USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -3.07 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.269 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.812 K(o=-4.4,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.777 K(o=-4.4,f=-5) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= 0.912 (180deg=0.784) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.02! K(o=-4!,f=-3.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.306 -1.744 0.405 1.00 0.00 N ATOM 100 CA ARG A 11 15.096 -0.502 -0.329 1.00 0.00 C ATOM 101 C ARG A 11 15.488 0.704 0.520 1.00 0.00 C ATOM 102 O ARG A 11 15.569 0.631 1.747 1.00 0.00 O ATOM 103 CB ARG A 11 13.634 -0.381 -0.761 1.00 0.00 C ATOM 104 CG ARG A 11 13.335 -1.049 -2.093 1.00 0.00 C ATOM 105 CD ARG A 11 13.174 -2.553 -1.938 1.00 0.00 C ATOM 106 NE ARG A 11 13.054 -3.227 -3.229 1.00 0.00 N ATOM 107 CZ ARG A 11 12.488 -4.418 -3.387 1.00 0.00 C ATOM 108 NH1 ARG A 11 11.992 -5.064 -2.340 1.00 0.00 N ATOM 109 NH2 ARG A 11 12.417 -4.966 -4.593 1.00 0.00 N ATOM 0 HA ARG A 11 15.729 -0.522 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.999 -0.822 0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.369 0.674 -0.826 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.424 -0.626 -2.517 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.141 -0.839 -2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.031 -2.955 -1.397 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.290 -2.763 -1.336 1.00 0.00 H new ATOM 0 HE ARG A 11 13.425 -2.757 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.045 -4.646 -1.411 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.558 -5.979 -2.464 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.797 -4.473 -5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.982 -5.881 -4.713 1.00 0.00 H new ATOM 123 N PRO A 12 15.738 1.840 -0.146 1.00 0.00 N ATOM 124 CA PRO A 12 16.126 3.084 0.527 1.00 0.00 C ATOM 125 C PRO A 12 14.980 3.691 1.329 1.00 0.00 C ATOM 126 O PRO A 12 15.183 4.207 2.428 1.00 0.00 O ATOM 127 CB PRO A 12 16.517 4.006 -0.630 1.00 0.00 C ATOM 128 CG PRO A 12 15.756 3.488 -1.801 1.00 0.00 C ATOM 129 CD PRO A 12 15.661 2.000 -1.608 1.00 0.00 C ATOM 0 HA PRO A 12 16.925 2.924 1.251 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.256 5.042 -0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.591 3.979 -0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.765 3.939 -1.853 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.265 3.729 -2.734 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.728 1.602 -2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.473 1.477 -2.113 1.00 0.00 H new ATOM 137 N PHE A 13 13.775 3.625 0.772 1.00 0.00 N ATOM 138 CA PHE A 13 12.596 4.169 1.435 1.00 0.00 C ATOM 139 C PHE A 13 11.583 3.067 1.735 1.00 0.00 C ATOM 140 O PHE A 13 11.688 1.955 1.218 1.00 0.00 O ATOM 141 CB PHE A 13 11.949 5.250 0.567 1.00 0.00 C ATOM 142 CG PHE A 13 12.785 6.490 0.430 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.962 6.470 -0.302 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.395 7.674 1.033 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.733 7.610 -0.430 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.162 8.817 0.908 1.00 0.00 C ATOM 147 CZ PHE A 13 14.334 8.784 0.177 1.00 0.00 C ATOM 0 H PHE A 13 13.590 3.200 -0.137 1.00 0.00 H new ATOM 0 HA PHE A 13 12.913 4.613 2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.756 4.841 -0.425 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.983 5.518 0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.280 5.554 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.481 7.705 1.608 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.647 7.582 -1.005 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.846 9.735 1.381 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.937 9.675 0.081 1.00 0.00 H new ATOM 157 N LYS A 14 10.603 3.385 2.574 1.00 0.00 N ATOM 158 CA LYS A 14 9.571 2.424 2.944 1.00 0.00 C ATOM 159 C LYS A 14 8.282 3.137 3.341 1.00 0.00 C ATOM 160 O LYS A 14 8.310 4.267 3.829 1.00 0.00 O ATOM 161 CB LYS A 14 10.055 1.542 4.097 1.00 0.00 C ATOM 162 CG LYS A 14 8.969 0.654 4.680 1.00 0.00 C ATOM 163 CD LYS A 14 8.713 -0.561 3.804 1.00 0.00 C ATOM 164 CE LYS A 14 8.254 -1.755 4.627 1.00 0.00 C ATOM 165 NZ LYS A 14 8.470 -3.041 3.907 1.00 0.00 N ATOM 0 H LYS A 14 10.502 4.301 3.011 1.00 0.00 H new ATOM 0 HA LYS A 14 9.366 1.796 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.875 0.916 3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.456 2.178 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.261 0.329 5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.048 1.227 4.788 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.956 -0.320 3.058 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.623 -0.819 3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.795 -1.773 5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.196 -1.646 4.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.490 -3.823 4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.696 -3.194 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.375 -3.005 3.396 1.00 0.00 H new ATOM 179 N CYS A 15 7.153 2.469 3.131 1.00 0.00 N ATOM 180 CA CYS A 15 5.853 3.037 3.468 1.00 0.00 C ATOM 181 C CYS A 15 5.361 2.510 4.813 1.00 0.00 C ATOM 182 O CYS A 15 5.491 1.324 5.111 1.00 0.00 O ATOM 183 CB CYS A 15 4.832 2.712 2.376 1.00 0.00 C ATOM 184 SG CYS A 15 3.104 3.036 2.853 1.00 0.00 S ATOM 0 H CYS A 15 7.112 1.533 2.729 1.00 0.00 H new ATOM 0 HA CYS A 15 5.965 4.119 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.068 3.297 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.931 1.662 2.102 1.00 0.00 H new ATOM 0 HG CYS A 15 2.317 2.733 1.864 1.00 0.00 H new ATOM 189 N ASN A 16 4.796 3.402 5.621 1.00 0.00 N ATOM 190 CA ASN A 16 4.285 3.028 6.934 1.00 0.00 C ATOM 191 C ASN A 16 2.816 2.623 6.851 1.00 0.00 C ATOM 192 O ASN A 16 2.313 1.900 7.710 1.00 0.00 O ATOM 193 CB ASN A 16 4.451 4.187 7.919 1.00 0.00 C ATOM 194 CG ASN A 16 5.816 4.194 8.579 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.845 4.229 7.903 1.00 0.00 O ATOM 196 ND2 ASN A 16 5.831 4.159 9.906 1.00 0.00 N ATOM 0 H ASN A 16 4.681 4.389 5.389 1.00 0.00 H new ATOM 0 HA ASN A 16 4.860 2.173 7.290 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.299 5.130 7.395 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.680 4.121 8.686 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.720 4.160 10.406 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.954 4.131 10.425 1.00 0.00 H new ATOM 203 N GLU A 17 2.136 3.094 5.810 1.00 0.00 N ATOM 204 CA GLU A 17 0.726 2.780 5.616 1.00 0.00 C ATOM 205 C GLU A 17 0.516 1.275 5.481 1.00 0.00 C ATOM 206 O GLU A 17 -0.232 0.669 6.250 1.00 0.00 O ATOM 207 CB GLU A 17 0.188 3.494 4.373 1.00 0.00 C ATOM 208 CG GLU A 17 0.532 4.973 4.325 1.00 0.00 C ATOM 209 CD GLU A 17 -0.283 5.794 5.304 1.00 0.00 C ATOM 210 OE1 GLU A 17 -0.770 5.218 6.299 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.435 7.013 5.076 1.00 0.00 O ATOM 0 H GLU A 17 2.538 3.693 5.089 1.00 0.00 H new ATOM 0 HA GLU A 17 0.180 3.128 6.492 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.588 3.007 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.896 3.380 4.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.592 5.103 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.365 5.348 3.315 1.00 0.00 H new ATOM 218 N CYS A 18 1.181 0.676 4.499 1.00 0.00 N ATOM 219 CA CYS A 18 1.068 -0.758 4.261 1.00 0.00 C ATOM 220 C CYS A 18 2.411 -1.451 4.473 1.00 0.00 C ATOM 221 O CYS A 18 2.486 -2.500 5.112 1.00 0.00 O ATOM 222 CB CYS A 18 0.563 -1.022 2.842 1.00 0.00 C ATOM 223 SG CYS A 18 1.705 -0.475 1.532 1.00 0.00 S ATOM 0 H CYS A 18 1.804 1.162 3.854 1.00 0.00 H new ATOM 0 HA CYS A 18 0.352 -1.165 4.975 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.379 -2.090 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.394 -0.518 2.709 1.00 0.00 H new ATOM 0 HG CYS A 18 1.191 -0.743 0.368 1.00 0.00 H new ATOM 228 N GLY A 19 3.470 -0.857 3.932 1.00 0.00 N ATOM 229 CA GLY A 19 4.796 -1.431 4.072 1.00 0.00 C ATOM 230 C GLY A 19 5.514 -1.562 2.744 1.00 0.00 C ATOM 231 O GLY A 19 6.428 -2.375 2.601 1.00 0.00 O ATOM 0 H GLY A 19 3.434 0.012 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.389 -0.809 4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.716 -2.414 4.537 1.00 0.00 H new ATOM 235 N LYS A 20 5.099 -0.763 1.767 1.00 0.00 N ATOM 236 CA LYS A 20 5.708 -0.793 0.442 1.00 0.00 C ATOM 237 C LYS A 20 6.987 0.038 0.412 1.00 0.00 C ATOM 238 O LYS A 20 7.058 1.107 1.016 1.00 0.00 O ATOM 239 CB LYS A 20 4.723 -0.272 -0.607 1.00 0.00 C ATOM 240 CG LYS A 20 5.287 -0.259 -2.017 1.00 0.00 C ATOM 241 CD LYS A 20 5.584 -1.665 -2.511 1.00 0.00 C ATOM 242 CE LYS A 20 4.307 -2.421 -2.843 1.00 0.00 C ATOM 243 NZ LYS A 20 4.510 -3.895 -2.808 1.00 0.00 N ATOM 0 H LYS A 20 4.343 -0.086 1.868 1.00 0.00 H new ATOM 0 HA LYS A 20 5.962 -1.827 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.826 -0.890 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.419 0.739 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.577 0.222 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.200 0.336 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.218 -1.614 -3.396 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.142 -2.209 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.527 -2.145 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.957 -2.126 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.616 -4.374 -3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.236 -4.162 -3.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.819 -4.180 -1.857 1.00 0.00 H new ATOM 257 N GLY A 21 7.995 -0.460 -0.297 1.00 0.00 N ATOM 258 CA GLY A 21 9.257 0.250 -0.393 1.00 0.00 C ATOM 259 C GLY A 21 9.607 0.618 -1.822 1.00 0.00 C ATOM 260 O GLY A 21 9.233 -0.084 -2.761 1.00 0.00 O ATOM 0 H GLY A 21 7.960 -1.343 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.208 1.156 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.051 -0.369 0.025 1.00 0.00 H new ATOM 264 N PHE A 22 10.328 1.722 -1.987 1.00 0.00 N ATOM 265 CA PHE A 22 10.727 2.184 -3.311 1.00 0.00 C ATOM 266 C PHE A 22 12.190 2.615 -3.319 1.00 0.00 C ATOM 267 O PHE A 22 12.819 2.735 -2.268 1.00 0.00 O ATOM 268 CB PHE A 22 9.838 3.346 -3.759 1.00 0.00 C ATOM 269 CG PHE A 22 8.379 2.996 -3.822 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.632 2.871 -2.662 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.754 2.792 -5.042 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.290 2.548 -2.717 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.411 2.469 -5.103 1.00 0.00 C ATOM 274 CZ PHE A 22 5.678 2.347 -3.939 1.00 0.00 C ATOM 0 H PHE A 22 10.648 2.313 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 22 10.607 1.355 -4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.973 4.182 -3.073 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.165 3.685 -4.742 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.104 3.028 -1.704 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.322 2.886 -5.955 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.720 2.453 -1.805 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.936 2.312 -6.060 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.629 2.095 -3.984 1.00 0.00 H new ATOM 284 N GLY A 23 12.727 2.847 -4.513 1.00 0.00 N ATOM 285 CA GLY A 23 14.112 3.262 -4.636 1.00 0.00 C ATOM 286 C GLY A 23 14.280 4.764 -4.521 1.00 0.00 C ATOM 287 O GLY A 23 15.157 5.244 -3.803 1.00 0.00 O ATOM 0 H GLY A 23 12.227 2.755 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.705 2.773 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.504 2.928 -5.597 1.00 0.00 H new ATOM 291 N ARG A 24 13.438 5.508 -5.231 1.00 0.00 N ATOM 292 CA ARG A 24 13.499 6.965 -5.207 1.00 0.00 C ATOM 293 C ARG A 24 12.466 7.537 -4.240 1.00 0.00 C ATOM 294 O ARG A 24 11.478 6.880 -3.913 1.00 0.00 O ATOM 295 CB ARG A 24 13.268 7.529 -6.610 1.00 0.00 C ATOM 296 CG ARG A 24 14.425 7.282 -7.564 1.00 0.00 C ATOM 297 CD ARG A 24 14.035 7.584 -9.002 1.00 0.00 C ATOM 298 NE ARG A 24 15.203 7.745 -9.864 1.00 0.00 N ATOM 299 CZ ARG A 24 16.026 8.786 -9.800 1.00 0.00 C ATOM 300 NH1 ARG A 24 15.809 9.753 -8.919 1.00 0.00 N ATOM 301 NH2 ARG A 24 17.068 8.861 -10.618 1.00 0.00 N ATOM 0 H ARG A 24 12.706 5.126 -5.830 1.00 0.00 H new ATOM 0 HA ARG A 24 14.492 7.257 -4.864 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.364 7.085 -7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.092 8.602 -6.536 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.273 7.904 -7.278 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.749 6.244 -7.484 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.410 6.777 -9.385 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.435 8.493 -9.031 1.00 0.00 H new ATOM 0 HE ARG A 24 15.398 7.018 -10.553 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.009 9.699 -8.289 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.442 10.551 -8.872 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.238 8.119 -11.297 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.699 9.661 -10.568 1.00 0.00 H new ATOM 315 N ARG A 25 12.703 8.763 -3.787 1.00 0.00 N ATOM 316 CA ARG A 25 11.795 9.422 -2.856 1.00 0.00 C ATOM 317 C ARG A 25 10.443 9.688 -3.513 1.00 0.00 C ATOM 318 O ARG A 25 9.418 9.160 -3.081 1.00 0.00 O ATOM 319 CB ARG A 25 12.401 10.737 -2.363 1.00 0.00 C ATOM 320 CG ARG A 25 11.835 11.209 -1.034 1.00 0.00 C ATOM 321 CD ARG A 25 10.328 11.399 -1.107 1.00 0.00 C ATOM 322 NE ARG A 25 9.826 12.220 -0.008 1.00 0.00 N ATOM 323 CZ ARG A 25 8.718 12.949 -0.082 1.00 0.00 C ATOM 324 NH1 ARG A 25 8.000 12.959 -1.196 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.326 13.670 0.961 1.00 0.00 N ATOM 0 H ARG A 25 13.516 9.320 -4.049 1.00 0.00 H new ATOM 0 HA ARG A 25 11.643 8.758 -2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.480 10.616 -2.266 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.233 11.509 -3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.074 10.483 -0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.308 12.149 -0.749 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.067 11.866 -2.057 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.838 10.425 -1.085 1.00 0.00 H new ATOM 0 HE ARG A 25 10.355 12.234 0.864 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.298 12.406 -2.000 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.150 13.520 -1.250 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.876 13.665 1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.475 14.230 0.903 1.00 0.00 H new ATOM 339 N SER A 26 10.449 10.510 -4.558 1.00 0.00 N ATOM 340 CA SER A 26 9.224 10.849 -5.271 1.00 0.00 C ATOM 341 C SER A 26 8.462 9.589 -5.672 1.00 0.00 C ATOM 342 O SER A 26 7.235 9.596 -5.769 1.00 0.00 O ATOM 343 CB SER A 26 9.545 11.681 -6.514 1.00 0.00 C ATOM 344 OG SER A 26 10.474 11.013 -7.349 1.00 0.00 O ATOM 0 H SER A 26 11.289 10.953 -4.929 1.00 0.00 H new ATOM 0 HA SER A 26 8.595 11.436 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.628 11.879 -7.070 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.950 12.647 -6.214 1.00 0.00 H new ATOM 0 HG SER A 26 10.661 11.565 -8.137 1.00 0.00 H new ATOM 350 N HIS A 27 9.200 8.508 -5.904 1.00 0.00 N ATOM 351 CA HIS A 27 8.595 7.239 -6.295 1.00 0.00 C ATOM 352 C HIS A 27 7.658 6.726 -5.206 1.00 0.00 C ATOM 353 O HIS A 27 6.567 6.232 -5.493 1.00 0.00 O ATOM 354 CB HIS A 27 9.680 6.200 -6.581 1.00 0.00 C ATOM 355 CG HIS A 27 10.198 6.247 -7.986 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.147 5.371 -8.467 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.891 7.070 -9.016 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.404 5.654 -9.732 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.655 6.682 -10.089 1.00 0.00 N ATOM 0 H HIS A 27 10.217 8.485 -5.828 1.00 0.00 H new ATOM 0 HA HIS A 27 8.013 7.406 -7.202 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.510 6.354 -5.891 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.281 5.205 -6.383 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.178 7.881 -8.997 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.107 5.134 -10.366 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.646 7.117 -11.012 1.00 0.00 H new ATOM 367 N LEU A 28 8.090 6.846 -3.955 1.00 0.00 N ATOM 368 CA LEU A 28 7.290 6.394 -2.822 1.00 0.00 C ATOM 369 C LEU A 28 6.193 7.402 -2.493 1.00 0.00 C ATOM 370 O LEU A 28 5.025 7.042 -2.360 1.00 0.00 O ATOM 371 CB LEU A 28 8.181 6.175 -1.599 1.00 0.00 C ATOM 372 CG LEU A 28 7.470 6.162 -0.245 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.650 4.891 -0.084 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.478 6.295 0.888 1.00 0.00 C ATOM 0 H LEU A 28 8.990 7.253 -3.700 1.00 0.00 H new ATOM 0 HA LEU A 28 6.819 5.449 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.705 5.227 -1.721 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.939 6.958 -1.582 1.00 0.00 H new ATOM 0 HG LEU A 28 6.792 7.015 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.152 4.900 0.885 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.903 4.837 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.307 4.024 -0.146 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.954 6.284 1.844 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.181 5.463 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.022 7.234 0.783 1.00 0.00 H new ATOM 386 N ALA A 29 6.579 8.668 -2.366 1.00 0.00 N ATOM 387 CA ALA A 29 5.629 9.729 -2.057 1.00 0.00 C ATOM 388 C ALA A 29 4.302 9.504 -2.774 1.00 0.00 C ATOM 389 O ALA A 29 3.233 9.689 -2.195 1.00 0.00 O ATOM 390 CB ALA A 29 6.210 11.084 -2.432 1.00 0.00 C ATOM 0 H ALA A 29 7.543 8.983 -2.472 1.00 0.00 H new ATOM 0 HA ALA A 29 5.440 9.712 -0.984 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.489 11.867 -2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.128 11.254 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.429 11.103 -3.500 1.00 0.00 H new ATOM 396 N GLY A 30 4.379 9.102 -4.040 1.00 0.00 N ATOM 397 CA GLY A 30 3.177 8.859 -4.815 1.00 0.00 C ATOM 398 C GLY A 30 2.402 7.655 -4.321 1.00 0.00 C ATOM 399 O GLY A 30 1.170 7.645 -4.349 1.00 0.00 O ATOM 0 H GLY A 30 5.252 8.941 -4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.537 9.741 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.447 8.710 -5.860 1.00 0.00 H new ATOM 403 N HIS A 31 3.122 6.634 -3.867 1.00 0.00 N ATOM 404 CA HIS A 31 2.494 5.418 -3.365 1.00 0.00 C ATOM 405 C HIS A 31 1.565 5.729 -2.195 1.00 0.00 C ATOM 406 O HIS A 31 0.669 4.947 -1.875 1.00 0.00 O ATOM 407 CB HIS A 31 3.558 4.410 -2.931 1.00 0.00 C ATOM 408 CG HIS A 31 2.999 3.217 -2.218 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.417 2.153 -2.873 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.938 2.924 -0.898 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.020 1.257 -1.987 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.324 1.701 -0.781 1.00 0.00 N ATOM 0 H HIS A 31 4.142 6.625 -3.837 1.00 0.00 H new ATOM 0 HA HIS A 31 1.902 4.986 -4.172 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.107 4.073 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.275 4.909 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.304 3.537 -0.088 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.530 0.321 -2.211 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.134 1.215 0.095 1.00 0.00 H new ATOM 420 N LEU A 32 1.786 6.875 -1.559 1.00 0.00 N ATOM 421 CA LEU A 32 0.969 7.290 -0.424 1.00 0.00 C ATOM 422 C LEU A 32 -0.208 8.143 -0.883 1.00 0.00 C ATOM 423 O LEU A 32 -1.249 8.187 -0.227 1.00 0.00 O ATOM 424 CB LEU A 32 1.818 8.070 0.581 1.00 0.00 C ATOM 425 CG LEU A 32 2.998 7.315 1.193 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.692 5.827 1.280 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.263 7.555 0.383 1.00 0.00 C ATOM 0 H LEU A 32 2.524 7.533 -1.810 1.00 0.00 H new ATOM 0 HA LEU A 32 0.578 6.394 0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.201 8.963 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.169 8.407 1.390 1.00 0.00 H new ATOM 0 HG LEU A 32 3.161 7.691 2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.543 5.306 1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.812 5.672 1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.502 5.436 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.092 7.010 0.833 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.112 7.207 -0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.492 8.621 0.373 1.00 0.00 H new ATOM 439 N ARG A 33 -0.038 8.818 -2.015 1.00 0.00 N ATOM 440 CA ARG A 33 -1.087 9.669 -2.563 1.00 0.00 C ATOM 441 C ARG A 33 -2.369 8.873 -2.791 1.00 0.00 C ATOM 442 O ARG A 33 -3.473 9.409 -2.681 1.00 0.00 O ATOM 443 CB ARG A 33 -0.626 10.301 -3.877 1.00 0.00 C ATOM 444 CG ARG A 33 0.438 11.371 -3.698 1.00 0.00 C ATOM 445 CD ARG A 33 0.850 11.976 -5.031 1.00 0.00 C ATOM 446 NE ARG A 33 2.211 12.506 -4.995 1.00 0.00 N ATOM 447 CZ ARG A 33 2.543 13.637 -4.384 1.00 0.00 C ATOM 448 NH1 ARG A 33 1.618 14.354 -3.760 1.00 0.00 N ATOM 449 NH2 ARG A 33 3.803 14.053 -4.395 1.00 0.00 N ATOM 0 H ARG A 33 0.817 8.792 -2.571 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.294 10.459 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.237 9.519 -4.529 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.487 10.738 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.060 12.156 -3.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.311 10.939 -3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.777 11.218 -5.811 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.157 12.774 -5.296 1.00 0.00 H new ATOM 0 HE ARG A 33 2.946 11.978 -5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.649 14.037 -3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.876 15.222 -3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.517 13.504 -4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.057 14.922 -3.925 1.00 0.00 H new ATOM 463 N LEU A 34 -2.215 7.593 -3.109 1.00 0.00 N ATOM 464 CA LEU A 34 -3.360 6.722 -3.353 1.00 0.00 C ATOM 465 C LEU A 34 -3.986 6.264 -2.039 1.00 0.00 C ATOM 466 O LEU A 34 -5.179 5.966 -1.978 1.00 0.00 O ATOM 467 CB LEU A 34 -2.935 5.508 -4.180 1.00 0.00 C ATOM 468 CG LEU A 34 -1.960 4.544 -3.504 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.703 3.596 -2.576 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.172 3.764 -4.547 1.00 0.00 C ATOM 0 H LEU A 34 -1.309 7.135 -3.204 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.105 7.290 -3.910 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.830 4.952 -4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.480 5.864 -5.104 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.258 5.127 -2.908 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.992 2.918 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.221 4.170 -1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.429 3.020 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.483 3.083 -4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.860 3.192 -5.170 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.608 4.458 -5.171 1.00 0.00 H new ATOM 482 N HIS A 35 -3.173 6.212 -0.989 1.00 0.00 N ATOM 483 CA HIS A 35 -3.647 5.793 0.325 1.00 0.00 C ATOM 484 C HIS A 35 -4.694 6.766 0.860 1.00 0.00 C ATOM 485 O HIS A 35 -5.667 6.358 1.494 1.00 0.00 O ATOM 486 CB HIS A 35 -2.478 5.694 1.305 1.00 0.00 C ATOM 487 CG HIS A 35 -1.844 4.337 1.346 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.538 3.193 1.680 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.574 3.945 1.092 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.721 2.156 1.631 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.523 2.585 1.276 1.00 0.00 N ATOM 0 H HIS A 35 -2.183 6.455 -1.022 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.108 4.811 0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.723 6.431 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.829 5.952 2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.247 4.583 0.799 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.987 1.131 1.845 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.305 2.001 1.158 1.00 0.00 H new ATOM 499 N SER A 36 -4.485 8.053 0.602 1.00 0.00 N ATOM 500 CA SER A 36 -5.408 9.084 1.062 1.00 0.00 C ATOM 501 C SER A 36 -6.591 9.219 0.108 1.00 0.00 C ATOM 502 O SER A 36 -7.062 10.324 -0.162 1.00 0.00 O ATOM 503 CB SER A 36 -4.685 10.426 1.189 1.00 0.00 C ATOM 504 OG SER A 36 -3.510 10.300 1.971 1.00 0.00 O ATOM 0 H SER A 36 -3.685 8.407 0.077 1.00 0.00 H new ATOM 0 HA SER A 36 -5.785 8.789 2.041 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.428 10.799 0.198 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.351 11.160 1.643 1.00 0.00 H new ATOM 0 HG SER A 36 -3.065 11.171 2.036 1.00 0.00 H new