USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 140:sc= -1.01 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.871 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.83! K(o=-6!,f=-7.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.32 K(o=-6,f=-8.7!) USER MOD Single : A 14 THR OG1 : rot 33:sc= 0.0486 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0051 F(o=-1.6,f=-0.0051) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.757 -5.682 0.626 1.00 0.00 N ATOM 150 CA THR A 14 -3.775 -6.006 1.654 1.00 0.00 C ATOM 151 C THR A 14 -2.390 -5.497 1.272 1.00 0.00 C ATOM 152 O THR A 14 -1.948 -5.664 0.135 1.00 0.00 O ATOM 153 CB THR A 14 -3.701 -7.525 1.900 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.975 -8.014 2.335 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.644 -7.853 2.943 1.00 0.00 C ATOM 0 HA THR A 14 -4.101 -5.512 2.569 1.00 0.00 H new ATOM 0 HB THR A 14 -3.427 -8.009 0.963 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.688 -7.497 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.610 -8.931 3.100 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.671 -7.506 2.596 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.893 -7.357 3.881 1.00 0.00 H new ATOM 163 N CYS A 15 -1.709 -4.874 2.228 1.00 0.00 N ATOM 164 CA CYS A 15 -0.374 -4.340 1.992 1.00 0.00 C ATOM 165 C CYS A 15 0.665 -5.458 1.977 1.00 0.00 C ATOM 166 O CYS A 15 0.813 -6.195 2.953 1.00 0.00 O ATOM 167 CB CYS A 15 -0.016 -3.312 3.067 1.00 0.00 C ATOM 168 SG CYS A 15 1.574 -2.468 2.789 1.00 0.00 S ATOM 0 H CYS A 15 -2.061 -4.727 3.174 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.372 -3.853 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.808 -2.565 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.014 -3.811 4.036 1.00 0.00 H new ATOM 0 HG CYS A 15 1.457 -1.210 3.095 1.00 0.00 H new ATOM 173 N ASP A 16 1.380 -5.579 0.865 1.00 0.00 N ATOM 174 CA ASP A 16 2.406 -6.605 0.722 1.00 0.00 C ATOM 175 C ASP A 16 3.693 -6.189 1.427 1.00 0.00 C ATOM 176 O ASP A 16 4.615 -6.990 1.578 1.00 0.00 O ATOM 177 CB ASP A 16 2.684 -6.877 -0.757 1.00 0.00 C ATOM 178 CG ASP A 16 3.222 -8.273 -0.998 1.00 0.00 C ATOM 179 OD1 ASP A 16 2.918 -9.175 -0.189 1.00 0.00 O ATOM 180 OD2 ASP A 16 3.947 -8.465 -1.997 1.00 0.00 O ATOM 0 H ASP A 16 1.268 -4.979 0.048 1.00 0.00 H new ATOM 0 HA ASP A 16 2.038 -7.519 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.765 -6.742 -1.327 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.401 -6.145 -1.129 1.00 0.00 H new ATOM 185 N GLU A 17 3.748 -4.932 1.855 1.00 0.00 N ATOM 186 CA GLU A 17 4.923 -4.410 2.542 1.00 0.00 C ATOM 187 C GLU A 17 4.998 -4.939 3.971 1.00 0.00 C ATOM 188 O GLU A 17 6.065 -5.330 4.446 1.00 0.00 O ATOM 189 CB GLU A 17 4.898 -2.880 2.553 1.00 0.00 C ATOM 190 CG GLU A 17 4.609 -2.266 1.193 1.00 0.00 C ATOM 191 CD GLU A 17 5.821 -2.273 0.281 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.602 -3.244 0.339 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.986 -1.305 -0.491 1.00 0.00 O ATOM 0 H GLU A 17 2.993 -4.256 1.738 1.00 0.00 H new ATOM 0 HA GLU A 17 5.807 -4.747 2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.143 -2.542 3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.859 -2.512 2.912 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.797 -2.814 0.716 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.266 -1.240 1.327 1.00 0.00 H new ATOM 200 N CYS A 18 3.857 -4.947 4.653 1.00 0.00 N ATOM 201 CA CYS A 18 3.791 -5.427 6.028 1.00 0.00 C ATOM 202 C CYS A 18 2.701 -6.483 6.184 1.00 0.00 C ATOM 203 O CYS A 18 2.862 -7.451 6.926 1.00 0.00 O ATOM 204 CB CYS A 18 3.528 -4.262 6.984 1.00 0.00 C ATOM 205 SG CYS A 18 1.997 -3.339 6.628 1.00 0.00 S ATOM 0 H CYS A 18 2.965 -4.626 4.275 1.00 0.00 H new ATOM 0 HA CYS A 18 4.750 -5.882 6.274 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.480 -4.646 8.003 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.372 -3.574 6.942 1.00 0.00 H new ATOM 0 HG CYS A 18 1.927 -3.089 5.354 1.00 0.00 H new ATOM 210 N GLY A 19 1.592 -6.290 5.477 1.00 0.00 N ATOM 211 CA GLY A 19 0.492 -7.234 5.551 1.00 0.00 C ATOM 212 C GLY A 19 -0.780 -6.602 6.080 1.00 0.00 C ATOM 213 O GLY A 19 -1.731 -7.301 6.430 1.00 0.00 O ATOM 0 H GLY A 19 1.436 -5.497 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.304 -7.646 4.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.775 -8.067 6.194 1.00 0.00 H new ATOM 217 N LYS A 20 -0.798 -5.275 6.142 1.00 0.00 N ATOM 218 CA LYS A 20 -1.962 -4.547 6.633 1.00 0.00 C ATOM 219 C LYS A 20 -3.212 -4.922 5.844 1.00 0.00 C ATOM 220 O LYS A 20 -3.149 -5.714 4.904 1.00 0.00 O ATOM 221 CB LYS A 20 -1.722 -3.038 6.541 1.00 0.00 C ATOM 222 CG LYS A 20 -1.040 -2.455 7.767 1.00 0.00 C ATOM 223 CD LYS A 20 -2.004 -2.334 8.936 1.00 0.00 C ATOM 224 CE LYS A 20 -1.266 -2.313 10.266 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.036 -3.686 10.794 1.00 0.00 N ATOM 0 H LYS A 20 -0.019 -4.681 5.858 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.117 -4.822 7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.112 -2.828 5.662 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.678 -2.535 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.199 -3.087 8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.634 -1.473 7.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.593 -1.423 8.831 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.704 -3.169 8.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.309 -1.806 10.142 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.840 -1.737 10.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.531 -3.629 11.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.950 -4.161 10.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.466 -4.229 10.114 1.00 0.00 H new ATOM 239 N ASN A 21 -4.346 -4.348 6.231 1.00 0.00 N ATOM 240 CA ASN A 21 -5.611 -4.622 5.558 1.00 0.00 C ATOM 241 C ASN A 21 -6.394 -3.334 5.326 1.00 0.00 C ATOM 242 O ASN A 21 -6.476 -2.477 6.207 1.00 0.00 O ATOM 243 CB ASN A 21 -6.449 -5.601 6.383 1.00 0.00 C ATOM 244 CG ASN A 21 -7.378 -6.435 5.522 1.00 0.00 C ATOM 245 OD1 ASN A 21 -8.426 -5.962 5.081 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.997 -7.683 5.278 1.00 0.00 N ATOM 0 H ASN A 21 -4.415 -3.690 7.007 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.390 -5.070 4.589 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.786 -6.261 6.942 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.036 -5.046 7.114 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.581 -8.292 4.704 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.120 -8.033 5.664 1.00 0.00 H new ATOM 253 N PHE A 22 -6.969 -3.204 4.135 1.00 0.00 N ATOM 254 CA PHE A 22 -7.746 -2.020 3.786 1.00 0.00 C ATOM 255 C PHE A 22 -8.809 -2.355 2.744 1.00 0.00 C ATOM 256 O PHE A 22 -8.492 -2.664 1.595 1.00 0.00 O ATOM 257 CB PHE A 22 -6.826 -0.918 3.256 1.00 0.00 C ATOM 258 CG PHE A 22 -5.621 -0.676 4.120 1.00 0.00 C ATOM 259 CD1 PHE A 22 -5.691 0.186 5.203 1.00 0.00 C ATOM 260 CD2 PHE A 22 -4.419 -1.310 3.850 1.00 0.00 C ATOM 261 CE1 PHE A 22 -4.584 0.411 6.000 1.00 0.00 C ATOM 262 CE2 PHE A 22 -3.310 -1.089 4.644 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.392 -0.227 5.720 1.00 0.00 C ATOM 0 H PHE A 22 -6.912 -3.904 3.395 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.245 -1.665 4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.496 -1.183 2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.394 0.008 3.170 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.621 0.688 5.427 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.348 -1.984 3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.652 1.085 6.841 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.379 -1.590 4.423 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.526 -0.052 6.341 1.00 0.00 H new ATOM 273 N CYS A 23 -10.071 -2.292 3.154 1.00 0.00 N ATOM 274 CA CYS A 23 -11.182 -2.589 2.257 1.00 0.00 C ATOM 275 C CYS A 23 -11.192 -1.634 1.068 1.00 0.00 C ATOM 276 O CYS A 23 -11.648 -1.986 -0.020 1.00 0.00 O ATOM 277 CB CYS A 23 -12.510 -2.499 3.010 1.00 0.00 C ATOM 278 SG CYS A 23 -13.916 -3.200 2.114 1.00 0.00 S ATOM 0 H CYS A 23 -10.350 -2.038 4.102 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.053 -3.604 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.409 -3.013 3.966 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.719 -1.453 3.232 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.993 -3.079 2.832 1.00 0.00 H new ATOM 284 N TYR A 24 -10.687 -0.425 1.284 1.00 0.00 N ATOM 285 CA TYR A 24 -10.642 0.583 0.231 1.00 0.00 C ATOM 286 C TYR A 24 -9.200 0.939 -0.120 1.00 0.00 C ATOM 287 O TYR A 24 -8.477 1.518 0.691 1.00 0.00 O ATOM 288 CB TYR A 24 -11.398 1.840 0.666 1.00 0.00 C ATOM 289 CG TYR A 24 -11.361 2.083 2.158 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.068 1.267 3.032 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.618 3.128 2.693 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.037 1.485 4.396 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.581 3.354 4.055 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.293 2.530 4.902 1.00 0.00 C ATOM 295 OH TYR A 24 -11.259 2.751 6.260 1.00 0.00 O ATOM 0 H TYR A 24 -10.303 -0.119 2.178 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.121 0.168 -0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.974 2.704 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.437 1.758 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.652 0.448 2.639 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.060 3.775 2.032 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.592 0.841 5.062 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.998 4.171 4.455 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.689 3.525 6.451 1.00 0.00 H new ATOM 305 N ILE A 25 -8.791 0.590 -1.335 1.00 0.00 N ATOM 306 CA ILE A 25 -7.437 0.874 -1.796 1.00 0.00 C ATOM 307 C ILE A 25 -6.965 2.238 -1.306 1.00 0.00 C ATOM 308 O ILE A 25 -5.860 2.373 -0.782 1.00 0.00 O ATOM 309 CB ILE A 25 -7.345 0.832 -3.332 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.882 0.857 -3.778 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.110 1.998 -3.941 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.230 -0.509 -3.789 1.00 0.00 C ATOM 0 H ILE A 25 -9.377 0.110 -2.018 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.793 0.099 -1.381 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.796 -0.096 -3.683 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.823 1.287 -4.778 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.319 1.514 -3.115 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.035 1.954 -5.028 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.158 1.939 -3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.685 2.937 -3.586 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.194 -0.415 -4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.257 -0.933 -2.785 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.768 -1.164 -4.474 1.00 0.00 H new ATOM 324 N SER A 26 -7.811 3.249 -1.480 1.00 0.00 N ATOM 325 CA SER A 26 -7.480 4.604 -1.058 1.00 0.00 C ATOM 326 C SER A 26 -6.755 4.594 0.285 1.00 0.00 C ATOM 327 O SER A 26 -5.712 5.226 0.444 1.00 0.00 O ATOM 328 CB SER A 26 -8.748 5.455 -0.959 1.00 0.00 C ATOM 329 OG SER A 26 -9.432 5.496 -2.199 1.00 0.00 O ATOM 0 H SER A 26 -8.731 3.154 -1.911 1.00 0.00 H new ATOM 0 HA SER A 26 -6.817 5.038 -1.806 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.405 5.047 -0.191 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.487 6.467 -0.650 1.00 0.00 H new ATOM 0 HG SER A 26 -10.239 6.044 -2.109 1.00 0.00 H new ATOM 335 N ALA A 27 -7.317 3.870 1.247 1.00 0.00 N ATOM 336 CA ALA A 27 -6.725 3.774 2.576 1.00 0.00 C ATOM 337 C ALA A 27 -5.320 3.185 2.509 1.00 0.00 C ATOM 338 O ALA A 27 -4.372 3.749 3.059 1.00 0.00 O ATOM 339 CB ALA A 27 -7.608 2.936 3.488 1.00 0.00 C ATOM 0 H ALA A 27 -8.182 3.341 1.131 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.650 4.781 2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.154 2.873 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.591 3.400 3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.713 1.934 3.072 1.00 0.00 H new ATOM 345 N LEU A 28 -5.192 2.048 1.834 1.00 0.00 N ATOM 346 CA LEU A 28 -3.901 1.381 1.696 1.00 0.00 C ATOM 347 C LEU A 28 -2.829 2.361 1.229 1.00 0.00 C ATOM 348 O LEU A 28 -1.735 2.413 1.790 1.00 0.00 O ATOM 349 CB LEU A 28 -4.009 0.217 0.710 1.00 0.00 C ATOM 350 CG LEU A 28 -2.709 -0.204 0.024 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.751 -0.821 1.030 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.996 -1.178 -1.109 1.00 0.00 C ATOM 0 H LEU A 28 -5.966 1.568 1.374 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.613 0.995 2.674 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.413 -0.646 1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.732 0.485 -0.060 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.238 0.684 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.831 -1.115 0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.521 -0.092 1.807 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.213 -1.699 1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.060 -1.467 -1.586 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.489 -2.065 -0.710 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.645 -0.701 -1.843 1.00 0.00 H new ATOM 364 N ARG A 29 -3.153 3.138 0.201 1.00 0.00 N ATOM 365 CA ARG A 29 -2.218 4.117 -0.341 1.00 0.00 C ATOM 366 C ARG A 29 -1.738 5.071 0.749 1.00 0.00 C ATOM 367 O ARG A 29 -0.547 5.371 0.844 1.00 0.00 O ATOM 368 CB ARG A 29 -2.875 4.908 -1.473 1.00 0.00 C ATOM 369 CG ARG A 29 -3.506 4.032 -2.543 1.00 0.00 C ATOM 370 CD ARG A 29 -2.453 3.260 -3.323 1.00 0.00 C ATOM 371 NE ARG A 29 -1.414 4.137 -3.855 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.341 3.697 -4.504 1.00 0.00 C ATOM 373 NH1 ARG A 29 -0.169 2.397 -4.700 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.561 4.557 -4.959 1.00 0.00 N ATOM 0 H ARG A 29 -4.056 3.109 -0.273 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.355 3.580 -0.735 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.640 5.561 -1.052 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.127 5.551 -1.937 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.202 3.333 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.086 4.652 -3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.998 2.511 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.930 2.724 -4.143 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.517 5.143 -3.721 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.861 1.733 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.655 2.061 -5.198 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.432 5.558 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.384 4.217 -5.457 1.00 0.00 H new ATOM 388 N ILE A 30 -2.671 5.543 1.567 1.00 0.00 N ATOM 389 CA ILE A 30 -2.343 6.462 2.650 1.00 0.00 C ATOM 390 C ILE A 30 -1.402 5.811 3.658 1.00 0.00 C ATOM 391 O ILE A 30 -0.531 6.470 4.227 1.00 0.00 O ATOM 392 CB ILE A 30 -3.609 6.944 3.384 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.490 7.765 2.440 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.232 7.761 4.610 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.901 7.959 2.948 1.00 0.00 C ATOM 0 H ILE A 30 -3.661 5.305 1.501 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.848 7.320 2.195 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.175 6.072 3.713 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.031 8.741 2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.527 7.272 1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.137 8.094 5.118 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.641 7.147 5.289 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.648 8.629 4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.469 8.550 2.229 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.378 6.987 3.077 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.875 8.480 3.905 1.00 0.00 H new ATOM 407 N HIS A 31 -1.582 4.511 3.873 1.00 0.00 N ATOM 408 CA HIS A 31 -0.747 3.769 4.811 1.00 0.00 C ATOM 409 C HIS A 31 0.641 3.525 4.227 1.00 0.00 C ATOM 410 O HIS A 31 1.646 3.625 4.930 1.00 0.00 O ATOM 411 CB HIS A 31 -1.405 2.435 5.167 1.00 0.00 C ATOM 412 CG HIS A 31 -0.428 1.375 5.571 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.092 1.277 6.845 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.122 0.361 4.863 1.00 0.00 C ATOM 415 CE1 HIS A 31 0.921 0.250 6.902 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.957 -0.323 5.712 1.00 0.00 N ATOM 0 H HIS A 31 -2.298 3.951 3.411 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.641 4.367 5.716 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.113 2.594 5.980 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.978 2.082 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.062 0.132 3.824 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.475 -0.067 7.773 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.514 -1.141 5.464 1.00 0.00 H new ATOM 424 N GLN A 32 0.687 3.204 2.938 1.00 0.00 N ATOM 425 CA GLN A 32 1.953 2.944 2.261 1.00 0.00 C ATOM 426 C GLN A 32 2.949 4.070 2.519 1.00 0.00 C ATOM 427 O GLN A 32 4.159 3.880 2.399 1.00 0.00 O ATOM 428 CB GLN A 32 1.727 2.782 0.757 1.00 0.00 C ATOM 429 CG GLN A 32 1.144 1.431 0.372 1.00 0.00 C ATOM 430 CD GLN A 32 1.377 1.090 -1.087 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.791 1.878 -1.980 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 2.076 0.128 -1.407 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.136 3.118 2.342 1.00 0.00 H new ATOM 0 HA GLN A 32 2.367 2.018 2.661 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.057 3.569 0.412 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.676 2.920 0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.587 0.656 0.998 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.073 1.430 0.575 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.507 -0.451 -0.687 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.224 -0.090 -2.392 1.00 0.00 H new ATOM 441 N ARG A 33 2.431 5.242 2.873 1.00 0.00 N ATOM 442 CA ARG A 33 3.276 6.398 3.146 1.00 0.00 C ATOM 443 C ARG A 33 4.323 6.069 4.206 1.00 0.00 C ATOM 444 O ARG A 33 5.389 6.683 4.252 1.00 0.00 O ATOM 445 CB ARG A 33 2.423 7.582 3.607 1.00 0.00 C ATOM 446 CG ARG A 33 1.406 8.039 2.573 1.00 0.00 C ATOM 447 CD ARG A 33 0.489 9.116 3.132 1.00 0.00 C ATOM 448 NE ARG A 33 -0.036 9.986 2.083 1.00 0.00 N ATOM 449 CZ ARG A 33 0.725 10.777 1.335 1.00 0.00 C ATOM 450 NH1 ARG A 33 2.038 10.807 1.519 1.00 0.00 N ATOM 451 NH2 ARG A 33 0.173 11.540 0.400 1.00 0.00 N ATOM 0 H ARG A 33 1.431 5.416 2.977 1.00 0.00 H new ATOM 0 HA ARG A 33 3.790 6.666 2.223 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.899 7.307 4.523 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.079 8.417 3.853 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.925 8.422 1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.811 7.187 2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.340 8.647 3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.035 9.715 3.860 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.042 9.986 1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.466 10.222 2.236 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.620 11.415 0.943 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.836 11.519 0.255 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.758 12.147 -0.174 1.00 0.00 H new ATOM 465 N VAL A 34 4.011 5.096 5.056 1.00 0.00 N ATOM 466 CA VAL A 34 4.925 4.685 6.115 1.00 0.00 C ATOM 467 C VAL A 34 6.095 3.886 5.552 1.00 0.00 C ATOM 468 O VAL A 34 7.194 3.900 6.106 1.00 0.00 O ATOM 469 CB VAL A 34 4.204 3.838 7.181 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.926 4.526 7.636 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.907 2.446 6.642 1.00 0.00 C ATOM 0 H VAL A 34 3.133 4.578 5.032 1.00 0.00 H new ATOM 0 HA VAL A 34 5.302 5.596 6.580 1.00 0.00 H new ATOM 0 HB VAL A 34 4.860 3.737 8.045 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.431 3.913 8.389 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.169 5.499 8.063 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.261 4.660 6.783 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.398 1.861 7.407 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.269 2.525 5.761 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.841 1.954 6.371 1.00 0.00 H new ATOM 481 N HIS A 35 5.851 3.189 4.447 1.00 0.00 N ATOM 482 CA HIS A 35 6.885 2.383 3.807 1.00 0.00 C ATOM 483 C HIS A 35 7.728 3.233 2.862 1.00 0.00 C ATOM 484 O HIS A 35 8.504 2.708 2.064 1.00 0.00 O ATOM 485 CB HIS A 35 6.254 1.221 3.040 1.00 0.00 C ATOM 486 CG HIS A 35 5.573 0.220 3.923 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.260 -0.663 4.729 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.259 -0.033 4.124 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.398 -1.417 5.387 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.176 -1.055 5.038 1.00 0.00 N ATOM 0 H HIS A 35 4.947 3.166 3.976 1.00 0.00 H new ATOM 0 HA HIS A 35 7.534 1.984 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.530 1.617 2.328 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.027 0.716 2.461 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.275 -0.724 4.805 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.430 0.474 3.653 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.649 -2.197 6.091 1.00 0.00 H new