USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 172:sc= -0.991 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= 0.0526 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.468) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -3.41 K(o=-5.1,f=-5.8!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.7 K(o=-5.1,f=-5.6) 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 LYS NZ :NH3+ -148:sc=-0.00507 (180deg=-0.828) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0199 X(o=-0.02,f=-0.02) USER MOD Single : A 25 ASN : amide:sc= -0.238 X(o=-0.24,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.015 USER MOD Single : A 27 HIS : no HD1:sc= -1.64! C(o=-1.6!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.037 -10.584 1.085 1.00 0.00 N ATOM 103 CA LYS A 11 -6.575 -9.253 0.827 1.00 0.00 C ATOM 104 C LYS A 11 -6.027 -8.689 -0.480 1.00 0.00 C ATOM 105 O LYS A 11 -4.832 -8.768 -0.765 1.00 0.00 O ATOM 106 CB LYS A 11 -6.235 -8.311 1.984 1.00 0.00 C ATOM 107 CG LYS A 11 -7.258 -7.207 2.190 1.00 0.00 C ATOM 108 CD LYS A 11 -7.272 -6.722 3.629 1.00 0.00 C ATOM 109 CE LYS A 11 -8.064 -7.661 4.527 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.993 -7.253 5.957 1.00 0.00 N ATOM 0 HA LYS A 11 -7.658 -9.336 0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.150 -8.892 2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.259 -7.861 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.033 -6.372 1.526 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.248 -7.572 1.918 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.249 -6.642 3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.706 -5.723 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.105 -7.678 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.680 -8.676 4.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.545 -7.918 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.002 -7.261 6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.382 -6.295 6.064 1.00 0.00 H new ATOM 124 N PRO A 12 -6.919 -8.104 -1.293 1.00 0.00 N ATOM 125 CA PRO A 12 -6.547 -7.514 -2.582 1.00 0.00 C ATOM 126 C PRO A 12 -5.717 -6.245 -2.420 1.00 0.00 C ATOM 127 O PRO A 12 -5.044 -5.808 -3.354 1.00 0.00 O ATOM 128 CB PRO A 12 -7.897 -7.190 -3.227 1.00 0.00 C ATOM 129 CG PRO A 12 -8.834 -7.024 -2.081 1.00 0.00 C ATOM 130 CD PRO A 12 -8.360 -7.975 -1.017 1.00 0.00 C ATOM 0 HA PRO A 12 -5.927 -8.187 -3.174 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.841 -6.282 -3.827 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.221 -7.992 -3.891 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.827 -5.997 -1.717 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.858 -7.250 -2.378 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.544 -7.583 -0.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.869 -8.937 -1.081 1.00 0.00 H new ATOM 138 N TYR A 13 -5.768 -5.658 -1.229 1.00 0.00 N ATOM 139 CA TYR A 13 -5.021 -4.438 -0.946 1.00 0.00 C ATOM 140 C TYR A 13 -3.771 -4.742 -0.127 1.00 0.00 C ATOM 141 O TYR A 13 -3.841 -4.940 1.086 1.00 0.00 O ATOM 142 CB TYR A 13 -5.904 -3.438 -0.197 1.00 0.00 C ATOM 143 CG TYR A 13 -7.126 -3.007 -0.977 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.299 -3.749 -0.934 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.107 -1.855 -1.755 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.418 -3.360 -1.645 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.221 -1.457 -2.468 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.374 -2.213 -2.410 1.00 0.00 C ATOM 149 OH TYR A 13 -10.486 -1.820 -3.119 1.00 0.00 O ATOM 0 H TYR A 13 -6.319 -6.007 -0.445 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.713 -4.002 -1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.223 -3.883 0.746 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.312 -2.557 0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.337 -4.646 -0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.206 -1.261 -1.803 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.321 -3.950 -1.602 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.190 -0.559 -3.068 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.289 -0.992 -3.604 1.00 0.00 H new ATOM 159 N LYS A 14 -2.625 -4.777 -0.800 1.00 0.00 N ATOM 160 CA LYS A 14 -1.356 -5.054 -0.137 1.00 0.00 C ATOM 161 C LYS A 14 -0.274 -4.089 -0.609 1.00 0.00 C ATOM 162 O LYS A 14 -0.349 -3.546 -1.711 1.00 0.00 O ATOM 163 CB LYS A 14 -0.921 -6.496 -0.407 1.00 0.00 C ATOM 164 CG LYS A 14 -0.054 -7.086 0.692 1.00 0.00 C ATOM 165 CD LYS A 14 -0.070 -8.605 0.661 1.00 0.00 C ATOM 166 CE LYS A 14 0.888 -9.152 -0.386 1.00 0.00 C ATOM 167 NZ LYS A 14 0.268 -9.186 -1.740 1.00 0.00 N ATOM 0 H LYS A 14 -2.549 -4.617 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.497 -4.918 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.808 -7.117 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.373 -6.531 -1.349 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.970 -6.730 0.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.408 -6.737 1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.202 -8.993 1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.080 -8.955 0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.787 -8.536 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.199 -10.158 -0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.652 -9.989 -2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.762 -9.292 -1.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.481 -8.300 -2.242 1.00 0.00 H new ATOM 181 N CYS A 15 0.734 -3.880 0.233 1.00 0.00 N ATOM 182 CA CYS A 15 1.833 -2.981 -0.098 1.00 0.00 C ATOM 183 C CYS A 15 2.872 -3.688 -0.964 1.00 0.00 C ATOM 184 O CYS A 15 3.493 -4.660 -0.537 1.00 0.00 O ATOM 185 CB CYS A 15 2.490 -2.455 1.179 1.00 0.00 C ATOM 186 SG CYS A 15 3.757 -1.178 0.891 1.00 0.00 S ATOM 0 H CYS A 15 0.812 -4.321 1.149 1.00 0.00 H new ATOM 0 HA CYS A 15 1.426 -2.142 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.718 -2.045 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.945 -3.290 1.711 1.00 0.00 H new ATOM 0 HG CYS A 15 4.128 -0.670 2.029 1.00 0.00 H new ATOM 191 N ASN A 16 3.054 -3.191 -2.183 1.00 0.00 N ATOM 192 CA ASN A 16 4.017 -3.775 -3.110 1.00 0.00 C ATOM 193 C ASN A 16 5.425 -3.258 -2.828 1.00 0.00 C ATOM 194 O ASN A 16 6.197 -2.999 -3.751 1.00 0.00 O ATOM 195 CB ASN A 16 3.624 -3.456 -4.554 1.00 0.00 C ATOM 196 CG ASN A 16 2.368 -4.187 -4.986 1.00 0.00 C ATOM 197 OD1 ASN A 16 2.294 -5.414 -4.915 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.371 -3.434 -5.438 1.00 0.00 N ATOM 0 H ASN A 16 2.548 -2.386 -2.552 1.00 0.00 H new ATOM 0 HA ASN A 16 4.011 -4.856 -2.969 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.470 -2.382 -4.657 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.445 -3.725 -5.219 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.501 -3.870 -5.743 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.476 -2.420 -5.480 1.00 0.00 H new ATOM 205 N GLU A 17 5.751 -3.112 -1.548 1.00 0.00 N ATOM 206 CA GLU A 17 7.065 -2.626 -1.145 1.00 0.00 C ATOM 207 C GLU A 17 7.631 -3.468 -0.006 1.00 0.00 C ATOM 208 O GLU A 17 8.809 -3.829 -0.010 1.00 0.00 O ATOM 209 CB GLU A 17 6.983 -1.159 -0.718 1.00 0.00 C ATOM 210 CG GLU A 17 6.667 -0.209 -1.860 1.00 0.00 C ATOM 211 CD GLU A 17 7.893 0.150 -2.677 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.936 0.470 -2.070 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.809 0.110 -3.922 1.00 0.00 O ATOM 0 H GLU A 17 5.123 -3.323 -0.772 1.00 0.00 H new ATOM 0 HA GLU A 17 7.733 -2.710 -2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.218 -1.056 0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.931 -0.868 -0.266 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.922 -0.665 -2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.224 0.702 -1.458 1.00 0.00 H new ATOM 220 N CYS A 18 6.784 -3.779 0.970 1.00 0.00 N ATOM 221 CA CYS A 18 7.197 -4.577 2.117 1.00 0.00 C ATOM 222 C CYS A 18 6.368 -5.854 2.218 1.00 0.00 C ATOM 223 O CYS A 18 6.903 -6.937 2.455 1.00 0.00 O ATOM 224 CB CYS A 18 7.061 -3.765 3.406 1.00 0.00 C ATOM 225 SG CYS A 18 5.390 -3.098 3.692 1.00 0.00 S ATOM 0 H CYS A 18 5.806 -3.490 0.989 1.00 0.00 H new ATOM 0 HA CYS A 18 8.242 -4.853 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.338 -4.395 4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.771 -2.938 3.379 1.00 0.00 H new ATOM 0 HG CYS A 18 4.986 -2.469 2.629 1.00 0.00 H new ATOM 230 N GLY A 19 5.058 -5.719 2.036 1.00 0.00 N ATOM 231 CA GLY A 19 4.176 -6.869 2.111 1.00 0.00 C ATOM 232 C GLY A 19 3.186 -6.768 3.254 1.00 0.00 C ATOM 233 O GLY A 19 3.125 -7.648 4.112 1.00 0.00 O ATOM 0 H GLY A 19 4.592 -4.834 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.632 -6.968 1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.773 -7.773 2.230 1.00 0.00 H new ATOM 237 N LYS A 20 2.409 -5.690 3.267 1.00 0.00 N ATOM 238 CA LYS A 20 1.416 -5.476 4.314 1.00 0.00 C ATOM 239 C LYS A 20 0.037 -5.223 3.712 1.00 0.00 C ATOM 240 O LYS A 20 -0.118 -4.394 2.816 1.00 0.00 O ATOM 241 CB LYS A 20 1.823 -4.293 5.196 1.00 0.00 C ATOM 242 CG LYS A 20 1.276 -4.374 6.611 1.00 0.00 C ATOM 243 CD LYS A 20 1.620 -3.130 7.413 1.00 0.00 C ATOM 244 CE LYS A 20 2.946 -3.285 8.141 1.00 0.00 C ATOM 245 NZ LYS A 20 4.091 -2.812 7.314 1.00 0.00 N ATOM 0 H LYS A 20 2.448 -4.951 2.565 1.00 0.00 H new ATOM 0 HA LYS A 20 1.367 -6.378 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.911 -4.239 5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.476 -3.369 4.733 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.194 -4.499 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.683 -5.254 7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.668 -2.268 6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.828 -2.931 8.135 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.916 -2.723 9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.096 -4.332 8.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.811 -3.561 7.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.756 -2.581 6.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.507 -1.964 7.750 1.00 0.00 H new ATOM 259 N VAL A 21 -0.962 -5.943 4.212 1.00 0.00 N ATOM 260 CA VAL A 21 -2.328 -5.795 3.725 1.00 0.00 C ATOM 261 C VAL A 21 -3.119 -4.824 4.595 1.00 0.00 C ATOM 262 O VAL A 21 -2.810 -4.634 5.771 1.00 0.00 O ATOM 263 CB VAL A 21 -3.061 -7.150 3.690 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.403 -8.088 2.690 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.094 -7.774 5.077 1.00 0.00 C ATOM 0 H VAL A 21 -0.851 -6.634 4.954 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.262 -5.400 2.711 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.089 -6.979 3.369 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.935 -9.040 2.679 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.437 -7.642 1.696 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.365 -8.255 2.977 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.615 -8.730 5.033 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.075 -7.932 5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.616 -7.107 5.764 1.00 0.00 H new ATOM 275 N PHE A 22 -4.143 -4.212 4.009 1.00 0.00 N ATOM 276 CA PHE A 22 -4.979 -3.260 4.730 1.00 0.00 C ATOM 277 C PHE A 22 -6.452 -3.459 4.385 1.00 0.00 C ATOM 278 O PHE A 22 -6.807 -3.673 3.225 1.00 0.00 O ATOM 279 CB PHE A 22 -4.556 -1.827 4.401 1.00 0.00 C ATOM 280 CG PHE A 22 -3.101 -1.557 4.657 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.149 -1.843 3.691 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.684 -1.018 5.863 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.809 -1.597 3.925 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.346 -0.769 6.102 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.407 -1.058 5.131 1.00 0.00 C ATOM 0 H PHE A 22 -4.414 -4.359 3.037 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.847 -3.435 5.798 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.776 -1.623 3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.155 -1.135 4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.458 -2.263 2.745 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.414 -0.790 6.626 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.077 -1.826 3.165 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.035 -0.349 7.047 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.639 -0.863 5.315 1.00 0.00 H new ATOM 295 N THR A 23 -7.306 -3.389 5.401 1.00 0.00 N ATOM 296 CA THR A 23 -8.740 -3.563 5.208 1.00 0.00 C ATOM 297 C THR A 23 -9.321 -2.437 4.359 1.00 0.00 C ATOM 298 O THR A 23 -10.290 -2.637 3.627 1.00 0.00 O ATOM 299 CB THR A 23 -9.487 -3.614 6.554 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.896 -3.725 6.329 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.197 -2.370 7.381 1.00 0.00 C ATOM 0 H THR A 23 -7.029 -3.213 6.367 1.00 0.00 H new ATOM 0 HA THR A 23 -8.876 -4.512 4.690 1.00 0.00 H new ATOM 0 HB THR A 23 -9.138 -4.487 7.105 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.363 -3.758 7.190 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.735 -2.428 8.327 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.127 -2.304 7.576 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.521 -1.485 6.833 1.00 0.00 H new ATOM 309 N GLN A 24 -8.723 -1.255 4.463 1.00 0.00 N ATOM 310 CA GLN A 24 -9.183 -0.098 3.705 1.00 0.00 C ATOM 311 C GLN A 24 -8.140 0.328 2.676 1.00 0.00 C ATOM 312 O GLN A 24 -6.938 0.244 2.925 1.00 0.00 O ATOM 313 CB GLN A 24 -9.492 1.067 4.647 1.00 0.00 C ATOM 314 CG GLN A 24 -10.643 0.789 5.600 1.00 0.00 C ATOM 315 CD GLN A 24 -11.988 0.768 4.900 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.603 1.811 4.680 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.452 -0.425 4.545 1.00 0.00 N ATOM 0 H GLN A 24 -7.919 -1.073 5.064 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.094 -0.380 3.178 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.599 1.301 5.227 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.728 1.951 4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.479 -0.170 6.092 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.656 1.550 6.380 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.909 -1.264 4.747 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.352 -0.502 4.070 1.00 0.00 H new ATOM 326 N ASN A 25 -8.609 0.785 1.520 1.00 0.00 N ATOM 327 CA ASN A 25 -7.716 1.224 0.453 1.00 0.00 C ATOM 328 C ASN A 25 -6.924 2.456 0.878 1.00 0.00 C ATOM 329 O ASN A 25 -5.696 2.477 0.794 1.00 0.00 O ATOM 330 CB ASN A 25 -8.516 1.530 -0.815 1.00 0.00 C ATOM 331 CG ASN A 25 -7.793 2.494 -1.736 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.975 2.087 -2.561 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.092 3.780 -1.598 1.00 0.00 N ATOM 0 H ASN A 25 -9.602 0.861 1.298 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.013 0.417 0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.714 0.601 -1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.483 1.951 -0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.637 4.476 -2.189 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.777 4.072 -0.901 1.00 0.00 H new ATOM 340 N SER A 26 -7.636 3.481 1.336 1.00 0.00 N ATOM 341 CA SER A 26 -7.000 4.719 1.772 1.00 0.00 C ATOM 342 C SER A 26 -5.802 4.427 2.671 1.00 0.00 C ATOM 343 O SER A 26 -4.723 4.991 2.489 1.00 0.00 O ATOM 344 CB SER A 26 -8.006 5.601 2.513 1.00 0.00 C ATOM 345 OG SER A 26 -8.571 4.913 3.616 1.00 0.00 O ATOM 0 H SER A 26 -8.653 3.479 1.415 1.00 0.00 H new ATOM 0 HA SER A 26 -6.647 5.248 0.887 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.512 6.509 2.860 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.797 5.910 1.829 1.00 0.00 H new ATOM 0 HG SER A 26 -9.209 5.498 4.074 1.00 0.00 H new ATOM 351 N HIS A 27 -6.001 3.541 3.642 1.00 0.00 N ATOM 352 CA HIS A 27 -4.939 3.173 4.570 1.00 0.00 C ATOM 353 C HIS A 27 -3.670 2.783 3.817 1.00 0.00 C ATOM 354 O HIS A 27 -2.577 3.252 4.136 1.00 0.00 O ATOM 355 CB HIS A 27 -5.391 2.017 5.464 1.00 0.00 C ATOM 356 CG HIS A 27 -6.443 2.404 6.457 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.253 1.486 7.091 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.814 3.619 6.925 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.079 2.120 7.905 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.833 3.415 7.823 1.00 0.00 N ATOM 0 H HIS A 27 -6.888 3.065 3.806 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.719 4.040 5.193 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.774 1.212 4.837 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.527 1.622 5.998 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.388 4.571 6.645 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.828 1.658 8.531 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.321 4.145 8.342 1.00 0.00 H new ATOM 368 N LEU A 28 -3.823 1.922 2.817 1.00 0.00 N ATOM 369 CA LEU A 28 -2.690 1.468 2.018 1.00 0.00 C ATOM 370 C LEU A 28 -2.048 2.633 1.272 1.00 0.00 C ATOM 371 O LEU A 28 -0.847 2.876 1.392 1.00 0.00 O ATOM 372 CB LEU A 28 -3.138 0.395 1.025 1.00 0.00 C ATOM 373 CG LEU A 28 -2.159 0.077 -0.106 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.938 -0.652 0.434 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.842 -0.751 -1.185 1.00 0.00 C ATOM 0 H LEU A 28 -4.720 1.524 2.540 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.949 1.041 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.335 -0.524 1.578 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.083 0.709 0.583 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.829 1.016 -0.550 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.253 -0.870 -0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.436 -0.025 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.250 -1.585 0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.131 -0.968 -1.982 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.200 -1.686 -0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.685 -0.193 -1.593 1.00 0.00 H new ATOM 387 N VAL A 29 -2.858 3.353 0.501 1.00 0.00 N ATOM 388 CA VAL A 29 -2.371 4.495 -0.263 1.00 0.00 C ATOM 389 C VAL A 29 -1.495 5.399 0.598 1.00 0.00 C ATOM 390 O VAL A 29 -0.448 5.872 0.154 1.00 0.00 O ATOM 391 CB VAL A 29 -3.535 5.324 -0.838 1.00 0.00 C ATOM 392 CG1 VAL A 29 -3.006 6.520 -1.614 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.422 4.456 -1.717 1.00 0.00 C ATOM 0 H VAL A 29 -3.854 3.165 0.389 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.778 4.095 -1.086 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.138 5.697 -0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.843 7.094 -2.013 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.416 7.152 -0.950 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.380 6.172 -2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.239 5.057 -2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.834 4.052 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.829 3.636 -1.126 1.00 0.00 H new ATOM 403 N ARG A 30 -1.929 5.633 1.832 1.00 0.00 N ATOM 404 CA ARG A 30 -1.184 6.481 2.755 1.00 0.00 C ATOM 405 C ARG A 30 -0.006 5.723 3.360 1.00 0.00 C ATOM 406 O ARG A 30 1.073 6.284 3.554 1.00 0.00 O ATOM 407 CB ARG A 30 -2.103 6.989 3.868 1.00 0.00 C ATOM 408 CG ARG A 30 -2.784 8.307 3.542 1.00 0.00 C ATOM 409 CD ARG A 30 -3.781 8.152 2.403 1.00 0.00 C ATOM 410 NE ARG A 30 -4.829 9.168 2.451 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.523 9.559 1.388 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.281 9.022 0.200 1.00 0.00 N ATOM 413 NH2 ARG A 30 -6.462 10.488 1.512 1.00 0.00 N ATOM 0 H ARG A 30 -2.792 5.248 2.216 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.797 7.332 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.865 6.236 4.070 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.521 7.107 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.297 8.682 4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.033 9.049 3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.256 8.218 1.450 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.234 7.162 2.450 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.040 9.601 3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.560 8.307 0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.815 9.324 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.652 10.903 2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.994 10.787 0.695 1.00 0.00 H new ATOM 427 N HIS A 31 -0.221 4.445 3.656 1.00 0.00 N ATOM 428 CA HIS A 31 0.824 3.609 4.238 1.00 0.00 C ATOM 429 C HIS A 31 2.149 3.810 3.510 1.00 0.00 C ATOM 430 O HIS A 31 3.173 4.093 4.132 1.00 0.00 O ATOM 431 CB HIS A 31 0.417 2.136 4.184 1.00 0.00 C ATOM 432 CG HIS A 31 1.570 1.191 4.324 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.134 0.866 5.540 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.265 0.498 3.392 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.127 0.015 5.349 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.227 -0.225 4.054 1.00 0.00 N ATOM 0 H HIS A 31 -1.108 3.966 3.503 1.00 0.00 H new ATOM 0 HA HIS A 31 0.954 3.904 5.279 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.303 1.937 4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.089 1.942 3.238 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.832 1.226 6.445 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.095 0.511 2.326 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.751 -0.412 6.121 1.00 0.00 H new ATOM 444 N ARG A 32 2.122 3.661 2.190 1.00 0.00 N ATOM 445 CA ARG A 32 3.322 3.824 1.378 1.00 0.00 C ATOM 446 C ARG A 32 4.181 4.971 1.901 1.00 0.00 C ATOM 447 O ARG A 32 5.402 4.966 1.750 1.00 0.00 O ATOM 448 CB ARG A 32 2.945 4.080 -0.082 1.00 0.00 C ATOM 449 CG ARG A 32 2.503 2.830 -0.826 1.00 0.00 C ATOM 450 CD ARG A 32 1.496 3.158 -1.917 1.00 0.00 C ATOM 451 NE ARG A 32 2.063 4.035 -2.939 1.00 0.00 N ATOM 452 CZ ARG A 32 1.332 4.829 -3.713 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.013 4.857 -3.583 1.00 0.00 N ATOM 454 NH2 ARG A 32 1.921 5.598 -4.621 1.00 0.00 N ATOM 0 H ARG A 32 1.282 3.428 1.660 1.00 0.00 H new ATOM 0 HA ARG A 32 3.900 2.902 1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.142 4.816 -0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.800 4.516 -0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.372 2.341 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.062 2.123 -0.123 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.152 2.234 -2.382 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.623 3.636 -1.473 1.00 0.00 H new ATOM 0 HE ARG A 32 3.075 4.038 -3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.443 4.268 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.545 5.468 -4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.936 5.579 -4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.359 6.208 -5.215 1.00 0.00 H new ATOM 468 N GLY A 33 3.533 5.955 2.518 1.00 0.00 N ATOM 469 CA GLY A 33 4.253 7.096 3.054 1.00 0.00 C ATOM 470 C GLY A 33 5.543 6.696 3.742 1.00 0.00 C ATOM 471 O GLY A 33 6.524 7.441 3.718 1.00 0.00 O ATOM 0 H GLY A 33 2.523 5.982 2.656 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.477 7.793 2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.615 7.624 3.763 1.00 0.00 H new ATOM 475 N ILE A 34 5.543 5.519 4.358 1.00 0.00 N ATOM 476 CA ILE A 34 6.723 5.023 5.056 1.00 0.00 C ATOM 477 C ILE A 34 7.671 4.311 4.097 1.00 0.00 C ATOM 478 O ILE A 34 8.443 3.441 4.501 1.00 0.00 O ATOM 479 CB ILE A 34 6.339 4.056 6.192 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.754 2.765 5.617 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.349 4.718 7.138 1.00 0.00 C ATOM 482 CD1 ILE A 34 5.877 1.579 6.547 1.00 0.00 C ATOM 0 H ILE A 34 4.740 4.891 4.388 1.00 0.00 H new ATOM 0 HA ILE A 34 7.226 5.891 5.482 1.00 0.00 H new ATOM 0 HB ILE A 34 7.238 3.805 6.755 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.702 2.925 5.383 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.258 2.534 4.678 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.087 4.023 7.935 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.800 5.612 7.569 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.450 4.995 6.588 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.441 0.699 6.074 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.929 1.392 6.761 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.349 1.790 7.477 1.00 0.00 H new ATOM 494 N HIS A 35 7.608 4.687 2.823 1.00 0.00 N ATOM 495 CA HIS A 35 8.463 4.087 1.805 1.00 0.00 C ATOM 496 C HIS A 35 9.066 5.158 0.902 1.00 0.00 C ATOM 497 O HIS A 35 10.276 5.183 0.673 1.00 0.00 O ATOM 498 CB HIS A 35 7.667 3.085 0.968 1.00 0.00 C ATOM 499 CG HIS A 35 7.398 1.793 1.675 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.351 0.808 1.833 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.275 1.327 2.270 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.825 -0.208 2.492 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.567 0.081 2.770 1.00 0.00 N ATOM 0 H HIS A 35 6.974 5.404 2.471 1.00 0.00 H new ATOM 0 HA HIS A 35 9.275 3.564 2.309 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.718 3.537 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.213 2.879 0.047 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.327 1.839 2.339 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.337 -1.121 2.759 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.917 -0.523 3.274 1.00 0.00 H new