USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 -145:sc= 0.546 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.19 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -117:sc= -1.78 (180deg=-1.22) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.18 K(o=-4.6,f=-7.7!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -2.33 K(o=-4.6,f=-8.5) USER MOD Set 2.1: A 13 TYR OH : rot -64:sc= 0.00415 USER MOD Set 2.2: A 25 SER OG : rot -11:sc= 1.75 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.204 K(o=0.2,f=-5.3!) USER MOD Single : A 27 HIS : no HD1:sc= -0.8 K(o=-0.8,f=-0.17) USER MOD Single : A 29 ASN : amide:sc= -0.115 X(o=-0.11,f=-0.41) USER MOD Single : A 30 GLN : amide:sc= -0.0151 K(o=-0.015,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.713 4.765 -4.607 1.00 0.00 N ATOM 103 CA LYS A 11 3.560 5.286 -3.254 1.00 0.00 C ATOM 104 C LYS A 11 4.795 4.984 -2.411 1.00 0.00 C ATOM 105 O LYS A 11 5.422 3.933 -2.540 1.00 0.00 O ATOM 106 CB LYS A 11 2.318 4.686 -2.592 1.00 0.00 C ATOM 107 CG LYS A 11 1.011 5.229 -3.144 1.00 0.00 C ATOM 108 CD LYS A 11 0.586 4.487 -4.401 1.00 0.00 C ATOM 109 CE LYS A 11 -0.898 4.668 -4.679 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.210 4.542 -6.129 1.00 0.00 N ATOM 0 HA LYS A 11 3.443 6.368 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.335 3.604 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.358 4.880 -1.520 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.231 5.142 -2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.122 6.290 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.164 4.849 -5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.810 3.426 -4.292 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.466 3.924 -4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.217 5.647 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.231 4.672 -6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.688 5.268 -6.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.929 3.598 -6.464 1.00 0.00 H new ATOM 124 N PRO A 12 5.153 5.927 -1.527 1.00 0.00 N ATOM 125 CA PRO A 12 6.315 5.783 -0.644 1.00 0.00 C ATOM 126 C PRO A 12 6.100 4.720 0.428 1.00 0.00 C ATOM 127 O PRO A 12 7.046 4.063 0.862 1.00 0.00 O ATOM 128 CB PRO A 12 6.448 7.168 -0.005 1.00 0.00 C ATOM 129 CG PRO A 12 5.076 7.746 -0.063 1.00 0.00 C ATOM 130 CD PRO A 12 4.452 7.205 -1.320 1.00 0.00 C ATOM 0 HA PRO A 12 7.203 5.462 -1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.804 7.097 1.023 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.162 7.788 -0.548 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.495 7.462 0.815 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.112 8.835 -0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.378 7.060 -1.205 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.594 7.882 -2.162 1.00 0.00 H new ATOM 138 N TYR A 13 4.852 4.556 0.850 1.00 0.00 N ATOM 139 CA TYR A 13 4.513 3.574 1.873 1.00 0.00 C ATOM 140 C TYR A 13 3.803 2.371 1.259 1.00 0.00 C ATOM 141 O TYR A 13 2.965 2.518 0.369 1.00 0.00 O ATOM 142 CB TYR A 13 3.629 4.209 2.947 1.00 0.00 C ATOM 143 CG TYR A 13 4.174 5.511 3.487 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.165 5.522 4.461 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.697 6.732 3.026 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.666 6.709 4.958 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.192 7.924 3.516 1.00 0.00 C ATOM 148 CZ TYR A 13 5.177 7.908 4.483 1.00 0.00 C ATOM 149 OH TYR A 13 5.672 9.094 4.975 1.00 0.00 O ATOM 0 H TYR A 13 4.057 5.091 0.499 1.00 0.00 H new ATOM 0 HA TYR A 13 5.440 3.231 2.332 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.637 4.385 2.532 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.510 3.505 3.771 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.550 4.585 4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.925 6.749 2.271 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.437 6.699 5.715 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.811 8.864 3.145 1.00 0.00 H new ATOM 0 HH TYR A 13 5.461 9.166 5.929 1.00 0.00 H new ATOM 159 N SER A 14 4.145 1.180 1.742 1.00 0.00 N ATOM 160 CA SER A 14 3.543 -0.049 1.241 1.00 0.00 C ATOM 161 C SER A 14 3.442 -1.095 2.347 1.00 0.00 C ATOM 162 O SER A 14 4.221 -1.086 3.300 1.00 0.00 O ATOM 163 CB SER A 14 4.362 -0.603 0.073 1.00 0.00 C ATOM 164 OG SER A 14 4.375 0.303 -1.016 1.00 0.00 O ATOM 0 H SER A 14 4.836 1.041 2.480 1.00 0.00 H new ATOM 0 HA SER A 14 2.537 0.184 0.893 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.383 -0.797 0.401 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.944 -1.557 -0.248 1.00 0.00 H new ATOM 0 HG SER A 14 4.906 -0.074 -1.749 1.00 0.00 H new ATOM 170 N CYS A 15 2.475 -1.997 2.213 1.00 0.00 N ATOM 171 CA CYS A 15 2.269 -3.050 3.200 1.00 0.00 C ATOM 172 C CYS A 15 3.097 -4.286 2.858 1.00 0.00 C ATOM 173 O CYS A 15 2.989 -4.833 1.761 1.00 0.00 O ATOM 174 CB CYS A 15 0.787 -3.422 3.278 1.00 0.00 C ATOM 175 SG CYS A 15 0.455 -4.971 4.176 1.00 0.00 S ATOM 0 H CYS A 15 1.822 -2.020 1.430 1.00 0.00 H new ATOM 0 HA CYS A 15 2.594 -2.673 4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.245 -2.610 3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.392 -3.509 2.266 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.545 -5.589 3.621 1.00 0.00 H new ATOM 180 N ASN A 16 3.923 -4.718 3.804 1.00 0.00 N ATOM 181 CA ASN A 16 4.770 -5.889 3.604 1.00 0.00 C ATOM 182 C ASN A 16 4.177 -7.114 4.292 1.00 0.00 C ATOM 183 O ASN A 16 4.896 -7.909 4.896 1.00 0.00 O ATOM 184 CB ASN A 16 6.179 -5.622 4.137 1.00 0.00 C ATOM 185 CG ASN A 16 6.184 -5.298 5.619 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.148 -4.969 6.197 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.354 -5.388 6.240 1.00 0.00 N ATOM 0 H ASN A 16 4.025 -4.275 4.717 1.00 0.00 H new ATOM 0 HA ASN A 16 4.825 -6.088 2.534 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.805 -6.496 3.957 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.623 -4.793 3.585 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.420 -5.181 7.237 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.187 -5.665 5.721 1.00 0.00 H new ATOM 194 N VAL A 17 2.859 -7.260 4.196 1.00 0.00 N ATOM 195 CA VAL A 17 2.168 -8.389 4.807 1.00 0.00 C ATOM 196 C VAL A 17 1.266 -9.093 3.799 1.00 0.00 C ATOM 197 O VAL A 17 1.350 -10.308 3.617 1.00 0.00 O ATOM 198 CB VAL A 17 1.321 -7.942 6.013 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.574 -9.126 6.609 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.197 -7.272 7.061 1.00 0.00 C ATOM 0 H VAL A 17 2.249 -6.610 3.701 1.00 0.00 H new ATOM 0 HA VAL A 17 2.936 -9.083 5.149 1.00 0.00 H new ATOM 0 HB VAL A 17 0.586 -7.215 5.669 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.019 -8.791 7.460 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.084 -9.558 5.855 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.290 -9.879 6.939 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.582 -6.963 7.906 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.957 -7.975 7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.681 -6.398 6.626 1.00 0.00 H new ATOM 210 N CYS A 18 0.403 -8.321 3.147 1.00 0.00 N ATOM 211 CA CYS A 18 -0.516 -8.870 2.156 1.00 0.00 C ATOM 212 C CYS A 18 -0.207 -8.321 0.766 1.00 0.00 C ATOM 213 O CYS A 18 -0.162 -9.067 -0.211 1.00 0.00 O ATOM 214 CB CYS A 18 -1.962 -8.543 2.536 1.00 0.00 C ATOM 215 SG CYS A 18 -2.377 -6.773 2.431 1.00 0.00 S ATOM 0 H CYS A 18 0.321 -7.314 3.287 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.388 -9.952 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.633 -9.102 1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.146 -8.888 3.553 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.620 -6.598 2.770 1.00 0.00 H new ATOM 220 N GLY A 19 0.005 -7.011 0.686 1.00 0.00 N ATOM 221 CA GLY A 19 0.306 -6.385 -0.588 1.00 0.00 C ATOM 222 C GLY A 19 -0.565 -5.175 -0.860 1.00 0.00 C ATOM 223 O GLY A 19 -1.529 -5.252 -1.622 1.00 0.00 O ATOM 0 H GLY A 19 -0.026 -6.372 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.354 -6.085 -0.603 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.171 -7.113 -1.388 1.00 0.00 H new ATOM 227 N LYS A 20 -0.227 -4.052 -0.235 1.00 0.00 N ATOM 228 CA LYS A 20 -0.985 -2.819 -0.412 1.00 0.00 C ATOM 229 C LYS A 20 -0.054 -1.613 -0.483 1.00 0.00 C ATOM 230 O LYS A 20 1.141 -1.723 -0.209 1.00 0.00 O ATOM 231 CB LYS A 20 -1.982 -2.640 0.735 1.00 0.00 C ATOM 232 CG LYS A 20 -3.194 -1.803 0.363 1.00 0.00 C ATOM 233 CD LYS A 20 -4.336 -2.007 1.344 1.00 0.00 C ATOM 234 CE LYS A 20 -5.237 -3.156 0.919 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.726 -4.469 1.400 1.00 0.00 N ATOM 0 H LYS A 20 0.568 -3.970 0.399 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.531 -2.890 -1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.318 -3.621 1.070 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.473 -2.173 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.916 -0.749 0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.525 -2.067 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.933 -2.207 2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.922 -1.091 1.417 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.242 -2.993 1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.315 -3.173 -0.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.490 -5.070 0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.874 -4.320 1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.456 -4.936 1.975 1.00 0.00 H new ATOM 249 N ALA A 21 -0.609 -0.463 -0.851 1.00 0.00 N ATOM 250 CA ALA A 21 0.171 0.763 -0.954 1.00 0.00 C ATOM 251 C ALA A 21 -0.566 1.938 -0.321 1.00 0.00 C ATOM 252 O ALA A 21 -1.796 1.961 -0.276 1.00 0.00 O ATOM 253 CB ALA A 21 0.493 1.063 -2.411 1.00 0.00 C ATOM 0 H ALA A 21 -1.596 -0.355 -1.083 1.00 0.00 H new ATOM 0 HA ALA A 21 1.104 0.617 -0.409 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.076 1.982 -2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.068 0.239 -2.834 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.434 1.183 -2.971 1.00 0.00 H new ATOM 259 N PHE A 22 0.193 2.913 0.168 1.00 0.00 N ATOM 260 CA PHE A 22 -0.389 4.091 0.801 1.00 0.00 C ATOM 261 C PHE A 22 0.492 5.318 0.581 1.00 0.00 C ATOM 262 O PHE A 22 1.718 5.219 0.560 1.00 0.00 O ATOM 263 CB PHE A 22 -0.581 3.849 2.300 1.00 0.00 C ATOM 264 CG PHE A 22 -1.223 2.528 2.616 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.470 1.365 2.642 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.579 2.450 2.888 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.058 0.149 2.932 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.173 1.236 3.179 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.411 0.084 3.202 1.00 0.00 C ATOM 0 H PHE A 22 1.213 2.911 0.138 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.361 4.276 0.343 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.389 3.901 2.795 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.194 4.650 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.589 1.410 2.433 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.179 3.348 2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.460 -0.750 2.948 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.231 1.188 3.388 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.872 -0.865 3.431 1.00 0.00 H new ATOM 279 N VAL A 23 -0.144 6.473 0.418 1.00 0.00 N ATOM 280 CA VAL A 23 0.580 7.720 0.200 1.00 0.00 C ATOM 281 C VAL A 23 1.185 8.238 1.500 1.00 0.00 C ATOM 282 O VAL A 23 2.318 8.722 1.521 1.00 0.00 O ATOM 283 CB VAL A 23 -0.337 8.805 -0.395 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.420 10.115 -0.555 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.910 8.346 -1.727 1.00 0.00 C ATOM 0 H VAL A 23 -1.159 6.572 0.433 1.00 0.00 H new ATOM 0 HA VAL A 23 1.379 7.502 -0.508 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.166 8.973 0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.244 10.870 -0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.778 10.450 0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.269 9.965 -1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.556 9.125 -2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.096 8.149 -2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.490 7.435 -1.579 1.00 0.00 H new ATOM 295 N LEU A 24 0.424 8.134 2.583 1.00 0.00 N ATOM 296 CA LEU A 24 0.885 8.591 3.889 1.00 0.00 C ATOM 297 C LEU A 24 1.191 7.409 4.804 1.00 0.00 C ATOM 298 O LEU A 24 0.939 6.257 4.451 1.00 0.00 O ATOM 299 CB LEU A 24 -0.168 9.492 4.537 1.00 0.00 C ATOM 300 CG LEU A 24 -0.686 10.645 3.676 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.832 11.360 4.375 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.438 11.620 3.358 1.00 0.00 C ATOM 0 H LEU A 24 -0.516 7.737 2.583 1.00 0.00 H new ATOM 0 HA LEU A 24 1.803 9.161 3.743 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.017 8.873 4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.253 9.909 5.452 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.059 10.233 2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.188 12.177 3.748 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.646 10.657 4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.485 11.759 5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.051 12.434 2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.842 12.025 4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.228 11.100 2.815 1.00 0.00 H new ATOM 314 N SER A 25 1.734 7.703 5.981 1.00 0.00 N ATOM 315 CA SER A 25 2.076 6.665 6.946 1.00 0.00 C ATOM 316 C SER A 25 0.834 6.188 7.693 1.00 0.00 C ATOM 317 O SER A 25 0.584 4.988 7.800 1.00 0.00 O ATOM 318 CB SER A 25 3.115 7.185 7.940 1.00 0.00 C ATOM 319 OG SER A 25 4.293 7.607 7.273 1.00 0.00 O ATOM 0 H SER A 25 1.947 8.652 6.289 1.00 0.00 H new ATOM 0 HA SER A 25 2.497 5.821 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.696 8.017 8.507 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.360 6.402 8.657 1.00 0.00 H new ATOM 0 HG SER A 25 4.263 7.314 6.338 1.00 0.00 H new ATOM 325 N ALA A 26 0.061 7.138 8.209 1.00 0.00 N ATOM 326 CA ALA A 26 -1.155 6.816 8.945 1.00 0.00 C ATOM 327 C ALA A 26 -2.008 5.807 8.183 1.00 0.00 C ATOM 328 O ALA A 26 -2.466 4.814 8.748 1.00 0.00 O ATOM 329 CB ALA A 26 -1.954 8.081 9.224 1.00 0.00 C ATOM 0 H ALA A 26 0.255 8.136 8.131 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.866 6.365 9.894 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.860 7.825 9.774 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.351 8.769 9.817 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.224 8.556 8.281 1.00 0.00 H new ATOM 335 N HIS A 27 -2.217 6.069 6.897 1.00 0.00 N ATOM 336 CA HIS A 27 -3.016 5.183 6.057 1.00 0.00 C ATOM 337 C HIS A 27 -2.470 3.758 6.097 1.00 0.00 C ATOM 338 O HIS A 27 -3.229 2.795 6.210 1.00 0.00 O ATOM 339 CB HIS A 27 -3.036 5.693 4.616 1.00 0.00 C ATOM 340 CG HIS A 27 -3.736 7.007 4.455 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.510 7.855 3.391 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.663 7.617 5.231 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.267 8.930 3.520 1.00 0.00 C ATOM 344 NE2 HIS A 27 -4.976 8.810 4.628 1.00 0.00 N ATOM 0 H HIS A 27 -1.845 6.887 6.414 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.034 5.175 6.446 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.011 5.791 4.260 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.524 4.951 3.984 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.079 7.236 6.152 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.300 9.765 2.836 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.647 9.493 4.979 1.00 0.00 H new ATOM 352 N LEU A 28 -1.151 3.632 6.003 1.00 0.00 N ATOM 353 CA LEU A 28 -0.503 2.325 6.028 1.00 0.00 C ATOM 354 C LEU A 28 -0.705 1.644 7.377 1.00 0.00 C ATOM 355 O LEU A 28 -1.034 0.460 7.443 1.00 0.00 O ATOM 356 CB LEU A 28 0.991 2.469 5.734 1.00 0.00 C ATOM 357 CG LEU A 28 1.855 1.244 6.037 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.465 0.081 5.139 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.330 1.578 5.869 1.00 0.00 C ATOM 0 H LEU A 28 -0.509 4.419 5.909 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.960 1.705 5.257 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.111 2.722 4.681 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.375 3.311 6.310 1.00 0.00 H new ATOM 0 HG LEU A 28 1.685 0.950 7.073 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.090 -0.782 5.369 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.419 -0.174 5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.606 0.364 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.930 0.695 6.089 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.516 1.898 4.844 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.602 2.381 6.554 1.00 0.00 H new ATOM 371 N ASN A 29 -0.508 2.400 8.452 1.00 0.00 N ATOM 372 CA ASN A 29 -0.669 1.869 9.801 1.00 0.00 C ATOM 373 C ASN A 29 -2.081 1.329 10.007 1.00 0.00 C ATOM 374 O ASN A 29 -2.266 0.154 10.323 1.00 0.00 O ATOM 375 CB ASN A 29 -0.370 2.954 10.838 1.00 0.00 C ATOM 376 CG ASN A 29 -1.051 2.688 12.166 1.00 0.00 C ATOM 377 OD1 ASN A 29 -1.011 1.572 12.684 1.00 0.00 O ATOM 378 ND2 ASN A 29 -1.681 3.715 12.724 1.00 0.00 N ATOM 0 H ASN A 29 -0.237 3.383 8.415 1.00 0.00 H new ATOM 0 HA ASN A 29 0.038 1.049 9.929 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.707 3.019 10.992 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.696 3.920 10.453 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.158 3.596 13.618 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.688 4.623 12.259 1.00 0.00 H new ATOM 385 N GLN A 30 -3.073 2.195 9.825 1.00 0.00 N ATOM 386 CA GLN A 30 -4.468 1.805 9.991 1.00 0.00 C ATOM 387 C GLN A 30 -4.738 0.456 9.333 1.00 0.00 C ATOM 388 O GLN A 30 -5.544 -0.335 9.823 1.00 0.00 O ATOM 389 CB GLN A 30 -5.392 2.870 9.398 1.00 0.00 C ATOM 390 CG GLN A 30 -5.529 4.109 10.267 1.00 0.00 C ATOM 391 CD GLN A 30 -6.617 3.970 11.314 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.078 2.865 11.603 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.034 5.092 11.888 1.00 0.00 N ATOM 0 H GLN A 30 -2.936 3.171 9.563 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.669 1.714 11.058 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.013 3.163 8.419 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.379 2.436 9.241 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.578 4.309 10.761 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.747 4.970 9.634 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.624 5.986 11.618 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.764 5.060 12.599 1.00 0.00 H new ATOM 402 N HIS A 31 -4.058 0.200 8.220 1.00 0.00 N ATOM 403 CA HIS A 31 -4.224 -1.054 7.494 1.00 0.00 C ATOM 404 C HIS A 31 -3.671 -2.226 8.299 1.00 0.00 C ATOM 405 O HIS A 31 -4.402 -3.153 8.649 1.00 0.00 O ATOM 406 CB HIS A 31 -3.526 -0.978 6.136 1.00 0.00 C ATOM 407 CG HIS A 31 -3.571 -2.263 5.366 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.748 -2.858 4.965 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.575 -3.065 4.923 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.474 -3.972 4.310 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.162 -4.120 4.270 1.00 0.00 N ATOM 0 H HIS A 31 -3.387 0.844 7.801 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.291 -1.216 7.337 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.991 -0.191 5.541 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.485 -0.691 6.287 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.516 -2.905 5.058 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.199 -4.647 3.880 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.666 -4.893 3.826 1.00 0.00 H new ATOM 419 N LEU A 32 -2.375 -2.178 8.589 1.00 0.00 N ATOM 420 CA LEU A 32 -1.723 -3.236 9.353 1.00 0.00 C ATOM 421 C LEU A 32 -2.619 -3.720 10.488 1.00 0.00 C ATOM 422 O LEU A 32 -2.498 -4.856 10.947 1.00 0.00 O ATOM 423 CB LEU A 32 -0.391 -2.739 9.916 1.00 0.00 C ATOM 424 CG LEU A 32 0.648 -2.292 8.886 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.758 -1.498 9.558 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.220 -3.494 8.149 1.00 0.00 C ATOM 0 H LEU A 32 -1.756 -1.418 8.307 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.536 -4.073 8.680 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.592 -1.903 10.586 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.045 -3.535 10.520 1.00 0.00 H new ATOM 0 HG LEU A 32 0.156 -1.646 8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.488 -1.188 8.810 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.335 -0.616 10.039 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.248 -2.120 10.307 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.957 -3.157 7.420 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.696 -4.166 8.863 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.417 -4.022 7.635 1.00 0.00 H new ATOM 438 N ARG A 33 -3.519 -2.851 10.936 1.00 0.00 N ATOM 439 CA ARG A 33 -4.437 -3.190 12.017 1.00 0.00 C ATOM 440 C ARG A 33 -5.144 -4.512 11.736 1.00 0.00 C ATOM 441 O ARG A 33 -5.267 -5.362 12.617 1.00 0.00 O ATOM 442 CB ARG A 33 -5.469 -2.077 12.206 1.00 0.00 C ATOM 443 CG ARG A 33 -4.853 -0.701 12.401 1.00 0.00 C ATOM 444 CD ARG A 33 -4.092 -0.612 13.714 1.00 0.00 C ATOM 445 NE ARG A 33 -4.963 -0.250 14.828 1.00 0.00 N ATOM 446 CZ ARG A 33 -4.527 0.317 15.948 1.00 0.00 C ATOM 447 NH1 ARG A 33 -3.238 0.585 16.101 1.00 0.00 N ATOM 448 NH2 ARG A 33 -5.382 0.617 16.917 1.00 0.00 N ATOM 0 H ARG A 33 -3.632 -1.907 10.567 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.856 -3.297 12.933 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.126 -2.051 11.337 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.091 -2.313 13.069 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.179 -0.482 11.573 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.637 0.056 12.382 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.616 -1.570 13.923 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.295 0.126 13.622 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.961 -0.443 14.742 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.578 0.356 15.358 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.906 1.020 16.962 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.375 0.412 16.803 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.047 1.052 17.776 1.00 0.00 H new ATOM 462 N VAL A 34 -5.607 -4.678 10.501 1.00 0.00 N ATOM 463 CA VAL A 34 -6.302 -5.897 10.102 1.00 0.00 C ATOM 464 C VAL A 34 -5.401 -7.117 10.255 1.00 0.00 C ATOM 465 O VAL A 34 -5.870 -8.214 10.562 1.00 0.00 O ATOM 466 CB VAL A 34 -6.792 -5.813 8.645 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.516 -4.498 8.400 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.626 -5.977 7.681 1.00 0.00 C ATOM 0 H VAL A 34 -5.514 -3.984 9.759 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.164 -6.000 10.761 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.496 -6.626 8.469 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.855 -4.457 7.365 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.375 -4.426 9.067 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.837 -3.667 8.593 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.990 -5.915 6.656 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.896 -5.187 7.855 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.155 -6.947 7.841 1.00 0.00 H new ATOM 478 N HIS A 35 -4.105 -6.920 10.038 1.00 0.00 N ATOM 479 CA HIS A 35 -3.137 -8.005 10.152 1.00 0.00 C ATOM 480 C HIS A 35 -2.863 -8.338 11.616 1.00 0.00 C ATOM 481 O HIS A 35 -2.797 -9.507 11.996 1.00 0.00 O ATOM 482 CB HIS A 35 -1.831 -7.628 9.450 1.00 0.00 C ATOM 483 CG HIS A 35 -2.014 -7.233 8.017 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.886 -7.877 7.164 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.433 -6.252 7.288 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.831 -7.310 5.972 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.958 -6.321 6.021 1.00 0.00 N ATOM 0 H HIS A 35 -3.701 -6.019 9.782 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.559 -8.887 9.670 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.363 -6.804 9.989 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.144 -8.473 9.501 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.694 -5.546 7.638 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.403 -7.605 5.105 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.713 -5.708 5.244 1.00 0.00 H new