USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, 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 120:sc= 0.333 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.814 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.25! X(o=-8.1!,f=-8.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.37! C(o=-8.1!,f=-9.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.01 K(o=-2,f=-2.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0763 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 32 GLN : amide:sc=-0.00116 X(o=-0.0012,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.605 -9.054 -3.794 1.00 0.00 N ATOM 88 CA GLU A 10 -9.172 -9.321 -3.816 1.00 0.00 C ATOM 89 C GLU A 10 -8.413 -8.169 -4.468 1.00 0.00 C ATOM 90 O GLU A 10 -9.015 -7.236 -5.000 1.00 0.00 O ATOM 91 CB GLU A 10 -8.885 -10.624 -4.565 1.00 0.00 C ATOM 92 CG GLU A 10 -9.381 -11.864 -3.842 1.00 0.00 C ATOM 93 CD GLU A 10 -10.849 -12.143 -4.102 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.225 -12.282 -5.284 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.620 -12.223 -3.123 1.00 0.00 O ATOM 0 HA GLU A 10 -8.831 -9.420 -2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.351 -10.577 -5.549 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.810 -10.712 -4.724 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.790 -12.724 -4.157 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.222 -11.743 -2.770 1.00 0.00 H new ATOM 102 N LYS A 11 -7.087 -8.239 -4.421 1.00 0.00 N ATOM 103 CA LYS A 11 -6.244 -7.204 -5.007 1.00 0.00 C ATOM 104 C LYS A 11 -5.516 -7.729 -6.240 1.00 0.00 C ATOM 105 O LYS A 11 -4.598 -8.544 -6.149 1.00 0.00 O ATOM 106 CB LYS A 11 -5.229 -6.701 -3.977 1.00 0.00 C ATOM 107 CG LYS A 11 -5.857 -6.278 -2.661 1.00 0.00 C ATOM 108 CD LYS A 11 -4.885 -6.435 -1.504 1.00 0.00 C ATOM 109 CE LYS A 11 -5.504 -5.984 -0.190 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.743 -6.490 0.985 1.00 0.00 N ATOM 0 H LYS A 11 -6.573 -9.003 -3.982 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.885 -6.376 -5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.499 -7.487 -3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.685 -5.856 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.180 -5.239 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.748 -6.877 -2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.579 -7.478 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.985 -5.853 -1.702 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.537 -4.895 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.534 -6.336 -0.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.197 -6.161 1.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.733 -7.530 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.767 -6.133 0.946 1.00 0.00 H new ATOM 124 N PRO A 12 -5.931 -7.250 -7.422 1.00 0.00 N ATOM 125 CA PRO A 12 -5.330 -7.655 -8.696 1.00 0.00 C ATOM 126 C PRO A 12 -3.913 -7.118 -8.866 1.00 0.00 C ATOM 127 O PRO A 12 -3.057 -7.773 -9.461 1.00 0.00 O ATOM 128 CB PRO A 12 -6.264 -7.040 -9.741 1.00 0.00 C ATOM 129 CG PRO A 12 -6.891 -5.878 -9.051 1.00 0.00 C ATOM 130 CD PRO A 12 -7.019 -6.275 -7.606 1.00 0.00 C ATOM 0 HA PRO A 12 -5.234 -8.738 -8.775 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.713 -6.724 -10.627 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.016 -7.757 -10.071 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.277 -4.983 -9.157 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.866 -5.649 -9.481 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.907 -5.418 -6.942 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.993 -6.716 -7.395 1.00 0.00 H new ATOM 138 N TYR A 13 -3.672 -5.923 -8.338 1.00 0.00 N ATOM 139 CA TYR A 13 -2.358 -5.297 -8.433 1.00 0.00 C ATOM 140 C TYR A 13 -1.419 -5.834 -7.358 1.00 0.00 C ATOM 141 O TYR A 13 -1.723 -5.772 -6.166 1.00 0.00 O ATOM 142 CB TYR A 13 -2.484 -3.778 -8.304 1.00 0.00 C ATOM 143 CG TYR A 13 -3.596 -3.189 -9.142 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.892 -3.101 -8.650 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.350 -2.719 -10.427 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.911 -2.564 -9.412 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.362 -2.179 -11.196 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.641 -2.104 -10.684 1.00 0.00 C ATOM 149 OH TYR A 13 -6.653 -1.567 -11.447 1.00 0.00 O ATOM 0 H TYR A 13 -4.369 -5.369 -7.840 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 -5.539 -9.409 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.655 -3.524 -7.258 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.539 -3.318 -8.594 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.107 -3.459 -7.654 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.350 -2.777 -10.831 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.913 -2.505 -9.014 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.154 -1.818 -12.192 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.295 -1.290 -12.316 1.00 0.00 H new ATOM 159 N ARG A 14 -0.278 -6.361 -7.787 1.00 0.00 N ATOM 160 CA ARG A 14 0.706 -6.911 -6.862 1.00 0.00 C ATOM 161 C ARG A 14 2.097 -6.354 -7.154 1.00 0.00 C ATOM 162 O ARG A 14 2.620 -6.508 -8.258 1.00 0.00 O ATOM 163 CB ARG A 14 0.727 -8.437 -6.954 1.00 0.00 C ATOM 164 CG ARG A 14 1.105 -9.121 -5.650 1.00 0.00 C ATOM 165 CD ARG A 14 1.034 -10.635 -5.773 1.00 0.00 C ATOM 166 NE ARG A 14 2.025 -11.155 -6.710 1.00 0.00 N ATOM 167 CZ ARG A 14 2.458 -12.411 -6.700 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.988 -13.270 -5.806 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.361 -12.810 -7.586 1.00 0.00 N ATOM 0 H ARG A 14 -0.011 -6.419 -8.770 1.00 0.00 H new ATOM 0 HA ARG A 14 0.421 -6.619 -5.851 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.257 -8.787 -7.266 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.433 -8.736 -7.729 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.114 -8.825 -5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.436 -8.788 -4.856 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.190 -11.086 -4.793 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.036 -10.926 -6.102 1.00 0.00 H new ATOM 0 HE ARG A 14 2.406 -10.519 -7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.293 -12.967 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.322 -14.234 -5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.724 -12.152 -8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.693 -13.775 -7.577 1.00 0.00 H new ATOM 183 N CYS A 15 2.690 -5.706 -6.157 1.00 0.00 N ATOM 184 CA CYS A 15 4.019 -5.124 -6.305 1.00 0.00 C ATOM 185 C CYS A 15 4.989 -6.134 -6.911 1.00 0.00 C ATOM 186 O CYS A 15 4.808 -7.343 -6.777 1.00 0.00 O ATOM 187 CB CYS A 15 4.543 -4.646 -4.950 1.00 0.00 C ATOM 188 SG CYS A 15 6.331 -4.296 -4.926 1.00 0.00 S ATOM 0 H CYS A 15 2.271 -5.571 -5.237 1.00 0.00 H new ATOM 0 HA CYS A 15 3.943 -4.270 -6.978 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.003 -3.744 -4.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.322 -5.404 -4.199 1.00 0.00 H new ATOM 0 HG CYS A 15 6.525 -3.050 -4.611 1.00 0.00 H new ATOM 193 N GLY A 16 6.021 -5.627 -7.579 1.00 0.00 N ATOM 194 CA GLY A 16 7.006 -6.498 -8.196 1.00 0.00 C ATOM 195 C GLY A 16 8.262 -6.636 -7.359 1.00 0.00 C ATOM 196 O GLY A 16 8.908 -7.683 -7.368 1.00 0.00 O ATOM 0 H GLY A 16 6.193 -4.629 -7.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.568 -7.483 -8.353 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.269 -6.106 -9.178 1.00 0.00 H new ATOM 200 N GLU A 17 8.610 -5.576 -6.636 1.00 0.00 N ATOM 201 CA GLU A 17 9.799 -5.585 -5.793 1.00 0.00 C ATOM 202 C GLU A 17 9.681 -6.638 -4.695 1.00 0.00 C ATOM 203 O GLU A 17 10.401 -7.637 -4.697 1.00 0.00 O ATOM 204 CB GLU A 17 10.019 -4.205 -5.169 1.00 0.00 C ATOM 205 CG GLU A 17 11.469 -3.919 -4.819 1.00 0.00 C ATOM 206 CD GLU A 17 12.356 -3.813 -6.044 1.00 0.00 C ATOM 207 OE1 GLU A 17 12.429 -2.712 -6.629 1.00 0.00 O ATOM 208 OE2 GLU A 17 12.975 -4.831 -6.419 1.00 0.00 O ATOM 0 H GLU A 17 8.086 -4.701 -6.617 1.00 0.00 H new ATOM 0 HA GLU A 17 10.655 -5.834 -6.420 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.664 -3.442 -5.862 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.413 -4.123 -4.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.525 -2.989 -4.253 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.845 -4.710 -4.170 1.00 0.00 H new ATOM 215 N CYS A 18 8.767 -6.408 -3.758 1.00 0.00 N ATOM 216 CA CYS A 18 8.553 -7.335 -2.654 1.00 0.00 C ATOM 217 C CYS A 18 7.474 -8.356 -3.002 1.00 0.00 C ATOM 218 O CYS A 18 7.623 -9.548 -2.736 1.00 0.00 O ATOM 219 CB CYS A 18 8.158 -6.570 -1.388 1.00 0.00 C ATOM 220 SG CYS A 18 6.605 -5.631 -1.541 1.00 0.00 S ATOM 0 H CYS A 18 8.162 -5.587 -3.742 1.00 0.00 H new ATOM 0 HA CYS A 18 9.487 -7.867 -2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.063 -7.277 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.962 -5.882 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 18 6.494 -5.170 -2.751 1.00 0.00 H new ATOM 225 N GLY A 19 6.385 -7.879 -3.599 1.00 0.00 N ATOM 226 CA GLY A 19 5.297 -8.763 -3.974 1.00 0.00 C ATOM 227 C GLY A 19 4.002 -8.422 -3.263 1.00 0.00 C ATOM 228 O GLY A 19 3.081 -9.237 -3.209 1.00 0.00 O ATOM 0 H GLY A 19 6.237 -6.896 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.142 -8.707 -5.051 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.574 -9.792 -3.745 1.00 0.00 H new ATOM 232 N LYS A 20 3.931 -7.215 -2.713 1.00 0.00 N ATOM 233 CA LYS A 20 2.740 -6.767 -2.001 1.00 0.00 C ATOM 234 C LYS A 20 1.533 -6.726 -2.932 1.00 0.00 C ATOM 235 O LYS A 20 1.624 -7.107 -4.099 1.00 0.00 O ATOM 236 CB LYS A 20 2.975 -5.383 -1.392 1.00 0.00 C ATOM 237 CG LYS A 20 3.478 -5.425 0.040 1.00 0.00 C ATOM 238 CD LYS A 20 3.037 -4.199 0.822 1.00 0.00 C ATOM 239 CE LYS A 20 3.072 -4.453 2.322 1.00 0.00 C ATOM 240 NZ LYS A 20 4.466 -4.567 2.833 1.00 0.00 N ATOM 0 H LYS A 20 4.685 -6.529 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 20 2.536 -7.479 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.696 -4.843 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.043 -4.818 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.106 -6.324 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.566 -5.487 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.686 -3.358 0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.027 -3.919 0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.561 -3.641 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.526 -5.369 2.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.447 -4.740 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.946 -5.357 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.980 -3.683 2.640 1.00 0.00 H new ATOM 254 N ALA A 21 0.403 -6.261 -2.409 1.00 0.00 N ATOM 255 CA ALA A 21 -0.821 -6.168 -3.194 1.00 0.00 C ATOM 256 C ALA A 21 -1.691 -5.008 -2.720 1.00 0.00 C ATOM 257 O ALA A 21 -1.547 -4.531 -1.594 1.00 0.00 O ATOM 258 CB ALA A 21 -1.596 -7.475 -3.122 1.00 0.00 C ATOM 0 H ALA A 21 0.310 -5.943 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.544 -5.980 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.508 -7.390 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.982 -8.284 -3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.855 -7.688 -2.085 1.00 0.00 H new ATOM 264 N PHE A 22 -2.593 -4.559 -3.586 1.00 0.00 N ATOM 265 CA PHE A 22 -3.485 -3.453 -3.255 1.00 0.00 C ATOM 266 C PHE A 22 -4.710 -3.453 -4.165 1.00 0.00 C ATOM 267 O PHE A 22 -4.604 -3.695 -5.367 1.00 0.00 O ATOM 268 CB PHE A 22 -2.745 -2.119 -3.377 1.00 0.00 C ATOM 269 CG PHE A 22 -1.462 -2.073 -2.598 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.307 -2.648 -3.103 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.410 -1.453 -1.359 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.875 -2.607 -2.389 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.230 -1.408 -0.641 1.00 0.00 C ATOM 274 CZ PHE A 22 0.914 -1.987 -1.156 1.00 0.00 C ATOM 0 H PHE A 22 -2.726 -4.943 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.818 -3.583 -2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.530 -1.927 -4.428 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.399 -1.317 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.331 -3.134 -4.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.301 -1.000 -0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.768 -3.060 -2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.202 -0.920 0.322 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.837 -1.955 -0.595 1.00 0.00 H new ATOM 284 N ALA A 23 -5.872 -3.178 -3.582 1.00 0.00 N ATOM 285 CA ALA A 23 -7.118 -3.144 -4.338 1.00 0.00 C ATOM 286 C ALA A 23 -7.068 -2.080 -5.429 1.00 0.00 C ATOM 287 O ALA A 23 -7.601 -2.273 -6.522 1.00 0.00 O ATOM 288 CB ALA A 23 -8.295 -2.895 -3.407 1.00 0.00 C ATOM 0 H ALA A 23 -5.977 -2.975 -2.588 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.250 -4.114 -4.818 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.218 -2.872 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.350 -3.694 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.162 -1.940 -2.899 1.00 0.00 H new ATOM 294 N GLN A 24 -6.427 -0.956 -5.125 1.00 0.00 N ATOM 295 CA GLN A 24 -6.310 0.139 -6.080 1.00 0.00 C ATOM 296 C GLN A 24 -4.847 0.445 -6.381 1.00 0.00 C ATOM 297 O GLN A 24 -3.954 0.077 -5.617 1.00 0.00 O ATOM 298 CB GLN A 24 -7.004 1.391 -5.540 1.00 0.00 C ATOM 299 CG GLN A 24 -8.519 1.346 -5.658 1.00 0.00 C ATOM 300 CD GLN A 24 -9.178 0.678 -4.468 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.666 0.731 -3.349 1.00 0.00 O ATOM 302 NE2 GLN A 24 -10.320 0.043 -4.702 1.00 0.00 N ATOM 0 H GLN A 24 -5.981 -0.780 -4.225 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.796 -0.167 -7.006 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.733 1.523 -4.492 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.632 2.263 -6.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.902 2.362 -5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.793 0.811 -6.568 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.709 0.024 -5.645 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.808 -0.426 -3.939 1.00 0.00 H new ATOM 311 N LYS A 25 -4.607 1.119 -7.501 1.00 0.00 N ATOM 312 CA LYS A 25 -3.252 1.476 -7.905 1.00 0.00 C ATOM 313 C LYS A 25 -2.683 2.564 -6.999 1.00 0.00 C ATOM 314 O LYS A 25 -1.591 2.419 -6.450 1.00 0.00 O ATOM 315 CB LYS A 25 -3.240 1.951 -9.359 1.00 0.00 C ATOM 316 CG LYS A 25 -3.025 0.831 -10.363 1.00 0.00 C ATOM 317 CD LYS A 25 -1.607 0.289 -10.299 1.00 0.00 C ATOM 318 CE LYS A 25 -0.579 1.405 -10.401 1.00 0.00 C ATOM 319 NZ LYS A 25 0.726 0.910 -10.921 1.00 0.00 N ATOM 0 H LYS A 25 -5.334 1.429 -8.146 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.627 0.588 -7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.185 2.448 -9.578 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.453 2.695 -9.483 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.733 0.025 -10.168 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.230 1.198 -11.369 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.465 -0.253 -9.364 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.452 -0.425 -11.108 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.958 2.189 -11.057 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.432 1.854 -9.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.400 1.700 -10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.100 0.180 -10.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.591 0.504 -11.869 1.00 0.00 H new ATOM 333 N ALA A 26 -3.431 3.652 -6.847 1.00 0.00 N ATOM 334 CA ALA A 26 -3.002 4.762 -6.005 1.00 0.00 C ATOM 335 C ALA A 26 -2.396 4.259 -4.700 1.00 0.00 C ATOM 336 O ALA A 26 -1.494 4.883 -4.142 1.00 0.00 O ATOM 337 CB ALA A 26 -4.173 5.692 -5.722 1.00 0.00 C ATOM 0 H ALA A 26 -4.337 3.788 -7.296 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.232 5.317 -6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.839 6.517 -5.092 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.560 6.087 -6.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.960 5.140 -5.209 1.00 0.00 H new ATOM 343 N ASN A 27 -2.897 3.126 -4.217 1.00 0.00 N ATOM 344 CA ASN A 27 -2.405 2.540 -2.976 1.00 0.00 C ATOM 345 C ASN A 27 -1.082 1.815 -3.204 1.00 0.00 C ATOM 346 O ASN A 27 -0.219 1.783 -2.325 1.00 0.00 O ATOM 347 CB ASN A 27 -3.439 1.570 -2.401 1.00 0.00 C ATOM 348 CG ASN A 27 -3.142 1.194 -0.962 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.025 1.380 -0.478 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.143 0.663 -0.270 1.00 0.00 N ATOM 0 H ASN A 27 -3.643 2.596 -4.667 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.238 3.347 -2.263 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.429 2.023 -2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.465 0.667 -3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.003 0.391 0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.052 0.527 -0.711 1.00 0.00 H new ATOM 357 N LEU A 28 -0.929 1.233 -4.388 1.00 0.00 N ATOM 358 CA LEU A 28 0.289 0.508 -4.733 1.00 0.00 C ATOM 359 C LEU A 28 1.400 1.472 -5.136 1.00 0.00 C ATOM 360 O LEU A 28 2.503 1.428 -4.591 1.00 0.00 O ATOM 361 CB LEU A 28 0.015 -0.477 -5.871 1.00 0.00 C ATOM 362 CG LEU A 28 1.230 -0.908 -6.692 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.152 -1.786 -5.861 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.790 -1.638 -7.953 1.00 0.00 C ATOM 0 H LEU A 28 -1.633 1.249 -5.126 1.00 0.00 H new ATOM 0 HA LEU A 28 0.615 -0.046 -3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.448 -1.369 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.714 -0.028 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 28 1.781 -0.014 -6.986 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.011 -2.083 -6.462 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.495 -1.230 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.612 -2.675 -5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.668 -1.937 -8.525 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.216 -2.523 -7.679 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.170 -0.977 -8.559 1.00 0.00 H new ATOM 376 N THR A 29 1.102 2.345 -6.094 1.00 0.00 N ATOM 377 CA THR A 29 2.075 3.320 -6.570 1.00 0.00 C ATOM 378 C THR A 29 2.765 4.021 -5.405 1.00 0.00 C ATOM 379 O THR A 29 3.978 4.225 -5.424 1.00 0.00 O ATOM 380 CB THR A 29 1.413 4.379 -7.473 1.00 0.00 C ATOM 381 OG1 THR A 29 0.955 3.771 -8.685 1.00 0.00 O ATOM 382 CG2 THR A 29 2.390 5.498 -7.798 1.00 0.00 C ATOM 0 H THR A 29 0.194 2.396 -6.555 1.00 0.00 H new ATOM 0 HA THR A 29 2.816 2.771 -7.150 1.00 0.00 H new ATOM 0 HB THR A 29 0.564 4.804 -6.937 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.534 4.450 -9.253 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.901 6.234 -8.436 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.715 5.977 -6.874 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.256 5.086 -8.317 1.00 0.00 H new ATOM 390 N GLN A 30 1.984 4.386 -4.394 1.00 0.00 N ATOM 391 CA GLN A 30 2.522 5.065 -3.221 1.00 0.00 C ATOM 392 C GLN A 30 3.402 4.124 -2.404 1.00 0.00 C ATOM 393 O GLN A 30 4.321 4.563 -1.711 1.00 0.00 O ATOM 394 CB GLN A 30 1.384 5.603 -2.350 1.00 0.00 C ATOM 395 CG GLN A 30 0.653 4.523 -1.570 1.00 0.00 C ATOM 396 CD GLN A 30 -0.216 5.089 -0.464 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.499 6.287 -0.433 1.00 0.00 O ATOM 398 NE2 GLN A 30 -0.644 4.229 0.453 1.00 0.00 N ATOM 0 H GLN A 30 0.978 4.223 -4.363 1.00 0.00 H new ATOM 0 HA GLN A 30 3.134 5.900 -3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.788 6.335 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.670 6.128 -2.984 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.033 3.943 -2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.381 3.836 -1.139 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.385 3.244 0.389 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.231 4.553 1.221 1.00 0.00 H new ATOM 407 N HIS A 31 3.114 2.829 -2.489 1.00 0.00 N ATOM 408 CA HIS A 31 3.880 1.826 -1.758 1.00 0.00 C ATOM 409 C HIS A 31 5.266 1.647 -2.371 1.00 0.00 C ATOM 410 O HIS A 31 6.266 1.578 -1.657 1.00 0.00 O ATOM 411 CB HIS A 31 3.136 0.491 -1.750 1.00 0.00 C ATOM 412 CG HIS A 31 4.043 -0.700 -1.717 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.538 -1.237 -0.547 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.544 -1.460 -2.719 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.305 -2.275 -0.831 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.325 -2.432 -2.143 1.00 0.00 N ATOM 0 H HIS A 31 2.356 2.450 -3.057 1.00 0.00 H new ATOM 0 HA HIS A 31 3.999 2.173 -0.731 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.475 0.458 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.504 0.431 -2.636 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.363 -1.327 -3.775 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.827 -2.890 -0.113 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.837 -3.157 -2.646 1.00 0.00 H new ATOM 424 N GLN A 32 5.315 1.570 -3.697 1.00 0.00 N ATOM 425 CA GLN A 32 6.578 1.397 -4.405 1.00 0.00 C ATOM 426 C GLN A 32 7.605 2.426 -3.946 1.00 0.00 C ATOM 427 O GLN A 32 8.809 2.170 -3.972 1.00 0.00 O ATOM 428 CB GLN A 32 6.360 1.515 -5.915 1.00 0.00 C ATOM 429 CG GLN A 32 5.175 0.711 -6.424 1.00 0.00 C ATOM 430 CD GLN A 32 5.171 0.568 -7.933 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.170 1.561 -8.662 1.00 0.00 O ATOM 432 NE2 GLN A 32 5.170 -0.671 -8.411 1.00 0.00 N ATOM 0 H GLN A 32 4.496 1.625 -4.302 1.00 0.00 H new ATOM 0 HA GLN A 32 6.961 0.402 -4.176 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.213 2.564 -6.171 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.261 1.184 -6.431 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.191 -0.279 -5.969 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.250 1.193 -6.106 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.171 -1.465 -7.770 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.168 -0.829 -9.419 1.00 0.00 H new ATOM 441 N ARG A 33 7.122 3.590 -3.525 1.00 0.00 N ATOM 442 CA ARG A 33 7.999 4.659 -3.061 1.00 0.00 C ATOM 443 C ARG A 33 8.953 4.150 -1.984 1.00 0.00 C ATOM 444 O ARG A 33 10.022 4.721 -1.767 1.00 0.00 O ATOM 445 CB ARG A 33 7.173 5.825 -2.515 1.00 0.00 C ATOM 446 CG ARG A 33 6.148 6.359 -3.503 1.00 0.00 C ATOM 447 CD ARG A 33 5.862 7.834 -3.266 1.00 0.00 C ATOM 448 NE ARG A 33 6.900 8.690 -3.834 1.00 0.00 N ATOM 449 CZ ARG A 33 7.057 8.888 -5.138 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.247 8.295 -6.004 1.00 0.00 N ATOM 451 NH2 ARG A 33 8.024 9.682 -5.578 1.00 0.00 N ATOM 0 H ARG A 33 6.128 3.817 -3.495 1.00 0.00 H new ATOM 0 HA ARG A 33 8.588 5.006 -3.910 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.659 5.503 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.846 6.634 -2.229 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.513 6.217 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.223 5.789 -3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.899 8.092 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.784 8.021 -2.195 1.00 0.00 H new ATOM 0 HE ARG A 33 7.539 9.162 -3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.501 7.685 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.370 8.449 -7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.648 10.141 -4.915 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.144 9.833 -6.580 1.00 0.00 H new ATOM 465 N ILE A 34 8.558 3.073 -1.312 1.00 0.00 N ATOM 466 CA ILE A 34 9.378 2.488 -0.259 1.00 0.00 C ATOM 467 C ILE A 34 10.635 1.843 -0.834 1.00 0.00 C ATOM 468 O ILE A 34 11.701 1.878 -0.219 1.00 0.00 O ATOM 469 CB ILE A 34 8.595 1.432 0.543 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.519 0.119 -0.239 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.199 1.942 0.869 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.841 -0.999 0.522 1.00 0.00 C ATOM 0 H ILE A 34 7.676 2.589 -1.478 1.00 0.00 H new ATOM 0 HA ILE A 34 9.663 3.302 0.407 1.00 0.00 H new ATOM 0 HB ILE A 34 9.120 1.245 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.981 0.291 -1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.528 -0.194 -0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.658 1.184 1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.274 2.854 1.461 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.664 2.154 -0.057 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.823 -1.899 -0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.391 -1.199 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.820 -0.706 0.766 1.00 0.00 H new ATOM 484 N HIS A 35 10.503 1.257 -2.020 1.00 0.00 N ATOM 485 CA HIS A 35 11.629 0.606 -2.680 1.00 0.00 C ATOM 486 C HIS A 35 12.473 1.623 -3.442 1.00 0.00 C ATOM 487 O HIS A 35 13.703 1.580 -3.402 1.00 0.00 O ATOM 488 CB HIS A 35 11.130 -0.478 -3.636 1.00 0.00 C ATOM 489 CG HIS A 35 10.195 -1.457 -2.995 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.557 -2.256 -1.931 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.906 -1.763 -3.273 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.531 -3.013 -1.583 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.517 -2.732 -2.381 1.00 0.00 N ATOM 0 H HIS A 35 9.628 1.220 -2.543 1.00 0.00 H new ATOM 0 HA HIS A 35 12.251 0.145 -1.913 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.626 -0.004 -4.478 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.987 -1.017 -4.040 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.473 -2.262 -1.483 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.297 -1.327 -4.051 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.523 -3.738 -0.782 1.00 0.00 H new