USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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= 0.0598 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -0.796 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.85! K(o=-9.4!,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.79! C(o=-9.4!,f=-11!) 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+ -161:sc= -0.0432 (180deg=-0.293) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.71 K(o=-1.7,f=-2.3) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 32 GLN : amide:sc= -0.326 K(o=-0.33,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.587 -9.207 -4.008 1.00 0.00 N ATOM 88 CA GLU A 10 -9.149 -9.451 -3.979 1.00 0.00 C ATOM 89 C GLU A 10 -8.389 -8.301 -4.635 1.00 0.00 C ATOM 90 O GLU A 10 -8.978 -7.460 -5.314 1.00 0.00 O ATOM 91 CB GLU A 10 -8.818 -10.766 -4.688 1.00 0.00 C ATOM 92 CG GLU A 10 -9.154 -12.000 -3.868 1.00 0.00 C ATOM 93 CD GLU A 10 -10.603 -12.028 -3.422 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.493 -11.926 -4.293 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.847 -12.152 -2.204 1.00 0.00 O ATOM 0 HA GLU A 10 -8.839 -9.521 -2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.362 -10.808 -5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.756 -10.780 -4.932 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.942 -12.892 -4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.507 -12.036 -2.991 1.00 0.00 H new ATOM 102 N LYS A 11 -7.077 -8.273 -4.427 1.00 0.00 N ATOM 103 CA LYS A 11 -6.234 -7.228 -4.997 1.00 0.00 C ATOM 104 C LYS A 11 -5.491 -7.740 -6.227 1.00 0.00 C ATOM 105 O LYS A 11 -4.572 -8.553 -6.133 1.00 0.00 O ATOM 106 CB LYS A 11 -5.232 -6.727 -3.954 1.00 0.00 C ATOM 107 CG LYS A 11 -5.882 -6.235 -2.673 1.00 0.00 C ATOM 108 CD LYS A 11 -4.903 -6.245 -1.511 1.00 0.00 C ATOM 109 CE LYS A 11 -5.310 -5.256 -0.430 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.498 -5.728 0.334 1.00 0.00 N ATOM 0 H LYS A 11 -6.574 -8.962 -3.868 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.877 -6.402 -5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.538 -7.532 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.644 -5.918 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.261 -5.224 -2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.739 -6.865 -2.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.850 -7.248 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.905 -5.999 -1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.476 -5.102 0.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.531 -4.291 -0.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.744 -5.027 1.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.302 -5.851 -0.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.279 -6.637 0.790 1.00 0.00 H new ATOM 124 N PRO A 12 -5.897 -7.253 -7.409 1.00 0.00 N ATOM 125 CA PRO A 12 -5.281 -7.647 -8.680 1.00 0.00 C ATOM 126 C PRO A 12 -3.865 -7.102 -8.831 1.00 0.00 C ATOM 127 O PRO A 12 -2.989 -7.768 -9.384 1.00 0.00 O ATOM 128 CB PRO A 12 -6.207 -7.026 -9.729 1.00 0.00 C ATOM 129 CG PRO A 12 -6.846 -5.873 -9.036 1.00 0.00 C ATOM 130 CD PRO A 12 -6.987 -6.282 -7.596 1.00 0.00 C ATOM 0 HA PRO A 12 -5.180 -8.729 -8.767 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.649 -6.700 -10.607 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.952 -7.743 -10.073 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.235 -4.975 -9.129 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.818 -5.644 -9.474 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.885 -5.430 -6.924 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.961 -6.729 -7.399 1.00 0.00 H new ATOM 138 N TYR A 13 -3.647 -5.889 -8.336 1.00 0.00 N ATOM 139 CA TYR A 13 -2.336 -5.255 -8.418 1.00 0.00 C ATOM 140 C TYR A 13 -1.395 -5.810 -7.354 1.00 0.00 C ATOM 141 O TYR A 13 -1.690 -5.757 -6.160 1.00 0.00 O ATOM 142 CB TYR A 13 -2.470 -3.739 -8.257 1.00 0.00 C ATOM 143 CG TYR A 13 -3.578 -3.137 -9.091 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.868 -3.021 -8.588 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.335 -2.682 -10.381 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.884 -2.472 -9.346 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.344 -2.130 -11.146 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.617 -2.028 -10.624 1.00 0.00 C ATOM 149 OH TYR A 13 -6.626 -1.479 -11.382 1.00 0.00 O ATOM 0 H TYR A 13 -4.360 -5.325 -7.874 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.914 -5.474 -9.399 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.651 -3.508 -7.207 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.525 -3.268 -8.529 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.080 -3.366 -7.587 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.340 -2.761 -10.793 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.882 -2.391 -8.940 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.138 -1.780 -12.147 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.272 -1.216 -12.257 1.00 0.00 H new ATOM 159 N ARG A 14 -0.260 -6.341 -7.796 1.00 0.00 N ATOM 160 CA ARG A 14 0.726 -6.907 -6.883 1.00 0.00 C ATOM 161 C ARG A 14 2.117 -6.351 -7.172 1.00 0.00 C ATOM 162 O ARG A 14 2.626 -6.470 -8.287 1.00 0.00 O ATOM 163 CB ARG A 14 0.741 -8.432 -6.997 1.00 0.00 C ATOM 164 CG ARG A 14 1.123 -9.136 -5.704 1.00 0.00 C ATOM 165 CD ARG A 14 1.117 -10.647 -5.870 1.00 0.00 C ATOM 166 NE ARG A 14 1.223 -11.339 -4.588 1.00 0.00 N ATOM 167 CZ ARG A 14 1.535 -12.624 -4.470 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.772 -13.354 -5.551 1.00 0.00 N ATOM 169 NH2 ARG A 14 1.612 -13.182 -3.268 1.00 0.00 N ATOM 0 H ARG A 14 -0.000 -6.391 -8.781 1.00 0.00 H new ATOM 0 HA ARG A 14 0.446 -6.628 -5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.246 -8.774 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.442 -8.723 -7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.113 -8.807 -5.388 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.427 -8.853 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.199 -10.953 -6.372 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.946 -10.944 -6.512 1.00 0.00 H new ATOM 0 HE ARG A 14 1.048 -10.806 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.715 -12.929 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.012 -14.341 -5.457 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.431 -12.623 -2.434 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.852 -14.169 -3.179 1.00 0.00 H new ATOM 183 N CYS A 15 2.726 -5.741 -6.161 1.00 0.00 N ATOM 184 CA CYS A 15 4.058 -5.165 -6.305 1.00 0.00 C ATOM 185 C CYS A 15 5.029 -6.181 -6.900 1.00 0.00 C ATOM 186 O CYS A 15 4.821 -7.389 -6.795 1.00 0.00 O ATOM 187 CB CYS A 15 4.576 -4.681 -4.949 1.00 0.00 C ATOM 188 SG CYS A 15 6.370 -4.363 -4.910 1.00 0.00 S ATOM 0 H CYS A 15 2.318 -5.633 -5.232 1.00 0.00 H new ATOM 0 HA CYS A 15 3.988 -4.315 -6.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.049 -3.766 -4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.333 -5.427 -4.192 1.00 0.00 H new ATOM 0 HG CYS A 15 6.583 -3.117 -4.607 1.00 0.00 H new ATOM 193 N GLY A 16 6.090 -5.681 -7.525 1.00 0.00 N ATOM 194 CA GLY A 16 7.077 -6.558 -8.127 1.00 0.00 C ATOM 195 C GLY A 16 8.315 -6.716 -7.266 1.00 0.00 C ATOM 196 O GLY A 16 8.935 -7.779 -7.250 1.00 0.00 O ATOM 0 H GLY A 16 6.284 -4.685 -7.625 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.631 -7.537 -8.300 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.364 -6.162 -9.101 1.00 0.00 H new ATOM 200 N GLU A 17 8.675 -5.656 -6.550 1.00 0.00 N ATOM 201 CA GLU A 17 9.848 -5.683 -5.684 1.00 0.00 C ATOM 202 C GLU A 17 9.691 -6.730 -4.586 1.00 0.00 C ATOM 203 O GLU A 17 10.398 -7.738 -4.566 1.00 0.00 O ATOM 204 CB GLU A 17 10.081 -4.305 -5.061 1.00 0.00 C ATOM 205 CG GLU A 17 11.508 -4.084 -4.589 1.00 0.00 C ATOM 206 CD GLU A 17 11.909 -5.035 -3.478 1.00 0.00 C ATOM 207 OE1 GLU A 17 11.126 -5.192 -2.519 1.00 0.00 O ATOM 208 OE2 GLU A 17 13.008 -5.622 -3.569 1.00 0.00 O ATOM 0 H GLU A 17 8.172 -4.769 -6.552 1.00 0.00 H new ATOM 0 HA GLU A 17 10.711 -5.949 -6.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.826 -3.537 -5.792 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.404 -4.178 -4.216 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.189 -4.208 -5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.616 -3.057 -4.240 1.00 0.00 H new ATOM 215 N CYS A 18 8.758 -6.485 -3.672 1.00 0.00 N ATOM 216 CA CYS A 18 8.506 -7.404 -2.569 1.00 0.00 C ATOM 217 C CYS A 18 7.416 -8.408 -2.935 1.00 0.00 C ATOM 218 O CYS A 18 7.535 -9.600 -2.654 1.00 0.00 O ATOM 219 CB CYS A 18 8.100 -6.629 -1.314 1.00 0.00 C ATOM 220 SG CYS A 18 6.573 -5.655 -1.503 1.00 0.00 S ATOM 0 H CYS A 18 8.163 -5.656 -3.674 1.00 0.00 H new ATOM 0 HA CYS A 18 9.427 -7.951 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.970 -7.333 -0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.913 -5.959 -1.035 1.00 0.00 H new ATOM 0 HG CYS A 18 6.490 -5.211 -2.722 1.00 0.00 H new ATOM 225 N GLY A 19 6.353 -7.916 -3.565 1.00 0.00 N ATOM 226 CA GLY A 19 5.258 -8.782 -3.959 1.00 0.00 C ATOM 227 C GLY A 19 3.962 -8.435 -3.255 1.00 0.00 C ATOM 228 O GLY A 19 3.033 -9.242 -3.212 1.00 0.00 O ATOM 0 H GLY A 19 6.231 -6.933 -3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.113 -8.711 -5.037 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.521 -9.817 -3.740 1.00 0.00 H new ATOM 232 N LYS A 20 3.896 -7.229 -2.699 1.00 0.00 N ATOM 233 CA LYS A 20 2.705 -6.776 -1.993 1.00 0.00 C ATOM 234 C LYS A 20 1.499 -6.740 -2.926 1.00 0.00 C ATOM 235 O LYS A 20 1.584 -7.155 -4.081 1.00 0.00 O ATOM 236 CB LYS A 20 2.940 -5.387 -1.393 1.00 0.00 C ATOM 237 CG LYS A 20 3.431 -5.421 0.044 1.00 0.00 C ATOM 238 CD LYS A 20 3.011 -4.175 0.806 1.00 0.00 C ATOM 239 CE LYS A 20 3.190 -4.352 2.306 1.00 0.00 C ATOM 240 NZ LYS A 20 2.226 -5.339 2.867 1.00 0.00 N ATOM 0 H LYS A 20 4.655 -6.548 -2.725 1.00 0.00 H new ATOM 0 HA LYS A 20 2.499 -7.483 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.668 -4.855 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.011 -4.819 -1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.035 -6.305 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.518 -5.507 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.601 -3.323 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.968 -3.948 0.587 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.208 -4.680 2.514 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.057 -3.391 2.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.150 -5.204 3.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.293 -5.200 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.561 -6.303 2.668 1.00 0.00 H new ATOM 254 N ALA A 21 0.377 -6.240 -2.418 1.00 0.00 N ATOM 255 CA ALA A 21 -0.844 -6.147 -3.208 1.00 0.00 C ATOM 256 C ALA A 21 -1.720 -4.993 -2.731 1.00 0.00 C ATOM 257 O ALA A 21 -1.587 -4.526 -1.599 1.00 0.00 O ATOM 258 CB ALA A 21 -1.615 -7.457 -3.145 1.00 0.00 C ATOM 0 H ALA A 21 0.289 -5.893 -1.463 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.563 -5.953 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.525 -7.373 -3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.996 -8.263 -3.540 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.877 -7.675 -2.110 1.00 0.00 H new ATOM 264 N PHE A 22 -2.615 -4.537 -3.601 1.00 0.00 N ATOM 265 CA PHE A 22 -3.512 -3.436 -3.268 1.00 0.00 C ATOM 266 C PHE A 22 -4.733 -3.434 -4.183 1.00 0.00 C ATOM 267 O PHE A 22 -4.623 -3.688 -5.382 1.00 0.00 O ATOM 268 CB PHE A 22 -2.775 -2.099 -3.379 1.00 0.00 C ATOM 269 CG PHE A 22 -1.493 -2.054 -2.597 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.337 -2.624 -3.104 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.446 -1.443 -1.354 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.844 -2.584 -2.388 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.267 -1.400 -0.633 1.00 0.00 C ATOM 274 CZ PHE A 22 0.879 -1.972 -1.150 1.00 0.00 C ATOM 0 H PHE A 22 -2.739 -4.912 -4.541 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.850 -3.573 -2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.558 -1.899 -4.428 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.432 -1.301 -3.031 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.359 -3.105 -4.070 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.340 -0.996 -0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.739 -3.031 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.242 -0.919 0.334 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.800 -1.941 -0.588 1.00 0.00 H new ATOM 284 N ALA A 23 -5.895 -3.146 -3.608 1.00 0.00 N ATOM 285 CA ALA A 23 -7.137 -3.109 -4.370 1.00 0.00 C ATOM 286 C ALA A 23 -7.090 -2.028 -5.445 1.00 0.00 C ATOM 287 O ALA A 23 -7.631 -2.202 -6.536 1.00 0.00 O ATOM 288 CB ALA A 23 -8.320 -2.882 -3.441 1.00 0.00 C ATOM 0 H ALA A 23 -6.003 -2.935 -2.616 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.259 -4.072 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.241 -2.857 -4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.373 -3.693 -2.714 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.195 -1.934 -2.918 1.00 0.00 H new ATOM 294 N GLN A 24 -6.440 -0.913 -5.127 1.00 0.00 N ATOM 295 CA GLN A 24 -6.324 0.196 -6.066 1.00 0.00 C ATOM 296 C GLN A 24 -4.860 0.514 -6.355 1.00 0.00 C ATOM 297 O GLN A 24 -3.972 0.166 -5.577 1.00 0.00 O ATOM 298 CB GLN A 24 -7.028 1.436 -5.513 1.00 0.00 C ATOM 299 CG GLN A 24 -8.516 1.479 -5.820 1.00 0.00 C ATOM 300 CD GLN A 24 -9.297 2.300 -4.813 1.00 0.00 C ATOM 301 OE1 GLN A 24 -9.745 3.407 -5.111 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.464 1.760 -3.611 1.00 0.00 N ATOM 0 H GLN A 24 -5.986 -0.754 -4.227 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.804 -0.099 -6.999 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.887 1.472 -4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.555 2.327 -5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.665 1.895 -6.816 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.909 0.462 -5.837 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.075 0.839 -3.407 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.981 2.266 -2.892 1.00 0.00 H new ATOM 311 N LYS A 25 -4.615 1.178 -7.480 1.00 0.00 N ATOM 312 CA LYS A 25 -3.260 1.545 -7.872 1.00 0.00 C ATOM 313 C LYS A 25 -2.698 2.622 -6.950 1.00 0.00 C ATOM 314 O LYS A 25 -1.615 2.468 -6.386 1.00 0.00 O ATOM 315 CB LYS A 25 -3.242 2.039 -9.321 1.00 0.00 C ATOM 316 CG LYS A 25 -3.008 0.935 -10.337 1.00 0.00 C ATOM 317 CD LYS A 25 -1.583 0.410 -10.272 1.00 0.00 C ATOM 318 CE LYS A 25 -0.568 1.538 -10.378 1.00 0.00 C ATOM 319 NZ LYS A 25 0.740 1.059 -10.903 1.00 0.00 N ATOM 0 H LYS A 25 -5.338 1.473 -8.136 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.633 0.658 -7.789 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.191 2.529 -9.541 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.462 2.792 -9.429 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.706 0.118 -10.155 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.212 1.312 -11.339 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.435 -0.128 -9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.420 -0.304 -11.079 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.958 2.318 -11.032 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.422 1.989 -9.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.404 1.857 -10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.125 0.333 -10.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.606 0.652 -11.850 1.00 0.00 H new ATOM 333 N ALA A 26 -3.443 3.712 -6.799 1.00 0.00 N ATOM 334 CA ALA A 26 -3.021 4.813 -5.942 1.00 0.00 C ATOM 335 C ALA A 26 -2.420 4.296 -4.639 1.00 0.00 C ATOM 336 O ALA A 26 -1.523 4.915 -4.070 1.00 0.00 O ATOM 337 CB ALA A 26 -4.195 5.737 -5.653 1.00 0.00 C ATOM 0 H ALA A 26 -4.342 3.856 -7.259 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.251 5.376 -6.469 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.865 6.555 -5.012 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.578 6.142 -6.590 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.984 5.177 -5.150 1.00 0.00 H new ATOM 343 N ASN A 27 -2.922 3.157 -4.173 1.00 0.00 N ATOM 344 CA ASN A 27 -2.435 2.557 -2.936 1.00 0.00 C ATOM 345 C ASN A 27 -1.115 1.828 -3.168 1.00 0.00 C ATOM 346 O ASN A 27 -0.250 1.792 -2.292 1.00 0.00 O ATOM 347 CB ASN A 27 -3.474 1.586 -2.372 1.00 0.00 C ATOM 348 CG ASN A 27 -3.182 1.197 -0.935 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.147 1.564 -0.379 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.097 0.451 -0.327 1.00 0.00 N ATOM 0 H ASN A 27 -3.665 2.631 -4.633 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.266 3.357 -2.215 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.462 2.043 -2.428 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.502 0.689 -2.990 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.956 0.159 0.640 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.940 0.170 -0.827 1.00 0.00 H new ATOM 357 N LEU A 28 -0.966 1.249 -4.354 1.00 0.00 N ATOM 358 CA LEU A 28 0.249 0.521 -4.704 1.00 0.00 C ATOM 359 C LEU A 28 1.369 1.483 -5.086 1.00 0.00 C ATOM 360 O LEU A 28 2.474 1.414 -4.545 1.00 0.00 O ATOM 361 CB LEU A 28 -0.025 -0.445 -5.857 1.00 0.00 C ATOM 362 CG LEU A 28 1.193 -0.878 -6.674 1.00 0.00 C ATOM 363 CD1 LEU A 28 2.105 -1.767 -5.843 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.757 -1.596 -7.943 1.00 0.00 C ATOM 0 H LEU A 28 -1.672 1.269 -5.090 1.00 0.00 H new ATOM 0 HA LEU A 28 0.566 -0.048 -3.830 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.501 -1.338 -5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.743 0.021 -6.532 1.00 0.00 H new ATOM 0 HG LEU A 28 1.751 0.014 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.966 -2.065 -6.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.446 -1.219 -4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.558 -2.655 -5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.637 -1.897 -8.512 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.176 -2.480 -7.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.145 -0.927 -8.548 1.00 0.00 H new ATOM 376 N THR A 29 1.077 2.382 -6.021 1.00 0.00 N ATOM 377 CA THR A 29 2.059 3.359 -6.475 1.00 0.00 C ATOM 378 C THR A 29 2.731 4.052 -5.295 1.00 0.00 C ATOM 379 O THR A 29 3.940 4.281 -5.306 1.00 0.00 O ATOM 380 CB THR A 29 1.413 4.424 -7.382 1.00 0.00 C ATOM 381 OG1 THR A 29 0.987 3.827 -8.611 1.00 0.00 O ATOM 382 CG2 THR A 29 2.391 5.552 -7.672 1.00 0.00 C ATOM 0 H THR A 29 0.168 2.454 -6.479 1.00 0.00 H new ATOM 0 HA THR A 29 2.809 2.812 -7.046 1.00 0.00 H new ATOM 0 HB THR A 29 0.549 4.838 -6.862 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.576 4.510 -9.181 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.913 6.292 -8.314 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.691 6.023 -6.736 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.271 5.150 -8.174 1.00 0.00 H new ATOM 390 N GLN A 30 1.940 4.382 -4.280 1.00 0.00 N ATOM 391 CA GLN A 30 2.460 5.050 -3.092 1.00 0.00 C ATOM 392 C GLN A 30 3.352 4.110 -2.287 1.00 0.00 C ATOM 393 O GLN A 30 4.220 4.555 -1.535 1.00 0.00 O ATOM 394 CB GLN A 30 1.310 5.554 -2.219 1.00 0.00 C ATOM 395 CG GLN A 30 0.598 4.450 -1.454 1.00 0.00 C ATOM 396 CD GLN A 30 -0.131 4.965 -0.229 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.810 5.991 -0.282 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.006 4.255 0.884 1.00 0.00 N ATOM 0 H GLN A 30 0.937 4.198 -4.256 1.00 0.00 H new ATOM 0 HA GLN A 30 3.059 5.901 -3.417 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.697 6.285 -1.509 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.587 6.073 -2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.114 3.956 -2.115 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.325 3.697 -1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.578 3.411 0.883 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.461 4.554 1.740 1.00 0.00 H new ATOM 407 N HIS A 31 3.132 2.809 -2.449 1.00 0.00 N ATOM 408 CA HIS A 31 3.916 1.807 -1.736 1.00 0.00 C ATOM 409 C HIS A 31 5.291 1.638 -2.375 1.00 0.00 C ATOM 410 O HIS A 31 6.304 1.575 -1.680 1.00 0.00 O ATOM 411 CB HIS A 31 3.179 0.467 -1.723 1.00 0.00 C ATOM 412 CG HIS A 31 4.092 -0.719 -1.709 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.570 -1.288 -0.547 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.615 -1.446 -2.725 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.348 -2.312 -0.849 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.392 -2.430 -2.164 1.00 0.00 N ATOM 0 H HIS A 31 2.418 2.424 -3.067 1.00 0.00 H new ATOM 0 HA HIS A 31 4.051 2.149 -0.710 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.531 0.427 -0.847 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.534 0.408 -2.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.452 -1.282 -3.780 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.861 -2.945 -0.141 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.917 -3.137 -2.679 1.00 0.00 H new ATOM 424 N GLN A 32 5.317 1.565 -3.702 1.00 0.00 N ATOM 425 CA GLN A 32 6.567 1.401 -4.434 1.00 0.00 C ATOM 426 C GLN A 32 7.596 2.436 -3.990 1.00 0.00 C ATOM 427 O GLN A 32 8.797 2.164 -3.974 1.00 0.00 O ATOM 428 CB GLN A 32 6.322 1.522 -5.939 1.00 0.00 C ATOM 429 CG GLN A 32 5.152 0.686 -6.433 1.00 0.00 C ATOM 430 CD GLN A 32 5.189 0.460 -7.931 1.00 0.00 C ATOM 431 OE1 GLN A 32 6.057 0.985 -8.629 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.244 -0.326 -8.435 1.00 0.00 N ATOM 0 H GLN A 32 4.487 1.617 -4.292 1.00 0.00 H new ATOM 0 HA GLN A 32 6.959 0.407 -4.216 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.141 2.568 -6.186 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.224 1.220 -6.471 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.158 -0.278 -5.924 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.218 1.181 -6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.544 -0.741 -7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.219 -0.515 -9.437 1.00 0.00 H new ATOM 441 N ARG A 33 7.118 3.622 -3.630 1.00 0.00 N ATOM 442 CA ARG A 33 7.997 4.698 -3.188 1.00 0.00 C ATOM 443 C ARG A 33 8.990 4.195 -2.144 1.00 0.00 C ATOM 444 O ARG A 33 10.077 4.752 -1.988 1.00 0.00 O ATOM 445 CB ARG A 33 7.175 5.852 -2.611 1.00 0.00 C ATOM 446 CG ARG A 33 5.977 6.234 -3.465 1.00 0.00 C ATOM 447 CD ARG A 33 5.524 7.658 -3.184 1.00 0.00 C ATOM 448 NE ARG A 33 4.525 7.715 -2.121 1.00 0.00 N ATOM 449 CZ ARG A 33 4.826 7.701 -0.827 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.092 7.633 -0.439 1.00 0.00 N ATOM 451 NH2 ARG A 33 3.861 7.756 0.081 1.00 0.00 N ATOM 0 H ARG A 33 6.127 3.863 -3.636 1.00 0.00 H new ATOM 0 HA ARG A 33 8.556 5.055 -4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.827 5.577 -1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.820 6.723 -2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.234 6.134 -4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.155 5.545 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.386 8.264 -2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.110 8.093 -4.094 1.00 0.00 H new ATOM 0 HE ARG A 33 3.542 7.769 -2.386 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.837 7.591 -1.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.321 7.622 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.886 7.809 -0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.094 7.745 1.074 1.00 0.00 H new ATOM 465 N ILE A 34 8.608 3.139 -1.433 1.00 0.00 N ATOM 466 CA ILE A 34 9.465 2.561 -0.405 1.00 0.00 C ATOM 467 C ILE A 34 10.704 1.919 -1.020 1.00 0.00 C ATOM 468 O ILE A 34 11.802 2.009 -0.469 1.00 0.00 O ATOM 469 CB ILE A 34 8.713 1.506 0.427 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.626 0.185 -0.342 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.322 2.007 0.786 1.00 0.00 C ATOM 472 CD1 ILE A 34 7.939 -0.919 0.430 1.00 0.00 C ATOM 0 H ILE A 34 7.711 2.667 -1.550 1.00 0.00 H new ATOM 0 HA ILE A 34 9.769 3.378 0.249 1.00 0.00 H new ATOM 0 HB ILE A 34 9.266 1.332 1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.090 0.352 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.633 -0.139 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.803 1.250 1.374 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.405 2.925 1.368 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.760 2.206 -0.127 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.913 -1.825 -0.176 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.487 -1.114 1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.920 -0.615 0.671 1.00 0.00 H new ATOM 484 N HIS A 35 10.521 1.270 -2.166 1.00 0.00 N ATOM 485 CA HIS A 35 11.625 0.614 -2.858 1.00 0.00 C ATOM 486 C HIS A 35 12.453 1.627 -3.642 1.00 0.00 C ATOM 487 O HIS A 35 13.680 1.661 -3.533 1.00 0.00 O ATOM 488 CB HIS A 35 11.094 -0.467 -3.799 1.00 0.00 C ATOM 489 CG HIS A 35 10.205 -1.466 -3.125 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.625 -2.260 -2.079 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.912 -1.795 -3.351 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.628 -3.037 -1.692 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.577 -2.774 -2.448 1.00 0.00 N ATOM 0 H HIS A 35 9.619 1.184 -2.635 1.00 0.00 H new ATOM 0 HA HIS A 35 12.266 0.149 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.543 0.008 -4.610 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.937 -0.990 -4.250 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.559 -2.250 -1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.264 -1.367 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.666 -3.763 -0.894 1.00 0.00 H new