234 C SER A 19 -3.208 -6.439 0.561 1.00 0.00 C ATOM 235 O SER A 19 -3.445 -7.587 0.941 1.00 0.00 O ATOM 236 CB SER A 19 -1.490 -7.466 -0.940 1.00 0.00 C ATOM 237 OG SER A 19 -0.644 -7.272 -2.060 1.00 0.00 O ATOM 0 H SER A 19 -1.343 -4.288 -0.788 1.00 0.00 H new ATOM 0 HA SER A 19 -2.794 -5.835 -1.448 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.899 -7.800 -0.087 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.211 -8.254 -1.157 1.00 0.00 H new ATOM 0 HG SER A 19 -0.181 -8.110 -2.269 1.00 0.00 H new ATOM 243 N LYS A 20 -3.775 -5.368 1.106 1.00 0.00 N ATOM 244 CA LYS A 20 -4.729 -5.480 2.203 1.00 0.00 C ATOM 245 C LYS A 20 -6.131 -5.087 1.747 1.00 0.00 C ATOM 246 O LYS A 20 -6.323 -4.039 1.132 1.00 0.00 O ATOM 247 CB LYS A 20 -4.296 -4.596 3.375 1.00 0.00 C ATOM 248 CG LYS A 20 -4.949 -4.972 4.694 1.00 0.00 C ATOM 249 CD LYS A 20 -4.381 -4.163 5.848 1.00 0.00 C ATOM 250 CE LYS A 20 -3.027 -4.697 6.289 1.00 0.00 C ATOM 251 NZ LYS A 20 -2.650 -4.203 7.643 1.00 0.00 N ATOM 0 H LYS A 20 -3.590 -4.411 0.805 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.750 -6.520 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.213 -4.657 3.485 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.535 -3.558 3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.025 -4.808 4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.800 -6.035 4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.282 -3.120 5.548 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.075 -4.189 6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.050 -5.787 6.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.266 -4.397 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.721 -4.589 7.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.603 -3.164 7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.362 -4.510 8.335 1.00 0.00 H new ATOM 265 N ALA A 21 -7.107 -5.935 2.056 1.00 0.00 N ATOM 266 CA ALA A 21 -8.491 -5.674 1.681 1.00 0.00 C ATOM 267 C ALA A 21 -9.226 -4.920 2.784 1.00 0.00 C ATOM 268 O ALA A 21 -9.137 -5.276 3.959 1.00 0.00 O ATOM 269 CB ALA A 21 -9.207 -6.979 1.364 1.00 0.00 C ATOM 0 H ALA A 21 -6.965 -6.808 2.565 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.488 -5.048 0.789 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.240 -6.769 1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.703 -7.479 0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.192 -7.625 2.242 1.00 0.00 H new ATOM 275 N PHE A 22 -9.951 -3.875 2.398 1.00 0.00 N ATOM 276 CA PHE A 22 -10.700 -3.069 3.355 1.00 0.00 C ATOM 277 C PHE A 22 -12.199 -3.158 3.086 1.00 0.00 C ATOM 278 O PHE A 22 -12.625 -3.492 1.980 1.00 0.00 O ATOM 279 CB PHE A 22 -10.245 -1.609 3.291 1.00 0.00 C ATOM 280 CG PHE A 22 -8.770 -1.431 3.511 1.00 0.00 C ATOM 281 CD1 PHE A 22 -7.880 -1.547 2.455 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.273 -1.148 4.773 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.522 -1.384 2.653 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.916 -0.983 4.977 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.039 -1.102 3.916 1.00 0.00 C ATOM 0 H PHE A 22 -10.036 -3.567 1.429 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.504 -3.460 4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.512 -1.196 2.318 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.788 -1.034 4.041 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.252 -1.767 1.465 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.953 -1.055 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.839 -1.477 1.821 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.541 -0.761 5.965 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.978 -0.975 4.074 1.00 0.00 H new ATOM 295 N THR A 23 -12.997 -2.858 4.107 1.00 0.00 N ATOM 296 CA THR A 23 -14.448 -2.906 3.982 1.00 0.00 C ATOM 297 C THR A 23 -14.980 -1.665 3.275 1.00 0.00 C ATOM 298 O THR A 23 -15.883 -1.753 2.443 1.00 0.00 O ATOM 299 CB THR A 23 -15.126 -3.028 5.360 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.548 -3.080 5.203 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.752 -1.856 6.254 1.00 0.00 C ATOM 0 H THR A 23 -12.662 -2.579 5.029 1.00 0.00 H new ATOM 0 HA THR A 23 -14.686 -3.789 3.388 1.00 0.00 H new ATOM 0 HB THR A 23 -14.779 -3.948 5.831 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.972 -3.159 6.083 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.243 -1.965 7.221 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.671 -1.837 6.396 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.073 -0.925 5.787 1.00 0.00 H new ATOM 309 N GLN A 24 -14.415 -0.509 3.612 1.00 0.00 N ATOM 310 CA GLN A 24 -14.834 0.750 3.008 1.00 0.00 C ATOM 311 C GLN A 24 -13.669 1.424 2.291 1.00 0.00 C ATOM 312 O GLN A 24 -12.506 1.102 2.534 1.00 0.00 O ATOM 313 CB GLN A 24 -15.404 1.687 4.074 1.00 0.00 C ATOM 314 CG GLN A 24 -16.766 1.258 4.596 1.00 0.00 C ATOM 315 CD GLN A 24 -17.888 1.576 3.628 1.00 0.00 C ATOM 316 OE1 GLN A 24 -17.835 2.570 2.903 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.912 0.730 3.610 1.00 0.00 N ATOM 0 H GLN A 24 -13.667 -0.419 4.299 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.610 0.531 2.275 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.705 1.742 4.909 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.483 2.691 3.658 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -16.754 0.186 4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.960 1.755 5.547 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.914 -0.081 4.228 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -19.696 0.892 2.978 1.00 0.00 H new ATOM 326 N LYS A 25 -13.989 2.362 1.406 1.00 0.00 N ATOM 327 CA LYS A 25 -12.969 3.084 0.653 1.00 0.00 C ATOM 328 C LYS A 25 -12.178 4.016 1.565 1.00 0.00 C ATOM 329 O LYS A 25 -10.952 3.934 1.639 1.00 0.00 O ATOM 330 CB LYS A 25 -13.614 3.887 -0.479 1.00 0.00 C ATOM 331 CG LYS A 25 -12.646 4.811 -1.197 1.00 0.00 C ATOM 332 CD LYS A 25 -13.194 5.255 -2.543 1.00 0.00 C ATOM 333 CE LYS A 25 -12.107 5.869 -3.411 1.00 0.00 C ATOM 334 NZ LYS A 25 -11.896 7.310 -3.100 1.00 0.00 N ATOM 0 H LYS A 25 -14.947 2.640 1.192 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.282 2.353 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.048 3.196 -1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.434 4.479 -0.072 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.449 5.686 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.694 4.301 -1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -13.633 4.401 -3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -13.993 5.981 -2.391 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.174 5.325 -3.263 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.376 5.760 -4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.147 7.691 -3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.779 7.834 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.614 7.413 -2.104 1.00 0.00 H new ATOM 348 N ALA A 26 -12.887 4.901 2.258 1.00 0.00 N ATOM 349 CA ALA A 26 -12.251 5.846 3.168 1.00 0.00 C ATOM 350 C ALA A 26 -11.069 5.205 3.886 1.00 0.00 C ATOM 351 O ALA A 26 -9.993 5.798 3.984 1.00 0.00 O ATOM 352 CB ALA A 26 -13.263 6.370 4.176 1.00 0.00 C ATOM 0 H ALA A 26 -13.902 4.983 2.207 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.874 6.683 2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.775 7.075 4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.074 6.874 3.649 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.667 5.538 4.752 1.00 0.00 H new ATOM 358 N HIS A 27 -11.274 3.992 4.389 1.00 0.00 N ATOM 359 CA HIS A 27 -10.223 3.271 5.099 1.00 0.00 C ATOM 360 C HIS A 27 -8.991 3.098 4.216 1.00 0.00 C ATOM 361 O HIS A 27 -7.864 3.340 4.652 1.00 0.00 O ATOM 362 CB HIS A 27 -10.733 1.903 5.555 1.00 0.00 C ATOM 363 CG HIS A 27 -11.743 1.979 6.659 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.825 1.043 7.669 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.715 2.887 6.909 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.806 1.371 8.491 1.00 0.00 C ATOM 367 NE2 HIS A 27 -13.362 2.487 8.053 1.00 0.00 N ATOM 0 H HIS A 27 -12.158 3.488 4.318 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.942 3.857 5.974 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.176 1.387 4.703 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.887 1.301 5.888 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.940 3.763 6.319 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.103 0.821 9.371 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -14.144 2.972 8.493 1.00 0.00 H new ATOM 375 N LEU A 28 -9.211 2.679 2.976 1.00 0.00 N ATOM 376 CA LEU A 28 -8.118 2.473 2.032 1.00 0.00 C ATOM 377 C LEU A 28 -7.483 3.802 1.636 1.00 0.00 C ATOM 378 O LEU A 28 -6.267 3.970 1.723 1.00 0.00 O ATOM 379 CB LEU A 28 -8.625 1.746 0.785 1.00 0.00 C ATOM 380 CG LEU A 28 -7.625 1.606 -0.364 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.621 0.504 -0.065 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.351 1.329 -1.672 1.00 0.00 C ATOM 0 H LEU A 28 -10.137 2.475 2.600 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.360 1.860 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.953 0.749 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.503 2.274 0.413 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.082 2.546 -0.466 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.917 0.418 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.078 0.745 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.147 -0.442 0.064 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.624 1.232 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.920 0.403 -1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.030 2.153 -1.893 1.00 0.00 H new ATOM 394 N ALA A 29 -8.315 4.744 1.204 1.00 0.00 N ATOM 395 CA ALA A 29 -7.835 6.060 0.799 1.00 0.00 C ATOM 396 C ALA A 29 -6.907 6.654 1.854 1.00 0.00 C ATOM 397 O ALA A 29 -5.810 7.114 1.539 1.00 0.00 O ATOM 398 CB ALA A 29 -9.008 6.993 0.540 1.00 0.00 C ATOM 0 H ALA A 29 -9.324 4.621 1.125 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.267 5.944 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.635 7.972 0.239 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.631 6.582 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.600 7.095 1.450 1.00 0.00 H new ATOM 404 N GLN A 30 -7.356 6.641 3.105 1.00 0.00 N ATOM 405 CA GLN A 30 -6.566 7.180 4.205 1.00 0.00 C ATOM 406 C GLN A 30 -5.327 6.326 4.456 1.00 0.00 C ATOM 407 O GLN A 30 -4.260 6.843 4.785 1.00 0.00 O ATOM 408 CB GLN A 30 -7.411 7.260 5.478 1.00 0.00 C ATOM 409 CG GLN A 30 -6.674 7.866 6.661 1.00 0.00 C ATOM 410 CD GLN A 30 -6.702 9.381 6.652 1.00 0.00 C ATOM 411 OE1 GLN A 30 -5.658 10.033 6.690 1.00 0.00 O ATOM 412 NE2 GLN A 30 -7.900 9.952 6.600 1.00 0.00 N ATOM 0 H GLN A 30 -8.262 6.263 3.382 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.243 8.184 3.928 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.304 7.852 5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.747 6.258 5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.121 7.504 7.587 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.639 7.526 6.652 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.740 9.374 6.570 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.980 10.969 6.590 1.00 0.00 H new ATOM 421 N HIS A 31 -5.478 5.014 4.298 1.00 0.00 N ATOM 422 CA HIS A 31 -4.371 4.088 4.507 1.00 0.00 C ATOM 423 C HIS A 31 -3.244 4.354 3.514 1.00 0.00 C ATOM 424 O HIS A 31 -2.107 4.614 3.907 1.00 0.00 O ATOM 425 CB HIS A 31 -4.855 2.644 4.372 1.00 0.00 C ATOM 426 CG HIS A 31 -3.769 1.680 4.003 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.749 1.330 4.862 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.549 0.991 2.859 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.948 0.468 4.262 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.411 0.245 3.045 1.00 0.00 N ATOM 0 H HIS A 31 -6.355 4.569 4.026 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.986 4.242 5.515 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.303 2.330 5.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.639 2.602 3.616 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.631 1.682 5.812 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.156 1.022 1.966 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.064 0.021 4.693 1.00 0.00 H new