USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 13 CYS SG : rot -160:sc= -1.37 USER MOD Set 1.2: A 16 CYS SG : rot -133:sc= -1.03 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.528 X(o=-4.9,f=-5.2) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.98 K(o=-4.9,f=-6!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 129:sc= -0.0441 (180deg=-0.653) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00882 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.634 X(o=-0.63,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 12.012 -0.989 0.195 1.00 0.00 N ATOM 104 CA PRO A 10 12.005 -0.052 -0.932 1.00 0.00 C ATOM 105 C PRO A 10 10.603 0.176 -1.488 1.00 0.00 C ATOM 106 O PRO A 10 10.309 1.237 -2.040 1.00 0.00 O ATOM 107 CB PRO A 10 12.887 -0.743 -1.975 1.00 0.00 C ATOM 108 CG PRO A 10 12.794 -2.193 -1.647 1.00 0.00 C ATOM 109 CD PRO A 10 12.645 -2.272 -0.153 1.00 0.00 C ATOM 0 HA PRO A 10 12.360 0.937 -0.641 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.535 -0.542 -2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.917 -0.390 -1.920 1.00 0.00 H new ATOM 0 HG2 PRO A 10 11.942 -2.653 -2.149 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.685 -2.726 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.027 -3.119 0.145 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.609 -2.392 0.341 1.00 0.00 H new ATOM 117 N TYR A 11 9.743 -0.824 -1.338 1.00 0.00 N ATOM 118 CA TYR A 11 8.372 -0.733 -1.827 1.00 0.00 C ATOM 119 C TYR A 11 7.397 -0.503 -0.676 1.00 0.00 C ATOM 120 O TYR A 11 7.619 -0.966 0.442 1.00 0.00 O ATOM 121 CB TYR A 11 7.993 -2.007 -2.584 1.00 0.00 C ATOM 122 CG TYR A 11 9.010 -2.418 -3.625 1.00 0.00 C ATOM 123 CD1 TYR A 11 8.955 -1.909 -4.916 1.00 0.00 C ATOM 124 CD2 TYR A 11 10.024 -3.316 -3.317 1.00 0.00 C ATOM 125 CE1 TYR A 11 9.882 -2.282 -5.871 1.00 0.00 C ATOM 126 CE2 TYR A 11 10.956 -3.694 -4.264 1.00 0.00 C ATOM 127 CZ TYR A 11 10.880 -3.174 -5.540 1.00 0.00 C ATOM 128 OH TYR A 11 11.806 -3.549 -6.487 1.00 0.00 O ATOM 0 H TYR A 11 9.970 -1.707 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 11 8.311 0.117 -2.506 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.868 -2.821 -1.869 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.029 -1.858 -3.069 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.175 -1.210 -5.178 1.00 0.00 H new ATOM 0 HD2 TYR A 11 10.085 -3.726 -2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.825 -1.877 -6.871 1.00 0.00 H new ATOM 0 HE2 TYR A 11 11.739 -4.392 -4.007 1.00 0.00 H new ATOM 0 HH TYR A 11 12.441 -4.182 -6.091 1.00 0.00 H new ATOM 138 N GLY A 12 6.316 0.216 -0.959 1.00 0.00 N ATOM 139 CA GLY A 12 5.322 0.495 0.061 1.00 0.00 C ATOM 140 C GLY A 12 3.995 0.931 -0.527 1.00 0.00 C ATOM 141 O GLY A 12 3.941 1.452 -1.641 1.00 0.00 O ATOM 0 H GLY A 12 6.110 0.611 -1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.171 -0.396 0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.696 1.275 0.725 1.00 0.00 H new ATOM 145 N CYS A 13 2.919 0.717 0.223 1.00 0.00 N ATOM 146 CA CYS A 13 1.584 1.089 -0.230 1.00 0.00 C ATOM 147 C CYS A 13 1.176 2.446 0.335 1.00 0.00 C ATOM 148 O CYS A 13 1.171 2.649 1.548 1.00 0.00 O ATOM 149 CB CYS A 13 0.566 0.025 0.186 1.00 0.00 C ATOM 150 SG CYS A 13 -1.119 0.322 -0.440 1.00 0.00 S ATOM 0 H CYS A 13 2.946 0.288 1.148 1.00 0.00 H new ATOM 0 HA CYS A 13 1.604 1.159 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.908 -0.947 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.534 -0.026 1.274 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.972 -0.350 0.275 1.00 0.00 H new ATOM 155 N ASN A 14 0.834 3.373 -0.555 1.00 0.00 N ATOM 156 CA ASN A 14 0.425 4.712 -0.145 1.00 0.00 C ATOM 157 C ASN A 14 -1.057 4.742 0.213 1.00 0.00 C ATOM 158 O ASN A 14 -1.478 5.493 1.092 1.00 0.00 O ATOM 159 CB ASN A 14 0.713 5.719 -1.260 1.00 0.00 C ATOM 160 CG ASN A 14 2.098 6.326 -1.149 1.00 0.00 C ATOM 161 OD1 ASN A 14 3.068 5.633 -0.843 1.00 0.00 O ATOM 162 ND2 ASN A 14 2.195 7.627 -1.397 1.00 0.00 N ATOM 0 H ASN A 14 0.832 3.222 -1.564 1.00 0.00 H new ATOM 0 HA ASN A 14 0.999 4.986 0.740 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.612 5.225 -2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.032 6.514 -1.229 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.101 8.091 -1.337 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.363 8.162 -1.647 1.00 0.00 H new ATOM 169 N GLU A 15 -1.844 3.919 -0.474 1.00 0.00 N ATOM 170 CA GLU A 15 -3.279 3.852 -0.228 1.00 0.00 C ATOM 171 C GLU A 15 -3.573 3.794 1.268 1.00 0.00 C ATOM 172 O GLU A 15 -4.284 4.643 1.806 1.00 0.00 O ATOM 173 CB GLU A 15 -3.882 2.631 -0.925 1.00 0.00 C ATOM 174 CG GLU A 15 -4.033 2.800 -2.428 1.00 0.00 C ATOM 175 CD GLU A 15 -4.810 4.048 -2.799 1.00 0.00 C ATOM 176 OE1 GLU A 15 -6.031 4.086 -2.541 1.00 0.00 O ATOM 177 OE2 GLU A 15 -4.195 4.987 -3.348 1.00 0.00 O ATOM 0 H GLU A 15 -1.511 3.290 -1.205 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.734 4.755 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.253 1.763 -0.727 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.860 2.422 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.045 2.842 -2.886 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.538 1.926 -2.839 1.00 0.00 H new ATOM 184 N CYS A 16 -3.020 2.786 1.935 1.00 0.00 N ATOM 185 CA CYS A 16 -3.222 2.615 3.368 1.00 0.00 C ATOM 186 C CYS A 16 -1.994 3.074 4.149 1.00 0.00 C ATOM 187 O CYS A 16 -2.110 3.792 5.142 1.00 0.00 O ATOM 188 CB CYS A 16 -3.526 1.150 3.690 1.00 0.00 C ATOM 189 SG CYS A 16 -2.120 0.023 3.423 1.00 0.00 S ATOM 0 H CYS A 16 -2.428 2.075 1.505 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.071 3.230 3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.845 1.076 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.364 0.820 3.076 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.523 -1.026 2.770 1.00 0.00 H new ATOM 194 N GLY A 17 -0.818 2.655 3.693 1.00 0.00 N ATOM 195 CA GLY A 17 0.414 3.033 4.360 1.00 0.00 C ATOM 196 C GLY A 17 1.202 1.833 4.846 1.00 0.00 C ATOM 197 O GLY A 17 1.904 1.908 5.854 1.00 0.00 O ATOM 0 H GLY A 17 -0.696 2.060 2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.030 3.615 3.675 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.182 3.678 5.207 1.00 0.00 H new ATOM 201 N LYS A 18 1.086 0.720 4.128 1.00 0.00 N ATOM 202 CA LYS A 18 1.792 -0.502 4.491 1.00 0.00 C ATOM 203 C LYS A 18 3.106 -0.619 3.724 1.00 0.00 C ATOM 204 O LYS A 18 3.400 0.196 2.850 1.00 0.00 O ATOM 205 CB LYS A 18 0.915 -1.725 4.210 1.00 0.00 C ATOM 206 CG LYS A 18 1.434 -3.003 4.846 1.00 0.00 C ATOM 207 CD LYS A 18 0.325 -4.029 5.019 1.00 0.00 C ATOM 208 CE LYS A 18 -0.467 -3.783 6.293 1.00 0.00 C ATOM 209 NZ LYS A 18 -1.763 -4.517 6.291 1.00 0.00 N ATOM 0 H LYS A 18 0.509 0.640 3.291 1.00 0.00 H new ATOM 0 HA LYS A 18 2.016 -0.460 5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.093 -1.531 4.575 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.841 -1.869 3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.227 -3.423 4.227 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.875 -2.775 5.816 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.345 -3.991 4.160 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.755 -5.030 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.125 -4.093 7.154 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.655 -2.715 6.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.273 -4.323 7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.339 -4.203 5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.583 -5.538 6.211 1.00 0.00 H new ATOM 223 N ASP A 19 3.891 -1.638 4.057 1.00 0.00 N ATOM 224 CA ASP A 19 5.172 -1.864 3.398 1.00 0.00 C ATOM 225 C ASP A 19 5.309 -3.318 2.958 1.00 0.00 C ATOM 226 O ASP A 19 4.663 -4.208 3.512 1.00 0.00 O ATOM 227 CB ASP A 19 6.323 -1.490 4.333 1.00 0.00 C ATOM 228 CG ASP A 19 7.674 -1.572 3.650 1.00 0.00 C ATOM 229 OD1 ASP A 19 7.968 -0.694 2.812 1.00 0.00 O ATOM 230 OD2 ASP A 19 8.437 -2.514 3.952 1.00 0.00 O ATOM 0 H ASP A 19 3.662 -2.321 4.780 1.00 0.00 H new ATOM 0 HA ASP A 19 5.213 -1.231 2.512 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.169 -0.478 4.707 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.315 -2.154 5.197 1.00 0.00 H new ATOM 235 N PHE A 20 6.152 -3.551 1.958 1.00 0.00 N ATOM 236 CA PHE A 20 6.372 -4.897 1.442 1.00 0.00 C ATOM 237 C PHE A 20 7.806 -5.062 0.947 1.00 0.00 C ATOM 238 O PHE A 20 8.287 -4.276 0.131 1.00 0.00 O ATOM 239 CB PHE A 20 5.391 -5.198 0.307 1.00 0.00 C ATOM 240 CG PHE A 20 3.958 -4.932 0.667 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.486 -3.633 0.772 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.082 -5.980 0.901 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.167 -3.386 1.104 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.762 -5.738 1.233 1.00 0.00 C ATOM 245 CZ PHE A 20 1.304 -4.439 1.333 1.00 0.00 C ATOM 0 H PHE A 20 6.694 -2.825 1.489 1.00 0.00 H new ATOM 0 HA PHE A 20 6.203 -5.603 2.255 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.657 -4.596 -0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.496 -6.243 0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.156 -2.805 0.593 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.435 -6.998 0.823 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.812 -2.369 1.184 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.090 -6.564 1.414 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.273 -4.247 1.590 1.00 0.00 H new ATOM 255 N SER A 21 8.484 -6.091 1.448 1.00 0.00 N ATOM 256 CA SER A 21 9.864 -6.358 1.061 1.00 0.00 C ATOM 257 C SER A 21 9.981 -6.528 -0.451 1.00 0.00 C ATOM 258 O SER A 21 10.919 -6.028 -1.072 1.00 0.00 O ATOM 259 CB SER A 21 10.381 -7.612 1.768 1.00 0.00 C ATOM 260 OG SER A 21 10.839 -7.308 3.074 1.00 0.00 O ATOM 0 H SER A 21 8.100 -6.753 2.122 1.00 0.00 H new ATOM 0 HA SER A 21 10.471 -5.504 1.361 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.587 -8.357 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.192 -8.052 1.188 1.00 0.00 H new ATOM 0 HG SER A 21 11.163 -8.126 3.506 1.00 0.00 H new ATOM 266 N SER A 22 9.022 -7.237 -1.036 1.00 0.00 N ATOM 267 CA SER A 22 9.018 -7.478 -2.475 1.00 0.00 C ATOM 268 C SER A 22 7.915 -6.675 -3.157 1.00 0.00 C ATOM 269 O SER A 22 6.889 -6.367 -2.550 1.00 0.00 O ATOM 270 CB SER A 22 8.833 -8.969 -2.763 1.00 0.00 C ATOM 271 OG SER A 22 9.957 -9.715 -2.330 1.00 0.00 O ATOM 0 H SER A 22 8.237 -7.655 -0.536 1.00 0.00 H new ATOM 0 HA SER A 22 9.979 -7.155 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.936 -9.331 -2.260 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.682 -9.120 -3.832 1.00 0.00 H new ATOM 0 HG SER A 22 9.814 -10.665 -2.524 1.00 0.00 H new ATOM 277 N LYS A 23 8.133 -6.339 -4.424 1.00 0.00 N ATOM 278 CA LYS A 23 7.158 -5.574 -5.192 1.00 0.00 C ATOM 279 C LYS A 23 5.884 -6.382 -5.414 1.00 0.00 C ATOM 280 O LYS A 23 4.777 -5.851 -5.327 1.00 0.00 O ATOM 281 CB LYS A 23 7.752 -5.158 -6.539 1.00 0.00 C ATOM 282 CG LYS A 23 6.808 -4.327 -7.390 1.00 0.00 C ATOM 283 CD LYS A 23 7.569 -3.405 -8.328 1.00 0.00 C ATOM 284 CE LYS A 23 6.753 -2.169 -8.678 1.00 0.00 C ATOM 285 NZ LYS A 23 6.486 -1.324 -7.481 1.00 0.00 N ATOM 0 H LYS A 23 8.977 -6.585 -4.941 1.00 0.00 H new ATOM 0 HA LYS A 23 6.905 -4.680 -4.622 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.665 -4.589 -6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.035 -6.053 -7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.164 -4.987 -7.971 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.159 -3.736 -6.744 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.507 -3.103 -7.862 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.825 -3.943 -9.240 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.286 -1.582 -9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.807 -2.473 -9.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.755 -0.340 -7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.474 -1.365 -7.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.043 -1.676 -6.676 1.00 0.00 H new ATOM 299 N SER A 24 6.048 -7.670 -5.699 1.00 0.00 N ATOM 300 CA SER A 24 4.911 -8.552 -5.935 1.00 0.00 C ATOM 301 C SER A 24 3.890 -8.437 -4.807 1.00 0.00 C ATOM 302 O SER A 24 2.737 -8.070 -5.033 1.00 0.00 O ATOM 303 CB SER A 24 5.381 -10.002 -6.067 1.00 0.00 C ATOM 304 OG SER A 24 6.299 -10.335 -5.041 1.00 0.00 O ATOM 0 H SER A 24 6.957 -8.126 -5.772 1.00 0.00 H new ATOM 0 HA SER A 24 4.434 -8.246 -6.866 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.522 -10.672 -6.022 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.849 -10.149 -7.040 1.00 0.00 H new ATOM 0 HG SER A 24 6.583 -11.267 -5.146 1.00 0.00 H new ATOM 310 N TYR A 25 4.324 -8.753 -3.592 1.00 0.00 N ATOM 311 CA TYR A 25 3.448 -8.688 -2.428 1.00 0.00 C ATOM 312 C TYR A 25 2.692 -7.364 -2.388 1.00 0.00 C ATOM 313 O TYR A 25 1.561 -7.295 -1.905 1.00 0.00 O ATOM 314 CB TYR A 25 4.260 -8.863 -1.143 1.00 0.00 C ATOM 315 CG TYR A 25 4.943 -10.208 -1.036 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.246 -11.384 -1.285 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.284 -10.303 -0.686 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.865 -12.615 -1.188 1.00 0.00 C ATOM 319 CE2 TYR A 25 6.911 -11.529 -0.588 1.00 0.00 C ATOM 320 CZ TYR A 25 6.198 -12.683 -0.840 1.00 0.00 C ATOM 321 OH TYR A 25 6.819 -13.907 -0.742 1.00 0.00 O ATOM 0 H TYR A 25 5.276 -9.056 -3.388 1.00 0.00 H new ATOM 0 HA TYR A 25 2.722 -9.498 -2.505 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.013 -8.077 -1.090 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.600 -8.731 -0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.203 -11.335 -1.559 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.846 -9.402 -0.487 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.308 -13.520 -1.384 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.955 -11.585 -0.315 1.00 0.00 H new ATOM 0 HH TYR A 25 7.757 -13.779 -0.489 1.00 0.00 H new ATOM 331 N LEU A 26 3.324 -6.313 -2.900 1.00 0.00 N ATOM 332 CA LEU A 26 2.712 -4.989 -2.925 1.00 0.00 C ATOM 333 C LEU A 26 1.680 -4.887 -4.044 1.00 0.00 C ATOM 334 O LEU A 26 0.497 -4.661 -3.792 1.00 0.00 O ATOM 335 CB LEU A 26 3.784 -3.913 -3.104 1.00 0.00 C ATOM 336 CG LEU A 26 3.275 -2.490 -3.332 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.514 -1.993 -2.112 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.431 -1.556 -3.658 1.00 0.00 C ATOM 0 H LEU A 26 4.260 -6.352 -3.303 1.00 0.00 H new ATOM 0 HA LEU A 26 2.205 -4.832 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.421 -3.912 -2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.413 -4.192 -3.949 1.00 0.00 H new ATOM 0 HG LEU A 26 2.592 -2.501 -4.181 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.159 -0.978 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.663 -2.647 -1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.174 -1.997 -1.245 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.050 -0.547 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.139 -1.550 -2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.934 -1.901 -4.562 1.00 0.00 H new ATOM 350 N ILE A 27 2.137 -5.058 -5.280 1.00 0.00 N ATOM 351 CA ILE A 27 1.254 -4.988 -6.437 1.00 0.00 C ATOM 352 C ILE A 27 -0.026 -5.783 -6.200 1.00 0.00 C ATOM 353 O ILE A 27 -1.107 -5.384 -6.634 1.00 0.00 O ATOM 354 CB ILE A 27 1.946 -5.519 -7.707 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.141 -4.635 -8.069 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.958 -5.582 -8.862 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.965 -5.174 -9.217 1.00 0.00 C ATOM 0 H ILE A 27 3.114 -5.246 -5.506 1.00 0.00 H new ATOM 0 HA ILE A 27 1.006 -3.937 -6.581 1.00 0.00 H new ATOM 0 HB ILE A 27 2.309 -6.528 -7.511 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.781 -3.639 -8.327 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.781 -4.526 -7.193 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.462 -5.959 -9.752 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.135 -6.248 -8.601 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.568 -4.584 -9.062 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.795 -4.497 -9.419 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.355 -6.158 -8.955 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.340 -5.257 -10.106 1.00 0.00 H new ATOM 369 N VAL A 28 0.103 -6.909 -5.506 1.00 0.00 N ATOM 370 CA VAL A 28 -1.044 -7.759 -5.208 1.00 0.00 C ATOM 371 C VAL A 28 -1.939 -7.123 -4.150 1.00 0.00 C ATOM 372 O VAL A 28 -3.165 -7.215 -4.223 1.00 0.00 O ATOM 373 CB VAL A 28 -0.599 -9.151 -4.720 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.806 -9.996 -4.344 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.238 -9.846 -5.783 1.00 0.00 C ATOM 0 H VAL A 28 0.990 -7.254 -5.139 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.606 -7.870 -6.135 1.00 0.00 H new ATOM 0 HB VAL A 28 0.018 -9.025 -3.830 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.472 -10.976 -4.002 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.361 -9.503 -3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.451 -10.116 -5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.544 -10.828 -5.421 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.352 -9.962 -6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.123 -9.247 -5.998 1.00 0.00 H new ATOM 385 N HIS A 29 -1.318 -6.478 -3.168 1.00 0.00 N ATOM 386 CA HIS A 29 -2.059 -5.825 -2.094 1.00 0.00 C ATOM 387 C HIS A 29 -2.771 -4.577 -2.607 1.00 0.00 C ATOM 388 O HIS A 29 -3.981 -4.430 -2.440 1.00 0.00 O ATOM 389 CB HIS A 29 -1.117 -5.455 -0.948 1.00 0.00 C ATOM 390 CG HIS A 29 -1.755 -4.590 0.095 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.377 -5.098 1.216 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.862 -3.244 0.185 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.842 -4.102 1.949 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.542 -2.966 1.345 1.00 0.00 N ATOM 0 H HIS A 29 -0.304 -6.393 -3.093 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.809 -6.524 -1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.753 -6.369 -0.478 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.248 -4.938 -1.355 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.464 -6.088 1.444 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.483 -2.523 -0.524 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.376 -4.200 2.883 1.00 0.00 H new ATOM 402 N GLN A 30 -2.011 -3.682 -3.230 1.00 0.00 N ATOM 403 CA GLN A 30 -2.570 -2.446 -3.765 1.00 0.00 C ATOM 404 C GLN A 30 -3.923 -2.700 -4.423 1.00 0.00 C ATOM 405 O GLN A 30 -4.747 -1.794 -4.539 1.00 0.00 O ATOM 406 CB GLN A 30 -1.607 -1.822 -4.777 1.00 0.00 C ATOM 407 CG GLN A 30 -0.448 -1.078 -4.134 1.00 0.00 C ATOM 408 CD GLN A 30 0.493 -0.469 -5.155 1.00 0.00 C ATOM 409 OE1 GLN A 30 0.263 -0.563 -6.361 1.00 0.00 O ATOM 410 NE2 GLN A 30 1.559 0.161 -4.677 1.00 0.00 N ATOM 0 H GLN A 30 -1.007 -3.790 -3.377 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.714 -1.753 -2.936 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.211 -2.607 -5.421 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.160 -1.134 -5.416 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.839 -0.290 -3.491 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.109 -1.763 -3.495 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.711 0.215 -3.670 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.227 0.591 -5.317 1.00 0.00 H new ATOM 419 N ARG A 31 -4.143 -3.939 -4.851 1.00 0.00 N ATOM 420 CA ARG A 31 -5.395 -4.312 -5.499 1.00 0.00 C ATOM 421 C ARG A 31 -6.580 -4.077 -4.566 1.00 0.00 C ATOM 422 O ARG A 31 -7.614 -3.553 -4.981 1.00 0.00 O ATOM 423 CB ARG A 31 -5.354 -5.779 -5.929 1.00 0.00 C ATOM 424 CG ARG A 31 -4.212 -6.103 -6.879 1.00 0.00 C ATOM 425 CD ARG A 31 -4.368 -7.490 -7.483 1.00 0.00 C ATOM 426 NE ARG A 31 -3.126 -7.966 -8.086 1.00 0.00 N ATOM 427 CZ ARG A 31 -2.853 -9.250 -8.291 1.00 0.00 C ATOM 428 NH1 ARG A 31 -3.731 -10.181 -7.943 1.00 0.00 N ATOM 429 NH2 ARG A 31 -1.701 -9.605 -8.845 1.00 0.00 N ATOM 0 H ARG A 31 -3.471 -4.701 -4.761 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.519 -3.685 -6.382 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.267 -6.407 -5.042 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.299 -6.035 -6.409 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.177 -5.360 -7.675 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.264 -6.042 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.687 -8.189 -6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.154 -7.470 -8.238 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.430 -7.275 -8.365 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.618 -9.912 -7.517 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.519 -11.166 -8.101 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.023 -8.892 -9.114 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.493 -10.591 -9.002 1.00 0.00 H new ATOM 443 N ILE A 32 -6.422 -4.469 -3.307 1.00 0.00 N ATOM 444 CA ILE A 32 -7.478 -4.300 -2.316 1.00 0.00 C ATOM 445 C ILE A 32 -7.914 -2.842 -2.220 1.00 0.00 C ATOM 446 O ILE A 32 -8.936 -2.528 -1.610 1.00 0.00 O ATOM 447 CB ILE A 32 -7.027 -4.782 -0.925 1.00 0.00 C ATOM 448 CG1 ILE A 32 -6.013 -3.805 -0.327 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.435 -6.181 -1.015 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.105 -3.684 1.178 1.00 0.00 C ATOM 0 H ILE A 32 -5.573 -4.906 -2.948 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.321 -4.907 -2.646 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.897 -4.819 -0.270 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -5.007 -4.128 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.162 -2.821 -0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.121 -6.508 -0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.186 -6.869 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.574 -6.169 -1.683 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.357 -2.975 1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.099 -3.332 1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.926 -4.658 1.633 1.00 0.00 H new ATOM 462 N HIS A 33 -7.133 -1.955 -2.829 1.00 0.00 N ATOM 463 CA HIS A 33 -7.440 -0.529 -2.815 1.00 0.00 C ATOM 464 C HIS A 33 -7.867 -0.051 -4.199 1.00 0.00 C ATOM 465 O HIS A 33 -7.808 1.141 -4.502 1.00 0.00 O ATOM 466 CB HIS A 33 -6.227 0.270 -2.338 1.00 0.00 C ATOM 467 CG HIS A 33 -5.794 -0.072 -0.945 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.609 0.085 0.156 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.624 -0.568 -0.479 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.958 -0.298 1.240 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.752 -0.699 0.882 1.00 0.00 N ATOM 0 H HIS A 33 -6.283 -2.199 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.267 -0.367 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.396 0.095 -3.021 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.461 1.333 -2.386 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.753 -0.815 -1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.346 -0.285 2.248 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.032 -1.049 1.514 1.00 0.00 H new