USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 100:sc= -1.02 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.0225 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.23 K(o=-6,f=-8.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.77 K(o=-6,f=-8.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0199) USER MOD Single : A 16 ASN : amide:sc=-0.00133 X(o=-0.0013,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.939 K(o=-0.94,f=-5.2!) USER MOD Single : A 25 ASN : amide:sc= -0.208 X(o=-0.21,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.412 -5.231 -2.739 1.00 0.00 N ATOM 146 CA TYR A 13 -10.753 -4.076 -2.139 1.00 0.00 C ATOM 147 C TYR A 13 -10.112 -3.198 -3.209 1.00 0.00 C ATOM 148 O TYR A 13 -9.359 -3.680 -4.056 1.00 0.00 O ATOM 149 CB TYR A 13 -9.693 -4.533 -1.135 1.00 0.00 C ATOM 150 CG TYR A 13 -10.182 -5.598 -0.180 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.963 -5.266 0.921 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.864 -6.936 -0.377 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.412 -6.235 1.797 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.309 -7.912 0.493 1.00 0.00 C ATOM 155 CZ TYR A 13 -11.083 -7.557 1.578 1.00 0.00 C ATOM 156 OH TYR A 13 -11.528 -8.526 2.447 1.00 0.00 O ATOM 0 HA TYR A 13 -11.508 -3.488 -1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.829 -4.914 -1.680 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.353 -3.671 -0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.223 -4.232 1.095 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.258 -7.218 -1.225 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.017 -5.960 2.648 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.052 -8.947 0.325 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.209 -9.404 2.149 1.00 0.00 H new ATOM 166 N LYS A 14 -10.414 -1.905 -3.164 1.00 0.00 N ATOM 167 CA LYS A 14 -9.868 -0.956 -4.126 1.00 0.00 C ATOM 168 C LYS A 14 -9.138 0.180 -3.416 1.00 0.00 C ATOM 169 O LYS A 14 -9.519 0.585 -2.318 1.00 0.00 O ATOM 170 CB LYS A 14 -10.985 -0.389 -5.005 1.00 0.00 C ATOM 171 CG LYS A 14 -10.517 0.697 -5.958 1.00 0.00 C ATOM 172 CD LYS A 14 -11.676 1.554 -6.440 1.00 0.00 C ATOM 173 CE LYS A 14 -11.372 2.196 -7.785 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.503 1.225 -8.906 1.00 0.00 N ATOM 0 H LYS A 14 -11.035 -1.490 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.153 -1.486 -4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.429 -1.200 -5.582 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.770 0.014 -4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.780 1.327 -5.459 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.020 0.241 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.574 0.941 -6.523 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.887 2.330 -5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.050 3.033 -7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.361 2.602 -7.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.405 1.726 -9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.760 0.502 -8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.436 0.768 -8.862 1.00 0.00 H new ATOM 188 N CYS A 15 -8.089 0.691 -4.051 1.00 0.00 N ATOM 189 CA CYS A 15 -7.306 1.781 -3.481 1.00 0.00 C ATOM 190 C CYS A 15 -7.902 3.134 -3.859 1.00 0.00 C ATOM 191 O CYS A 15 -7.994 3.476 -5.037 1.00 0.00 O ATOM 192 CB CYS A 15 -5.855 1.699 -3.960 1.00 0.00 C ATOM 193 SG CYS A 15 -4.686 2.672 -2.957 1.00 0.00 S ATOM 0 H CYS A 15 -7.761 0.368 -4.961 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.330 1.683 -2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.540 0.655 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.804 2.043 -4.993 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.067 1.886 -2.127 1.00 0.00 H new ATOM 198 N ASN A 16 -8.306 3.899 -2.850 1.00 0.00 N ATOM 199 CA ASN A 16 -8.893 5.214 -3.076 1.00 0.00 C ATOM 200 C ASN A 16 -7.812 6.249 -3.373 1.00 0.00 C ATOM 201 O ASN A 16 -8.087 7.447 -3.435 1.00 0.00 O ATOM 202 CB ASN A 16 -9.709 5.648 -1.857 1.00 0.00 C ATOM 203 CG ASN A 16 -10.945 4.793 -1.654 1.00 0.00 C ATOM 204 OD1 ASN A 16 -11.059 4.073 -0.662 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.877 4.869 -2.596 1.00 0.00 N ATOM 0 H ASN A 16 -8.237 3.631 -1.868 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.553 5.146 -3.941 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.083 5.594 -0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.007 6.690 -1.975 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.731 4.317 -2.515 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.740 5.480 -3.401 1.00 0.00 H new ATOM 212 N GLU A 17 -6.583 5.778 -3.556 1.00 0.00 N ATOM 213 CA GLU A 17 -5.461 6.663 -3.846 1.00 0.00 C ATOM 214 C GLU A 17 -5.158 6.685 -5.342 1.00 0.00 C ATOM 215 O GLU A 17 -5.082 7.750 -5.956 1.00 0.00 O ATOM 216 CB GLU A 17 -4.219 6.219 -3.070 1.00 0.00 C ATOM 217 CG GLU A 17 -4.354 6.375 -1.565 1.00 0.00 C ATOM 218 CD GLU A 17 -4.250 7.820 -1.116 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.394 8.550 -1.657 1.00 0.00 O ATOM 220 OE2 GLU A 17 -5.026 8.221 -0.223 1.00 0.00 O ATOM 0 H GLU A 17 -6.339 4.789 -3.509 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.736 7.670 -3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.011 5.174 -3.301 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.361 6.798 -3.411 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.313 5.968 -1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.579 5.789 -1.072 1.00 0.00 H new ATOM 227 N CYS A 18 -4.986 5.502 -5.922 1.00 0.00 N ATOM 228 CA CYS A 18 -4.691 5.384 -7.345 1.00 0.00 C ATOM 229 C CYS A 18 -5.884 4.809 -8.102 1.00 0.00 C ATOM 230 O CYS A 18 -6.253 5.303 -9.167 1.00 0.00 O ATOM 231 CB CYS A 18 -3.462 4.498 -7.560 1.00 0.00 C ATOM 232 SG CYS A 18 -3.509 2.926 -6.641 1.00 0.00 S ATOM 0 H CYS A 18 -5.046 4.611 -5.428 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.484 6.382 -7.732 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.365 4.282 -8.624 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.571 5.053 -7.265 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.982 3.135 -5.448 1.00 0.00 H new ATOM 237 N GLY A 19 -6.484 3.762 -7.544 1.00 0.00 N ATOM 238 CA GLY A 19 -7.629 3.137 -8.180 1.00 0.00 C ATOM 239 C GLY A 19 -7.377 1.684 -8.531 1.00 0.00 C ATOM 240 O GLY A 19 -7.978 1.149 -9.462 1.00 0.00 O ATOM 0 H GLY A 19 -6.198 3.335 -6.663 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.490 3.203 -7.515 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.883 3.688 -9.086 1.00 0.00 H new ATOM 244 N LYS A 20 -6.484 1.044 -7.784 1.00 0.00 N ATOM 245 CA LYS A 20 -6.152 -0.356 -8.020 1.00 0.00 C ATOM 246 C LYS A 20 -7.037 -1.274 -7.181 1.00 0.00 C ATOM 247 O LYS A 20 -7.884 -0.809 -6.419 1.00 0.00 O ATOM 248 CB LYS A 20 -4.679 -0.614 -7.695 1.00 0.00 C ATOM 249 CG LYS A 20 -3.726 -0.140 -8.778 1.00 0.00 C ATOM 250 CD LYS A 20 -2.283 -0.166 -8.301 1.00 0.00 C ATOM 251 CE LYS A 20 -1.309 -0.122 -9.469 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.083 1.268 -9.951 1.00 0.00 N ATOM 0 H LYS A 20 -5.977 1.473 -7.010 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.329 -0.573 -9.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.429 -0.115 -6.759 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.532 -1.682 -7.536 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.831 -0.774 -9.659 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.992 0.873 -9.080 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.101 0.683 -7.642 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.109 -1.068 -7.714 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.358 -0.560 -9.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.694 -0.732 -10.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.414 1.255 -10.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.986 1.678 -10.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.691 1.844 -9.179 1.00 0.00 H new ATOM 266 N VAL A 21 -6.833 -2.579 -7.326 1.00 0.00 N ATOM 267 CA VAL A 21 -7.610 -3.562 -6.580 1.00 0.00 C ATOM 268 C VAL A 21 -6.762 -4.778 -6.226 1.00 0.00 C ATOM 269 O VAL A 21 -5.918 -5.210 -7.011 1.00 0.00 O ATOM 270 CB VAL A 21 -8.844 -4.024 -7.378 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.726 -4.922 -6.524 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.627 -2.825 -7.890 1.00 0.00 C ATOM 0 H VAL A 21 -6.136 -2.980 -7.953 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.941 -3.075 -5.663 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.504 -4.601 -8.238 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.593 -5.239 -7.104 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.158 -5.799 -6.212 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.060 -4.373 -5.643 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.495 -3.170 -8.451 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.958 -2.219 -7.046 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.990 -2.225 -8.540 1.00 0.00 H new ATOM 282 N PHE A 22 -6.993 -5.328 -5.038 1.00 0.00 N ATOM 283 CA PHE A 22 -6.251 -6.496 -4.578 1.00 0.00 C ATOM 284 C PHE A 22 -7.191 -7.537 -3.979 1.00 0.00 C ATOM 285 O PHE A 22 -7.962 -7.243 -3.064 1.00 0.00 O ATOM 286 CB PHE A 22 -5.202 -6.084 -3.543 1.00 0.00 C ATOM 287 CG PHE A 22 -4.391 -4.888 -3.954 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.937 -3.615 -3.905 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.084 -5.036 -4.389 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.193 -2.513 -4.283 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.336 -3.938 -4.768 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.891 -2.675 -4.714 1.00 0.00 C ATOM 0 H PHE A 22 -7.689 -4.983 -4.376 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.749 -6.939 -5.438 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.701 -5.867 -2.598 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.531 -6.924 -3.364 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.954 -3.483 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.645 -6.022 -4.432 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.630 -1.526 -4.241 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.318 -4.067 -5.106 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.308 -1.815 -5.008 1.00 0.00 H new ATOM 302 N THR A 23 -7.123 -8.758 -4.502 1.00 0.00 N ATOM 303 CA THR A 23 -7.969 -9.843 -4.021 1.00 0.00 C ATOM 304 C THR A 23 -8.007 -9.877 -2.498 1.00 0.00 C ATOM 305 O THR A 23 -9.057 -10.113 -1.900 1.00 0.00 O ATOM 306 CB THR A 23 -7.480 -11.208 -4.541 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.352 -11.172 -5.967 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.443 -12.316 -4.142 1.00 0.00 C ATOM 0 H THR A 23 -6.491 -9.020 -5.258 1.00 0.00 H new ATOM 0 HA THR A 23 -8.973 -9.654 -4.402 1.00 0.00 H new ATOM 0 HB THR A 23 -6.508 -11.415 -4.094 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.039 -12.043 -6.289 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.077 -13.270 -4.520 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.516 -12.361 -3.055 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.427 -12.112 -4.564 1.00 0.00 H new ATOM 316 N GLN A 24 -6.857 -9.638 -1.876 1.00 0.00 N ATOM 317 CA GLN A 24 -6.761 -9.642 -0.421 1.00 0.00 C ATOM 318 C GLN A 24 -6.463 -8.242 0.108 1.00 0.00 C ATOM 319 O GLN A 24 -5.845 -7.429 -0.576 1.00 0.00 O ATOM 320 CB GLN A 24 -5.674 -10.615 0.037 1.00 0.00 C ATOM 321 CG GLN A 24 -5.983 -12.068 -0.286 1.00 0.00 C ATOM 322 CD GLN A 24 -7.065 -12.647 0.603 1.00 0.00 C ATOM 323 OE1 GLN A 24 -8.076 -11.997 0.874 1.00 0.00 O ATOM 324 NE2 GLN A 24 -6.859 -13.875 1.065 1.00 0.00 N ATOM 0 H GLN A 24 -5.979 -9.439 -2.356 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.721 -9.966 -0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.730 -10.340 -0.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.536 -10.512 1.113 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.294 -12.146 -1.328 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.075 -12.661 -0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.007 -14.378 0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.553 -14.316 1.669 1.00 0.00 H new ATOM 333 N ASN A 25 -6.907 -7.970 1.331 1.00 0.00 N ATOM 334 CA ASN A 25 -6.689 -6.669 1.951 1.00 0.00 C ATOM 335 C ASN A 25 -5.203 -6.427 2.199 1.00 0.00 C ATOM 336 O ASN A 25 -4.660 -5.391 1.815 1.00 0.00 O ATOM 337 CB ASN A 25 -7.459 -6.573 3.270 1.00 0.00 C ATOM 338 CG ASN A 25 -7.220 -5.258 3.985 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.944 -4.284 3.775 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.201 -5.223 4.835 1.00 0.00 N ATOM 0 H ASN A 25 -7.420 -8.633 1.912 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.055 -5.903 1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.525 -6.688 3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.163 -7.396 3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.992 -4.365 5.345 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.627 -6.054 4.978 1.00 0.00 H new ATOM 347 N SER A 26 -4.551 -7.390 2.842 1.00 0.00 N ATOM 348 CA SER A 26 -3.129 -7.281 3.144 1.00 0.00 C ATOM 349 C SER A 26 -2.360 -6.734 1.945 1.00 0.00 C ATOM 350 O SER A 26 -1.521 -5.843 2.084 1.00 0.00 O ATOM 351 CB SER A 26 -2.565 -8.644 3.547 1.00 0.00 C ATOM 352 OG SER A 26 -3.287 -9.193 4.636 1.00 0.00 O ATOM 0 H SER A 26 -4.985 -8.255 3.164 1.00 0.00 H new ATOM 0 HA SER A 26 -3.012 -6.587 3.977 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.609 -9.325 2.697 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.514 -8.541 3.818 1.00 0.00 H new ATOM 0 HG SER A 26 -2.908 -10.065 4.873 1.00 0.00 H new ATOM 358 N HIS A 27 -2.651 -7.275 0.766 1.00 0.00 N ATOM 359 CA HIS A 27 -1.988 -6.843 -0.459 1.00 0.00 C ATOM 360 C HIS A 27 -2.185 -5.346 -0.684 1.00 0.00 C ATOM 361 O HIS A 27 -1.262 -4.643 -1.098 1.00 0.00 O ATOM 362 CB HIS A 27 -2.524 -7.625 -1.658 1.00 0.00 C ATOM 363 CG HIS A 27 -1.810 -8.920 -1.895 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.266 -9.268 -3.114 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.550 -9.954 -1.061 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.704 -10.460 -3.019 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.863 -10.898 -1.783 1.00 0.00 N ATOM 0 H HIS A 27 -3.342 -8.014 0.633 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.921 -7.040 -0.354 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.584 -7.827 -1.505 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.443 -7.006 -2.551 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.831 -10.023 -0.020 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.200 -10.987 -3.816 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.529 -11.792 -1.423 1.00 0.00 H new ATOM 375 N LEU A 28 -3.392 -4.866 -0.409 1.00 0.00 N ATOM 376 CA LEU A 28 -3.711 -3.453 -0.582 1.00 0.00 C ATOM 377 C LEU A 28 -3.048 -2.609 0.502 1.00 0.00 C ATOM 378 O LEU A 28 -2.402 -1.603 0.210 1.00 0.00 O ATOM 379 CB LEU A 28 -5.226 -3.244 -0.552 1.00 0.00 C ATOM 380 CG LEU A 28 -5.702 -1.795 -0.438 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.212 -0.978 -1.623 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.219 -1.739 -0.339 1.00 0.00 C ATOM 0 H LEU A 28 -4.166 -5.434 -0.065 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.326 -3.135 -1.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.650 -3.674 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.634 -3.806 0.288 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.283 -1.365 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.560 0.050 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.122 -0.991 -1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.602 -1.406 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.540 -0.701 -0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.659 -2.187 -1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.547 -2.290 0.543 1.00 0.00 H new ATOM 394 N ALA A 29 -3.211 -3.026 1.753 1.00 0.00 N ATOM 395 CA ALA A 29 -2.625 -2.311 2.880 1.00 0.00 C ATOM 396 C ALA A 29 -1.145 -2.033 2.643 1.00 0.00 C ATOM 397 O ALA A 29 -0.682 -0.904 2.805 1.00 0.00 O ATOM 398 CB ALA A 29 -2.817 -3.103 4.165 1.00 0.00 C ATOM 0 H ALA A 29 -3.744 -3.856 2.012 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.137 -1.353 2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.375 -2.557 4.998 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.882 -3.245 4.349 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.332 -4.075 4.069 1.00 0.00 H new ATOM 404 N ARG A 30 -0.407 -3.070 2.260 1.00 0.00 N ATOM 405 CA ARG A 30 1.023 -2.937 2.004 1.00 0.00 C ATOM 406 C ARG A 30 1.277 -2.031 0.803 1.00 0.00 C ATOM 407 O ARG A 30 2.269 -1.303 0.760 1.00 0.00 O ATOM 408 CB ARG A 30 1.649 -4.312 1.761 1.00 0.00 C ATOM 409 CG ARG A 30 1.086 -5.032 0.547 1.00 0.00 C ATOM 410 CD ARG A 30 1.644 -6.441 0.427 1.00 0.00 C ATOM 411 NE ARG A 30 1.541 -7.180 1.683 1.00 0.00 N ATOM 412 CZ ARG A 30 2.453 -7.122 2.647 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.531 -6.364 2.499 1.00 0.00 N ATOM 414 NH2 ARG A 30 2.288 -7.823 3.761 1.00 0.00 N ATOM 0 H ARG A 30 -0.775 -4.011 2.120 1.00 0.00 H new ATOM 0 HA ARG A 30 1.484 -2.486 2.882 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.725 -4.195 1.636 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.496 -4.933 2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.001 -5.075 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.323 -4.467 -0.355 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.107 -6.978 -0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.689 -6.392 0.120 1.00 0.00 H new ATOM 0 HE ARG A 30 0.724 -7.773 1.828 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.661 -5.824 1.644 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.230 -6.321 3.241 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.460 -8.407 3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.989 -7.778 4.501 1.00 0.00 H new ATOM 428 N HIS A 31 0.376 -2.083 -0.173 1.00 0.00 N ATOM 429 CA HIS A 31 0.503 -1.267 -1.375 1.00 0.00 C ATOM 430 C HIS A 31 0.362 0.216 -1.043 1.00 0.00 C ATOM 431 O HIS A 31 1.219 1.025 -1.398 1.00 0.00 O ATOM 432 CB HIS A 31 -0.551 -1.673 -2.406 1.00 0.00 C ATOM 433 CG HIS A 31 -0.994 -0.544 -3.286 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.265 -0.106 -4.372 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.099 0.235 -3.237 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.903 0.895 -4.951 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.019 1.122 -4.282 1.00 0.00 N ATOM 0 H HIS A 31 -0.450 -2.682 -0.155 1.00 0.00 H new ATOM 0 HA HIS A 31 1.495 -1.434 -1.795 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.149 -2.472 -3.029 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.418 -2.080 -1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.896 0.171 -2.511 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.569 1.436 -5.824 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.709 1.839 -4.505 1.00 0.00 H new ATOM 445 N ARG A 32 -0.724 0.564 -0.361 1.00 0.00 N ATOM 446 CA ARG A 32 -0.977 1.949 0.017 1.00 0.00 C ATOM 447 C ARG A 32 0.317 2.646 0.427 1.00 0.00 C ATOM 448 O ARG A 32 0.437 3.866 0.322 1.00 0.00 O ATOM 449 CB ARG A 32 -1.987 2.011 1.164 1.00 0.00 C ATOM 450 CG ARG A 32 -3.340 1.411 0.817 1.00 0.00 C ATOM 451 CD ARG A 32 -4.203 1.229 2.056 1.00 0.00 C ATOM 452 NE ARG A 32 -4.584 2.508 2.650 1.00 0.00 N ATOM 453 CZ ARG A 32 -4.982 2.642 3.910 1.00 0.00 C ATOM 454 NH1 ARG A 32 -5.051 1.583 4.704 1.00 0.00 N ATOM 455 NH2 ARG A 32 -5.312 3.839 4.379 1.00 0.00 N ATOM 0 H ARG A 32 -1.443 -0.094 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.389 2.466 -0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.577 1.486 2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.125 3.051 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.854 2.057 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.197 0.448 0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.101 0.669 1.793 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.661 0.635 2.792 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.542 3.343 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.798 0.661 4.348 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.357 1.690 5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.260 4.657 3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.618 3.941 5.347 1.00 0.00 H new ATOM 469 N GLY A 33 1.284 1.862 0.894 1.00 0.00 N ATOM 470 CA GLY A 33 2.555 2.421 1.313 1.00 0.00 C ATOM 471 C GLY A 33 3.223 3.229 0.217 1.00 0.00 C ATOM 472 O GLY A 33 3.726 4.325 0.465 1.00 0.00 O ATOM 0 H GLY A 33 1.209 0.849 0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.399 3.056 2.185 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.219 1.614 1.621 1.00 0.00 H new ATOM 476 N ILE A 34 3.228 2.686 -0.995 1.00 0.00 N ATOM 477 CA ILE A 34 3.839 3.364 -2.132 1.00 0.00 C ATOM 478 C ILE A 34 3.364 4.810 -2.230 1.00 0.00 C ATOM 479 O ILE A 34 4.050 5.663 -2.794 1.00 0.00 O ATOM 480 CB ILE A 34 3.524 2.641 -3.455 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.038 2.776 -3.794 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.922 1.175 -3.365 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.757 2.790 -5.280 1.00 0.00 C ATOM 0 H ILE A 34 2.816 1.779 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 34 4.916 3.348 -1.967 1.00 0.00 H new ATOM 0 HB ILE A 34 4.103 3.106 -4.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.493 1.950 -3.337 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.654 3.695 -3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.693 0.677 -4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.991 1.100 -3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.367 0.696 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.684 2.888 -5.447 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.274 3.632 -5.740 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.110 1.860 -5.726 1.00 0.00 H new ATOM 495 N HIS A 35 2.186 5.079 -1.677 1.00 0.00 N ATOM 496 CA HIS A 35 1.620 6.423 -1.700 1.00 0.00 C ATOM 497 C HIS A 35 2.234 7.290 -0.605 1.00 0.00 C ATOM 498 O HIS A 35 2.769 8.366 -0.877 1.00 0.00 O ATOM 499 CB HIS A 35 0.102 6.362 -1.526 1.00 0.00 C ATOM 500 CG HIS A 35 -0.614 5.788 -2.710 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.439 6.257 -3.995 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.510 4.777 -2.799 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.197 5.560 -4.823 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.857 4.655 -4.122 1.00 0.00 N ATOM 0 H HIS A 35 1.605 4.385 -1.208 1.00 0.00 H new ATOM 0 HA HIS A 35 1.851 6.871 -2.666 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.131 5.763 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.274 7.367 -1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.883 4.178 -1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.265 5.705 -5.891 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.517 3.976 -4.502 1.00 0.00 H new