USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 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 23 HIS : no HD1:sc= -2.58 K(o=-2.6,f=-3.3!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot 30:sc= -1.31 USER MOD Set 2.2: A 15 CYS SG : rot -138:sc= -1.26 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -3.92! C(o=-13!,f=-18!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -6.8! C(o=-13!,f=-19!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0747 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.172 X(o=-0.17,f=-0.17) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0915) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.156 -5.855 -1.179 1.00 0.00 N ATOM 108 CA PHE A 10 -7.075 -5.082 -1.779 1.00 0.00 C ATOM 109 C PHE A 10 -5.717 -5.573 -1.286 1.00 0.00 C ATOM 110 O PHE A 10 -5.404 -5.482 -0.098 1.00 0.00 O ATOM 111 CB PHE A 10 -7.241 -3.596 -1.454 1.00 0.00 C ATOM 112 CG PHE A 10 -8.153 -2.873 -2.404 1.00 0.00 C ATOM 113 CD1 PHE A 10 -7.661 -2.333 -3.582 1.00 0.00 C ATOM 114 CD2 PHE A 10 -9.502 -2.733 -2.120 1.00 0.00 C ATOM 115 CE1 PHE A 10 -8.497 -1.667 -4.458 1.00 0.00 C ATOM 116 CE2 PHE A 10 -10.343 -2.069 -2.992 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.840 -1.535 -4.163 1.00 0.00 C ATOM 0 HA PHE A 10 -7.121 -5.218 -2.860 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.631 -3.495 -0.441 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.262 -3.118 -1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.612 -2.434 -3.818 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.901 -3.148 -1.206 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.101 -1.250 -5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.393 -1.967 -2.759 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.496 -1.015 -4.846 1.00 0.00 H new ATOM 127 N THR A 11 -4.912 -6.094 -2.207 1.00 0.00 N ATOM 128 CA THR A 11 -3.589 -6.601 -1.868 1.00 0.00 C ATOM 129 C THR A 11 -2.534 -5.508 -1.988 1.00 0.00 C ATOM 130 O THR A 11 -2.643 -4.614 -2.829 1.00 0.00 O ATOM 131 CB THR A 11 -3.192 -7.783 -2.772 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.307 -8.666 -2.942 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.019 -8.549 -2.177 1.00 0.00 C ATOM 0 H THR A 11 -5.154 -6.176 -3.194 1.00 0.00 H new ATOM 0 HA THR A 11 -3.637 -6.944 -0.834 1.00 0.00 H new ATOM 0 HB THR A 11 -2.892 -7.385 -3.742 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.047 -9.414 -3.519 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.756 -9.379 -2.833 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.163 -7.882 -2.075 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.297 -8.935 -1.196 1.00 0.00 H new ATOM 141 N CYS A 12 -1.511 -5.583 -1.143 1.00 0.00 N ATOM 142 CA CYS A 12 -0.435 -4.600 -1.154 1.00 0.00 C ATOM 143 C CYS A 12 0.804 -5.157 -1.851 1.00 0.00 C ATOM 144 O CYS A 12 1.353 -6.178 -1.439 1.00 0.00 O ATOM 145 CB CYS A 12 -0.084 -4.181 0.275 1.00 0.00 C ATOM 146 SG CYS A 12 1.070 -2.775 0.375 1.00 0.00 S ATOM 0 H CYS A 12 -1.405 -6.316 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.780 -3.727 -1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.002 -3.922 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.353 -5.033 0.795 1.00 0.00 H new ATOM 0 HG CYS A 12 0.906 -2.004 -0.659 1.00 0.00 H new ATOM 151 N GLU A 13 1.236 -4.478 -2.909 1.00 0.00 N ATOM 152 CA GLU A 13 2.409 -4.905 -3.663 1.00 0.00 C ATOM 153 C GLU A 13 3.690 -4.382 -3.020 1.00 0.00 C ATOM 154 O GLU A 13 4.682 -4.129 -3.704 1.00 0.00 O ATOM 155 CB GLU A 13 2.316 -4.419 -5.111 1.00 0.00 C ATOM 156 CG GLU A 13 2.252 -2.907 -5.243 1.00 0.00 C ATOM 157 CD GLU A 13 2.498 -2.434 -6.662 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.213 -3.138 -7.405 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.977 -1.360 -7.029 1.00 0.00 O ATOM 0 H GLU A 13 0.792 -3.631 -3.263 1.00 0.00 H new ATOM 0 HA GLU A 13 2.438 -5.995 -3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.179 -4.787 -5.665 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.431 -4.853 -5.575 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.274 -2.558 -4.912 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.991 -2.457 -4.581 1.00 0.00 H new ATOM 166 N TYR A 14 3.660 -4.221 -1.702 1.00 0.00 N ATOM 167 CA TYR A 14 4.817 -3.725 -0.966 1.00 0.00 C ATOM 168 C TYR A 14 5.201 -4.684 0.157 1.00 0.00 C ATOM 169 O TYR A 14 6.382 -4.903 0.425 1.00 0.00 O ATOM 170 CB TYR A 14 4.525 -2.339 -0.390 1.00 0.00 C ATOM 171 CG TYR A 14 4.300 -1.279 -1.445 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.184 -1.319 -2.272 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.204 -0.238 -1.615 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.976 -0.354 -3.238 1.00 0.00 C ATOM 175 CE2 TYR A 14 5.003 0.733 -2.577 1.00 0.00 C ATOM 176 CZ TYR A 14 3.888 0.670 -3.387 1.00 0.00 C ATOM 177 OH TYR A 14 3.683 1.634 -4.347 1.00 0.00 O ATOM 0 H TYR A 14 2.847 -4.427 -1.121 1.00 0.00 H new ATOM 0 HA TYR A 14 5.654 -3.654 -1.661 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.643 -2.398 0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.357 -2.036 0.245 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.467 -2.118 -2.157 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.079 -0.187 -0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.104 -0.401 -3.873 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.715 1.537 -2.694 1.00 0.00 H new ATOM 0 HH TYR A 14 4.416 2.283 -4.320 1.00 0.00 H new ATOM 187 N CYS A 15 4.193 -5.254 0.809 1.00 0.00 N ATOM 188 CA CYS A 15 4.422 -6.190 1.903 1.00 0.00 C ATOM 189 C CYS A 15 3.528 -7.419 1.763 1.00 0.00 C ATOM 190 O CYS A 15 3.469 -8.261 2.658 1.00 0.00 O ATOM 191 CB CYS A 15 4.163 -5.509 3.248 1.00 0.00 C ATOM 192 SG CYS A 15 2.479 -4.839 3.431 1.00 0.00 S ATOM 0 H CYS A 15 3.210 -5.084 0.599 1.00 0.00 H new ATOM 0 HA CYS A 15 5.463 -6.512 1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.346 -6.227 4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.881 -4.699 3.377 1.00 0.00 H new ATOM 0 HG CYS A 15 2.536 -3.668 3.994 1.00 0.00 H new ATOM 197 N ASN A 16 2.836 -7.515 0.633 1.00 0.00 N ATOM 198 CA ASN A 16 1.945 -8.640 0.375 1.00 0.00 C ATOM 199 C ASN A 16 0.822 -8.693 1.407 1.00 0.00 C ATOM 200 O ASN A 16 0.340 -9.769 1.762 1.00 0.00 O ATOM 201 CB ASN A 16 2.730 -9.953 0.392 1.00 0.00 C ATOM 202 CG ASN A 16 4.106 -9.812 -0.231 1.00 0.00 C ATOM 203 OD1 ASN A 16 5.118 -10.131 0.393 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.148 -9.332 -1.468 1.00 0.00 N ATOM 0 H ASN A 16 2.875 -6.827 -0.119 1.00 0.00 H new ATOM 0 HA ASN A 16 1.502 -8.501 -0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.834 -10.298 1.421 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.167 -10.717 -0.145 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.045 -9.215 -1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.283 -9.081 -1.947 1.00 0.00 H new ATOM 211 N LYS A 17 0.410 -7.524 1.885 1.00 0.00 N ATOM 212 CA LYS A 17 -0.657 -7.435 2.875 1.00 0.00 C ATOM 213 C LYS A 17 -1.980 -7.055 2.216 1.00 0.00 C ATOM 214 O LYS A 17 -2.049 -6.096 1.447 1.00 0.00 O ATOM 215 CB LYS A 17 -0.298 -6.408 3.951 1.00 0.00 C ATOM 216 CG LYS A 17 -1.190 -6.475 5.178 1.00 0.00 C ATOM 217 CD LYS A 17 -0.699 -5.547 6.276 1.00 0.00 C ATOM 218 CE LYS A 17 -1.283 -5.926 7.629 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.707 -5.106 8.731 1.00 0.00 N ATOM 0 H LYS A 17 0.799 -6.624 1.603 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.770 -8.414 3.340 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.737 -6.561 4.256 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.360 -5.408 3.522 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.210 -6.206 4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.220 -7.498 5.552 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.389 -5.584 6.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.973 -4.520 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.365 -5.796 7.607 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.093 -6.981 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.130 -5.394 9.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.322 -5.249 8.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.910 -4.101 8.559 1.00 0.00 H new ATOM 233 N VAL A 18 -3.028 -7.812 2.525 1.00 0.00 N ATOM 234 CA VAL A 18 -4.349 -7.553 1.965 1.00 0.00 C ATOM 235 C VAL A 18 -5.214 -6.762 2.940 1.00 0.00 C ATOM 236 O VAL A 18 -4.948 -6.736 4.142 1.00 0.00 O ATOM 237 CB VAL A 18 -5.072 -8.864 1.602 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.609 -9.371 0.245 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.843 -9.914 2.679 1.00 0.00 C ATOM 0 H VAL A 18 -2.988 -8.609 3.160 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.199 -6.967 1.059 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.142 -8.664 1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.130 -10.298 0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.829 -8.623 -0.517 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.535 -9.556 0.273 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.361 -10.834 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.775 -10.113 2.772 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.229 -9.549 3.631 1.00 0.00 H new ATOM 249 N PHE A 19 -6.250 -6.118 2.415 1.00 0.00 N ATOM 250 CA PHE A 19 -7.155 -5.325 3.239 1.00 0.00 C ATOM 251 C PHE A 19 -8.605 -5.535 2.812 1.00 0.00 C ATOM 252 O PHE A 19 -8.883 -6.239 1.841 1.00 0.00 O ATOM 253 CB PHE A 19 -6.794 -3.841 3.147 1.00 0.00 C ATOM 254 CG PHE A 19 -5.374 -3.544 3.533 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.319 -4.058 2.796 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.093 -2.750 4.634 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.011 -3.787 3.150 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.786 -2.476 4.993 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.744 -2.994 4.249 1.00 0.00 C ATOM 0 H PHE A 19 -6.484 -6.129 1.422 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.048 -5.655 4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.964 -3.497 2.127 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.464 -3.272 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.521 -4.678 1.935 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.904 -2.341 5.218 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.198 -4.195 2.568 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.580 -1.858 5.854 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.722 -2.779 4.526 1.00 0.00 H new ATOM 269 N LYS A 20 -9.526 -4.919 3.545 1.00 0.00 N ATOM 270 CA LYS A 20 -10.948 -5.036 3.244 1.00 0.00 C ATOM 271 C LYS A 20 -11.434 -3.838 2.435 1.00 0.00 C ATOM 272 O LYS A 20 -12.246 -3.981 1.520 1.00 0.00 O ATOM 273 CB LYS A 20 -11.757 -5.153 4.538 1.00 0.00 C ATOM 274 CG LYS A 20 -11.366 -6.345 5.394 1.00 0.00 C ATOM 275 CD LYS A 20 -12.545 -6.862 6.201 1.00 0.00 C ATOM 276 CE LYS A 20 -12.110 -7.909 7.215 1.00 0.00 C ATOM 277 NZ LYS A 20 -11.354 -7.305 8.347 1.00 0.00 N ATOM 0 H LYS A 20 -9.313 -4.333 4.352 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.094 -5.937 2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.629 -4.241 5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.816 -5.227 4.289 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.983 -7.142 4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.559 -6.060 6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.026 -6.031 6.718 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.287 -7.292 5.528 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.988 -8.428 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.489 -8.657 6.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.237 -8.010 9.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.418 -6.996 8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.878 -6.486 8.716 1.00 0.00 H new ATOM 291 N PHE A 21 -10.930 -2.656 2.776 1.00 0.00 N ATOM 292 CA PHE A 21 -11.312 -1.433 2.080 1.00 0.00 C ATOM 293 C PHE A 21 -10.114 -0.818 1.362 1.00 0.00 C ATOM 294 O PHE A 21 -8.984 -0.885 1.846 1.00 0.00 O ATOM 295 CB PHE A 21 -11.902 -0.423 3.067 1.00 0.00 C ATOM 296 CG PHE A 21 -13.170 -0.894 3.720 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.142 -1.893 4.679 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.391 -0.337 3.374 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.307 -2.328 5.282 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.559 -0.767 3.974 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.518 -1.765 4.928 1.00 0.00 C ATOM 0 H PHE A 21 -10.256 -2.520 3.530 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.067 -1.689 1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.163 -0.207 3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.098 0.513 2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.198 -2.337 4.959 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.430 0.442 2.627 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.271 -3.107 6.029 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.504 -0.323 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.430 -2.104 5.396 1.00 0.00 H new ATOM 311 N LYS A 22 -10.370 -0.221 0.203 1.00 0.00 N ATOM 312 CA LYS A 22 -9.315 0.406 -0.584 1.00 0.00 C ATOM 313 C LYS A 22 -8.575 1.457 0.238 1.00 0.00 C ATOM 314 O LYS A 22 -7.352 1.405 0.374 1.00 0.00 O ATOM 315 CB LYS A 22 -9.902 1.049 -1.842 1.00 0.00 C ATOM 316 CG LYS A 22 -8.919 1.933 -2.589 1.00 0.00 C ATOM 317 CD LYS A 22 -9.635 2.959 -3.451 1.00 0.00 C ATOM 318 CE LYS A 22 -10.169 4.114 -2.617 1.00 0.00 C ATOM 319 NZ LYS A 22 -10.210 5.385 -3.391 1.00 0.00 N ATOM 0 H LYS A 22 -11.300 -0.158 -0.212 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.606 -0.368 -0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.253 0.263 -2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.773 1.643 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.273 2.444 -1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.276 1.315 -3.216 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.950 3.342 -4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.459 2.480 -3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.171 3.873 -2.262 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.542 4.246 -1.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.580 6.147 -2.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.250 5.629 -3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.829 5.268 -4.218 1.00 0.00 H new ATOM 333 N HIS A 23 -9.323 2.409 0.786 1.00 0.00 N ATOM 334 CA HIS A 23 -8.738 3.471 1.596 1.00 0.00 C ATOM 335 C HIS A 23 -7.803 2.893 2.655 1.00 0.00 C ATOM 336 O HIS A 23 -6.691 3.384 2.849 1.00 0.00 O ATOM 337 CB HIS A 23 -9.837 4.295 2.266 1.00 0.00 C ATOM 338 CG HIS A 23 -10.484 3.602 3.425 1.00 0.00 C ATOM 339 ND1 HIS A 23 -9.916 3.545 4.680 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.659 2.937 3.515 1.00 0.00 C ATOM 341 CE1 HIS A 23 -10.712 2.872 5.491 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.778 2.492 4.809 1.00 0.00 N ATOM 0 H HIS A 23 -10.336 2.467 0.684 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.159 4.119 0.938 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.414 5.239 2.608 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.600 4.537 1.526 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.371 2.784 2.717 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.524 2.667 6.535 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.561 1.956 5.182 1.00 0.00 H new ATOM 350 N SER A 24 -8.262 1.849 3.337 1.00 0.00 N ATOM 351 CA SER A 24 -7.469 1.207 4.379 1.00 0.00 C ATOM 352 C SER A 24 -6.056 0.913 3.883 1.00 0.00 C ATOM 353 O SER A 24 -5.072 1.239 4.548 1.00 0.00 O ATOM 354 CB SER A 24 -8.141 -0.089 4.836 1.00 0.00 C ATOM 355 OG SER A 24 -9.034 0.151 5.910 1.00 0.00 O ATOM 0 H SER A 24 -9.179 1.429 3.187 1.00 0.00 H new ATOM 0 HA SER A 24 -7.404 1.892 5.225 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.682 -0.536 4.002 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.381 -0.807 5.144 1.00 0.00 H new ATOM 0 HG SER A 24 -9.452 -0.692 6.183 1.00 0.00 H new ATOM 361 N LEU A 25 -5.965 0.296 2.710 1.00 0.00 N ATOM 362 CA LEU A 25 -4.673 -0.043 2.122 1.00 0.00 C ATOM 363 C LEU A 25 -3.923 1.215 1.694 1.00 0.00 C ATOM 364 O LEU A 25 -2.750 1.390 2.021 1.00 0.00 O ATOM 365 CB LEU A 25 -4.864 -0.971 0.922 1.00 0.00 C ATOM 366 CG LEU A 25 -3.680 -1.077 -0.040 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.528 -1.825 0.612 1.00 0.00 C ATOM 368 CD2 LEU A 25 -4.102 -1.763 -1.331 1.00 0.00 C ATOM 0 H LEU A 25 -6.770 0.020 2.147 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.080 -0.557 2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.095 -1.969 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.734 -0.631 0.360 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.341 -0.070 -0.282 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.695 -1.891 -0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.209 -1.292 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.854 -2.829 0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.247 -1.830 -2.004 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.467 -2.765 -1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.894 -1.186 -1.808 1.00 0.00 H new ATOM 380 N GLN A 26 -4.610 2.086 0.962 1.00 0.00 N ATOM 381 CA GLN A 26 -4.008 3.328 0.490 1.00 0.00 C ATOM 382 C GLN A 26 -3.327 4.072 1.634 1.00 0.00 C ATOM 383 O GLN A 26 -2.209 4.565 1.487 1.00 0.00 O ATOM 384 CB GLN A 26 -5.070 4.221 -0.153 1.00 0.00 C ATOM 385 CG GLN A 26 -5.705 3.614 -1.394 1.00 0.00 C ATOM 386 CD GLN A 26 -4.773 3.621 -2.590 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.150 4.637 -2.900 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.672 2.484 -3.268 1.00 0.00 N ATOM 0 H GLN A 26 -5.582 1.955 0.683 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.254 3.077 -0.256 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.850 4.429 0.579 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.618 5.177 -0.417 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.006 2.589 -1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.611 4.167 -1.641 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.207 1.666 -2.975 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.059 2.428 -4.082 1.00 0.00 H new ATOM 397 N ALA A 27 -4.008 4.149 2.772 1.00 0.00 N ATOM 398 CA ALA A 27 -3.467 4.831 3.942 1.00 0.00 C ATOM 399 C ALA A 27 -2.223 4.120 4.465 1.00 0.00 C ATOM 400 O ALA A 27 -1.278 4.761 4.926 1.00 0.00 O ATOM 401 CB ALA A 27 -4.523 4.924 5.033 1.00 0.00 C ATOM 0 H ALA A 27 -4.936 3.748 2.909 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.179 5.839 3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.106 5.435 5.901 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.382 5.482 4.661 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.839 3.921 5.320 1.00 0.00 H new ATOM 407 N HIS A 28 -2.231 2.793 4.392 1.00 0.00 N ATOM 408 CA HIS A 28 -1.102 1.996 4.859 1.00 0.00 C ATOM 409 C HIS A 28 0.158 2.319 4.062 1.00 0.00 C ATOM 410 O HIS A 28 1.219 2.570 4.634 1.00 0.00 O ATOM 411 CB HIS A 28 -1.423 0.505 4.747 1.00 0.00 C ATOM 412 CG HIS A 28 -0.209 -0.358 4.586 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.593 -0.733 5.643 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.336 -0.922 3.483 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.580 -1.489 5.198 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.448 -1.619 3.890 1.00 0.00 N ATOM 0 H HIS A 28 -3.006 2.247 4.014 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.922 2.244 5.905 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.967 0.191 5.638 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.086 0.347 3.897 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.447 -0.468 6.617 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.034 -0.840 2.472 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.362 -1.927 5.801 1.00 0.00 H new ATOM 424 N LEU A 29 0.034 2.309 2.740 1.00 0.00 N ATOM 425 CA LEU A 29 1.164 2.600 1.863 1.00 0.00 C ATOM 426 C LEU A 29 1.985 3.767 2.403 1.00 0.00 C ATOM 427 O LEU A 29 3.172 3.894 2.103 1.00 0.00 O ATOM 428 CB LEU A 29 0.670 2.919 0.451 1.00 0.00 C ATOM 429 CG LEU A 29 -0.411 1.993 -0.107 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.770 2.389 -1.531 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.050 0.543 -0.055 1.00 0.00 C ATOM 0 H LEU A 29 -0.837 2.103 2.251 1.00 0.00 H new ATOM 0 HA LEU A 29 1.802 1.717 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.286 3.939 0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.525 2.896 -0.225 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.303 2.093 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.541 1.719 -1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.142 3.413 -1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.116 2.319 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.732 -0.102 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.956 0.428 -0.650 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.256 0.264 0.978 1.00 0.00 H new ATOM 443 N ARG A 30 1.345 4.615 3.202 1.00 0.00 N ATOM 444 CA ARG A 30 2.016 5.771 3.784 1.00 0.00 C ATOM 445 C ARG A 30 3.315 5.357 4.469 1.00 0.00 C ATOM 446 O ARG A 30 4.342 6.022 4.328 1.00 0.00 O ATOM 447 CB ARG A 30 1.097 6.468 4.788 1.00 0.00 C ATOM 448 CG ARG A 30 -0.009 7.283 4.138 1.00 0.00 C ATOM 449 CD ARG A 30 -0.566 8.327 5.093 1.00 0.00 C ATOM 450 NE ARG A 30 0.306 9.494 5.199 1.00 0.00 N ATOM 451 CZ ARG A 30 0.278 10.341 6.222 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.574 10.153 7.220 1.00 0.00 N ATOM 453 NH2 ARG A 30 1.104 11.380 6.247 1.00 0.00 N ATOM 0 H ARG A 30 0.363 4.523 3.461 1.00 0.00 H new ATOM 0 HA ARG A 30 2.255 6.465 2.978 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.649 5.718 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.695 7.123 5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.377 7.774 3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.811 6.619 3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.552 8.641 4.751 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.698 7.882 6.079 1.00 0.00 H new ATOM 0 HE ARG A 30 0.973 9.668 4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.211 9.356 7.204 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.593 10.805 8.004 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.760 11.528 5.481 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.082 12.030 7.033 1.00 0.00 H new ATOM 467 N ILE A 31 3.262 4.255 5.210 1.00 0.00 N ATOM 468 CA ILE A 31 4.434 3.753 5.916 1.00 0.00 C ATOM 469 C ILE A 31 5.458 3.178 4.943 1.00 0.00 C ATOM 470 O ILE A 31 6.649 3.109 5.247 1.00 0.00 O ATOM 471 CB ILE A 31 4.052 2.669 6.942 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.546 1.415 6.226 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.999 3.198 7.904 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.821 0.135 6.984 1.00 0.00 C ATOM 0 H ILE A 31 2.420 3.693 5.337 1.00 0.00 H new ATOM 0 HA ILE A 31 4.873 4.601 6.442 1.00 0.00 H new ATOM 0 HB ILE A 31 4.940 2.404 7.516 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.472 1.508 6.063 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.014 1.354 5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.739 2.421 8.623 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.393 4.065 8.434 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.109 3.488 7.346 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.435 -0.713 6.418 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.896 0.019 7.124 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.330 0.175 7.956 1.00 0.00 H new ATOM 486 N HIS A 32 4.986 2.768 3.770 1.00 0.00 N ATOM 487 CA HIS A 32 5.860 2.201 2.750 1.00 0.00 C ATOM 488 C HIS A 32 6.687 3.292 2.076 1.00 0.00 C ATOM 489 O HIS A 32 7.883 3.120 1.834 1.00 0.00 O ATOM 490 CB HIS A 32 5.038 1.449 1.703 1.00 0.00 C ATOM 491 CG HIS A 32 4.828 0.003 2.032 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.863 -0.860 2.325 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.694 -0.731 2.115 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.375 -2.062 2.572 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.061 -2.010 2.452 1.00 0.00 N ATOM 0 H HIS A 32 4.003 2.818 3.503 1.00 0.00 H new ATOM 0 HA HIS A 32 6.540 1.502 3.238 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.067 1.934 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.538 1.525 0.737 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.688 -0.376 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.952 -2.938 2.828 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.422 -2.793 2.588 1.00 0.00 H new