USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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 30 GLN : amide:sc= -2.06 K(o=-5.8,f=-1.6) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -143:sc= -3.79! (180deg=-4.27!) USER MOD Set 2.1: A 15 CYS SG : rot 159:sc= 0.461 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= -1.49 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.59 K(o=-5.2,f=-9.1) USER MOD Set 2.4: A 32 GLN : amide:sc= -1.52 K(o=-5.2,f=-6.9!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.05! C(o=-5.2!,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00732) USER MOD Single : A 19 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.7!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.00364) USER MOD Single : A 27 HIS : no HD1:sc= -2.17! X(o=-2.2!,f=-2.1) USER MOD Single : A 34 THR OG1 : rot -44:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.276 -7.180 -1.508 1.00 0.00 N ATOM 144 CA ARG A 12 -6.830 -6.060 -0.688 1.00 0.00 C ATOM 145 C ARG A 12 -5.853 -5.177 -1.458 1.00 0.00 C ATOM 146 O ARG A 12 -5.110 -5.657 -2.315 1.00 0.00 O ATOM 147 CB ARG A 12 -6.172 -6.569 0.596 1.00 0.00 C ATOM 148 CG ARG A 12 -7.122 -7.328 1.508 1.00 0.00 C ATOM 149 CD ARG A 12 -6.377 -8.010 2.644 1.00 0.00 C ATOM 150 NE ARG A 12 -7.224 -8.958 3.363 1.00 0.00 N ATOM 151 CZ ARG A 12 -8.101 -8.600 4.295 1.00 0.00 C ATOM 152 NH1 ARG A 12 -8.244 -7.322 4.619 1.00 0.00 N ATOM 153 NH2 ARG A 12 -8.836 -9.521 4.905 1.00 0.00 N ATOM 0 HA ARG A 12 -7.704 -5.463 -0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.337 -7.219 0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.757 -5.722 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.862 -6.640 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.666 -8.074 0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.507 -8.531 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.006 -7.256 3.338 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.138 -9.949 3.137 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.680 -6.611 4.152 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.918 -7.050 5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.728 -10.505 4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.509 -9.245 5.620 1.00 0.00 H new ATOM 167 N TYR A 13 -5.859 -3.886 -1.148 1.00 0.00 N ATOM 168 CA TYR A 13 -4.975 -2.936 -1.813 1.00 0.00 C ATOM 169 C TYR A 13 -3.559 -3.023 -1.250 1.00 0.00 C ATOM 170 O TYR A 13 -3.354 -2.934 -0.040 1.00 0.00 O ATOM 171 CB TYR A 13 -5.511 -1.512 -1.655 1.00 0.00 C ATOM 172 CG TYR A 13 -6.931 -1.342 -2.145 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.010 -1.686 -1.341 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.194 -0.837 -3.413 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.310 -1.533 -1.785 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.490 -0.680 -3.865 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.544 -1.030 -3.047 1.00 0.00 C ATOM 178 OH TYR A 13 -10.837 -0.875 -3.493 1.00 0.00 O ATOM 0 H TYR A 13 -6.466 -3.473 -0.440 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.942 -3.190 -2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.462 -1.229 -0.604 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.863 -0.826 -2.200 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.830 -2.080 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.371 -0.563 -4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.138 -1.806 -1.147 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.677 -0.286 -4.853 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.828 -0.508 -4.402 1.00 0.00 H new ATOM 188 N GLU A 14 -2.586 -3.197 -2.139 1.00 0.00 N ATOM 189 CA GLU A 14 -1.189 -3.297 -1.732 1.00 0.00 C ATOM 190 C GLU A 14 -0.384 -2.112 -2.257 1.00 0.00 C ATOM 191 O GLU A 14 -0.713 -1.532 -3.292 1.00 0.00 O ATOM 192 CB GLU A 14 -0.580 -4.606 -2.238 1.00 0.00 C ATOM 193 CG GLU A 14 -0.734 -5.764 -1.266 1.00 0.00 C ATOM 194 CD GLU A 14 0.313 -5.749 -0.170 1.00 0.00 C ATOM 195 OE1 GLU A 14 0.334 -4.780 0.617 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.112 -6.707 -0.099 1.00 0.00 O ATOM 0 H GLU A 14 -2.739 -3.272 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.152 -3.285 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.049 -4.873 -3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.480 -4.450 -2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.726 -5.726 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.668 -6.704 -1.814 1.00 0.00 H new ATOM 203 N CYS A 15 0.674 -1.756 -1.535 1.00 0.00 N ATOM 204 CA CYS A 15 1.527 -0.641 -1.925 1.00 0.00 C ATOM 205 C CYS A 15 2.790 -1.139 -2.620 1.00 0.00 C ATOM 206 O CYS A 15 3.459 -2.052 -2.135 1.00 0.00 O ATOM 207 CB CYS A 15 1.901 0.195 -0.699 1.00 0.00 C ATOM 208 SG CYS A 15 2.583 1.837 -1.099 1.00 0.00 S ATOM 0 H CYS A 15 0.961 -2.225 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 15 0.971 -0.018 -2.625 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.016 0.323 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.631 -0.355 -0.106 1.00 0.00 H new ATOM 0 HG CYS A 15 2.455 2.622 -0.071 1.00 0.00 H new ATOM 213 N SER A 16 3.111 -0.533 -3.758 1.00 0.00 N ATOM 214 CA SER A 16 4.292 -0.917 -4.523 1.00 0.00 C ATOM 215 C SER A 16 5.534 -0.202 -3.999 1.00 0.00 C ATOM 216 O SER A 16 6.492 0.025 -4.738 1.00 0.00 O ATOM 217 CB SER A 16 4.093 -0.597 -6.005 1.00 0.00 C ATOM 218 OG SER A 16 2.923 -1.219 -6.508 1.00 0.00 O ATOM 0 H SER A 16 2.570 0.226 -4.171 1.00 0.00 H new ATOM 0 HA SER A 16 4.436 -1.991 -4.407 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.022 0.482 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.960 -0.934 -6.573 1.00 0.00 H new ATOM 0 HG SER A 16 2.817 -0.998 -7.457 1.00 0.00 H new ATOM 224 N LYS A 17 5.510 0.151 -2.718 1.00 0.00 N ATOM 225 CA LYS A 17 6.633 0.839 -2.092 1.00 0.00 C ATOM 226 C LYS A 17 6.980 0.205 -0.749 1.00 0.00 C ATOM 227 O LYS A 17 8.150 0.123 -0.373 1.00 0.00 O ATOM 228 CB LYS A 17 6.305 2.321 -1.899 1.00 0.00 C ATOM 229 CG LYS A 17 6.299 3.117 -3.193 1.00 0.00 C ATOM 230 CD LYS A 17 6.610 4.584 -2.947 1.00 0.00 C ATOM 231 CE LYS A 17 8.109 4.837 -2.904 1.00 0.00 C ATOM 232 NZ LYS A 17 8.426 6.292 -2.904 1.00 0.00 N ATOM 0 H LYS A 17 4.724 -0.028 -2.093 1.00 0.00 H new ATOM 0 HA LYS A 17 7.497 0.747 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.328 2.409 -1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.033 2.759 -1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.033 2.699 -3.882 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.324 3.026 -3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.160 5.189 -3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.160 4.900 -2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.530 4.374 -2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.582 4.362 -3.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.458 6.423 -2.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.003 6.740 -3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.039 6.732 -2.044 1.00 0.00 H new ATOM 246 N CYS A 18 5.956 -0.244 -0.030 1.00 0.00 N ATOM 247 CA CYS A 18 6.152 -0.873 1.271 1.00 0.00 C ATOM 248 C CYS A 18 5.320 -2.146 1.391 1.00 0.00 C ATOM 249 O CYS A 18 5.334 -2.812 2.425 1.00 0.00 O ATOM 250 CB CYS A 18 5.781 0.100 2.391 1.00 0.00 C ATOM 251 SG CYS A 18 4.042 0.640 2.361 1.00 0.00 S ATOM 0 H CYS A 18 4.982 -0.184 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 18 7.205 -1.139 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.987 -0.373 3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.424 0.978 2.323 1.00 0.00 H new ATOM 0 HG CYS A 18 3.727 1.021 1.159 1.00 0.00 H new ATOM 256 N GLN A 19 4.596 -2.476 0.326 1.00 0.00 N ATOM 257 CA GLN A 19 3.757 -3.668 0.313 1.00 0.00 C ATOM 258 C GLN A 19 2.778 -3.658 1.481 1.00 0.00 C ATOM 259 O GLN A 19 2.577 -4.675 2.144 1.00 0.00 O ATOM 260 CB GLN A 19 4.624 -4.928 0.369 1.00 0.00 C ATOM 261 CG GLN A 19 5.267 -5.284 -0.961 1.00 0.00 C ATOM 262 CD GLN A 19 5.985 -4.109 -1.595 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.491 -3.505 -2.548 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.158 -3.778 -1.069 1.00 0.00 N ATOM 0 H GLN A 19 4.574 -1.935 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 19 3.186 -3.669 -0.615 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.406 -4.788 1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.012 -5.766 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.975 -6.100 -0.811 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.500 -5.648 -1.645 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.530 -4.306 -0.279 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.687 -2.996 -1.454 1.00 0.00 H new ATOM 273 N ALA A 20 2.171 -2.501 1.728 1.00 0.00 N ATOM 274 CA ALA A 20 1.211 -2.359 2.816 1.00 0.00 C ATOM 275 C ALA A 20 -0.189 -2.765 2.369 1.00 0.00 C ATOM 276 O ALA A 20 -0.650 -2.369 1.298 1.00 0.00 O ATOM 277 CB ALA A 20 1.208 -0.928 3.333 1.00 0.00 C ATOM 0 H ALA A 20 2.327 -1.649 1.189 1.00 0.00 H new ATOM 0 HA ALA A 20 1.513 -3.025 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.487 -0.836 4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.202 -0.672 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.933 -0.250 2.525 1.00 0.00 H new ATOM 283 N THR A 21 -0.863 -3.558 3.197 1.00 0.00 N ATOM 284 CA THR A 21 -2.210 -4.019 2.886 1.00 0.00 C ATOM 285 C THR A 21 -3.260 -3.141 3.557 1.00 0.00 C ATOM 286 O THR A 21 -3.102 -2.738 4.709 1.00 0.00 O ATOM 287 CB THR A 21 -2.420 -5.480 3.328 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.052 -5.633 4.704 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.597 -6.428 2.469 1.00 0.00 C ATOM 0 H THR A 21 -0.497 -3.894 4.088 1.00 0.00 H new ATOM 0 HA THR A 21 -2.324 -3.955 1.804 1.00 0.00 H new ATOM 0 HB THR A 21 -3.475 -5.726 3.205 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.190 -6.564 4.978 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.761 -7.454 2.799 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.899 -6.330 1.426 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.540 -6.181 2.565 1.00 0.00 H new ATOM 297 N PHE A 22 -4.333 -2.848 2.829 1.00 0.00 N ATOM 298 CA PHE A 22 -5.410 -2.017 3.354 1.00 0.00 C ATOM 299 C PHE A 22 -6.767 -2.671 3.115 1.00 0.00 C ATOM 300 O PHE A 22 -6.873 -3.658 2.388 1.00 0.00 O ATOM 301 CB PHE A 22 -5.377 -0.632 2.705 1.00 0.00 C ATOM 302 CG PHE A 22 -4.158 0.169 3.064 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.990 0.045 2.330 1.00 0.00 C ATOM 304 CD2 PHE A 22 -4.181 1.046 4.136 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.867 0.782 2.657 1.00 0.00 C ATOM 306 CE2 PHE A 22 -3.061 1.785 4.469 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.903 1.652 3.729 1.00 0.00 C ATOM 0 H PHE A 22 -4.480 -3.174 1.874 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.262 -1.910 4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.421 -0.746 1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.267 -0.078 3.004 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.956 -0.636 1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.084 1.154 4.718 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.963 0.678 2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.092 2.466 5.307 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.027 2.227 3.988 1.00 0.00 H new ATOM 317 N ASN A 23 -7.803 -2.113 3.732 1.00 0.00 N ATOM 318 CA ASN A 23 -9.155 -2.642 3.588 1.00 0.00 C ATOM 319 C ASN A 23 -9.904 -1.923 2.470 1.00 0.00 C ATOM 320 O ASN A 23 -10.451 -2.557 1.567 1.00 0.00 O ATOM 321 CB ASN A 23 -9.923 -2.502 4.904 1.00 0.00 C ATOM 322 CG ASN A 23 -9.273 -3.272 6.038 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.649 -4.407 6.327 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.291 -2.654 6.685 1.00 0.00 N ATOM 0 H ASN A 23 -7.733 -1.295 4.337 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.080 -3.698 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.987 -1.448 5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.944 -2.858 4.765 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.815 -3.122 7.457 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.013 -1.712 6.410 1.00 0.00 H new ATOM 331 N LEU A 24 -9.925 -0.596 2.538 1.00 0.00 N ATOM 332 CA LEU A 24 -10.606 0.210 1.531 1.00 0.00 C ATOM 333 C LEU A 24 -9.601 0.883 0.601 1.00 0.00 C ATOM 334 O LEU A 24 -8.394 0.674 0.720 1.00 0.00 O ATOM 335 CB LEU A 24 -11.483 1.268 2.204 1.00 0.00 C ATOM 336 CG LEU A 24 -12.522 0.745 3.196 1.00 0.00 C ATOM 337 CD1 LEU A 24 -11.933 0.670 4.596 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.762 1.627 3.184 1.00 0.00 C ATOM 0 H LEU A 24 -9.479 -0.056 3.279 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.236 -0.452 0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.834 1.971 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.002 1.829 1.427 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.813 -0.261 2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.687 0.296 5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.076 -0.003 4.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.613 1.664 4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.491 1.240 3.896 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.488 2.644 3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.197 1.629 2.185 1.00 0.00 H new ATOM 350 N ARG A 25 -10.108 1.692 -0.323 1.00 0.00 N ATOM 351 CA ARG A 25 -9.255 2.397 -1.273 1.00 0.00 C ATOM 352 C ARG A 25 -8.785 3.729 -0.697 1.00 0.00 C ATOM 353 O ARG A 25 -7.598 3.920 -0.431 1.00 0.00 O ATOM 354 CB ARG A 25 -10.003 2.632 -2.586 1.00 0.00 C ATOM 355 CG ARG A 25 -9.100 3.043 -3.737 1.00 0.00 C ATOM 356 CD ARG A 25 -9.901 3.356 -4.991 1.00 0.00 C ATOM 357 NE ARG A 25 -10.476 4.698 -4.952 1.00 0.00 N ATOM 358 CZ ARG A 25 -9.815 5.792 -5.314 1.00 0.00 C ATOM 359 NH1 ARG A 25 -8.562 5.702 -5.739 1.00 0.00 N ATOM 360 NH2 ARG A 25 -10.406 6.978 -5.251 1.00 0.00 N ATOM 0 H ARG A 25 -11.105 1.876 -0.434 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.380 1.776 -1.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.534 1.720 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.756 3.405 -2.432 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.517 3.918 -3.449 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.391 2.243 -3.948 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.257 3.263 -5.865 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.699 2.623 -5.104 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.438 4.801 -4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.104 4.792 -5.788 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.056 6.543 -6.017 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.369 7.051 -4.924 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.897 7.817 -5.529 1.00 0.00 H new ATOM 374 N LYS A 26 -9.724 4.650 -0.506 1.00 0.00 N ATOM 375 CA LYS A 26 -9.408 5.965 0.039 1.00 0.00 C ATOM 376 C LYS A 26 -8.347 5.861 1.130 1.00 0.00 C ATOM 377 O LYS A 26 -7.589 6.803 1.363 1.00 0.00 O ATOM 378 CB LYS A 26 -10.670 6.623 0.602 1.00 0.00 C ATOM 379 CG LYS A 26 -11.152 6.002 1.902 1.00 0.00 C ATOM 380 CD LYS A 26 -12.128 4.865 1.648 1.00 0.00 C ATOM 381 CE LYS A 26 -13.539 5.383 1.413 1.00 0.00 C ATOM 382 NZ LYS A 26 -14.365 4.413 0.643 1.00 0.00 N ATOM 0 H LYS A 26 -10.711 4.509 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.014 6.581 -0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.475 7.683 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.466 6.557 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.298 5.630 2.467 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.632 6.765 2.515 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.801 4.290 0.781 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.126 4.185 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.016 5.585 2.372 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.493 6.329 0.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.369 4.674 0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.078 4.429 -0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.226 3.457 1.027 1.00 0.00 H new ATOM 396 N HIS A 27 -8.297 4.710 1.793 1.00 0.00 N ATOM 397 CA HIS A 27 -7.326 4.483 2.858 1.00 0.00 C ATOM 398 C HIS A 27 -5.903 4.503 2.308 1.00 0.00 C ATOM 399 O HIS A 27 -5.020 5.154 2.868 1.00 0.00 O ATOM 400 CB HIS A 27 -7.600 3.147 3.550 1.00 0.00 C ATOM 401 CG HIS A 27 -8.548 3.253 4.704 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.881 3.577 4.555 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.352 3.075 6.031 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.462 3.595 5.741 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.556 3.293 6.654 1.00 0.00 N ATOM 0 H HIS A 27 -8.917 3.920 1.612 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.426 5.288 3.586 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.006 2.446 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.657 2.730 3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.421 2.811 6.511 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.501 3.819 5.932 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.724 3.232 7.658 1.00 0.00 H new ATOM 413 N LEU A 28 -5.687 3.785 1.212 1.00 0.00 N ATOM 414 CA LEU A 28 -4.371 3.720 0.587 1.00 0.00 C ATOM 415 C LEU A 28 -3.947 5.089 0.065 1.00 0.00 C ATOM 416 O LEU A 28 -2.779 5.466 0.163 1.00 0.00 O ATOM 417 CB LEU A 28 -4.378 2.705 -0.558 1.00 0.00 C ATOM 418 CG LEU A 28 -3.202 2.785 -1.533 1.00 0.00 C ATOM 419 CD1 LEU A 28 -1.898 2.457 -0.823 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.421 1.846 -2.710 1.00 0.00 C ATOM 0 H LEU A 28 -6.406 3.239 0.737 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.653 3.402 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.401 1.703 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.302 2.831 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.139 3.804 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.072 2.519 -1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.735 3.169 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.950 1.448 -0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.575 1.916 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.511 0.822 -2.347 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.335 2.126 -3.234 1.00 0.00 H new ATOM 432 N ILE A 29 -4.903 5.829 -0.485 1.00 0.00 N ATOM 433 CA ILE A 29 -4.629 7.157 -1.018 1.00 0.00 C ATOM 434 C ILE A 29 -3.872 8.010 -0.006 1.00 0.00 C ATOM 435 O ILE A 29 -2.826 8.579 -0.319 1.00 0.00 O ATOM 436 CB ILE A 29 -5.928 7.884 -1.415 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.733 7.033 -2.400 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.611 9.244 -2.018 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.023 6.797 -3.715 1.00 0.00 C ATOM 0 H ILE A 29 -5.875 5.531 -0.573 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.013 7.019 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.530 8.037 -0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.956 6.071 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.688 7.522 -2.594 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.539 9.745 -2.293 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.074 9.850 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.992 9.113 -2.906 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.652 6.187 -4.364 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.824 7.754 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.081 6.280 -3.532 1.00 0.00 H new ATOM 451 N GLN A 30 -4.407 8.093 1.207 1.00 0.00 N ATOM 452 CA GLN A 30 -3.781 8.876 2.266 1.00 0.00 C ATOM 453 C GLN A 30 -2.395 8.332 2.598 1.00 0.00 C ATOM 454 O GLN A 30 -1.430 9.089 2.711 1.00 0.00 O ATOM 455 CB GLN A 30 -4.657 8.872 3.520 1.00 0.00 C ATOM 456 CG GLN A 30 -3.984 9.488 4.735 1.00 0.00 C ATOM 457 CD GLN A 30 -4.210 10.984 4.832 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.260 11.436 5.290 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.224 11.761 4.400 1.00 0.00 N ATOM 0 H GLN A 30 -5.272 7.628 1.481 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.674 9.901 1.910 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.578 9.416 3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.939 7.845 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.362 9.008 5.637 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.913 9.288 4.693 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.371 11.343 4.028 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.319 12.776 4.440 1.00 0.00 H new ATOM 468 N HIS A 31 -2.303 7.015 2.754 1.00 0.00 N ATOM 469 CA HIS A 31 -1.035 6.370 3.073 1.00 0.00 C ATOM 470 C HIS A 31 0.051 6.787 2.086 1.00 0.00 C ATOM 471 O HIS A 31 1.145 7.186 2.485 1.00 0.00 O ATOM 472 CB HIS A 31 -1.195 4.849 3.060 1.00 0.00 C ATOM 473 CG HIS A 31 0.080 4.115 2.778 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.958 3.723 3.766 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.622 3.700 1.609 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.985 3.100 3.218 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.806 3.073 1.909 1.00 0.00 N ATOM 0 H HIS A 31 -3.091 6.374 2.665 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.735 6.688 4.071 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.586 4.525 4.025 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.936 4.576 2.308 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.834 3.889 4.765 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.201 3.837 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.828 2.683 3.749 1.00 0.00 H new ATOM 485 N GLN A 32 -0.260 6.692 0.797 1.00 0.00 N ATOM 486 CA GLN A 32 0.691 7.059 -0.246 1.00 0.00 C ATOM 487 C GLN A 32 1.363 8.390 0.073 1.00 0.00 C ATOM 488 O GLN A 32 2.576 8.536 -0.073 1.00 0.00 O ATOM 489 CB GLN A 32 -0.014 7.141 -1.601 1.00 0.00 C ATOM 490 CG GLN A 32 -0.562 5.808 -2.084 1.00 0.00 C ATOM 491 CD GLN A 32 0.528 4.860 -2.542 1.00 0.00 C ATOM 492 OE1 GLN A 32 1.716 5.125 -2.355 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.130 3.747 -3.147 1.00 0.00 N ATOM 0 H GLN A 32 -1.162 6.365 0.450 1.00 0.00 H new ATOM 0 HA GLN A 32 1.460 6.287 -0.290 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.833 7.857 -1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.686 7.527 -2.342 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.130 5.341 -1.280 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.256 5.981 -2.906 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.865 3.567 -3.281 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.819 3.072 -3.477 1.00 0.00 H new ATOM 502 N LYS A 33 0.565 9.360 0.509 1.00 0.00 N ATOM 503 CA LYS A 33 1.082 10.680 0.850 1.00 0.00 C ATOM 504 C LYS A 33 2.440 10.573 1.535 1.00 0.00 C ATOM 505 O LYS A 33 3.408 11.215 1.124 1.00 0.00 O ATOM 506 CB LYS A 33 0.096 11.416 1.760 1.00 0.00 C ATOM 507 CG LYS A 33 -1.271 11.627 1.133 1.00 0.00 C ATOM 508 CD LYS A 33 -1.935 12.891 1.653 1.00 0.00 C ATOM 509 CE LYS A 33 -3.329 13.068 1.072 1.00 0.00 C ATOM 510 NZ LYS A 33 -4.327 12.194 1.748 1.00 0.00 N ATOM 0 H LYS A 33 -0.442 9.256 0.634 1.00 0.00 H new ATOM 0 HA LYS A 33 1.206 11.244 -0.074 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.021 10.852 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.517 12.385 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.170 11.688 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.906 10.767 1.346 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.995 12.850 2.741 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.322 13.756 1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.634 14.110 1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.310 12.840 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.013 11.845 1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.840 11.387 2.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.825 12.738 2.481 1.00 0.00 H new ATOM 524 N THR A 34 2.507 9.756 2.582 1.00 0.00 N ATOM 525 CA THR A 34 3.747 9.564 3.324 1.00 0.00 C ATOM 526 C THR A 34 4.924 9.347 2.380 1.00 0.00 C ATOM 527 O THR A 34 6.012 9.885 2.594 1.00 0.00 O ATOM 528 CB THR A 34 3.647 8.365 4.285 1.00 0.00 C ATOM 529 OG1 THR A 34 3.456 7.156 3.542 1.00 0.00 O ATOM 530 CG2 THR A 34 2.498 8.552 5.265 1.00 0.00 C ATOM 0 H THR A 34 1.717 9.217 2.935 1.00 0.00 H new ATOM 0 HA THR A 34 3.912 10.472 3.904 1.00 0.00 H new ATOM 0 HB THR A 34 4.578 8.300 4.849 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.792 7.307 2.837 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.447 7.693 5.934 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.662 9.457 5.849 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.561 8.640 4.715 1.00 0.00 H new ATOM 538 N HIS A 35 4.701 8.557 1.335 1.00 0.00 N ATOM 539 CA HIS A 35 5.745 8.270 0.357 1.00 0.00 C ATOM 540 C HIS A 35 6.077 9.512 -0.464 1.00 0.00 C ATOM 541 O HIS A 35 7.229 9.732 -0.836 1.00 0.00 O ATOM 542 CB HIS A 35 5.307 7.135 -0.569 1.00 0.00 C ATOM 543 CG HIS A 35 5.270 5.796 0.100 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.407 5.088 0.429 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.225 5.036 0.503 1.00 0.00 C ATOM 546 CE1 HIS A 35 6.063 3.950 1.005 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.744 3.894 1.062 1.00 0.00 N ATOM 0 H HIS A 35 3.807 8.104 1.143 1.00 0.00 H new ATOM 0 HA HIS A 35 6.640 7.963 0.898 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.317 7.362 -0.965 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.987 7.088 -1.420 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.178 5.282 0.403 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.744 3.194 1.368 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.200 3.127 1.457 1.00 0.00 H new