USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 175:sc= -0.732 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= 0.193 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.872 K(o=-7,f=-11) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.61! C(o=-7!,f=-13!) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= -0.104 (180deg=-0.544) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.868 K(o=-0.87,f=-7.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.97! C(o=-3!,f=-1.6!) USER MOD Single : A 29 ASN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.804 4.789 -4.639 1.00 0.00 N ATOM 103 CA LYS A 11 3.626 5.262 -3.271 1.00 0.00 C ATOM 104 C LYS A 11 4.837 4.910 -2.412 1.00 0.00 C ATOM 105 O LYS A 11 5.450 3.854 -2.564 1.00 0.00 O ATOM 106 CB LYS A 11 2.361 4.655 -2.660 1.00 0.00 C ATOM 107 CG LYS A 11 1.101 5.450 -2.956 1.00 0.00 C ATOM 108 CD LYS A 11 0.696 5.329 -4.416 1.00 0.00 C ATOM 109 CE LYS A 11 -0.756 5.729 -4.626 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.693 4.799 -3.937 1.00 0.00 N ATOM 0 HA LYS A 11 3.524 6.347 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.237 3.640 -3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.489 4.581 -1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.289 5.096 -2.321 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.265 6.499 -2.708 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.341 5.961 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.844 4.303 -4.752 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.911 6.742 -4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.978 5.744 -5.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.622 4.833 -4.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.318 3.830 -3.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.795 5.083 -2.942 1.00 0.00 H new ATOM 124 N PRO A 12 5.190 5.814 -1.486 1.00 0.00 N ATOM 125 CA PRO A 12 6.328 5.621 -0.583 1.00 0.00 C ATOM 126 C PRO A 12 6.073 4.523 0.444 1.00 0.00 C ATOM 127 O PRO A 12 6.980 3.770 0.801 1.00 0.00 O ATOM 128 CB PRO A 12 6.468 6.979 0.108 1.00 0.00 C ATOM 129 CG PRO A 12 5.106 7.580 0.040 1.00 0.00 C ATOM 130 CD PRO A 12 4.503 7.096 -1.249 1.00 0.00 C ATOM 0 HA PRO A 12 7.224 5.306 -1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.800 6.866 1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.203 7.606 -0.396 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.501 7.273 0.893 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.158 8.669 0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.424 6.964 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.675 7.801 -2.063 1.00 0.00 H new ATOM 138 N TYR A 13 4.834 4.438 0.916 1.00 0.00 N ATOM 139 CA TYR A 13 4.461 3.433 1.905 1.00 0.00 C ATOM 140 C TYR A 13 3.864 2.201 1.231 1.00 0.00 C ATOM 141 O TYR A 13 3.236 2.299 0.177 1.00 0.00 O ATOM 142 CB TYR A 13 3.459 4.017 2.903 1.00 0.00 C ATOM 143 CG TYR A 13 3.929 5.300 3.551 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.787 5.275 4.644 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.514 6.536 3.072 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.218 6.444 5.240 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.941 7.711 3.661 1.00 0.00 C ATOM 148 CZ TYR A 13 4.793 7.660 4.745 1.00 0.00 C ATOM 149 OH TYR A 13 5.219 8.827 5.335 1.00 0.00 O ATOM 0 H TYR A 13 4.072 5.052 0.630 1.00 0.00 H new ATOM 0 HA TYR A 13 5.363 3.132 2.438 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.515 4.203 2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.260 3.279 3.680 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.122 4.325 5.034 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.846 6.580 2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.884 6.407 6.089 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.610 8.664 3.275 1.00 0.00 H new ATOM 0 HH TYR A 13 4.828 9.593 4.865 1.00 0.00 H new ATOM 159 N SER A 14 4.066 1.041 1.848 1.00 0.00 N ATOM 160 CA SER A 14 3.552 -0.212 1.307 1.00 0.00 C ATOM 161 C SER A 14 3.578 -1.311 2.365 1.00 0.00 C ATOM 162 O SER A 14 4.434 -1.316 3.251 1.00 0.00 O ATOM 163 CB SER A 14 4.372 -0.641 0.089 1.00 0.00 C ATOM 164 OG SER A 14 5.748 -0.744 0.411 1.00 0.00 O ATOM 0 H SER A 14 4.582 0.943 2.723 1.00 0.00 H new ATOM 0 HA SER A 14 2.518 -0.050 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.008 -1.601 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.237 0.081 -0.717 1.00 0.00 H new ATOM 0 HG SER A 14 6.250 -1.021 -0.384 1.00 0.00 H new ATOM 170 N CYS A 15 2.635 -2.241 2.266 1.00 0.00 N ATOM 171 CA CYS A 15 2.548 -3.346 3.213 1.00 0.00 C ATOM 172 C CYS A 15 3.182 -4.609 2.636 1.00 0.00 C ATOM 173 O CYS A 15 3.147 -4.836 1.427 1.00 0.00 O ATOM 174 CB CYS A 15 1.087 -3.618 3.579 1.00 0.00 C ATOM 175 SG CYS A 15 0.818 -5.199 4.442 1.00 0.00 S ATOM 0 H CYS A 15 1.920 -2.252 1.539 1.00 0.00 H new ATOM 0 HA CYS A 15 3.095 -3.064 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.724 -2.806 4.209 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.488 -3.607 2.669 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.429 -5.292 4.799 1.00 0.00 H new ATOM 180 N ASN A 16 3.761 -5.426 3.509 1.00 0.00 N ATOM 181 CA ASN A 16 4.404 -6.665 3.087 1.00 0.00 C ATOM 182 C ASN A 16 3.546 -7.874 3.451 1.00 0.00 C ATOM 183 O ASN A 16 3.609 -8.913 2.794 1.00 0.00 O ATOM 184 CB ASN A 16 5.785 -6.793 3.732 1.00 0.00 C ATOM 185 CG ASN A 16 5.767 -6.454 5.210 1.00 0.00 C ATOM 186 OD1 ASN A 16 4.814 -6.775 5.920 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.823 -5.801 5.680 1.00 0.00 N ATOM 0 H ASN A 16 3.798 -5.253 4.513 1.00 0.00 H new ATOM 0 HA ASN A 16 4.518 -6.635 2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.152 -7.811 3.600 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.485 -6.133 3.219 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.867 -5.545 6.666 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.590 -5.555 5.055 1.00 0.00 H new ATOM 194 N VAL A 17 2.744 -7.729 4.501 1.00 0.00 N ATOM 195 CA VAL A 17 1.873 -8.808 4.951 1.00 0.00 C ATOM 196 C VAL A 17 1.006 -9.327 3.810 1.00 0.00 C ATOM 197 O VAL A 17 1.059 -10.507 3.462 1.00 0.00 O ATOM 198 CB VAL A 17 0.961 -8.348 6.105 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.047 -9.481 6.547 1.00 0.00 C ATOM 200 CG2 VAL A 17 1.795 -7.839 7.271 1.00 0.00 C ATOM 0 H VAL A 17 2.679 -6.875 5.056 1.00 0.00 H new ATOM 0 HA VAL A 17 2.520 -9.610 5.306 1.00 0.00 H new ATOM 0 HB VAL A 17 0.337 -7.528 5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.590 -9.138 7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.575 -9.795 5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.650 -10.323 6.887 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.135 -7.518 8.077 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.445 -8.637 7.630 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.403 -6.996 6.943 1.00 0.00 H new ATOM 210 N CYS A 18 0.208 -8.438 3.229 1.00 0.00 N ATOM 211 CA CYS A 18 -0.672 -8.805 2.125 1.00 0.00 C ATOM 212 C CYS A 18 -0.184 -8.193 0.815 1.00 0.00 C ATOM 213 O CYS A 18 -0.319 -8.793 -0.251 1.00 0.00 O ATOM 214 CB CYS A 18 -2.103 -8.347 2.413 1.00 0.00 C ATOM 215 SG CYS A 18 -2.306 -6.538 2.483 1.00 0.00 S ATOM 0 H CYS A 18 0.152 -7.457 3.504 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.658 -9.890 2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.763 -8.746 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.426 -8.775 3.362 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.283 -6.146 3.722 1.00 0.00 H new ATOM 220 N GLY A 19 0.384 -6.995 0.903 1.00 0.00 N ATOM 221 CA GLY A 19 0.884 -6.322 -0.282 1.00 0.00 C ATOM 222 C GLY A 19 0.009 -5.156 -0.699 1.00 0.00 C ATOM 223 O GLY A 19 -0.719 -5.238 -1.688 1.00 0.00 O ATOM 0 H GLY A 19 0.507 -6.478 1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.896 -5.964 -0.093 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.947 -7.037 -1.103 1.00 0.00 H new ATOM 227 N LYS A 20 0.079 -4.066 0.058 1.00 0.00 N ATOM 228 CA LYS A 20 -0.713 -2.877 -0.237 1.00 0.00 C ATOM 229 C LYS A 20 0.182 -1.652 -0.388 1.00 0.00 C ATOM 230 O LYS A 20 1.393 -1.726 -0.182 1.00 0.00 O ATOM 231 CB LYS A 20 -1.742 -2.637 0.871 1.00 0.00 C ATOM 232 CG LYS A 20 -3.010 -1.956 0.386 1.00 0.00 C ATOM 233 CD LYS A 20 -4.181 -2.233 1.313 1.00 0.00 C ATOM 234 CE LYS A 20 -5.509 -1.912 0.644 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.998 -3.045 -0.190 1.00 0.00 N ATOM 0 H LYS A 20 0.676 -3.981 0.881 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.235 -3.042 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.004 -3.593 1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.288 -2.027 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.844 -0.881 0.319 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.250 -2.304 -0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.168 -3.280 1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.076 -1.639 2.221 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.252 -1.675 1.406 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.397 -1.025 0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.905 -2.787 -0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.301 -3.255 -0.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.130 -3.885 0.409 1.00 0.00 H new ATOM 249 N ALA A 21 -0.422 -0.524 -0.748 1.00 0.00 N ATOM 250 CA ALA A 21 0.320 0.718 -0.924 1.00 0.00 C ATOM 251 C ALA A 21 -0.472 1.910 -0.396 1.00 0.00 C ATOM 252 O ALA A 21 -1.697 1.955 -0.513 1.00 0.00 O ATOM 253 CB ALA A 21 0.668 0.922 -2.391 1.00 0.00 C ATOM 0 H ALA A 21 -1.424 -0.445 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 21 1.243 0.645 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.222 1.853 -2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.280 0.090 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.248 0.969 -2.979 1.00 0.00 H new ATOM 259 N PHE A 22 0.235 2.872 0.187 1.00 0.00 N ATOM 260 CA PHE A 22 -0.403 4.064 0.735 1.00 0.00 C ATOM 261 C PHE A 22 0.458 5.301 0.493 1.00 0.00 C ATOM 262 O PHE A 22 1.679 5.207 0.368 1.00 0.00 O ATOM 263 CB PHE A 22 -0.655 3.890 2.234 1.00 0.00 C ATOM 264 CG PHE A 22 -1.242 2.555 2.592 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.437 1.430 2.678 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.598 2.424 2.842 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.975 0.200 3.006 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.142 1.197 3.172 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.329 0.083 3.255 1.00 0.00 C ATOM 0 H PHE A 22 1.249 2.850 0.292 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.357 4.201 0.227 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.285 4.020 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.328 4.677 2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.622 1.516 2.487 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.238 3.291 2.778 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.337 -0.669 3.068 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.201 1.109 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.751 -0.877 3.514 1.00 0.00 H new ATOM 279 N VAL A 23 -0.189 6.461 0.427 1.00 0.00 N ATOM 280 CA VAL A 23 0.515 7.717 0.201 1.00 0.00 C ATOM 281 C VAL A 23 1.110 8.255 1.497 1.00 0.00 C ATOM 282 O VAL A 23 2.260 8.695 1.530 1.00 0.00 O ATOM 283 CB VAL A 23 -0.418 8.783 -0.404 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.333 10.086 -0.629 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.030 8.279 -1.702 1.00 0.00 C ATOM 0 H VAL A 23 -1.200 6.556 0.527 1.00 0.00 H new ATOM 0 HA VAL A 23 1.319 7.506 -0.504 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.226 8.976 0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.343 10.826 -1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.718 10.453 0.322 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.163 9.914 -1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.686 9.044 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.237 8.056 -2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.606 7.375 -1.506 1.00 0.00 H new ATOM 295 N LEU A 24 0.320 8.217 2.565 1.00 0.00 N ATOM 296 CA LEU A 24 0.769 8.700 3.866 1.00 0.00 C ATOM 297 C LEU A 24 1.081 7.536 4.801 1.00 0.00 C ATOM 298 O LEU A 24 0.783 6.382 4.493 1.00 0.00 O ATOM 299 CB LEU A 24 -0.297 9.601 4.492 1.00 0.00 C ATOM 300 CG LEU A 24 -0.862 10.699 3.591 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.154 11.253 4.170 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.159 11.811 3.400 1.00 0.00 C ATOM 0 H LEU A 24 -0.634 7.857 2.555 1.00 0.00 H new ATOM 0 HA LEU A 24 1.682 9.277 3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.123 8.974 4.828 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.128 10.070 5.379 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.082 10.264 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.541 12.033 3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.888 10.452 4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.960 11.672 5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.261 12.584 2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.411 12.243 4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.059 11.404 2.939 1.00 0.00 H new ATOM 314 N SER A 25 1.681 7.848 5.946 1.00 0.00 N ATOM 315 CA SER A 25 2.034 6.827 6.926 1.00 0.00 C ATOM 316 C SER A 25 0.807 6.385 7.717 1.00 0.00 C ATOM 317 O SER A 25 0.592 5.193 7.934 1.00 0.00 O ATOM 318 CB SER A 25 3.106 7.357 7.880 1.00 0.00 C ATOM 319 OG SER A 25 3.267 6.496 8.994 1.00 0.00 O ATOM 0 H SER A 25 1.932 8.799 6.217 1.00 0.00 H new ATOM 0 HA SER A 25 2.428 5.964 6.390 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.054 7.453 7.350 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.831 8.354 8.224 1.00 0.00 H new ATOM 0 HG SER A 25 3.959 6.856 9.588 1.00 0.00 H new ATOM 325 N ALA A 26 0.005 7.355 8.144 1.00 0.00 N ATOM 326 CA ALA A 26 -1.202 7.067 8.909 1.00 0.00 C ATOM 327 C ALA A 26 -2.085 6.060 8.182 1.00 0.00 C ATOM 328 O ALA A 26 -2.671 5.171 8.801 1.00 0.00 O ATOM 329 CB ALA A 26 -1.973 8.350 9.180 1.00 0.00 C ATOM 0 H ALA A 26 0.169 8.347 7.973 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.904 6.628 9.861 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.872 8.120 9.752 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.347 9.038 9.749 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.253 8.813 8.234 1.00 0.00 H new ATOM 335 N HIS A 27 -2.178 6.204 6.863 1.00 0.00 N ATOM 336 CA HIS A 27 -2.991 5.306 6.051 1.00 0.00 C ATOM 337 C HIS A 27 -2.508 3.865 6.185 1.00 0.00 C ATOM 338 O HIS A 27 -3.309 2.942 6.341 1.00 0.00 O ATOM 339 CB HIS A 27 -2.952 5.735 4.584 1.00 0.00 C ATOM 340 CG HIS A 27 -3.707 6.999 4.309 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.398 7.848 3.268 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.763 7.555 4.947 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.231 8.873 3.277 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.070 8.719 4.286 1.00 0.00 N ATOM 0 H HIS A 27 -1.700 6.934 6.335 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.018 5.361 6.411 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.914 5.868 4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.363 4.935 3.969 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.270 7.158 5.814 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.227 9.697 2.579 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.823 9.360 4.534 1.00 0.00 H new ATOM 352 N LEU A 28 -1.194 3.678 6.122 1.00 0.00 N ATOM 353 CA LEU A 28 -0.604 2.349 6.236 1.00 0.00 C ATOM 354 C LEU A 28 -0.802 1.783 7.639 1.00 0.00 C ATOM 355 O LEU A 28 -1.132 0.610 7.805 1.00 0.00 O ATOM 356 CB LEU A 28 0.888 2.401 5.901 1.00 0.00 C ATOM 357 CG LEU A 28 1.701 1.157 6.260 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.280 -0.023 5.398 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.190 1.430 6.104 1.00 0.00 C ATOM 0 H LEU A 28 -0.517 4.430 5.993 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.107 1.693 5.525 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.993 2.583 4.832 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.325 3.257 6.415 1.00 0.00 H new ATOM 0 HG LEU A 28 1.505 0.907 7.303 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.869 -0.899 5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.223 -0.233 5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.446 0.216 4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.753 0.534 6.364 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.403 1.706 5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.482 2.246 6.765 1.00 0.00 H new ATOM 371 N ASN A 29 -0.598 2.627 8.646 1.00 0.00 N ATOM 372 CA ASN A 29 -0.756 2.212 10.035 1.00 0.00 C ATOM 373 C ASN A 29 -2.149 1.639 10.276 1.00 0.00 C ATOM 374 O ASN A 29 -2.294 0.529 10.788 1.00 0.00 O ATOM 375 CB ASN A 29 -0.509 3.394 10.974 1.00 0.00 C ATOM 376 CG ASN A 29 -1.277 3.270 12.275 1.00 0.00 C ATOM 377 OD1 ASN A 29 -0.886 2.520 13.170 1.00 0.00 O ATOM 378 ND2 ASN A 29 -2.377 4.005 12.386 1.00 0.00 N ATOM 0 H ASN A 29 -0.323 3.602 8.526 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.021 1.434 10.241 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.557 3.466 11.190 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.796 4.319 10.473 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.935 3.962 13.238 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.664 4.613 11.619 1.00 0.00 H new ATOM 385 N GLN A 30 -3.171 2.404 9.904 1.00 0.00 N ATOM 386 CA GLN A 30 -4.552 1.972 10.080 1.00 0.00 C ATOM 387 C GLN A 30 -4.793 0.628 9.401 1.00 0.00 C ATOM 388 O GLN A 30 -5.633 -0.159 9.839 1.00 0.00 O ATOM 389 CB GLN A 30 -5.512 3.021 9.518 1.00 0.00 C ATOM 390 CG GLN A 30 -5.933 4.069 10.535 1.00 0.00 C ATOM 391 CD GLN A 30 -6.605 3.465 11.752 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.007 3.370 12.824 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.857 3.051 11.592 1.00 0.00 N ATOM 0 H GLN A 30 -3.068 3.326 9.479 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.737 1.856 11.148 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.038 3.518 8.672 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.401 2.520 9.136 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.057 4.635 10.852 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.615 4.776 10.062 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.315 3.149 10.686 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.361 2.635 12.375 1.00 0.00 H new ATOM 402 N HIS A 31 -4.052 0.372 8.327 1.00 0.00 N ATOM 403 CA HIS A 31 -4.185 -0.878 7.587 1.00 0.00 C ATOM 404 C HIS A 31 -3.591 -2.042 8.374 1.00 0.00 C ATOM 405 O HIS A 31 -4.227 -3.085 8.536 1.00 0.00 O ATOM 406 CB HIS A 31 -3.499 -0.764 6.226 1.00 0.00 C ATOM 407 CG HIS A 31 -3.349 -2.076 5.519 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.406 -2.743 4.936 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.256 -2.845 5.302 1.00 0.00 C ATOM 410 CE1 HIS A 31 -3.970 -3.865 4.392 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.669 -3.951 4.600 1.00 0.00 N ATOM 0 H HIS A 31 -3.354 1.013 7.950 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.247 -1.071 7.435 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.072 -0.084 5.595 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.513 -0.319 6.361 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.374 -2.420 4.926 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.247 -2.629 5.621 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.575 -4.589 3.866 1.00 0.00 H new ATOM 419 N LEU A 32 -2.368 -1.858 8.860 1.00 0.00 N ATOM 420 CA LEU A 32 -1.687 -2.893 9.630 1.00 0.00 C ATOM 421 C LEU A 32 -2.661 -3.610 10.560 1.00 0.00 C ATOM 422 O LEU A 32 -2.474 -4.782 10.888 1.00 0.00 O ATOM 423 CB LEU A 32 -0.544 -2.283 10.442 1.00 0.00 C ATOM 424 CG LEU A 32 0.612 -1.692 9.635 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.537 -0.888 10.536 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.384 -2.795 8.924 1.00 0.00 C ATOM 0 H LEU A 32 -1.828 -1.002 8.734 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.279 -3.622 8.930 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.955 -1.499 11.078 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.144 -3.052 11.103 1.00 0.00 H new ATOM 0 HG LEU A 32 0.198 -1.021 8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.354 -0.475 9.944 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.978 -0.075 10.999 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.943 -1.537 11.312 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.203 -2.357 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.786 -3.491 9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.716 -3.328 8.247 1.00 0.00 H new ATOM 438 N ARG A 33 -3.702 -2.898 10.981 1.00 0.00 N ATOM 439 CA ARG A 33 -4.706 -3.466 11.872 1.00 0.00 C ATOM 440 C ARG A 33 -5.181 -4.824 11.361 1.00 0.00 C ATOM 441 O ARG A 33 -5.128 -5.822 12.080 1.00 0.00 O ATOM 442 CB ARG A 33 -5.897 -2.515 12.006 1.00 0.00 C ATOM 443 CG ARG A 33 -5.657 -1.373 12.980 1.00 0.00 C ATOM 444 CD ARG A 33 -6.967 -0.772 13.466 1.00 0.00 C ATOM 445 NE ARG A 33 -7.480 -1.461 14.647 1.00 0.00 N ATOM 446 CZ ARG A 33 -8.748 -1.402 15.039 1.00 0.00 C ATOM 447 NH1 ARG A 33 -9.627 -0.690 14.348 1.00 0.00 N ATOM 448 NH2 ARG A 33 -9.139 -2.057 16.125 1.00 0.00 N ATOM 0 H ARG A 33 -3.872 -1.927 10.719 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.249 -3.605 12.852 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.133 -2.102 11.026 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.769 -3.082 12.332 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.083 -1.735 13.833 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.058 -0.601 12.497 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.818 0.283 13.698 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.707 -0.822 12.667 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.829 -2.018 15.201 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.331 -0.185 13.513 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.600 -0.647 14.652 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.466 -2.606 16.659 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.113 -2.011 16.425 1.00 0.00 H new ATOM 462 N VAL A 34 -5.645 -4.852 10.116 1.00 0.00 N ATOM 463 CA VAL A 34 -6.128 -6.087 9.509 1.00 0.00 C ATOM 464 C VAL A 34 -5.132 -7.223 9.706 1.00 0.00 C ATOM 465 O VAL A 34 -5.483 -8.398 9.590 1.00 0.00 O ATOM 466 CB VAL A 34 -6.391 -5.905 8.002 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.344 -4.744 7.762 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.083 -5.695 7.255 1.00 0.00 C ATOM 0 H VAL A 34 -5.697 -4.034 9.508 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.064 -6.339 10.007 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.859 -6.812 7.621 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.518 -4.631 6.692 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.291 -4.941 8.264 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.907 -3.827 8.157 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.287 -5.568 6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.585 -4.804 7.637 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.438 -6.562 7.400 1.00 0.00 H new ATOM 478 N HIS A 35 -3.887 -6.867 10.007 1.00 0.00 N ATOM 479 CA HIS A 35 -2.839 -7.857 10.222 1.00 0.00 C ATOM 480 C HIS A 35 -2.470 -7.946 11.700 1.00 0.00 C ATOM 481 O HIS A 35 -1.294 -8.041 12.053 1.00 0.00 O ATOM 482 CB HIS A 35 -1.601 -7.509 9.395 1.00 0.00 C ATOM 483 CG HIS A 35 -1.891 -7.304 7.940 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.663 -8.172 7.197 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.508 -6.322 7.091 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.741 -7.734 5.953 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.050 -6.612 5.863 1.00 0.00 N ATOM 0 H HIS A 35 -3.580 -5.900 10.107 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.219 -8.827 9.902 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.148 -6.603 9.798 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.867 -8.307 9.502 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.105 -9.020 7.552 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.891 -5.469 7.334 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.278 -8.212 5.147 1.00 0.00 H new