USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 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 -139:sc= -0.862 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.113 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.92 K(o=-6,f=-9.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.14! C(o=-6!,f=-6.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.749 X(o=-0.75,f=-0.62) 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= -0.0955 X(o=-0.095,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.99) USER MOD Single : A 30 GLN : amide:sc= -1.76 K(o=-1.8,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.491 5.811 -4.377 1.00 0.00 N ATOM 103 CA LYS A 11 3.221 5.236 -3.064 1.00 0.00 C ATOM 104 C LYS A 11 4.502 4.704 -2.429 1.00 0.00 C ATOM 105 O LYS A 11 4.909 3.564 -2.656 1.00 0.00 O ATOM 106 CB LYS A 11 2.191 4.110 -3.180 1.00 0.00 C ATOM 107 CG LYS A 11 0.885 4.544 -3.823 1.00 0.00 C ATOM 108 CD LYS A 11 1.009 4.628 -5.335 1.00 0.00 C ATOM 109 CE LYS A 11 -0.344 4.479 -6.015 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.307 4.940 -7.430 1.00 0.00 N ATOM 0 HA LYS A 11 2.820 6.023 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.620 3.295 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.983 3.715 -2.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.097 3.838 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.588 5.515 -3.427 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.453 5.584 -5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.683 3.849 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.654 3.435 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.091 5.052 -5.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.247 4.822 -7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.036 5.943 -7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.388 4.377 -7.961 1.00 0.00 H new ATOM 124 N PRO A 12 5.153 5.547 -1.613 1.00 0.00 N ATOM 125 CA PRO A 12 6.396 5.182 -0.927 1.00 0.00 C ATOM 126 C PRO A 12 6.171 4.142 0.165 1.00 0.00 C ATOM 127 O PRO A 12 7.070 3.366 0.491 1.00 0.00 O ATOM 128 CB PRO A 12 6.866 6.505 -0.318 1.00 0.00 C ATOM 129 CG PRO A 12 5.623 7.310 -0.156 1.00 0.00 C ATOM 130 CD PRO A 12 4.725 6.920 -1.298 1.00 0.00 C ATOM 0 HA PRO A 12 7.119 4.729 -1.606 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.362 6.346 0.639 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.582 7.008 -0.968 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.147 7.104 0.803 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.843 8.377 -0.180 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.673 6.958 -1.014 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.849 7.586 -2.152 1.00 0.00 H new ATOM 138 N TYR A 13 4.968 4.132 0.728 1.00 0.00 N ATOM 139 CA TYR A 13 4.626 3.188 1.785 1.00 0.00 C ATOM 140 C TYR A 13 3.987 1.930 1.207 1.00 0.00 C ATOM 141 O TYR A 13 3.290 1.983 0.194 1.00 0.00 O ATOM 142 CB TYR A 13 3.677 3.840 2.792 1.00 0.00 C ATOM 143 CG TYR A 13 4.244 5.080 3.445 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.063 4.987 4.564 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.961 6.345 2.944 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.583 6.117 5.164 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.478 7.480 3.537 1.00 0.00 C ATOM 148 CZ TYR A 13 5.288 7.361 4.647 1.00 0.00 C ATOM 149 OH TYR A 13 5.804 8.490 5.241 1.00 0.00 O ATOM 0 H TYR A 13 4.213 4.767 0.470 1.00 0.00 H new ATOM 0 HA TYR A 13 5.546 2.904 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.747 4.099 2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.428 3.114 3.566 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.297 4.014 4.971 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.326 6.442 2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.217 6.027 6.033 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.249 8.455 3.134 1.00 0.00 H new ATOM 0 HH TYR A 13 5.501 9.284 4.753 1.00 0.00 H new ATOM 159 N SER A 14 4.230 0.797 1.859 1.00 0.00 N ATOM 160 CA SER A 14 3.681 -0.477 1.409 1.00 0.00 C ATOM 161 C SER A 14 3.505 -1.437 2.582 1.00 0.00 C ATOM 162 O SER A 14 4.108 -1.259 3.641 1.00 0.00 O ATOM 163 CB SER A 14 4.594 -1.105 0.354 1.00 0.00 C ATOM 164 OG SER A 14 5.728 -1.706 0.954 1.00 0.00 O ATOM 0 H SER A 14 4.803 0.735 2.700 1.00 0.00 H new ATOM 0 HA SER A 14 2.703 -0.288 0.967 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.039 -1.853 -0.213 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.915 -0.342 -0.355 1.00 0.00 H new ATOM 0 HG SER A 14 6.295 -2.102 0.259 1.00 0.00 H new ATOM 170 N CYS A 15 2.675 -2.455 2.385 1.00 0.00 N ATOM 171 CA CYS A 15 2.417 -3.444 3.424 1.00 0.00 C ATOM 172 C CYS A 15 3.164 -4.743 3.136 1.00 0.00 C ATOM 173 O CYS A 15 2.981 -5.357 2.086 1.00 0.00 O ATOM 174 CB CYS A 15 0.916 -3.720 3.534 1.00 0.00 C ATOM 175 SG CYS A 15 0.499 -5.170 4.556 1.00 0.00 S ATOM 0 H CYS A 15 2.169 -2.617 1.514 1.00 0.00 H new ATOM 0 HA CYS A 15 2.776 -3.041 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.426 -2.841 3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.510 -3.866 2.533 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.466 -5.835 3.993 1.00 0.00 H new ATOM 180 N ASN A 16 4.007 -5.156 4.078 1.00 0.00 N ATOM 181 CA ASN A 16 4.783 -6.381 3.925 1.00 0.00 C ATOM 182 C ASN A 16 4.089 -7.553 4.614 1.00 0.00 C ATOM 183 O ASN A 16 4.732 -8.365 5.280 1.00 0.00 O ATOM 184 CB ASN A 16 6.188 -6.195 4.502 1.00 0.00 C ATOM 185 CG ASN A 16 7.081 -7.394 4.246 1.00 0.00 C ATOM 186 OD1 ASN A 16 7.390 -7.719 3.100 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.499 -8.059 5.317 1.00 0.00 N ATOM 0 H ASN A 16 4.170 -4.660 4.954 1.00 0.00 H new ATOM 0 HA ASN A 16 4.861 -6.602 2.861 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.643 -5.306 4.064 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.117 -6.021 5.576 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.101 -8.875 5.208 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.218 -7.754 6.249 1.00 0.00 H new ATOM 194 N VAL A 17 2.773 -7.635 4.448 1.00 0.00 N ATOM 195 CA VAL A 17 1.992 -8.708 5.052 1.00 0.00 C ATOM 196 C VAL A 17 1.081 -9.370 4.024 1.00 0.00 C ATOM 197 O VAL A 17 1.046 -10.595 3.907 1.00 0.00 O ATOM 198 CB VAL A 17 1.135 -8.189 6.222 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.304 -9.315 6.817 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.017 -7.548 7.283 1.00 0.00 C ATOM 0 H VAL A 17 2.225 -6.971 3.900 1.00 0.00 H new ATOM 0 HA VAL A 17 2.703 -9.443 5.430 1.00 0.00 H new ATOM 0 HB VAL A 17 0.452 -7.429 5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.295 -8.929 7.642 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.355 -9.725 6.051 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.965 -10.100 7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.396 -7.187 8.103 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.725 -8.285 7.662 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.563 -6.712 6.846 1.00 0.00 H new ATOM 210 N CYS A 18 0.344 -8.551 3.281 1.00 0.00 N ATOM 211 CA CYS A 18 -0.569 -9.056 2.262 1.00 0.00 C ATOM 212 C CYS A 18 -0.181 -8.537 0.880 1.00 0.00 C ATOM 213 O CYS A 18 -0.171 -9.286 -0.096 1.00 0.00 O ATOM 214 CB CYS A 18 -2.007 -8.647 2.587 1.00 0.00 C ATOM 215 SG CYS A 18 -2.305 -6.851 2.506 1.00 0.00 S ATOM 0 H CYS A 18 0.361 -7.535 3.365 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.501 -10.144 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.682 -9.148 1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.257 -9.001 3.587 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.548 -6.604 2.795 1.00 0.00 H new ATOM 220 N GLY A 19 0.138 -7.248 0.805 1.00 0.00 N ATOM 221 CA GLY A 19 0.522 -6.651 -0.460 1.00 0.00 C ATOM 222 C GLY A 19 -0.305 -5.427 -0.798 1.00 0.00 C ATOM 223 O GLY A 19 -1.166 -5.473 -1.678 1.00 0.00 O ATOM 0 H GLY A 19 0.137 -6.607 1.598 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.576 -6.375 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.414 -7.389 -1.254 1.00 0.00 H new ATOM 227 N LYS A 20 -0.047 -4.328 -0.097 1.00 0.00 N ATOM 228 CA LYS A 20 -0.773 -3.085 -0.326 1.00 0.00 C ATOM 229 C LYS A 20 0.185 -1.901 -0.407 1.00 0.00 C ATOM 230 O LYS A 20 1.351 -2.008 -0.027 1.00 0.00 O ATOM 231 CB LYS A 20 -1.794 -2.853 0.790 1.00 0.00 C ATOM 232 CG LYS A 20 -3.002 -2.044 0.352 1.00 0.00 C ATOM 233 CD LYS A 20 -4.195 -2.285 1.262 1.00 0.00 C ATOM 234 CE LYS A 20 -4.922 -3.571 0.898 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.889 -3.365 -0.216 1.00 0.00 N ATOM 0 H LYS A 20 0.661 -4.273 0.636 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.297 -3.171 -1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.131 -3.818 1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.304 -2.340 1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.751 -0.983 0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.266 -2.308 -0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.860 -2.336 2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.884 -1.443 1.191 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.195 -4.331 0.612 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.451 -3.949 1.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.364 -4.264 -0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.598 -2.659 0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.381 -3.028 -1.059 1.00 0.00 H new ATOM 249 N ALA A 21 -0.314 -0.774 -0.902 1.00 0.00 N ATOM 250 CA ALA A 21 0.497 0.431 -1.029 1.00 0.00 C ATOM 251 C ALA A 21 -0.278 1.664 -0.579 1.00 0.00 C ATOM 252 O ALA A 21 -1.483 1.770 -0.807 1.00 0.00 O ATOM 253 CB ALA A 21 0.973 0.598 -2.464 1.00 0.00 C ATOM 0 H ALA A 21 -1.277 -0.670 -1.222 1.00 0.00 H new ATOM 0 HA ALA A 21 1.366 0.324 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.577 1.502 -2.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.572 -0.266 -2.751 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.111 0.678 -3.126 1.00 0.00 H new ATOM 259 N PHE A 22 0.422 2.595 0.062 1.00 0.00 N ATOM 260 CA PHE A 22 -0.202 3.822 0.546 1.00 0.00 C ATOM 261 C PHE A 22 0.690 5.029 0.272 1.00 0.00 C ATOM 262 O PHE A 22 1.911 4.904 0.173 1.00 0.00 O ATOM 263 CB PHE A 22 -0.490 3.715 2.045 1.00 0.00 C ATOM 264 CG PHE A 22 -1.340 2.532 2.409 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.760 1.303 2.681 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.719 2.648 2.481 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.540 0.213 3.016 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.504 1.561 2.816 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.914 0.342 3.085 1.00 0.00 C ATOM 0 H PHE A 22 1.420 2.523 0.258 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.142 3.959 0.012 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.455 3.653 2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.988 4.626 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.314 1.196 2.631 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.186 3.599 2.273 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.076 -0.740 3.224 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.578 1.665 2.867 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.525 -0.509 3.349 1.00 0.00 H new ATOM 279 N VAL A 23 0.070 6.199 0.150 1.00 0.00 N ATOM 280 CA VAL A 23 0.806 7.430 -0.111 1.00 0.00 C ATOM 281 C VAL A 23 1.432 7.979 1.166 1.00 0.00 C ATOM 282 O VAL A 23 2.561 8.471 1.155 1.00 0.00 O ATOM 283 CB VAL A 23 -0.105 8.509 -0.727 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.671 9.797 -0.955 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.718 8.009 -2.027 1.00 0.00 C ATOM 0 H VAL A 23 -0.940 6.320 0.228 1.00 0.00 H new ATOM 0 HA VAL A 23 1.595 7.181 -0.821 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.914 8.720 -0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.011 10.547 -1.391 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.057 10.162 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.502 9.606 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.359 8.784 -2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.075 7.769 -2.735 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.311 7.116 -1.830 1.00 0.00 H new ATOM 295 N LEU A 24 0.693 7.890 2.266 1.00 0.00 N ATOM 296 CA LEU A 24 1.175 8.376 3.554 1.00 0.00 C ATOM 297 C LEU A 24 1.380 7.223 4.530 1.00 0.00 C ATOM 298 O LEU A 24 0.928 6.103 4.287 1.00 0.00 O ATOM 299 CB LEU A 24 0.190 9.388 4.141 1.00 0.00 C ATOM 300 CG LEU A 24 -0.232 10.530 3.215 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.331 11.361 3.859 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.965 11.403 2.866 1.00 0.00 C ATOM 0 H LEU A 24 -0.243 7.485 2.292 1.00 0.00 H new ATOM 0 HA LEU A 24 2.136 8.865 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.706 8.852 4.456 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.635 9.820 5.038 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.624 10.100 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.618 12.169 3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.196 10.729 4.057 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.967 11.782 4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.647 12.210 2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.386 11.825 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.721 10.800 2.363 1.00 0.00 H new ATOM 314 N SER A 25 2.061 7.504 5.636 1.00 0.00 N ATOM 315 CA SER A 25 2.326 6.489 6.650 1.00 0.00 C ATOM 316 C SER A 25 1.071 6.195 7.465 1.00 0.00 C ATOM 317 O SER A 25 0.763 5.039 7.757 1.00 0.00 O ATOM 318 CB SER A 25 3.455 6.946 7.576 1.00 0.00 C ATOM 319 OG SER A 25 3.925 5.873 8.373 1.00 0.00 O ATOM 0 H SER A 25 2.440 8.426 5.853 1.00 0.00 H new ATOM 0 HA SER A 25 2.630 5.574 6.142 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.276 7.349 6.983 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.100 7.752 8.218 1.00 0.00 H new ATOM 0 HG SER A 25 4.647 6.190 8.955 1.00 0.00 H new ATOM 325 N ALA A 26 0.349 7.250 7.831 1.00 0.00 N ATOM 326 CA ALA A 26 -0.873 7.106 8.611 1.00 0.00 C ATOM 327 C ALA A 26 -1.830 6.117 7.955 1.00 0.00 C ATOM 328 O ALA A 26 -2.466 5.309 8.633 1.00 0.00 O ATOM 329 CB ALA A 26 -1.548 8.458 8.789 1.00 0.00 C ATOM 0 H ALA A 26 0.590 8.214 7.599 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.604 6.714 9.592 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.460 8.335 9.374 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.872 9.137 9.309 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.797 8.872 7.812 1.00 0.00 H new ATOM 335 N HIS A 27 -1.929 6.186 6.631 1.00 0.00 N ATOM 336 CA HIS A 27 -2.810 5.296 5.883 1.00 0.00 C ATOM 337 C HIS A 27 -2.360 3.845 6.020 1.00 0.00 C ATOM 338 O HIS A 27 -3.183 2.938 6.147 1.00 0.00 O ATOM 339 CB HIS A 27 -2.840 5.696 4.407 1.00 0.00 C ATOM 340 CG HIS A 27 -3.640 6.933 4.138 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.504 7.682 2.988 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.591 7.551 4.877 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.336 8.708 3.032 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.007 8.651 4.169 1.00 0.00 N ATOM 0 H HIS A 27 -1.410 6.849 6.054 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.814 5.387 6.297 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.818 5.851 4.060 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.253 4.872 3.824 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.955 7.237 5.844 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.448 9.464 2.269 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.719 9.316 4.471 1.00 0.00 H new ATOM 352 N LEU A 28 -1.049 3.632 5.991 1.00 0.00 N ATOM 353 CA LEU A 28 -0.488 2.291 6.111 1.00 0.00 C ATOM 354 C LEU A 28 -0.785 1.698 7.485 1.00 0.00 C ATOM 355 O LEU A 28 -1.235 0.558 7.595 1.00 0.00 O ATOM 356 CB LEU A 28 1.023 2.325 5.874 1.00 0.00 C ATOM 357 CG LEU A 28 1.778 1.029 6.170 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.293 -0.091 5.263 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.277 1.236 6.010 1.00 0.00 C ATOM 0 H LEU A 28 -0.354 4.371 5.885 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.954 1.660 5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.201 2.596 4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.449 3.119 6.488 1.00 0.00 H new ATOM 0 HG LEU A 28 1.579 0.744 7.203 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.842 -1.005 5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.228 -0.257 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.461 0.185 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.798 0.303 6.225 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.494 1.546 4.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.614 2.007 6.703 1.00 0.00 H new ATOM 371 N ASN A 29 -0.533 2.480 8.529 1.00 0.00 N ATOM 372 CA ASN A 29 -0.775 2.033 9.896 1.00 0.00 C ATOM 373 C ASN A 29 -2.206 1.529 10.058 1.00 0.00 C ATOM 374 O ASN A 29 -2.433 0.425 10.552 1.00 0.00 O ATOM 375 CB ASN A 29 -0.508 3.172 10.882 1.00 0.00 C ATOM 376 CG ASN A 29 0.963 3.526 10.973 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.830 2.664 10.829 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.252 4.799 11.213 1.00 0.00 N ATOM 0 H ASN A 29 -0.161 3.427 8.455 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.093 1.210 10.109 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.072 4.053 10.576 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.872 2.887 11.869 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.225 5.096 11.285 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.501 5.480 11.326 1.00 0.00 H new ATOM 385 N GLN A 30 -3.166 2.347 9.638 1.00 0.00 N ATOM 386 CA GLN A 30 -4.575 1.984 9.737 1.00 0.00 C ATOM 387 C GLN A 30 -4.837 0.633 9.079 1.00 0.00 C ATOM 388 O GLN A 30 -5.687 -0.135 9.530 1.00 0.00 O ATOM 389 CB GLN A 30 -5.447 3.059 9.086 1.00 0.00 C ATOM 390 CG GLN A 30 -5.878 4.156 10.046 1.00 0.00 C ATOM 391 CD GLN A 30 -4.723 4.709 10.857 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.066 5.667 10.450 1.00 0.00 O ATOM 393 NE2 GLN A 30 -4.468 4.106 12.012 1.00 0.00 N ATOM 0 H GLN A 30 -2.994 3.264 9.226 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.831 1.909 10.794 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.899 3.507 8.258 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.335 2.588 8.663 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.341 4.966 9.482 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.637 3.764 10.723 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.038 3.315 12.311 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.702 4.434 12.600 1.00 0.00 H new ATOM 402 N HIS A 31 -4.101 0.349 8.009 1.00 0.00 N ATOM 403 CA HIS A 31 -4.253 -0.911 7.289 1.00 0.00 C ATOM 404 C HIS A 31 -3.740 -2.080 8.124 1.00 0.00 C ATOM 405 O HIS A 31 -4.473 -3.032 8.394 1.00 0.00 O ATOM 406 CB HIS A 31 -3.506 -0.854 5.956 1.00 0.00 C ATOM 407 CG HIS A 31 -3.492 -2.159 5.221 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.636 -2.774 4.758 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.464 -2.965 4.868 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.312 -3.903 4.154 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.999 -4.042 4.206 1.00 0.00 N ATOM 0 H HIS A 31 -3.394 0.974 7.621 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.315 -1.065 7.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.966 -0.095 5.323 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.479 -0.538 6.138 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.417 -2.793 5.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.003 -4.595 3.695 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.469 -4.822 3.818 1.00 0.00 H new ATOM 419 N LEU A 32 -2.477 -2.002 8.529 1.00 0.00 N ATOM 420 CA LEU A 32 -1.865 -3.054 9.333 1.00 0.00 C ATOM 421 C LEU A 32 -2.831 -3.554 10.402 1.00 0.00 C ATOM 422 O LEU A 32 -2.743 -4.699 10.845 1.00 0.00 O ATOM 423 CB LEU A 32 -0.582 -2.541 9.989 1.00 0.00 C ATOM 424 CG LEU A 32 0.481 -1.986 9.041 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.461 -1.102 9.796 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.214 -3.119 8.339 1.00 0.00 C ATOM 0 H LEU A 32 -1.857 -1.221 8.314 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.621 -3.886 8.672 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.849 -1.760 10.701 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.140 -3.356 10.562 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.016 -1.378 8.285 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.210 -0.716 9.105 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.924 -0.270 10.251 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.952 -1.686 10.575 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.967 -2.705 7.668 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.699 -3.754 9.081 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.502 -3.712 7.764 1.00 0.00 H new ATOM 438 N ARG A 33 -3.754 -2.689 10.810 1.00 0.00 N ATOM 439 CA ARG A 33 -4.738 -3.043 11.826 1.00 0.00 C ATOM 440 C ARG A 33 -5.333 -4.421 11.549 1.00 0.00 C ATOM 441 O ARG A 33 -5.410 -5.266 12.441 1.00 0.00 O ATOM 442 CB ARG A 33 -5.851 -1.996 11.876 1.00 0.00 C ATOM 443 CG ARG A 33 -5.360 -0.601 12.228 1.00 0.00 C ATOM 444 CD ARG A 33 -5.351 -0.377 13.732 1.00 0.00 C ATOM 445 NE ARG A 33 -4.329 0.584 14.137 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.056 0.262 14.338 1.00 0.00 C ATOM 447 NH1 ARG A 33 -2.651 -0.989 14.174 1.00 0.00 N ATOM 448 NH2 ARG A 33 -2.185 1.194 14.705 1.00 0.00 N ATOM 0 H ARG A 33 -3.841 -1.738 10.452 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.232 -3.071 12.791 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.350 -1.963 10.908 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.596 -2.305 12.609 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.355 -0.457 11.832 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.000 0.142 11.752 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.330 -0.020 14.051 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.177 -1.326 14.239 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.608 1.556 14.273 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.317 -1.708 13.893 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.673 -1.233 14.329 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.493 2.158 14.833 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.208 0.946 14.859 1.00 0.00 H new ATOM 462 N VAL A 34 -5.753 -4.640 10.307 1.00 0.00 N ATOM 463 CA VAL A 34 -6.341 -5.914 9.913 1.00 0.00 C ATOM 464 C VAL A 34 -5.436 -7.079 10.296 1.00 0.00 C ATOM 465 O VAL A 34 -5.911 -8.155 10.662 1.00 0.00 O ATOM 466 CB VAL A 34 -6.609 -5.963 8.397 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.442 -4.768 7.962 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.298 -6.018 7.626 1.00 0.00 C ATOM 0 H VAL A 34 -5.697 -3.951 9.557 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.288 -6.004 10.445 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.174 -6.869 8.175 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.621 -4.821 6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.396 -4.778 8.489 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.908 -3.847 8.196 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.506 -6.052 6.557 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.705 -5.132 7.852 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.742 -6.910 7.916 1.00 0.00 H new ATOM 478 N HIS A 35 -4.128 -6.858 10.210 1.00 0.00 N ATOM 479 CA HIS A 35 -3.154 -7.890 10.549 1.00 0.00 C ATOM 480 C HIS A 35 -2.832 -7.864 12.041 1.00 0.00 C ATOM 481 O HIS A 35 -1.670 -7.947 12.438 1.00 0.00 O ATOM 482 CB HIS A 35 -1.873 -7.699 9.736 1.00 0.00 C ATOM 483 CG HIS A 35 -2.118 -7.495 8.273 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.829 -8.386 7.497 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.743 -6.493 7.444 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.879 -7.942 6.254 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.228 -6.795 6.195 1.00 0.00 N ATOM 0 H HIS A 35 -3.718 -5.974 9.909 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.589 -8.859 10.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.328 -6.840 10.128 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.233 -8.571 9.871 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.169 -5.619 7.714 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.369 -8.434 5.427 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.105 -6.226 5.358 1.00 0.00 H new