USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 193 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 40:sc= 0.0769 USER MOD Set 1.2: A 18 CYS SG : rot -21:sc= -0.326 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.734 K(o=-0.98,f=-3.5) USER MOD Set 2.1: A 11 ASN : amide:sc= -1.33 X(o=-2.2,f=-1.7) USER MOD Set 2.2: A 21 SER OG : rot -140:sc= -0.827 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0781 (180deg=-0.446) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.22 K(o=-0.22,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 17:sc= 0.331! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.33 K(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N ASN A 11 -1.731 20.105 -0.522 1.00 0.00 N ATOM 100 CA ASN A 11 -0.299 20.074 -0.243 1.00 0.00 C ATOM 101 C ASN A 11 0.506 20.023 -1.537 1.00 0.00 C ATOM 102 O ASN A 11 0.091 19.430 -2.533 1.00 0.00 O ATOM 103 CB ASN A 11 0.044 18.866 0.632 1.00 0.00 C ATOM 104 CG ASN A 11 -0.754 18.841 1.921 1.00 0.00 C ATOM 105 OD1 ASN A 11 -0.225 19.117 2.998 1.00 0.00 O ATOM 106 ND2 ASN A 11 -2.035 18.507 1.817 1.00 0.00 N ATOM 0 HA ASN A 11 -0.038 20.988 0.291 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.146 17.950 0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.108 18.881 0.867 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.622 18.472 2.650 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.432 18.286 0.904 1.00 0.00 H new ATOM 113 N PRO A 12 1.686 20.660 -1.525 1.00 0.00 N ATOM 114 CA PRO A 12 2.576 20.702 -2.689 1.00 0.00 C ATOM 115 C PRO A 12 3.201 19.344 -2.990 1.00 0.00 C ATOM 116 O PRO A 12 3.672 19.099 -4.101 1.00 0.00 O ATOM 117 CB PRO A 12 3.654 21.707 -2.277 1.00 0.00 C ATOM 118 CG PRO A 12 3.663 21.663 -0.788 1.00 0.00 C ATOM 119 CD PRO A 12 2.244 21.388 -0.373 1.00 0.00 C ATOM 0 HA PRO A 12 2.043 20.978 -3.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.627 21.435 -2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.423 22.708 -2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.334 20.884 -0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.015 22.607 -0.372 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.200 20.792 0.538 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.697 22.310 -0.177 1.00 0.00 H new ATOM 127 N TYR A 13 3.202 18.465 -1.994 1.00 0.00 N ATOM 128 CA TYR A 13 3.771 17.132 -2.152 1.00 0.00 C ATOM 129 C TYR A 13 2.888 16.080 -1.487 1.00 0.00 C ATOM 130 O TYR A 13 2.644 16.129 -0.281 1.00 0.00 O ATOM 131 CB TYR A 13 5.179 17.082 -1.557 1.00 0.00 C ATOM 132 CG TYR A 13 6.001 18.319 -1.841 1.00 0.00 C ATOM 133 CD1 TYR A 13 6.712 18.448 -3.028 1.00 0.00 C ATOM 134 CD2 TYR A 13 6.065 19.360 -0.923 1.00 0.00 C ATOM 135 CE1 TYR A 13 7.464 19.576 -3.291 1.00 0.00 C ATOM 136 CE2 TYR A 13 6.814 20.492 -1.179 1.00 0.00 C ATOM 137 CZ TYR A 13 7.512 20.595 -2.364 1.00 0.00 C ATOM 138 OH TYR A 13 8.260 21.721 -2.623 1.00 0.00 O ATOM 0 H TYR A 13 2.815 18.652 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 13 3.826 16.912 -3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.104 16.946 -0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.701 16.211 -1.953 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.676 17.652 -3.757 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.520 19.283 0.006 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.012 19.659 -4.218 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.853 21.292 -0.455 1.00 0.00 H new ATOM 0 HH TYR A 13 8.186 22.343 -1.869 1.00 0.00 H new ATOM 148 N LYS A 14 2.412 15.128 -2.283 1.00 0.00 N ATOM 149 CA LYS A 14 1.558 14.062 -1.774 1.00 0.00 C ATOM 150 C LYS A 14 2.178 12.694 -2.040 1.00 0.00 C ATOM 151 O LYS A 14 2.456 12.339 -3.186 1.00 0.00 O ATOM 152 CB LYS A 14 0.172 14.139 -2.419 1.00 0.00 C ATOM 153 CG LYS A 14 -0.893 13.359 -1.668 1.00 0.00 C ATOM 154 CD LYS A 14 -0.707 11.860 -1.835 1.00 0.00 C ATOM 155 CE LYS A 14 -1.887 11.085 -1.269 1.00 0.00 C ATOM 156 NZ LYS A 14 -3.153 11.399 -1.989 1.00 0.00 N ATOM 0 H LYS A 14 2.604 15.073 -3.283 1.00 0.00 H new ATOM 0 HA LYS A 14 1.459 14.193 -0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.132 15.184 -2.483 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.234 13.762 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.855 13.616 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.880 13.647 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.588 11.623 -2.892 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.209 11.548 -1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.686 10.016 -1.337 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.003 11.321 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.849 10.647 -1.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.529 12.307 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.965 11.462 -3.010 1.00 0.00 H new ATOM 170 N CYS A 15 2.392 11.929 -0.974 1.00 0.00 N ATOM 171 CA CYS A 15 2.978 10.600 -1.092 1.00 0.00 C ATOM 172 C CYS A 15 2.165 9.729 -2.045 1.00 0.00 C ATOM 173 O CYS A 15 0.965 9.533 -1.853 1.00 0.00 O ATOM 174 CB CYS A 15 3.060 9.932 0.282 1.00 0.00 C ATOM 175 SG CYS A 15 3.795 8.265 0.256 1.00 0.00 S ATOM 0 H CYS A 15 2.168 12.208 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 15 3.984 10.709 -1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.646 10.566 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.057 9.869 0.704 1.00 0.00 H new ATOM 0 HG CYS A 15 4.797 8.246 -0.572 1.00 0.00 H new ATOM 180 N SER A 16 2.827 9.208 -3.073 1.00 0.00 N ATOM 181 CA SER A 16 2.165 8.361 -4.059 1.00 0.00 C ATOM 182 C SER A 16 1.842 6.991 -3.468 1.00 0.00 C ATOM 183 O SER A 16 0.838 6.374 -3.821 1.00 0.00 O ATOM 184 CB SER A 16 3.047 8.199 -5.298 1.00 0.00 C ATOM 185 OG SER A 16 2.780 9.214 -6.250 1.00 0.00 O ATOM 0 H SER A 16 3.821 9.357 -3.245 1.00 0.00 H new ATOM 0 HA SER A 16 1.231 8.843 -4.348 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.097 8.235 -5.008 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.874 7.221 -5.746 1.00 0.00 H new ATOM 0 HG SER A 16 3.358 9.089 -7.032 1.00 0.00 H new ATOM 191 N GLN A 17 2.701 6.525 -2.568 1.00 0.00 N ATOM 192 CA GLN A 17 2.508 5.229 -1.928 1.00 0.00 C ATOM 193 C GLN A 17 1.191 5.191 -1.160 1.00 0.00 C ATOM 194 O GLN A 17 0.300 4.400 -1.471 1.00 0.00 O ATOM 195 CB GLN A 17 3.672 4.924 -0.984 1.00 0.00 C ATOM 196 CG GLN A 17 5.037 5.043 -1.642 1.00 0.00 C ATOM 197 CD GLN A 17 5.153 4.206 -2.901 1.00 0.00 C ATOM 198 OE1 GLN A 17 4.605 4.556 -3.946 1.00 0.00 O ATOM 199 NE2 GLN A 17 5.870 3.092 -2.807 1.00 0.00 N ATOM 0 H GLN A 17 3.537 7.025 -2.265 1.00 0.00 H new ATOM 0 HA GLN A 17 2.474 4.469 -2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.627 5.605 -0.134 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.555 3.914 -0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.229 6.088 -1.886 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.806 4.735 -0.933 1.00 0.00 H new ATOM 0 HE21 GLN A 17 6.307 2.840 -1.921 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.984 2.488 -3.621 1.00 0.00 H new ATOM 208 N CYS A 18 1.074 6.052 -0.154 1.00 0.00 N ATOM 209 CA CYS A 18 -0.134 6.118 0.660 1.00 0.00 C ATOM 210 C CYS A 18 -0.797 7.487 0.540 1.00 0.00 C ATOM 211 O CYS A 18 -0.356 8.335 -0.235 1.00 0.00 O ATOM 212 CB CYS A 18 0.197 5.826 2.125 1.00 0.00 C ATOM 213 SG CYS A 18 1.550 6.843 2.798 1.00 0.00 S ATOM 0 H CYS A 18 1.801 6.714 0.117 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.830 5.364 0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.697 5.986 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.464 4.774 2.223 1.00 0.00 H new ATOM 0 HG CYS A 18 2.269 7.311 1.821 1.00 0.00 H new ATOM 218 N GLU A 19 -1.858 7.694 1.313 1.00 0.00 N ATOM 219 CA GLU A 19 -2.582 8.960 1.293 1.00 0.00 C ATOM 220 C GLU A 19 -1.896 9.993 2.182 1.00 0.00 C ATOM 221 O GLU A 19 -2.555 10.756 2.889 1.00 0.00 O ATOM 222 CB GLU A 19 -4.027 8.754 1.752 1.00 0.00 C ATOM 223 CG GLU A 19 -4.154 8.416 3.228 1.00 0.00 C ATOM 224 CD GLU A 19 -5.511 7.838 3.580 1.00 0.00 C ATOM 225 OE1 GLU A 19 -5.813 6.715 3.124 1.00 0.00 O ATOM 226 OE2 GLU A 19 -6.271 8.508 4.309 1.00 0.00 O ATOM 0 H GLU A 19 -2.235 7.002 1.961 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.584 9.332 0.268 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.598 9.659 1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.475 7.953 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.377 7.702 3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.982 9.316 3.819 1.00 0.00 H new ATOM 233 N LYS A 20 -0.568 10.012 2.141 1.00 0.00 N ATOM 234 CA LYS A 20 0.209 10.950 2.941 1.00 0.00 C ATOM 235 C LYS A 20 0.603 12.172 2.117 1.00 0.00 C ATOM 236 O LYS A 20 0.640 12.117 0.888 1.00 0.00 O ATOM 237 CB LYS A 20 1.463 10.267 3.491 1.00 0.00 C ATOM 238 CG LYS A 20 1.235 9.546 4.808 1.00 0.00 C ATOM 239 CD LYS A 20 1.492 10.459 5.996 1.00 0.00 C ATOM 240 CE LYS A 20 0.400 11.507 6.139 1.00 0.00 C ATOM 241 NZ LYS A 20 0.255 11.968 7.548 1.00 0.00 N ATOM 0 H LYS A 20 -0.007 9.387 1.561 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.412 11.280 3.774 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.830 9.553 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.244 11.015 3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.211 9.175 4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.891 8.678 4.867 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.549 9.864 6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.457 10.951 5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.629 12.360 5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.547 11.094 5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.499 12.682 7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.012 11.159 8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.151 12.385 7.871 1.00 0.00 H new ATOM 255 N SER A 21 0.899 13.272 2.801 1.00 0.00 N ATOM 256 CA SER A 21 1.288 14.508 2.132 1.00 0.00 C ATOM 257 C SER A 21 2.150 15.372 3.046 1.00 0.00 C ATOM 258 O SER A 21 2.155 15.196 4.264 1.00 0.00 O ATOM 259 CB SER A 21 0.047 15.288 1.694 1.00 0.00 C ATOM 260 OG SER A 21 -0.400 16.154 2.723 1.00 0.00 O ATOM 0 H SER A 21 0.877 13.333 3.819 1.00 0.00 H new ATOM 0 HA SER A 21 1.873 14.247 1.251 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.275 15.868 0.800 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.749 14.592 1.429 1.00 0.00 H new ATOM 0 HG SER A 21 -1.379 16.143 2.757 1.00 0.00 H new ATOM 266 N PHE A 22 2.881 16.308 2.449 1.00 0.00 N ATOM 267 CA PHE A 22 3.749 17.201 3.207 1.00 0.00 C ATOM 268 C PHE A 22 3.900 18.544 2.499 1.00 0.00 C ATOM 269 O PHE A 22 3.796 18.628 1.276 1.00 0.00 O ATOM 270 CB PHE A 22 5.124 16.560 3.409 1.00 0.00 C ATOM 271 CG PHE A 22 5.058 15.146 3.911 1.00 0.00 C ATOM 272 CD1 PHE A 22 4.604 14.126 3.091 1.00 0.00 C ATOM 273 CD2 PHE A 22 5.450 14.837 5.203 1.00 0.00 C ATOM 274 CE1 PHE A 22 4.542 12.824 3.551 1.00 0.00 C ATOM 275 CE2 PHE A 22 5.391 13.537 5.669 1.00 0.00 C ATOM 276 CZ PHE A 22 4.937 12.529 4.841 1.00 0.00 C ATOM 0 H PHE A 22 2.889 16.468 1.442 1.00 0.00 H new ATOM 0 HA PHE A 22 3.290 17.374 4.180 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.666 16.577 2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.696 17.162 4.115 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.295 14.351 2.081 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.806 15.621 5.854 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.185 12.038 2.902 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.699 13.310 6.679 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.891 11.512 5.202 1.00 0.00 H new ATOM 286 N SER A 23 4.147 19.592 3.278 1.00 0.00 N ATOM 287 CA SER A 23 4.308 20.933 2.727 1.00 0.00 C ATOM 288 C SER A 23 5.711 21.120 2.157 1.00 0.00 C ATOM 289 O SER A 23 5.985 22.098 1.463 1.00 0.00 O ATOM 290 CB SER A 23 4.039 21.986 3.804 1.00 0.00 C ATOM 291 OG SER A 23 4.715 23.197 3.514 1.00 0.00 O ATOM 0 H SER A 23 4.240 19.539 4.292 1.00 0.00 H new ATOM 0 HA SER A 23 3.586 21.057 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.967 22.172 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.362 21.609 4.774 1.00 0.00 H new ATOM 0 HG SER A 23 4.983 23.204 2.571 1.00 0.00 H new ATOM 297 N GLY A 24 6.596 20.174 2.455 1.00 0.00 N ATOM 298 CA GLY A 24 7.959 20.252 1.964 1.00 0.00 C ATOM 299 C GLY A 24 8.347 19.044 1.134 1.00 0.00 C ATOM 300 O GLY A 24 8.049 17.907 1.501 1.00 0.00 O ATOM 0 H GLY A 24 6.393 19.355 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.074 21.154 1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.642 20.343 2.809 1.00 0.00 H new ATOM 304 N LYS A 25 9.012 19.290 0.010 1.00 0.00 N ATOM 305 CA LYS A 25 9.441 18.215 -0.876 1.00 0.00 C ATOM 306 C LYS A 25 10.177 17.129 -0.098 1.00 0.00 C ATOM 307 O LYS A 25 9.656 16.031 0.099 1.00 0.00 O ATOM 308 CB LYS A 25 10.345 18.767 -1.981 1.00 0.00 C ATOM 309 CG LYS A 25 11.084 17.690 -2.756 1.00 0.00 C ATOM 310 CD LYS A 25 10.139 16.883 -3.630 1.00 0.00 C ATOM 311 CE LYS A 25 9.834 17.603 -4.934 1.00 0.00 C ATOM 312 NZ LYS A 25 10.936 17.451 -5.924 1.00 0.00 N ATOM 0 H LYS A 25 9.265 20.225 -0.309 1.00 0.00 H new ATOM 0 HA LYS A 25 8.552 17.774 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.741 19.352 -2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 25 11.072 19.448 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.852 18.150 -3.378 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.594 17.025 -2.059 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.582 15.911 -3.845 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.211 16.698 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.909 17.211 -5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.669 18.662 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.689 17.956 -6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.813 17.848 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.077 16.442 -6.135 1.00 0.00 H new ATOM 326 N LEU A 26 11.390 17.443 0.344 1.00 0.00 N ATOM 327 CA LEU A 26 12.197 16.494 1.103 1.00 0.00 C ATOM 328 C LEU A 26 11.317 15.614 1.985 1.00 0.00 C ATOM 329 O LEU A 26 11.245 14.400 1.791 1.00 0.00 O ATOM 330 CB LEU A 26 13.219 17.239 1.964 1.00 0.00 C ATOM 331 CG LEU A 26 14.347 16.390 2.552 1.00 0.00 C ATOM 332 CD1 LEU A 26 13.791 15.378 3.543 1.00 0.00 C ATOM 333 CD2 LEU A 26 15.118 15.686 1.445 1.00 0.00 C ATOM 0 H LEU A 26 11.836 18.347 0.190 1.00 0.00 H new ATOM 0 HA LEU A 26 12.724 15.855 0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.664 18.031 1.361 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.689 17.722 2.785 1.00 0.00 H new ATOM 0 HG LEU A 26 15.034 17.049 3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.607 14.782 3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.284 15.903 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 26 13.083 14.723 3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 26 15.917 15.087 1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.442 15.038 0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 26 15.548 16.428 0.772 1.00 0.00 H new ATOM 345 N ARG A 27 10.649 16.234 2.952 1.00 0.00 N ATOM 346 CA ARG A 27 9.773 15.507 3.863 1.00 0.00 C ATOM 347 C ARG A 27 9.147 14.301 3.168 1.00 0.00 C ATOM 348 O ARG A 27 9.166 13.189 3.697 1.00 0.00 O ATOM 349 CB ARG A 27 8.675 16.430 4.393 1.00 0.00 C ATOM 350 CG ARG A 27 9.056 17.159 5.671 1.00 0.00 C ATOM 351 CD ARG A 27 8.747 16.323 6.903 1.00 0.00 C ATOM 352 NE ARG A 27 7.355 16.461 7.323 1.00 0.00 N ATOM 353 CZ ARG A 27 6.858 15.898 8.419 1.00 0.00 C ATOM 354 NH1 ARG A 27 7.637 15.164 9.202 1.00 0.00 N ATOM 355 NH2 ARG A 27 5.581 16.070 8.734 1.00 0.00 N ATOM 0 H ARG A 27 10.698 17.238 3.125 1.00 0.00 H new ATOM 0 HA ARG A 27 10.374 15.151 4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.428 17.164 3.626 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.775 15.843 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.119 17.400 5.651 1.00 0.00 H new ATOM 0 HG3 ARG A 27 8.516 18.104 5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.960 15.275 6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.404 16.624 7.719 1.00 0.00 H new ATOM 0 HE ARG A 27 6.730 17.021 6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.620 15.031 8.963 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.253 14.733 10.043 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.979 16.635 8.135 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.201 15.637 9.576 1.00 0.00 H new ATOM 369 N LEU A 28 8.594 14.529 1.982 1.00 0.00 N ATOM 370 CA LEU A 28 7.962 13.461 1.215 1.00 0.00 C ATOM 371 C LEU A 28 8.963 12.357 0.891 1.00 0.00 C ATOM 372 O LEU A 28 8.814 11.218 1.335 1.00 0.00 O ATOM 373 CB LEU A 28 7.365 14.020 -0.077 1.00 0.00 C ATOM 374 CG LEU A 28 7.074 13.000 -1.179 1.00 0.00 C ATOM 375 CD1 LEU A 28 5.739 12.315 -0.933 1.00 0.00 C ATOM 376 CD2 LEU A 28 7.089 13.670 -2.544 1.00 0.00 C ATOM 0 H LEU A 28 8.570 15.443 1.531 1.00 0.00 H new ATOM 0 HA LEU A 28 7.164 13.034 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.436 14.534 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.049 14.770 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 28 7.857 12.242 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.549 11.593 -1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.766 11.800 0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.944 13.061 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.880 12.929 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.328 14.450 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.069 14.112 -2.722 1.00 0.00 H new ATOM 388 N LEU A 29 9.985 12.702 0.115 1.00 0.00 N ATOM 389 CA LEU A 29 11.014 11.741 -0.267 1.00 0.00 C ATOM 390 C LEU A 29 11.412 10.869 0.919 1.00 0.00 C ATOM 391 O LEU A 29 11.255 9.648 0.885 1.00 0.00 O ATOM 392 CB LEU A 29 12.243 12.470 -0.814 1.00 0.00 C ATOM 393 CG LEU A 29 12.080 13.124 -2.187 1.00 0.00 C ATOM 394 CD1 LEU A 29 11.101 12.334 -3.041 1.00 0.00 C ATOM 395 CD2 LEU A 29 11.619 14.566 -2.040 1.00 0.00 C ATOM 0 H LEU A 29 10.123 13.640 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 29 10.604 11.098 -1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.532 13.240 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.068 11.760 -0.868 1.00 0.00 H new ATOM 0 HG LEU A 29 13.049 13.123 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 29 10.997 12.814 -4.014 1.00 0.00 H new ATOM 0 HD12 LEU A 29 11.473 11.318 -3.175 1.00 0.00 H new ATOM 0 HD13 LEU A 29 10.130 12.303 -2.547 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.509 15.015 -3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.661 14.591 -1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 29 12.357 15.127 -1.467 1.00 0.00 H new ATOM 407 N VAL A 30 11.927 11.503 1.967 1.00 0.00 N ATOM 408 CA VAL A 30 12.344 10.785 3.166 1.00 0.00 C ATOM 409 C VAL A 30 11.233 9.875 3.676 1.00 0.00 C ATOM 410 O VAL A 30 11.496 8.807 4.231 1.00 0.00 O ATOM 411 CB VAL A 30 12.753 11.758 4.288 1.00 0.00 C ATOM 412 CG1 VAL A 30 11.671 12.803 4.510 1.00 0.00 C ATOM 413 CG2 VAL A 30 13.041 10.996 5.573 1.00 0.00 C ATOM 0 H VAL A 30 12.066 12.513 2.010 1.00 0.00 H new ATOM 0 HA VAL A 30 13.206 10.179 2.889 1.00 0.00 H new ATOM 0 HB VAL A 30 13.664 12.273 3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.978 13.481 5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.517 13.368 3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.741 12.310 4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.329 11.698 6.356 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.148 10.454 5.882 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.854 10.290 5.403 1.00 0.00 H new ATOM 423 N HIS A 31 9.989 10.305 3.486 1.00 0.00 N ATOM 424 CA HIS A 31 8.836 9.528 3.926 1.00 0.00 C ATOM 425 C HIS A 31 8.532 8.402 2.943 1.00 0.00 C ATOM 426 O HIS A 31 8.013 7.354 3.327 1.00 0.00 O ATOM 427 CB HIS A 31 7.613 10.432 4.078 1.00 0.00 C ATOM 428 CG HIS A 31 6.317 9.683 4.137 1.00 0.00 C ATOM 429 ND1 HIS A 31 5.772 9.213 5.313 1.00 0.00 N ATOM 430 CD2 HIS A 31 5.457 9.323 3.155 1.00 0.00 C ATOM 431 CE1 HIS A 31 4.633 8.596 5.052 1.00 0.00 C ATOM 432 NE2 HIS A 31 4.419 8.649 3.750 1.00 0.00 N ATOM 0 H HIS A 31 9.754 11.187 3.030 1.00 0.00 H new ATOM 0 HA HIS A 31 9.075 9.087 4.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.721 11.026 4.985 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.582 11.130 3.242 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.567 9.528 2.100 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.987 8.128 5.780 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.614 8.254 3.265 1.00 0.00 H new ATOM 440 N GLN A 32 8.858 8.627 1.674 1.00 0.00 N ATOM 441 CA GLN A 32 8.617 7.631 0.636 1.00 0.00 C ATOM 442 C GLN A 32 9.589 6.463 0.766 1.00 0.00 C ATOM 443 O GLN A 32 9.335 5.371 0.258 1.00 0.00 O ATOM 444 CB GLN A 32 8.748 8.266 -0.749 1.00 0.00 C ATOM 445 CG GLN A 32 7.755 9.390 -0.999 1.00 0.00 C ATOM 446 CD GLN A 32 7.514 9.638 -2.475 1.00 0.00 C ATOM 447 OE1 GLN A 32 6.545 9.142 -3.050 1.00 0.00 O ATOM 448 NE2 GLN A 32 8.397 10.411 -3.098 1.00 0.00 N ATOM 0 H GLN A 32 9.289 9.489 1.340 1.00 0.00 H new ATOM 0 HA GLN A 32 7.603 7.252 0.760 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.760 8.653 -0.868 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.610 7.495 -1.507 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.808 9.148 -0.516 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.124 10.305 -0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.186 10.802 -2.583 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.286 10.614 -4.091 1.00 0.00 H new ATOM 457 N ARG A 33 10.703 6.701 1.451 1.00 0.00 N ATOM 458 CA ARG A 33 11.714 5.669 1.647 1.00 0.00 C ATOM 459 C ARG A 33 11.158 4.513 2.473 1.00 0.00 C ATOM 460 O ARG A 33 11.535 3.358 2.276 1.00 0.00 O ATOM 461 CB ARG A 33 12.947 6.256 2.337 1.00 0.00 C ATOM 462 CG ARG A 33 12.854 6.255 3.854 1.00 0.00 C ATOM 463 CD ARG A 33 13.882 7.187 4.476 1.00 0.00 C ATOM 464 NE ARG A 33 15.250 6.767 4.181 1.00 0.00 N ATOM 465 CZ ARG A 33 15.876 5.793 4.831 1.00 0.00 C ATOM 466 NH1 ARG A 33 15.261 5.141 5.808 1.00 0.00 N ATOM 467 NH2 ARG A 33 17.121 5.469 4.504 1.00 0.00 N ATOM 0 H ARG A 33 10.928 7.599 1.879 1.00 0.00 H new ATOM 0 HA ARG A 33 12.002 5.288 0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.827 5.688 2.035 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.094 7.279 1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.853 6.561 4.158 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.006 5.243 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.725 8.200 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.737 7.218 5.556 1.00 0.00 H new ATOM 0 HE ARG A 33 15.752 7.248 3.435 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.304 5.387 6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.745 4.393 6.305 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.597 5.968 3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.601 4.721 5.004 1.00 0.00 H new