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 109:sc= 0.23 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.107 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.669 K(o=-4,f=-6.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.69! C(o=-4!,f=-7.5!) USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= -2.06 (180deg=-6.66!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.181 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0262) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.293 X(o=-0.29,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.0623 K(o=-0.062,f=-1.9!) USER MOD Single : A 30 GLN : amide:sc= -0.163 K(o=-0.16,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.330 4.760 -4.472 1.00 0.00 N ATOM 103 CA LYS A 11 3.930 5.202 -3.141 1.00 0.00 C ATOM 104 C LYS A 11 5.063 5.007 -2.139 1.00 0.00 C ATOM 105 O LYS A 11 5.822 4.040 -2.205 1.00 0.00 O ATOM 106 CB LYS A 11 2.689 4.435 -2.679 1.00 0.00 C ATOM 107 CG LYS A 11 1.483 4.629 -3.582 1.00 0.00 C ATOM 108 CD LYS A 11 1.505 5.990 -4.258 1.00 0.00 C ATOM 109 CE LYS A 11 0.158 6.325 -4.880 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.969 6.038 -3.951 1.00 0.00 N ATOM 0 HA LYS A 11 3.695 6.265 -3.194 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.927 3.373 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.431 4.753 -1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.465 3.846 -4.340 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.569 4.527 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.771 6.755 -3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.276 6.002 -5.028 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.139 7.378 -5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.028 5.750 -5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.672 6.802 -4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.414 5.136 -4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.609 5.976 -2.977 1.00 0.00 H new ATOM 124 N PRO A 12 5.182 5.946 -1.188 1.00 0.00 N ATOM 125 CA PRO A 12 6.219 5.898 -0.153 1.00 0.00 C ATOM 126 C PRO A 12 5.986 4.772 0.849 1.00 0.00 C ATOM 127 O PRO A 12 6.934 4.211 1.398 1.00 0.00 O ATOM 128 CB PRO A 12 6.097 7.260 0.535 1.00 0.00 C ATOM 129 CG PRO A 12 4.687 7.679 0.297 1.00 0.00 C ATOM 130 CD PRO A 12 4.312 7.126 -1.050 1.00 0.00 C ATOM 0 HA PRO A 12 7.206 5.705 -0.573 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.314 7.186 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.800 7.980 0.116 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.028 7.292 1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.595 8.765 0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.257 6.855 -1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.488 7.850 -1.845 1.00 0.00 H new ATOM 138 N TYR A 13 4.719 4.447 1.082 1.00 0.00 N ATOM 139 CA TYR A 13 4.362 3.389 2.020 1.00 0.00 C ATOM 140 C TYR A 13 3.742 2.201 1.291 1.00 0.00 C ATOM 141 O TYR A 13 3.149 2.354 0.223 1.00 0.00 O ATOM 142 CB TYR A 13 3.388 3.920 3.073 1.00 0.00 C ATOM 143 CG TYR A 13 3.822 5.228 3.694 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.668 5.250 4.796 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.386 6.443 3.180 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.067 6.443 5.368 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.781 7.641 3.744 1.00 0.00 C ATOM 148 CZ TYR A 13 4.621 7.635 4.838 1.00 0.00 C ATOM 149 OH TYR A 13 5.016 8.826 5.403 1.00 0.00 O ATOM 0 H TYR A 13 3.923 4.901 0.635 1.00 0.00 H new ATOM 0 HA TYR A 13 5.274 3.053 2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.408 4.052 2.615 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.274 3.174 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.020 4.318 5.213 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.727 6.451 2.325 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.724 6.442 6.225 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.434 8.577 3.331 1.00 0.00 H new ATOM 0 HH TYR A 13 4.614 9.571 4.910 1.00 0.00 H new ATOM 159 N SER A 14 3.883 1.016 1.877 1.00 0.00 N ATOM 160 CA SER A 14 3.340 -0.200 1.283 1.00 0.00 C ATOM 161 C SER A 14 3.401 -1.361 2.270 1.00 0.00 C ATOM 162 O SER A 14 4.346 -1.478 3.051 1.00 0.00 O ATOM 163 CB SER A 14 4.108 -0.557 0.009 1.00 0.00 C ATOM 164 OG SER A 14 5.445 -0.922 0.305 1.00 0.00 O ATOM 0 H SER A 14 4.369 0.872 2.762 1.00 0.00 H new ATOM 0 HA SER A 14 2.296 -0.016 1.030 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.608 -1.379 -0.502 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.102 0.293 -0.673 1.00 0.00 H new ATOM 0 HG SER A 14 5.914 -1.147 -0.525 1.00 0.00 H new ATOM 170 N CYS A 15 2.386 -2.218 2.230 1.00 0.00 N ATOM 171 CA CYS A 15 2.323 -3.371 3.121 1.00 0.00 C ATOM 172 C CYS A 15 3.008 -4.581 2.493 1.00 0.00 C ATOM 173 O CYS A 15 2.984 -4.759 1.276 1.00 0.00 O ATOM 174 CB CYS A 15 0.867 -3.708 3.449 1.00 0.00 C ATOM 175 SG CYS A 15 0.650 -5.286 4.332 1.00 0.00 S ATOM 0 H CYS A 15 1.596 -2.136 1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 2.847 -3.117 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.447 -2.905 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.295 -3.741 2.522 1.00 0.00 H new ATOM 0 HG CYS A 15 0.306 -5.051 5.563 1.00 0.00 H new ATOM 180 N ASN A 16 3.618 -5.411 3.334 1.00 0.00 N ATOM 181 CA ASN A 16 4.310 -6.604 2.862 1.00 0.00 C ATOM 182 C ASN A 16 3.528 -7.864 3.221 1.00 0.00 C ATOM 183 O ASN A 16 3.573 -8.862 2.502 1.00 0.00 O ATOM 184 CB ASN A 16 5.716 -6.674 3.461 1.00 0.00 C ATOM 185 CG ASN A 16 5.699 -7.030 4.935 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.701 -8.206 5.302 1.00 0.00 O ATOM 187 ND2 ASN A 16 5.681 -6.013 5.789 1.00 0.00 N ATOM 0 H ASN A 16 3.647 -5.279 4.345 1.00 0.00 H new ATOM 0 HA ASN A 16 4.388 -6.543 1.776 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.303 -7.415 2.918 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.213 -5.713 3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.668 -6.191 6.793 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.680 -5.054 5.441 1.00 0.00 H new ATOM 194 N VAL A 17 2.811 -7.810 4.339 1.00 0.00 N ATOM 195 CA VAL A 17 2.018 -8.946 4.794 1.00 0.00 C ATOM 196 C VAL A 17 1.082 -9.437 3.696 1.00 0.00 C ATOM 197 O VAL A 17 1.130 -10.602 3.298 1.00 0.00 O ATOM 198 CB VAL A 17 1.186 -8.586 6.039 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.357 -9.779 6.491 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.090 -8.099 7.161 1.00 0.00 C ATOM 0 H VAL A 17 2.763 -6.992 4.946 1.00 0.00 H new ATOM 0 HA VAL A 17 2.720 -9.740 5.051 1.00 0.00 H new ATOM 0 HB VAL A 17 0.503 -7.778 5.777 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.224 -9.506 7.372 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.318 -10.078 5.689 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.019 -10.610 6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.485 -7.849 8.033 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.799 -8.884 7.424 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.635 -7.214 6.831 1.00 0.00 H new ATOM 210 N CYS A 18 0.229 -8.542 3.207 1.00 0.00 N ATOM 211 CA CYS A 18 -0.719 -8.883 2.154 1.00 0.00 C ATOM 212 C CYS A 18 -0.296 -8.270 0.822 1.00 0.00 C ATOM 213 O CYS A 18 -0.522 -8.849 -0.239 1.00 0.00 O ATOM 214 CB CYS A 18 -2.122 -8.402 2.527 1.00 0.00 C ATOM 215 SG CYS A 18 -2.364 -6.605 2.350 1.00 0.00 S ATOM 0 H CYS A 18 0.176 -7.574 3.524 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.731 -9.968 2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.850 -8.919 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.329 -8.686 3.559 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.425 -5.975 2.992 1.00 0.00 H new ATOM 220 N GLY A 19 0.319 -7.093 0.888 1.00 0.00 N ATOM 221 CA GLY A 19 0.764 -6.421 -0.319 1.00 0.00 C ATOM 222 C GLY A 19 -0.139 -5.266 -0.706 1.00 0.00 C ATOM 223 O GLY A 19 -0.999 -5.404 -1.576 1.00 0.00 O ATOM 0 H GLY A 19 0.517 -6.593 1.755 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.779 -6.051 -0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.802 -7.139 -1.138 1.00 0.00 H new ATOM 227 N LYS A 20 0.054 -4.123 -0.056 1.00 0.00 N ATOM 228 CA LYS A 20 -0.749 -2.939 -0.335 1.00 0.00 C ATOM 229 C LYS A 20 0.137 -1.712 -0.525 1.00 0.00 C ATOM 230 O LYS A 20 1.358 -1.790 -0.391 1.00 0.00 O ATOM 231 CB LYS A 20 -1.744 -2.692 0.802 1.00 0.00 C ATOM 232 CG LYS A 20 -3.026 -2.013 0.352 1.00 0.00 C ATOM 233 CD LYS A 20 -4.175 -2.306 1.302 1.00 0.00 C ATOM 234 CE LYS A 20 -5.522 -2.072 0.636 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.696 -0.653 0.219 1.00 0.00 N ATOM 0 H LYS A 20 0.760 -3.992 0.668 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.299 -3.114 -1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.992 -3.645 1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.266 -2.078 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.867 -0.936 0.293 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.286 -2.352 -0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.111 -3.339 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.089 -1.672 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.614 -2.720 -0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.320 -2.349 1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.657 -0.516 -0.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.550 -0.030 1.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.002 -0.421 -0.520 1.00 0.00 H new ATOM 249 N ALA A 21 -0.485 -0.580 -0.836 1.00 0.00 N ATOM 250 CA ALA A 21 0.247 0.664 -1.040 1.00 0.00 C ATOM 251 C ALA A 21 -0.527 1.854 -0.485 1.00 0.00 C ATOM 252 O ALA A 21 -1.749 1.928 -0.616 1.00 0.00 O ATOM 253 CB ALA A 21 0.542 0.866 -2.519 1.00 0.00 C ATOM 0 H ALA A 21 -1.495 -0.499 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 21 1.191 0.594 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.089 1.799 -2.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.144 0.035 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.395 0.909 -3.074 1.00 0.00 H new ATOM 259 N PHE A 22 0.191 2.785 0.135 1.00 0.00 N ATOM 260 CA PHE A 22 -0.429 3.972 0.711 1.00 0.00 C ATOM 261 C PHE A 22 0.425 5.210 0.457 1.00 0.00 C ATOM 262 O PHE A 22 1.649 5.123 0.350 1.00 0.00 O ATOM 263 CB PHE A 22 -0.641 3.784 2.215 1.00 0.00 C ATOM 264 CG PHE A 22 -1.213 2.443 2.577 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.421 1.307 2.548 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.542 2.319 2.947 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.945 0.072 2.879 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.072 1.087 3.280 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.272 -0.038 3.247 1.00 0.00 C ATOM 0 H PHE A 22 1.203 2.740 0.251 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.396 4.115 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.312 3.914 2.727 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.308 4.565 2.580 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.618 1.387 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.172 3.196 2.976 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.318 -0.807 2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.110 1.004 3.566 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.683 -1.002 3.508 1.00 0.00 H new ATOM 279 N VAL A 23 -0.228 6.363 0.361 1.00 0.00 N ATOM 280 CA VAL A 23 0.470 7.620 0.120 1.00 0.00 C ATOM 281 C VAL A 23 1.056 8.180 1.411 1.00 0.00 C ATOM 282 O VAL A 23 2.207 8.616 1.446 1.00 0.00 O ATOM 283 CB VAL A 23 -0.466 8.672 -0.504 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.300 9.947 -0.822 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.133 8.116 -1.753 1.00 0.00 C ATOM 0 H VAL A 23 -1.240 6.453 0.446 1.00 0.00 H new ATOM 0 HA VAL A 23 1.278 7.403 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.244 8.915 0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.378 10.678 -1.262 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.727 10.353 0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.101 9.724 -1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.791 8.872 -2.181 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.370 7.844 -2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.717 7.233 -1.492 1.00 0.00 H new ATOM 295 N LEU A 24 0.257 8.164 2.472 1.00 0.00 N ATOM 296 CA LEU A 24 0.696 8.670 3.768 1.00 0.00 C ATOM 297 C LEU A 24 1.047 7.522 4.710 1.00 0.00 C ATOM 298 O LEU A 24 0.787 6.357 4.409 1.00 0.00 O ATOM 299 CB LEU A 24 -0.395 9.542 4.393 1.00 0.00 C ATOM 300 CG LEU A 24 -0.965 10.645 3.502 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.113 11.357 4.201 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.123 11.636 3.116 1.00 0.00 C ATOM 0 H LEU A 24 -0.698 7.806 2.461 1.00 0.00 H new ATOM 0 HA LEU A 24 1.590 9.274 3.611 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.215 8.895 4.705 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.008 10.003 5.295 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.350 10.186 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.506 12.139 3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.903 10.640 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.754 11.803 5.129 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.302 12.414 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.539 12.089 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.913 11.116 2.573 1.00 0.00 H new ATOM 314 N SER A 25 1.637 7.860 5.852 1.00 0.00 N ATOM 315 CA SER A 25 2.025 6.858 6.838 1.00 0.00 C ATOM 316 C SER A 25 0.820 6.407 7.657 1.00 0.00 C ATOM 317 O SER A 25 0.595 5.211 7.844 1.00 0.00 O ATOM 318 CB SER A 25 3.107 7.416 7.765 1.00 0.00 C ATOM 319 OG SER A 25 3.443 6.482 8.776 1.00 0.00 O ATOM 0 H SER A 25 1.857 8.820 6.117 1.00 0.00 H new ATOM 0 HA SER A 25 2.424 5.995 6.305 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.996 7.664 7.184 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.757 8.341 8.222 1.00 0.00 H new ATOM 0 HG SER A 25 4.137 6.861 9.354 1.00 0.00 H new ATOM 325 N ALA A 26 0.049 7.373 8.145 1.00 0.00 N ATOM 326 CA ALA A 26 -1.134 7.077 8.943 1.00 0.00 C ATOM 327 C ALA A 26 -2.020 6.047 8.249 1.00 0.00 C ATOM 328 O ALA A 26 -2.545 5.134 8.888 1.00 0.00 O ATOM 329 CB ALA A 26 -1.919 8.351 9.218 1.00 0.00 C ATOM 0 H ALA A 26 0.223 8.368 8.001 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.805 6.655 9.892 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.800 8.114 9.815 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.290 9.055 9.763 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.230 8.798 8.274 1.00 0.00 H new ATOM 335 N HIS A 27 -2.184 6.200 6.939 1.00 0.00 N ATOM 336 CA HIS A 27 -3.007 5.283 6.159 1.00 0.00 C ATOM 337 C HIS A 27 -2.449 3.865 6.222 1.00 0.00 C ATOM 338 O HIS A 27 -3.196 2.900 6.390 1.00 0.00 O ATOM 339 CB HIS A 27 -3.088 5.748 4.705 1.00 0.00 C ATOM 340 CG HIS A 27 -3.930 6.972 4.513 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.806 7.808 3.423 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.913 7.499 5.279 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.675 8.797 3.528 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.360 8.633 4.645 1.00 0.00 N ATOM 0 H HIS A 27 -1.758 6.950 6.395 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.009 5.279 6.587 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.081 5.949 4.340 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.492 4.940 4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.278 7.102 6.215 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.804 9.603 2.821 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.100 9.248 4.982 1.00 0.00 H new ATOM 352 N LEU A 28 -1.133 3.745 6.085 1.00 0.00 N ATOM 353 CA LEU A 28 -0.475 2.444 6.126 1.00 0.00 C ATOM 354 C LEU A 28 -0.677 1.774 7.481 1.00 0.00 C ATOM 355 O LEU A 28 -1.062 0.608 7.556 1.00 0.00 O ATOM 356 CB LEU A 28 1.020 2.598 5.838 1.00 0.00 C ATOM 357 CG LEU A 28 1.889 1.375 6.132 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.455 0.194 5.278 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.358 1.695 5.895 1.00 0.00 C ATOM 0 H LEU A 28 -0.501 4.533 5.945 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.924 1.813 5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.142 2.862 4.787 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.398 3.437 6.423 1.00 0.00 H new ATOM 0 HG LEU A 28 1.761 1.106 7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.085 -0.667 5.501 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.415 -0.050 5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.553 0.452 4.224 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.962 0.813 6.109 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.503 1.990 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.663 2.511 6.550 1.00 0.00 H new ATOM 371 N ASN A 29 -0.416 2.520 8.549 1.00 0.00 N ATOM 372 CA ASN A 29 -0.571 1.998 9.902 1.00 0.00 C ATOM 373 C ASN A 29 -1.998 1.510 10.137 1.00 0.00 C ATOM 374 O ASN A 29 -2.212 0.391 10.603 1.00 0.00 O ATOM 375 CB ASN A 29 -0.212 3.072 10.930 1.00 0.00 C ATOM 376 CG ASN A 29 1.285 3.206 11.128 1.00 0.00 C ATOM 377 OD1 ASN A 29 2.066 2.421 10.591 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.693 4.206 11.901 1.00 0.00 N ATOM 0 H ASN A 29 -0.096 3.488 8.504 1.00 0.00 H new ATOM 0 HA ASN A 29 0.107 1.153 10.018 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.620 4.030 10.608 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.681 2.830 11.883 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.689 4.347 12.069 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.010 4.833 12.326 1.00 0.00 H new ATOM 385 N GLN A 30 -2.968 2.357 9.811 1.00 0.00 N ATOM 386 CA GLN A 30 -4.374 2.012 9.986 1.00 0.00 C ATOM 387 C GLN A 30 -4.687 0.662 9.350 1.00 0.00 C ATOM 388 O GLN A 30 -5.449 -0.134 9.901 1.00 0.00 O ATOM 389 CB GLN A 30 -5.267 3.095 9.377 1.00 0.00 C ATOM 390 CG GLN A 30 -5.566 4.243 10.328 1.00 0.00 C ATOM 391 CD GLN A 30 -6.915 4.882 10.065 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.634 4.486 9.147 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.267 5.876 10.872 1.00 0.00 N ATOM 0 H GLN A 30 -2.807 3.287 9.424 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.574 1.945 11.055 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.785 3.491 8.483 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.207 2.643 9.059 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.535 3.877 11.354 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.786 4.999 10.236 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.640 6.172 11.620 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.164 6.344 10.744 1.00 0.00 H new ATOM 402 N HIS A 31 -4.094 0.409 8.188 1.00 0.00 N ATOM 403 CA HIS A 31 -4.309 -0.846 7.477 1.00 0.00 C ATOM 404 C HIS A 31 -3.811 -2.030 8.301 1.00 0.00 C ATOM 405 O HIS A 31 -4.499 -3.044 8.428 1.00 0.00 O ATOM 406 CB HIS A 31 -3.599 -0.818 6.123 1.00 0.00 C ATOM 407 CG HIS A 31 -3.486 -2.164 5.477 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.572 -2.851 4.976 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.408 -2.951 5.251 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.166 -4.003 4.471 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.857 -4.087 4.624 1.00 0.00 N ATOM 0 H HIS A 31 -3.461 1.056 7.719 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.380 -0.964 7.315 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.138 -0.147 5.454 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.600 -0.402 6.255 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.537 -2.522 4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.385 -2.727 5.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.797 -4.749 4.011 1.00 0.00 H new ATOM 419 N LEU A 32 -2.613 -1.894 8.858 1.00 0.00 N ATOM 420 CA LEU A 32 -2.023 -2.953 9.670 1.00 0.00 C ATOM 421 C LEU A 32 -3.040 -3.510 10.661 1.00 0.00 C ATOM 422 O LEU A 32 -2.924 -4.652 11.108 1.00 0.00 O ATOM 423 CB LEU A 32 -0.799 -2.425 10.420 1.00 0.00 C ATOM 424 CG LEU A 32 0.356 -1.924 9.552 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.404 -1.228 10.407 1.00 0.00 C ATOM 426 CD2 LEU A 32 0.977 -3.075 8.774 1.00 0.00 C ATOM 0 H LEU A 32 -2.031 -1.062 8.763 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.714 -3.759 9.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.119 -1.610 11.069 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.424 -3.218 11.066 1.00 0.00 H new ATOM 0 HG LEU A 32 -0.038 -1.201 8.838 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.218 -0.878 9.772 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.951 -0.378 10.917 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.795 -1.928 11.145 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.797 -2.700 8.162 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.357 -3.822 9.471 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.223 -3.529 8.131 1.00 0.00 H new ATOM 438 N ARG A 33 -4.035 -2.698 10.999 1.00 0.00 N ATOM 439 CA ARG A 33 -5.073 -3.110 11.936 1.00 0.00 C ATOM 440 C ARG A 33 -5.596 -4.501 11.591 1.00 0.00 C ATOM 441 O ARG A 33 -6.165 -5.190 12.438 1.00 0.00 O ATOM 442 CB ARG A 33 -6.226 -2.104 11.929 1.00 0.00 C ATOM 443 CG ARG A 33 -5.931 -0.835 12.712 1.00 0.00 C ATOM 444 CD ARG A 33 -7.148 0.075 12.777 1.00 0.00 C ATOM 445 NE ARG A 33 -7.171 0.873 14.000 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.614 0.417 15.167 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.068 -0.825 15.268 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.603 1.204 16.235 1.00 0.00 N ATOM 0 H ARG A 33 -4.145 -1.750 10.638 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.634 -3.142 12.933 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.459 -1.839 10.898 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.114 -2.579 12.345 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.615 -1.095 13.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.102 -0.303 12.246 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.151 0.738 11.912 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.054 -0.528 12.720 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.828 1.833 13.956 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.078 -1.433 14.449 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.407 -1.173 16.165 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.254 2.160 16.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.943 0.853 17.130 1.00 0.00 H new ATOM 462 N VAL A 34 -5.400 -4.908 10.341 1.00 0.00 N ATOM 463 CA VAL A 34 -5.851 -6.217 9.884 1.00 0.00 C ATOM 464 C VAL A 34 -4.783 -7.280 10.120 1.00 0.00 C ATOM 465 O VAL A 34 -5.095 -8.450 10.344 1.00 0.00 O ATOM 466 CB VAL A 34 -6.214 -6.194 8.387 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.171 -5.050 8.087 1.00 0.00 C ATOM 468 CG2 VAL A 34 -4.958 -6.087 7.536 1.00 0.00 C ATOM 0 H VAL A 34 -4.932 -4.350 9.627 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.741 -6.465 10.463 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.715 -7.129 8.138 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.416 -5.050 7.025 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.083 -5.176 8.670 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.700 -4.103 8.351 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.233 -6.072 6.481 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.427 -5.169 7.785 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.313 -6.944 7.730 1.00 0.00 H new ATOM 478 N HIS A 35 -3.522 -6.864 10.069 1.00 0.00 N ATOM 479 CA HIS A 35 -2.406 -7.781 10.279 1.00 0.00 C ATOM 480 C HIS A 35 -1.859 -7.655 11.697 1.00 0.00 C ATOM 481 O HIS A 35 -0.681 -7.914 11.945 1.00 0.00 O ATOM 482 CB HIS A 35 -1.295 -7.506 9.265 1.00 0.00 C ATOM 483 CG HIS A 35 -1.781 -7.429 7.850 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.585 -8.392 7.277 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.573 -6.496 6.892 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.850 -8.055 6.028 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.248 -6.908 5.769 1.00 0.00 N ATOM 0 H HIS A 35 -3.247 -5.899 9.884 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.772 -8.798 10.139 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.803 -6.568 9.523 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.543 -8.292 9.340 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.986 -5.595 6.992 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.456 -8.621 5.336 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.279 -6.409 4.880 1.00 0.00 H new