USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 -159:sc= -0.101 USER MOD Set 1.2: A 16 CYS SG : rot -96:sc= 0.272 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.08 X(o=-3,f=-3.5) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.1 X(o=-3,f=-3.1) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.068 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= -0.242 (180deg=-1.19!) USER MOD Single : A 21 ASN : amide:sc= -0.195 K(o=-0.2,f=-1.9) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 32 THR OG1 : rot -29:sc= 0.178 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 0.933 10.820 4.790 1.00 0.00 N ATOM 96 CA PRO A 10 1.099 10.405 3.394 1.00 0.00 C ATOM 97 C PRO A 10 1.539 8.951 3.270 1.00 0.00 C ATOM 98 O PRO A 10 1.586 8.398 2.171 1.00 0.00 O ATOM 99 CB PRO A 10 2.193 11.341 2.873 1.00 0.00 C ATOM 100 CG PRO A 10 2.964 11.734 4.086 1.00 0.00 C ATOM 101 CD PRO A 10 1.970 11.776 5.213 1.00 0.00 C ATOM 0 HA PRO A 10 0.164 10.468 2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.830 10.839 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.765 12.212 2.376 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.758 11.017 4.293 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.439 12.705 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.424 11.484 6.160 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.561 12.777 5.351 1.00 0.00 H new ATOM 109 N TYR A 11 1.859 8.336 4.403 1.00 0.00 N ATOM 110 CA TYR A 11 2.297 6.945 4.421 1.00 0.00 C ATOM 111 C TYR A 11 1.279 6.062 5.136 1.00 0.00 C ATOM 112 O TYR A 11 1.253 5.998 6.365 1.00 0.00 O ATOM 113 CB TYR A 11 3.660 6.827 5.103 1.00 0.00 C ATOM 114 CG TYR A 11 4.721 7.717 4.496 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.247 7.445 3.239 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.198 8.828 5.179 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.216 8.255 2.680 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.166 9.645 4.627 1.00 0.00 C ATOM 119 CZ TYR A 11 6.673 9.354 3.378 1.00 0.00 C ATOM 120 OH TYR A 11 7.638 10.163 2.825 1.00 0.00 O ATOM 0 H TYR A 11 1.823 8.779 5.321 1.00 0.00 H new ATOM 0 HA TYR A 11 2.384 6.605 3.389 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.551 7.074 6.159 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.994 5.791 5.051 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.892 6.586 2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.806 9.057 6.159 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.614 8.029 1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.524 10.507 5.171 1.00 0.00 H new ATOM 0 HH TYR A 11 7.848 10.893 3.445 1.00 0.00 H new ATOM 130 N GLU A 12 0.442 5.384 4.357 1.00 0.00 N ATOM 131 CA GLU A 12 -0.578 4.505 4.916 1.00 0.00 C ATOM 132 C GLU A 12 -0.461 3.098 4.337 1.00 0.00 C ATOM 133 O GLU A 12 -0.360 2.920 3.122 1.00 0.00 O ATOM 134 CB GLU A 12 -1.974 5.067 4.640 1.00 0.00 C ATOM 135 CG GLU A 12 -3.095 4.234 5.239 1.00 0.00 C ATOM 136 CD GLU A 12 -4.469 4.799 4.935 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.609 6.040 4.917 1.00 0.00 O ATOM 138 OE2 GLU A 12 -5.403 4.000 4.715 1.00 0.00 O ATOM 0 H GLU A 12 0.450 5.427 3.338 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.423 4.450 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.034 6.080 5.037 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.121 5.138 3.562 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.032 3.216 4.854 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.961 4.175 6.319 1.00 0.00 H new ATOM 145 N CYS A 13 -0.474 2.100 5.214 1.00 0.00 N ATOM 146 CA CYS A 13 -0.368 0.708 4.793 1.00 0.00 C ATOM 147 C CYS A 13 -1.620 0.272 4.039 1.00 0.00 C ATOM 148 O CYS A 13 -2.684 0.874 4.180 1.00 0.00 O ATOM 149 CB CYS A 13 -0.147 -0.198 6.005 1.00 0.00 C ATOM 150 SG CYS A 13 0.215 -1.932 5.580 1.00 0.00 S ATOM 0 H CYS A 13 -0.557 2.230 6.222 1.00 0.00 H new ATOM 0 HA CYS A 13 0.487 0.621 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.677 0.200 6.597 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.036 -0.167 6.635 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.047 -2.693 6.601 1.00 0.00 H new ATOM 155 N SER A 14 -1.486 -0.780 3.238 1.00 0.00 N ATOM 156 CA SER A 14 -2.605 -1.296 2.458 1.00 0.00 C ATOM 157 C SER A 14 -3.082 -2.635 3.013 1.00 0.00 C ATOM 158 O SER A 14 -4.236 -3.019 2.828 1.00 0.00 O ATOM 159 CB SER A 14 -2.202 -1.454 0.991 1.00 0.00 C ATOM 160 OG SER A 14 -3.225 -2.093 0.247 1.00 0.00 O ATOM 0 H SER A 14 -0.613 -1.292 3.112 1.00 0.00 H new ATOM 0 HA SER A 14 -3.424 -0.581 2.527 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.993 -0.475 0.561 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.282 -2.035 0.924 1.00 0.00 H new ATOM 0 HG SER A 14 -2.944 -2.181 -0.688 1.00 0.00 H new ATOM 166 N GLU A 15 -2.184 -3.340 3.694 1.00 0.00 N ATOM 167 CA GLU A 15 -2.512 -4.637 4.275 1.00 0.00 C ATOM 168 C GLU A 15 -3.460 -4.477 5.460 1.00 0.00 C ATOM 169 O GLU A 15 -4.580 -4.990 5.448 1.00 0.00 O ATOM 170 CB GLU A 15 -1.239 -5.359 4.720 1.00 0.00 C ATOM 171 CG GLU A 15 -0.396 -5.873 3.565 1.00 0.00 C ATOM 172 CD GLU A 15 0.579 -4.833 3.046 1.00 0.00 C ATOM 173 OE1 GLU A 15 0.146 -3.939 2.290 1.00 0.00 O ATOM 174 OE2 GLU A 15 1.775 -4.915 3.397 1.00 0.00 O ATOM 0 H GLU A 15 -1.224 -3.035 3.857 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.010 -5.233 3.511 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.638 -4.679 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.512 -6.197 5.361 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.157 -6.755 3.888 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.052 -6.188 2.753 1.00 0.00 H new ATOM 181 N CYS A 16 -3.003 -3.763 6.483 1.00 0.00 N ATOM 182 CA CYS A 16 -3.808 -3.535 7.678 1.00 0.00 C ATOM 183 C CYS A 16 -4.491 -2.172 7.622 1.00 0.00 C ATOM 184 O CYS A 16 -5.656 -2.034 7.993 1.00 0.00 O ATOM 185 CB CYS A 16 -2.936 -3.630 8.931 1.00 0.00 C ATOM 186 SG CYS A 16 -1.525 -2.478 8.944 1.00 0.00 S ATOM 0 H CYS A 16 -2.079 -3.332 6.509 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.578 -4.306 7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.556 -3.439 9.807 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.560 -4.649 9.023 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.460 -3.092 8.522 1.00 0.00 H new ATOM 191 N GLY A 17 -3.756 -1.167 7.155 1.00 0.00 N ATOM 192 CA GLY A 17 -4.308 0.172 7.058 1.00 0.00 C ATOM 193 C GLY A 17 -3.633 1.146 8.004 1.00 0.00 C ATOM 194 O GLY A 17 -4.168 2.218 8.290 1.00 0.00 O ATOM 0 H GLY A 17 -2.789 -1.256 6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.203 0.532 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.375 0.139 7.276 1.00 0.00 H new ATOM 198 N LYS A 18 -2.455 0.774 8.493 1.00 0.00 N ATOM 199 CA LYS A 18 -1.705 1.621 9.412 1.00 0.00 C ATOM 200 C LYS A 18 -1.302 2.930 8.740 1.00 0.00 C ATOM 201 O LYS A 18 -1.478 3.099 7.534 1.00 0.00 O ATOM 202 CB LYS A 18 -0.459 0.888 9.913 1.00 0.00 C ATOM 203 CG LYS A 18 -0.692 0.091 11.185 1.00 0.00 C ATOM 204 CD LYS A 18 -0.419 0.926 12.424 1.00 0.00 C ATOM 205 CE LYS A 18 -1.669 1.655 12.892 1.00 0.00 C ATOM 206 NZ LYS A 18 -2.807 0.720 13.113 1.00 0.00 N ATOM 0 H LYS A 18 -1.999 -0.110 8.268 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.349 1.852 10.261 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.105 0.215 9.132 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.333 1.615 10.090 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.721 -0.268 11.207 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.047 -0.788 11.188 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.051 0.283 13.223 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.367 1.650 12.210 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.453 2.189 13.817 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.952 2.403 12.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.451 1.119 13.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.321 0.582 12.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.444 -0.195 13.449 1.00 0.00 H new ATOM 220 N ALA A 19 -0.760 3.853 9.529 1.00 0.00 N ATOM 221 CA ALA A 19 -0.330 5.144 9.009 1.00 0.00 C ATOM 222 C ALA A 19 0.882 5.668 9.774 1.00 0.00 C ATOM 223 O ALA A 19 0.880 5.713 11.004 1.00 0.00 O ATOM 224 CB ALA A 19 -1.472 6.148 9.076 1.00 0.00 C ATOM 0 H ALA A 19 -0.609 3.730 10.530 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.040 5.009 7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.136 7.108 8.684 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.310 5.786 8.480 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.789 6.270 10.112 1.00 0.00 H new ATOM 230 N PHE A 20 1.916 6.061 9.037 1.00 0.00 N ATOM 231 CA PHE A 20 3.135 6.579 9.646 1.00 0.00 C ATOM 232 C PHE A 20 3.475 7.960 9.093 1.00 0.00 C ATOM 233 O PHE A 20 2.974 8.360 8.043 1.00 0.00 O ATOM 234 CB PHE A 20 4.300 5.619 9.403 1.00 0.00 C ATOM 235 CG PHE A 20 4.007 4.204 9.813 1.00 0.00 C ATOM 236 CD1 PHE A 20 3.207 3.392 9.025 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.531 3.686 10.986 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.936 2.089 9.399 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.263 2.384 11.365 1.00 0.00 C ATOM 240 CZ PHE A 20 3.463 1.585 10.572 1.00 0.00 C ATOM 0 H PHE A 20 1.934 6.030 8.018 1.00 0.00 H new ATOM 0 HA PHE A 20 2.965 6.668 10.719 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.559 5.636 8.344 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.173 5.974 9.951 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.790 3.782 8.108 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.156 4.306 11.611 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.313 1.466 8.775 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.679 1.992 12.281 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.250 0.569 10.868 1.00 0.00 H new ATOM 250 N ASN A 21 4.329 8.684 9.809 1.00 0.00 N ATOM 251 CA ASN A 21 4.735 10.021 9.391 1.00 0.00 C ATOM 252 C ASN A 21 5.889 9.952 8.395 1.00 0.00 C ATOM 253 O ASN A 21 5.885 10.643 7.376 1.00 0.00 O ATOM 254 CB ASN A 21 5.145 10.855 10.606 1.00 0.00 C ATOM 255 CG ASN A 21 4.043 10.946 11.644 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.613 9.935 12.198 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.580 12.162 11.910 1.00 0.00 N ATOM 0 H ASN A 21 4.753 8.368 10.681 1.00 0.00 H new ATOM 0 HA ASN A 21 3.884 10.496 8.903 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.033 10.417 11.061 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.416 11.859 10.279 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.838 12.286 12.598 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.967 12.972 11.426 1.00 0.00 H new ATOM 264 N ARG A 22 6.875 9.113 8.697 1.00 0.00 N ATOM 265 CA ARG A 22 8.035 8.954 7.828 1.00 0.00 C ATOM 266 C ARG A 22 7.890 7.717 6.948 1.00 0.00 C ATOM 267 O ARG A 22 7.261 6.733 7.339 1.00 0.00 O ATOM 268 CB ARG A 22 9.313 8.852 8.663 1.00 0.00 C ATOM 269 CG ARG A 22 9.540 10.044 9.578 1.00 0.00 C ATOM 270 CD ARG A 22 10.469 9.693 10.730 1.00 0.00 C ATOM 271 NE ARG A 22 11.860 9.588 10.299 1.00 0.00 N ATOM 272 CZ ARG A 22 12.825 9.065 11.048 1.00 0.00 C ATOM 273 NH1 ARG A 22 12.550 8.603 12.260 1.00 0.00 N ATOM 274 NH2 ARG A 22 14.067 9.004 10.585 1.00 0.00 N ATOM 0 H ARG A 22 6.894 8.533 9.536 1.00 0.00 H new ATOM 0 HA ARG A 22 8.098 9.831 7.184 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.271 7.945 9.266 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.167 8.751 7.993 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.965 10.868 9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.584 10.389 9.972 1.00 0.00 H new ATOM 0 HD2 ARG A 22 10.387 10.453 11.507 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.155 8.748 11.174 1.00 0.00 H new ATOM 0 HE ARG A 22 12.105 9.935 9.372 1.00 0.00 H new ATOM 0 HH11 ARG A 22 11.596 8.649 12.619 1.00 0.00 H new ATOM 0 HH12 ARG A 22 13.292 8.202 12.833 1.00 0.00 H new ATOM 0 HH21 ARG A 22 14.282 9.359 9.653 1.00 0.00 H new ATOM 0 HH22 ARG A 22 14.807 8.602 11.161 1.00 0.00 H new ATOM 288 N LYS A 23 8.475 7.773 5.756 1.00 0.00 N ATOM 289 CA LYS A 23 8.412 6.658 4.819 1.00 0.00 C ATOM 290 C LYS A 23 9.095 5.422 5.397 1.00 0.00 C ATOM 291 O LYS A 23 8.544 4.322 5.358 1.00 0.00 O ATOM 292 CB LYS A 23 9.069 7.043 3.491 1.00 0.00 C ATOM 293 CG LYS A 23 8.798 6.055 2.370 1.00 0.00 C ATOM 294 CD LYS A 23 9.168 6.635 1.015 1.00 0.00 C ATOM 295 CE LYS A 23 9.492 5.541 0.009 1.00 0.00 C ATOM 296 NZ LYS A 23 10.025 6.098 -1.264 1.00 0.00 N ATOM 0 H LYS A 23 8.999 8.580 5.416 1.00 0.00 H new ATOM 0 HA LYS A 23 7.362 6.423 4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.712 8.028 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.146 7.126 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.367 5.141 2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.743 5.780 2.373 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.344 7.242 0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.027 7.297 1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.223 4.856 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.593 4.960 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.233 5.321 -1.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.318 6.732 -1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.897 6.632 -1.071 1.00 0.00 H new ATOM 310 N ASP A 24 10.296 5.612 5.932 1.00 0.00 N ATOM 311 CA ASP A 24 11.052 4.513 6.521 1.00 0.00 C ATOM 312 C ASP A 24 10.209 3.759 7.544 1.00 0.00 C ATOM 313 O ASP A 24 10.180 2.529 7.552 1.00 0.00 O ATOM 314 CB ASP A 24 12.328 5.040 7.181 1.00 0.00 C ATOM 315 CG ASP A 24 12.051 5.744 8.495 1.00 0.00 C ATOM 316 OD1 ASP A 24 11.835 5.047 9.508 1.00 0.00 O ATOM 317 OD2 ASP A 24 12.051 6.993 8.509 1.00 0.00 O ATOM 0 H ASP A 24 10.767 6.516 5.970 1.00 0.00 H new ATOM 0 HA ASP A 24 11.323 3.823 5.722 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.014 4.210 7.354 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.827 5.730 6.501 1.00 0.00 H new ATOM 322 N GLN A 25 9.526 4.506 8.406 1.00 0.00 N ATOM 323 CA GLN A 25 8.684 3.907 9.434 1.00 0.00 C ATOM 324 C GLN A 25 7.697 2.918 8.822 1.00 0.00 C ATOM 325 O GLN A 25 7.531 1.803 9.319 1.00 0.00 O ATOM 326 CB GLN A 25 7.926 4.993 10.199 1.00 0.00 C ATOM 327 CG GLN A 25 8.685 5.533 11.401 1.00 0.00 C ATOM 328 CD GLN A 25 7.764 6.003 12.510 1.00 0.00 C ATOM 329 OE1 GLN A 25 7.592 5.321 13.521 1.00 0.00 O ATOM 330 NE2 GLN A 25 7.166 7.174 12.326 1.00 0.00 N ATOM 0 H GLN A 25 9.539 5.526 8.413 1.00 0.00 H new ATOM 0 HA GLN A 25 9.329 3.367 10.127 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.704 5.816 9.520 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.970 4.590 10.534 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.346 4.757 11.787 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.318 6.362 11.084 1.00 0.00 H new ATOM 0 HE21 GLN A 25 7.338 7.706 11.473 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.535 7.542 13.038 1.00 0.00 H new ATOM 339 N LEU A 26 7.045 3.332 7.742 1.00 0.00 N ATOM 340 CA LEU A 26 6.074 2.482 7.062 1.00 0.00 C ATOM 341 C LEU A 26 6.755 1.270 6.436 1.00 0.00 C ATOM 342 O LEU A 26 6.310 0.135 6.613 1.00 0.00 O ATOM 343 CB LEU A 26 5.336 3.279 5.985 1.00 0.00 C ATOM 344 CG LEU A 26 4.473 2.464 5.020 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.231 1.942 5.724 1.00 0.00 C ATOM 346 CD2 LEU A 26 4.090 3.303 3.809 1.00 0.00 C ATOM 0 H LEU A 26 7.171 4.251 7.318 1.00 0.00 H new ATOM 0 HA LEU A 26 5.355 2.130 7.802 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.700 4.014 6.477 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.072 3.833 5.403 1.00 0.00 H new ATOM 0 HG LEU A 26 5.055 1.609 4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.630 1.365 5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.526 1.305 6.558 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.645 2.781 6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.476 2.707 3.133 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.527 4.177 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.992 3.626 3.290 1.00 0.00 H new ATOM 358 N ILE A 27 7.838 1.517 5.706 1.00 0.00 N ATOM 359 CA ILE A 27 8.582 0.445 5.057 1.00 0.00 C ATOM 360 C ILE A 27 8.926 -0.663 6.047 1.00 0.00 C ATOM 361 O ILE A 27 8.588 -1.827 5.834 1.00 0.00 O ATOM 362 CB ILE A 27 9.882 0.969 4.419 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.563 1.973 3.309 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.707 -0.187 3.873 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.781 2.698 2.781 1.00 0.00 C ATOM 0 H ILE A 27 8.219 2.450 5.549 1.00 0.00 H new ATOM 0 HA ILE A 27 7.939 0.043 4.274 1.00 0.00 H new ATOM 0 HB ILE A 27 10.466 1.477 5.186 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.077 1.450 2.486 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.850 2.705 3.687 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.623 0.199 3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.960 -0.869 4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.130 -0.720 3.117 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.479 3.393 1.997 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.256 3.250 3.592 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.486 1.974 2.372 1.00 0.00 H new ATOM 377 N SER A 28 9.599 -0.292 7.132 1.00 0.00 N ATOM 378 CA SER A 28 9.990 -1.255 8.155 1.00 0.00 C ATOM 379 C SER A 28 8.769 -1.970 8.723 1.00 0.00 C ATOM 380 O SER A 28 8.854 -3.120 9.157 1.00 0.00 O ATOM 381 CB SER A 28 10.753 -0.553 9.280 1.00 0.00 C ATOM 382 OG SER A 28 11.642 -1.447 9.928 1.00 0.00 O ATOM 0 H SER A 28 9.885 0.668 7.325 1.00 0.00 H new ATOM 0 HA SER A 28 10.640 -1.997 7.691 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.312 0.290 8.874 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.047 -0.148 10.005 1.00 0.00 H new ATOM 0 HG SER A 28 12.119 -0.974 10.642 1.00 0.00 H new ATOM 388 N HIS A 29 7.631 -1.282 8.718 1.00 0.00 N ATOM 389 CA HIS A 29 6.391 -1.851 9.232 1.00 0.00 C ATOM 390 C HIS A 29 5.825 -2.885 8.264 1.00 0.00 C ATOM 391 O HIS A 29 5.413 -3.971 8.672 1.00 0.00 O ATOM 392 CB HIS A 29 5.362 -0.747 9.477 1.00 0.00 C ATOM 393 CG HIS A 29 3.943 -1.219 9.380 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.277 -1.821 10.426 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.063 -1.172 8.352 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.049 -2.126 10.046 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.894 -1.742 8.792 1.00 0.00 N ATOM 0 H HIS A 29 7.543 -0.330 8.364 1.00 0.00 H new ATOM 0 HA HIS A 29 6.612 -2.347 10.177 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.528 -0.320 10.466 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.520 0.053 8.754 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.246 -0.763 7.370 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.300 -2.607 10.657 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.043 -1.851 8.240 1.00 0.00 H new ATOM 405 N GLN A 30 5.808 -2.540 6.980 1.00 0.00 N ATOM 406 CA GLN A 30 5.291 -3.438 5.955 1.00 0.00 C ATOM 407 C GLN A 30 5.891 -4.833 6.100 1.00 0.00 C ATOM 408 O GLN A 30 5.285 -5.825 5.695 1.00 0.00 O ATOM 409 CB GLN A 30 5.592 -2.883 4.562 1.00 0.00 C ATOM 410 CG GLN A 30 4.638 -1.783 4.125 1.00 0.00 C ATOM 411 CD GLN A 30 4.963 -1.242 2.747 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.029 -1.514 2.195 1.00 0.00 O ATOM 413 NE2 GLN A 30 4.041 -0.470 2.182 1.00 0.00 N ATOM 0 H GLN A 30 6.146 -1.645 6.626 1.00 0.00 H new ATOM 0 HA GLN A 30 4.211 -3.512 6.084 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.611 -2.496 4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.550 -3.697 3.839 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.619 -2.169 4.128 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.673 -0.968 4.848 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.171 -0.270 2.675 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.203 -0.077 1.255 1.00 0.00 H new ATOM 422 N ARG A 31 7.085 -4.900 6.680 1.00 0.00 N ATOM 423 CA ARG A 31 7.767 -6.174 6.877 1.00 0.00 C ATOM 424 C ARG A 31 6.874 -7.159 7.625 1.00 0.00 C ATOM 425 O ARG A 31 6.923 -8.366 7.383 1.00 0.00 O ATOM 426 CB ARG A 31 9.071 -5.963 7.649 1.00 0.00 C ATOM 427 CG ARG A 31 10.079 -5.093 6.917 1.00 0.00 C ATOM 428 CD ARG A 31 11.431 -5.100 7.612 1.00 0.00 C ATOM 429 NE ARG A 31 12.250 -6.239 7.205 1.00 0.00 N ATOM 430 CZ ARG A 31 13.575 -6.261 7.296 1.00 0.00 C ATOM 431 NH1 ARG A 31 14.227 -5.212 7.779 1.00 0.00 N ATOM 432 NH2 ARG A 31 14.250 -7.334 6.904 1.00 0.00 N ATOM 0 H ARG A 31 7.600 -4.088 7.021 1.00 0.00 H new ATOM 0 HA ARG A 31 7.996 -6.591 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.843 -5.508 8.613 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.523 -6.934 7.854 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.193 -5.450 5.893 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.704 -4.071 6.858 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.960 -4.174 7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.283 -5.127 8.692 1.00 0.00 H new ATOM 0 HE ARG A 31 11.779 -7.062 6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.711 -4.386 8.082 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.244 -5.231 7.848 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.751 -8.143 6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.267 -7.350 6.974 1.00 0.00 H new ATOM 446 N THR A 32 6.058 -6.637 8.535 1.00 0.00 N ATOM 447 CA THR A 32 5.155 -7.470 9.320 1.00 0.00 C ATOM 448 C THR A 32 4.173 -8.214 8.421 1.00 0.00 C ATOM 449 O THR A 32 3.502 -9.149 8.859 1.00 0.00 O ATOM 450 CB THR A 32 4.364 -6.633 10.343 1.00 0.00 C ATOM 451 OG1 THR A 32 3.498 -7.481 11.105 1.00 0.00 O ATOM 452 CG2 THR A 32 3.544 -5.558 9.644 1.00 0.00 C ATOM 0 H THR A 32 6.004 -5.641 8.747 1.00 0.00 H new ATOM 0 HA THR A 32 5.774 -8.191 9.854 1.00 0.00 H new ATOM 0 HB THR A 32 5.076 -6.148 11.011 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.233 -8.251 10.561 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.994 -4.980 10.386 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.209 -4.897 9.089 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.841 -6.027 8.956 1.00 0.00 H new ATOM 460 N HIS A 33 4.094 -7.793 7.163 1.00 0.00 N ATOM 461 CA HIS A 33 3.194 -8.421 6.202 1.00 0.00 C ATOM 462 C HIS A 33 3.979 -9.194 5.147 1.00 0.00 C ATOM 463 O HIS A 33 3.524 -9.355 4.015 1.00 0.00 O ATOM 464 CB HIS A 33 2.315 -7.366 5.529 1.00 0.00 C ATOM 465 CG HIS A 33 1.633 -6.449 6.497 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.816 -6.899 7.512 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.653 -5.099 6.602 1.00 0.00 C ATOM 468 CE1 HIS A 33 0.360 -5.866 8.198 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.854 -4.762 7.667 1.00 0.00 N ATOM 0 H HIS A 33 4.642 -7.020 6.785 1.00 0.00 H new ATOM 0 HA HIS A 33 2.558 -9.122 6.742 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.928 -6.773 4.850 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.561 -7.867 4.922 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.598 -7.877 7.704 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.196 -4.415 5.967 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.304 -5.916 9.048 1.00 0.00 H new