USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 -155:sc= 0.00667 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.34 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.25 K(o=-0.027,f=-2.2) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0815 K(o=-0.027,f=-1.8!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.137 K(o=-0.027,f=-2.5) 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= -0.128 (180deg=-0.574) USER MOD Single : A 23 SER OG : rot -53:sc= 0.353 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.377 X(o=-0.38,f=-0.61) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -11.031 -10.194 3.839 1.00 0.00 N ATOM 103 CA LYS A 11 -11.637 -8.953 3.370 1.00 0.00 C ATOM 104 C LYS A 11 -11.014 -8.507 2.051 1.00 0.00 C ATOM 105 O LYS A 11 -9.841 -8.762 1.773 1.00 0.00 O ATOM 106 CB LYS A 11 -11.473 -7.853 4.421 1.00 0.00 C ATOM 107 CG LYS A 11 -12.390 -8.016 5.620 1.00 0.00 C ATOM 108 CD LYS A 11 -13.744 -7.370 5.380 1.00 0.00 C ATOM 109 CE LYS A 11 -14.717 -8.340 4.727 1.00 0.00 C ATOM 110 NZ LYS A 11 -16.134 -7.958 4.979 1.00 0.00 N ATOM 0 HA LYS A 11 -12.699 -9.136 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.439 -7.841 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.665 -6.886 3.956 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.525 -9.076 5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.924 -7.570 6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.156 -7.023 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.622 -6.493 4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.534 -8.370 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.539 -9.345 5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.766 -8.643 4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.316 -7.954 6.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.312 -7.009 4.593 1.00 0.00 H new ATOM 124 N PRO A 12 -11.814 -7.826 1.218 1.00 0.00 N ATOM 125 CA PRO A 12 -11.361 -7.329 -0.085 1.00 0.00 C ATOM 126 C PRO A 12 -10.360 -6.186 0.047 1.00 0.00 C ATOM 127 O PRO A 12 -9.891 -5.640 -0.953 1.00 0.00 O ATOM 128 CB PRO A 12 -12.651 -6.836 -0.745 1.00 0.00 C ATOM 129 CG PRO A 12 -13.557 -6.508 0.392 1.00 0.00 C ATOM 130 CD PRO A 12 -13.222 -7.487 1.483 1.00 0.00 C ATOM 0 HA PRO A 12 -10.841 -8.098 -0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.467 -5.962 -1.370 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.084 -7.602 -1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.406 -5.482 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.602 -6.596 0.096 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.350 -7.046 2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.862 -8.368 1.442 1.00 0.00 H new ATOM 138 N TYR A 13 -10.037 -5.828 1.284 1.00 0.00 N ATOM 139 CA TYR A 13 -9.093 -4.749 1.546 1.00 0.00 C ATOM 140 C TYR A 13 -7.822 -5.283 2.200 1.00 0.00 C ATOM 141 O TYR A 13 -7.832 -5.687 3.362 1.00 0.00 O ATOM 142 CB TYR A 13 -9.734 -3.689 2.443 1.00 0.00 C ATOM 143 CG TYR A 13 -11.172 -3.384 2.088 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.511 -2.910 0.827 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.191 -3.572 3.014 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.823 -2.630 0.499 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.506 -3.296 2.694 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.817 -2.825 1.435 1.00 0.00 C ATOM 149 OH TYR A 13 -15.126 -2.548 1.112 1.00 0.00 O ATOM 0 H TYR A 13 -10.415 -6.270 2.122 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.826 -4.295 0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.688 -4.025 3.479 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.150 -2.771 2.380 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.736 -2.758 0.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.951 -3.940 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.069 -2.260 -0.485 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.286 -3.448 3.425 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.701 -2.740 1.882 1.00 0.00 H new ATOM 159 N GLU A 14 -6.729 -5.280 1.443 1.00 0.00 N ATOM 160 CA GLU A 14 -5.449 -5.764 1.948 1.00 0.00 C ATOM 161 C GLU A 14 -4.301 -4.892 1.447 1.00 0.00 C ATOM 162 O GLU A 14 -4.224 -4.568 0.262 1.00 0.00 O ATOM 163 CB GLU A 14 -5.224 -7.217 1.522 1.00 0.00 C ATOM 164 CG GLU A 14 -4.200 -7.949 2.373 1.00 0.00 C ATOM 165 CD GLU A 14 -3.959 -9.370 1.902 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.814 -10.238 2.173 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.914 -9.613 1.262 1.00 0.00 O ATOM 0 H GLU A 14 -6.704 -4.948 0.479 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.474 -5.711 3.036 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.173 -7.752 1.570 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.899 -7.236 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.259 -7.400 2.355 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.539 -7.966 3.409 1.00 0.00 H new ATOM 174 N CYS A 15 -3.411 -4.516 2.359 1.00 0.00 N ATOM 175 CA CYS A 15 -2.267 -3.681 2.012 1.00 0.00 C ATOM 176 C CYS A 15 -1.332 -4.411 1.052 1.00 0.00 C ATOM 177 O CYS A 15 -0.890 -5.527 1.327 1.00 0.00 O ATOM 178 CB CYS A 15 -1.505 -3.275 3.275 1.00 0.00 C ATOM 179 SG CYS A 15 -0.371 -1.868 3.038 1.00 0.00 S ATOM 0 H CYS A 15 -3.460 -4.776 3.344 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.639 -2.784 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.224 -3.022 4.055 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.934 -4.132 3.634 1.00 0.00 H new ATOM 0 HG CYS A 15 0.576 -1.919 3.927 1.00 0.00 H new ATOM 184 N LYS A 16 -1.034 -3.773 -0.074 1.00 0.00 N ATOM 185 CA LYS A 16 -0.151 -4.359 -1.075 1.00 0.00 C ATOM 186 C LYS A 16 1.290 -3.903 -0.863 1.00 0.00 C ATOM 187 O LYS A 16 2.093 -3.903 -1.795 1.00 0.00 O ATOM 188 CB LYS A 16 -0.615 -3.976 -2.482 1.00 0.00 C ATOM 189 CG LYS A 16 -1.628 -4.942 -3.072 1.00 0.00 C ATOM 190 CD LYS A 16 -2.567 -4.242 -4.041 1.00 0.00 C ATOM 191 CE LYS A 16 -2.008 -4.242 -5.456 1.00 0.00 C ATOM 192 NZ LYS A 16 -2.809 -3.381 -6.369 1.00 0.00 N ATOM 0 H LYS A 16 -1.391 -2.849 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.191 -5.443 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.052 -2.978 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.252 -3.925 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.106 -5.748 -3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.207 -5.399 -2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.537 -4.738 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.731 -3.215 -3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.976 -3.891 -5.439 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.992 -5.262 -5.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.396 -3.408 -7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.788 -3.730 -6.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.804 -2.402 -6.017 1.00 0.00 H new ATOM 206 N GLU A 17 1.608 -3.518 0.369 1.00 0.00 N ATOM 207 CA GLU A 17 2.953 -3.062 0.702 1.00 0.00 C ATOM 208 C GLU A 17 3.602 -3.985 1.729 1.00 0.00 C ATOM 209 O GLU A 17 4.802 -4.252 1.670 1.00 0.00 O ATOM 210 CB GLU A 17 2.910 -1.631 1.242 1.00 0.00 C ATOM 211 CG GLU A 17 1.907 -0.741 0.528 1.00 0.00 C ATOM 212 CD GLU A 17 2.449 -0.173 -0.769 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.327 -0.819 -1.379 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.995 0.917 -1.175 1.00 0.00 O ATOM 0 H GLU A 17 0.954 -3.513 1.152 1.00 0.00 H new ATOM 0 HA GLU A 17 3.552 -3.082 -0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.666 -1.660 2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.902 -1.189 1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.003 -1.313 0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.621 0.078 1.187 1.00 0.00 H new ATOM 221 N CYS A 18 2.799 -4.470 2.671 1.00 0.00 N ATOM 222 CA CYS A 18 3.293 -5.363 3.712 1.00 0.00 C ATOM 223 C CYS A 18 2.457 -6.638 3.778 1.00 0.00 C ATOM 224 O CYS A 18 2.992 -7.737 3.919 1.00 0.00 O ATOM 225 CB CYS A 18 3.274 -4.657 5.070 1.00 0.00 C ATOM 226 SG CYS A 18 1.616 -4.125 5.607 1.00 0.00 S ATOM 0 H CYS A 18 1.803 -4.259 2.734 1.00 0.00 H new ATOM 0 HA CYS A 18 4.319 -5.635 3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.690 -5.327 5.822 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.927 -3.785 5.024 1.00 0.00 H new ATOM 0 HG CYS A 18 1.702 -3.540 6.765 1.00 0.00 H new ATOM 231 N GLY A 19 1.141 -6.482 3.674 1.00 0.00 N ATOM 232 CA GLY A 19 0.252 -7.628 3.723 1.00 0.00 C ATOM 233 C GLY A 19 -0.644 -7.615 4.946 1.00 0.00 C ATOM 234 O GLY A 19 -0.474 -8.423 5.858 1.00 0.00 O ATOM 0 H GLY A 19 0.675 -5.583 3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.365 -7.644 2.825 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.844 -8.543 3.720 1.00 0.00 H new ATOM 238 N LYS A 20 -1.600 -6.693 4.966 1.00 0.00 N ATOM 239 CA LYS A 20 -2.527 -6.576 6.086 1.00 0.00 C ATOM 240 C LYS A 20 -3.953 -6.353 5.591 1.00 0.00 C ATOM 241 O LYS A 20 -4.220 -5.415 4.841 1.00 0.00 O ATOM 242 CB LYS A 20 -2.109 -5.425 7.003 1.00 0.00 C ATOM 243 CG LYS A 20 -2.592 -5.581 8.434 1.00 0.00 C ATOM 244 CD LYS A 20 -1.660 -4.891 9.416 1.00 0.00 C ATOM 245 CE LYS A 20 -0.520 -5.805 9.839 1.00 0.00 C ATOM 246 NZ LYS A 20 -1.013 -7.000 10.579 1.00 0.00 N ATOM 0 H LYS A 20 -1.754 -6.015 4.219 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.498 -7.509 6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.022 -5.347 7.002 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.496 -4.490 6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.595 -5.164 8.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.663 -6.640 8.681 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.254 -3.988 8.960 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.223 -4.579 10.296 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.034 -6.127 8.957 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.176 -5.250 10.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.559 -7.041 11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.044 -6.934 10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.780 -7.860 10.043 1.00 0.00 H new ATOM 260 N ALA A 21 -4.865 -7.221 6.017 1.00 0.00 N ATOM 261 CA ALA A 21 -6.263 -7.117 5.620 1.00 0.00 C ATOM 262 C ALA A 21 -7.093 -6.441 6.706 1.00 0.00 C ATOM 263 O ALA A 21 -6.991 -6.785 7.884 1.00 0.00 O ATOM 264 CB ALA A 21 -6.826 -8.495 5.304 1.00 0.00 C ATOM 0 H ALA A 21 -4.660 -8.004 6.637 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.315 -6.501 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.871 -8.402 5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.257 -8.942 4.489 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.754 -9.129 6.188 1.00 0.00 H new ATOM 270 N PHE A 22 -7.913 -5.476 6.303 1.00 0.00 N ATOM 271 CA PHE A 22 -8.760 -4.750 7.243 1.00 0.00 C ATOM 272 C PHE A 22 -10.233 -4.903 6.877 1.00 0.00 C ATOM 273 O PHE A 22 -10.574 -5.162 5.723 1.00 0.00 O ATOM 274 CB PHE A 22 -8.379 -3.268 7.265 1.00 0.00 C ATOM 275 CG PHE A 22 -6.926 -3.027 7.557 1.00 0.00 C ATOM 276 CD1 PHE A 22 -5.991 -3.023 6.534 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.494 -2.804 8.854 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.653 -2.801 6.799 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.158 -2.581 9.125 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.236 -2.581 8.097 1.00 0.00 C ATOM 0 H PHE A 22 -8.009 -5.178 5.332 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.605 -5.173 8.236 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.626 -2.823 6.301 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.982 -2.757 8.016 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.312 -3.195 5.517 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.210 -2.804 9.663 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.935 -2.800 5.992 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.835 -2.407 10.141 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.191 -2.409 8.308 1.00 0.00 H new ATOM 290 N SER A 23 -11.103 -4.741 7.870 1.00 0.00 N ATOM 291 CA SER A 23 -12.540 -4.865 7.655 1.00 0.00 C ATOM 292 C SER A 23 -13.181 -3.494 7.460 1.00 0.00 C ATOM 293 O SER A 23 -14.382 -3.325 7.667 1.00 0.00 O ATOM 294 CB SER A 23 -13.193 -5.583 8.837 1.00 0.00 C ATOM 295 OG SER A 23 -14.524 -5.961 8.532 1.00 0.00 O ATOM 0 H SER A 23 -10.837 -4.524 8.831 1.00 0.00 H new ATOM 0 HA SER A 23 -12.698 -5.452 6.750 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.611 -6.467 9.096 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.188 -4.931 9.710 1.00 0.00 H new ATOM 0 HG SER A 23 -15.020 -5.180 8.208 1.00 0.00 H new ATOM 301 N GLN A 24 -12.369 -2.520 7.063 1.00 0.00 N ATOM 302 CA GLN A 24 -12.856 -1.164 6.841 1.00 0.00 C ATOM 303 C GLN A 24 -11.957 -0.415 5.862 1.00 0.00 C ATOM 304 O GLN A 24 -10.766 -0.229 6.115 1.00 0.00 O ATOM 305 CB GLN A 24 -12.931 -0.403 8.166 1.00 0.00 C ATOM 306 CG GLN A 24 -14.262 -0.563 8.884 1.00 0.00 C ATOM 307 CD GLN A 24 -14.490 0.506 9.935 1.00 0.00 C ATOM 308 OE1 GLN A 24 -13.543 1.018 10.531 1.00 0.00 O ATOM 309 NE2 GLN A 24 -15.752 0.848 10.167 1.00 0.00 N ATOM 0 H GLN A 24 -11.372 -2.644 6.889 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.855 -1.231 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.131 -0.749 8.820 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -12.754 0.656 7.978 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.071 -0.528 8.154 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.300 -1.545 9.356 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.506 0.397 9.649 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.967 1.562 10.863 1.00 0.00 H new ATOM 318 N THR A 25 -12.534 0.011 4.743 1.00 0.00 N ATOM 319 CA THR A 25 -11.785 0.737 3.726 1.00 0.00 C ATOM 320 C THR A 25 -10.997 1.889 4.340 1.00 0.00 C ATOM 321 O THR A 25 -9.847 2.134 3.975 1.00 0.00 O ATOM 322 CB THR A 25 -12.716 1.293 2.632 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.754 2.080 3.226 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.331 0.164 1.819 1.00 0.00 C ATOM 0 H THR A 25 -13.518 -0.135 4.518 1.00 0.00 H new ATOM 0 HA THR A 25 -11.092 0.025 3.276 1.00 0.00 H new ATOM 0 HB THR A 25 -12.123 1.918 1.965 1.00 0.00 H new ATOM 0 HG1 THR A 25 -14.341 2.431 2.524 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.984 0.581 1.053 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.539 -0.416 1.344 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.911 -0.484 2.476 1.00 0.00 H new ATOM 332 N THR A 26 -11.623 2.595 5.277 1.00 0.00 N ATOM 333 CA THR A 26 -10.981 3.721 5.942 1.00 0.00 C ATOM 334 C THR A 26 -9.756 3.270 6.729 1.00 0.00 C ATOM 335 O THR A 26 -8.786 4.015 6.868 1.00 0.00 O ATOM 336 CB THR A 26 -11.954 4.439 6.897 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.224 5.267 7.809 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.790 3.434 7.674 1.00 0.00 C ATOM 0 H THR A 26 -12.575 2.406 5.592 1.00 0.00 H new ATOM 0 HA THR A 26 -10.672 4.415 5.160 1.00 0.00 H new ATOM 0 HB THR A 26 -12.623 5.059 6.300 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.850 5.721 8.411 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.469 3.964 8.341 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.367 2.825 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 26 -12.134 2.791 8.260 1.00 0.00 H new ATOM 346 N HIS A 27 -9.806 2.045 7.242 1.00 0.00 N ATOM 347 CA HIS A 27 -8.699 1.493 8.014 1.00 0.00 C ATOM 348 C HIS A 27 -7.472 1.284 7.132 1.00 0.00 C ATOM 349 O HIS A 27 -6.351 1.616 7.519 1.00 0.00 O ATOM 350 CB HIS A 27 -9.109 0.169 8.660 1.00 0.00 C ATOM 351 CG HIS A 27 -8.283 -0.196 9.855 1.00 0.00 C ATOM 352 ND1 HIS A 27 -8.683 -1.125 10.791 1.00 0.00 N ATOM 353 CD2 HIS A 27 -7.071 0.248 10.262 1.00 0.00 C ATOM 354 CE1 HIS A 27 -7.754 -1.236 11.724 1.00 0.00 C ATOM 355 NE2 HIS A 27 -6.765 -0.413 11.426 1.00 0.00 N ATOM 0 H HIS A 27 -10.602 1.416 7.137 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.444 2.207 8.797 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.156 0.228 8.957 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.032 -0.627 7.919 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.459 0.985 9.764 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.796 -1.888 12.584 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.912 -0.289 11.972 1.00 0.00 H new ATOM 363 N LEU A 28 -7.691 0.731 5.944 1.00 0.00 N ATOM 364 CA LEU A 28 -6.604 0.476 5.006 1.00 0.00 C ATOM 365 C LEU A 28 -5.911 1.776 4.609 1.00 0.00 C ATOM 366 O LEU A 28 -4.682 1.856 4.592 1.00 0.00 O ATOM 367 CB LEU A 28 -7.135 -0.233 3.759 1.00 0.00 C ATOM 368 CG LEU A 28 -6.107 -0.528 2.665 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.979 -1.389 3.212 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.772 -1.207 1.477 1.00 0.00 C ATOM 0 H LEU A 28 -8.612 0.451 5.608 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.875 -0.167 5.499 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.589 -1.175 4.067 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.929 0.378 3.329 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.683 0.417 2.326 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.257 -1.589 2.420 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.485 -0.865 4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.386 -2.331 3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.026 -1.409 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.224 -2.145 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.544 -0.554 1.070 1.00 0.00 H new ATOM 382 N ILE A 29 -6.707 2.792 4.294 1.00 0.00 N ATOM 383 CA ILE A 29 -6.170 4.089 3.901 1.00 0.00 C ATOM 384 C ILE A 29 -5.356 4.712 5.030 1.00 0.00 C ATOM 385 O ILE A 29 -4.340 5.364 4.789 1.00 0.00 O ATOM 386 CB ILE A 29 -7.291 5.063 3.495 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.104 4.485 2.335 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.707 6.416 3.117 1.00 0.00 C ATOM 389 CD1 ILE A 29 -9.353 5.276 2.018 1.00 0.00 C ATOM 0 H ILE A 29 -7.726 2.742 4.303 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.522 3.915 3.042 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.957 5.202 4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.475 4.444 1.446 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.385 3.459 2.574 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.512 7.093 2.832 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.168 6.831 3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.021 6.295 2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.879 4.808 1.186 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.003 5.296 2.893 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.079 6.296 1.747 1.00 0.00 H new ATOM 401 N GLN A 30 -5.808 4.504 6.263 1.00 0.00 N ATOM 402 CA GLN A 30 -5.120 5.044 7.429 1.00 0.00 C ATOM 403 C GLN A 30 -3.782 4.343 7.646 1.00 0.00 C ATOM 404 O GLN A 30 -2.758 4.992 7.861 1.00 0.00 O ATOM 405 CB GLN A 30 -5.993 4.897 8.676 1.00 0.00 C ATOM 406 CG GLN A 30 -7.089 5.945 8.779 1.00 0.00 C ATOM 407 CD GLN A 30 -7.737 5.981 10.149 1.00 0.00 C ATOM 408 OE1 GLN A 30 -8.120 4.946 10.695 1.00 0.00 O ATOM 409 NE2 GLN A 30 -7.862 7.177 10.713 1.00 0.00 N ATOM 0 H GLN A 30 -6.647 3.966 6.480 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.930 6.102 7.249 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.448 3.906 8.676 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.360 4.957 9.561 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.670 6.926 8.554 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.851 5.743 8.026 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.530 8.009 10.224 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.290 7.264 11.635 1.00 0.00 H new ATOM 418 N HIS A 31 -3.799 3.015 7.587 1.00 0.00 N ATOM 419 CA HIS A 31 -2.587 2.226 7.776 1.00 0.00 C ATOM 420 C HIS A 31 -1.467 2.724 6.867 1.00 0.00 C ATOM 421 O HIS A 31 -0.324 2.867 7.298 1.00 0.00 O ATOM 422 CB HIS A 31 -2.866 0.749 7.499 1.00 0.00 C ATOM 423 CG HIS A 31 -1.626 -0.077 7.348 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.927 -0.588 8.421 1.00 0.00 N ATOM 425 CD2 HIS A 31 -0.961 -0.482 6.240 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.115 -1.270 7.980 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.117 -1.221 6.660 1.00 0.00 N ATOM 0 H HIS A 31 -4.638 2.463 7.410 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.267 2.339 8.812 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.467 0.342 8.313 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.462 0.665 6.590 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.229 -0.264 5.217 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.842 -1.781 8.594 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.807 -1.661 6.052 1.00 0.00 H new ATOM 435 N GLN A 32 -1.806 2.985 5.609 1.00 0.00 N ATOM 436 CA GLN A 32 -0.828 3.465 4.639 1.00 0.00 C ATOM 437 C GLN A 32 0.044 4.562 5.243 1.00 0.00 C ATOM 438 O GLN A 32 1.216 4.700 4.892 1.00 0.00 O ATOM 439 CB GLN A 32 -1.534 3.990 3.388 1.00 0.00 C ATOM 440 CG GLN A 32 -2.320 2.924 2.641 1.00 0.00 C ATOM 441 CD GLN A 32 -1.455 2.116 1.695 1.00 0.00 C ATOM 442 OE1 GLN A 32 -0.333 2.509 1.372 1.00 0.00 O ATOM 443 NE2 GLN A 32 -1.971 0.978 1.246 1.00 0.00 N ATOM 0 H GLN A 32 -2.749 2.872 5.237 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.188 2.628 4.362 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.211 4.795 3.674 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.792 4.421 2.716 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.789 2.253 3.361 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.123 3.399 2.077 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.905 0.691 1.539 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.434 0.391 0.608 1.00 0.00 H new ATOM 452 N ARG A 33 -0.536 5.339 6.151 1.00 0.00 N ATOM 453 CA ARG A 33 0.188 6.425 6.802 1.00 0.00 C ATOM 454 C ARG A 33 1.546 5.946 7.307 1.00 0.00 C ATOM 455 O ARG A 33 2.558 6.625 7.136 1.00 0.00 O ATOM 456 CB ARG A 33 -0.632 6.987 7.965 1.00 0.00 C ATOM 457 CG ARG A 33 -1.801 7.852 7.524 1.00 0.00 C ATOM 458 CD ARG A 33 -2.825 8.014 8.636 1.00 0.00 C ATOM 459 NE ARG A 33 -3.805 9.054 8.332 1.00 0.00 N ATOM 460 CZ ARG A 33 -3.510 10.348 8.279 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.271 10.759 8.509 1.00 0.00 N ATOM 462 NH2 ARG A 33 -4.456 11.234 7.996 1.00 0.00 N ATOM 0 H ARG A 33 -1.505 5.237 6.453 1.00 0.00 H new ATOM 0 HA ARG A 33 0.350 7.213 6.067 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.010 6.159 8.565 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.022 7.575 8.609 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.435 8.832 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.277 7.405 6.652 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.340 7.067 8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.313 8.259 9.567 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.768 8.771 8.151 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.541 10.081 8.727 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.048 11.753 8.468 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.411 10.922 7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.229 12.228 7.956 1.00 0.00 H new ATOM 476 N VAL A 34 1.559 4.772 7.931 1.00 0.00 N ATOM 477 CA VAL A 34 2.792 4.203 8.461 1.00 0.00 C ATOM 478 C VAL A 34 3.808 3.961 7.350 1.00 0.00 C ATOM 479 O VAL A 34 5.017 3.979 7.584 1.00 0.00 O ATOM 480 CB VAL A 34 2.527 2.876 9.197 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.509 3.076 10.309 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.056 1.810 8.219 1.00 0.00 C ATOM 0 H VAL A 34 0.730 4.197 8.082 1.00 0.00 H new ATOM 0 HA VAL A 34 3.196 4.928 9.168 1.00 0.00 H new ATOM 0 HB VAL A 34 3.460 2.538 9.647 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.335 2.128 10.818 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.889 3.806 11.023 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.572 3.437 9.884 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.873 0.879 8.756 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.134 2.139 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.822 1.648 7.461 1.00 0.00 H new ATOM 492 N HIS A 35 3.309 3.734 6.139 1.00 0.00 N ATOM 493 CA HIS A 35 4.173 3.489 4.989 1.00 0.00 C ATOM 494 C HIS A 35 4.641 4.803 4.372 1.00 0.00 C ATOM 495 O HIS A 35 5.708 4.870 3.761 1.00 0.00 O ATOM 496 CB HIS A 35 3.438 2.653 3.941 1.00 0.00 C ATOM 497 CG HIS A 35 3.299 1.210 4.317 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.379 0.380 4.535 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.197 0.449 4.516 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.948 -0.828 4.849 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.627 -0.813 4.845 1.00 0.00 N ATOM 0 H HIS A 35 2.311 3.715 5.928 1.00 0.00 H new ATOM 0 HA HIS A 35 5.048 2.938 5.334 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.446 3.076 3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.971 2.723 2.993 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.358 0.656 4.465 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.171 0.774 4.432 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.570 -1.683 5.071 1.00 0.00 H new