USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 145:sc= -0.933 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= 0.266 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.1 K(o=-10,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.52! C(o=-10!,f=-10!) 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+ 180:sc= -0.0902 (180deg=-0.0902) USER MOD Single : A 16 ASN : amide:sc= 0.114 X(o=0.11,f=-0.0015) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.105 USER MOD Single : A 24 GLN : amide:sc= -0.127 X(o=-0.13,f=-0.13) USER MOD Single : A 25 ASN : amide:sc= -0.451! C(o=-0.45!,f=-6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00189 X(o=-0.0019,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.394 -10.219 1.537 1.00 0.00 N ATOM 103 CA LYS A 11 -6.319 -9.177 1.107 1.00 0.00 C ATOM 104 C LYS A 11 -5.988 -8.704 -0.305 1.00 0.00 C ATOM 105 O LYS A 11 -4.850 -8.799 -0.766 1.00 0.00 O ATOM 106 CB LYS A 11 -6.274 -7.994 2.076 1.00 0.00 C ATOM 107 CG LYS A 11 -7.061 -8.224 3.355 1.00 0.00 C ATOM 108 CD LYS A 11 -7.181 -6.949 4.173 1.00 0.00 C ATOM 109 CE LYS A 11 -8.216 -7.092 5.278 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.665 -7.801 6.467 1.00 0.00 N ATOM 0 HA LYS A 11 -7.324 -9.598 1.104 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.235 -7.784 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.664 -7.109 1.574 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.056 -8.595 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.572 -8.995 3.951 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.213 -6.703 4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.456 -6.121 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.568 -6.104 5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.080 -7.638 4.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.401 -7.878 7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.352 -8.753 6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.857 -7.267 6.846 1.00 0.00 H new ATOM 124 N PRO A 12 -7.003 -8.181 -1.008 1.00 0.00 N ATOM 125 CA PRO A 12 -6.843 -7.680 -2.377 1.00 0.00 C ATOM 126 C PRO A 12 -6.015 -6.401 -2.433 1.00 0.00 C ATOM 127 O PRO A 12 -5.655 -5.931 -3.513 1.00 0.00 O ATOM 128 CB PRO A 12 -8.281 -7.407 -2.825 1.00 0.00 C ATOM 129 CG PRO A 12 -9.032 -7.164 -1.561 1.00 0.00 C ATOM 130 CD PRO A 12 -8.385 -8.036 -0.521 1.00 0.00 C ATOM 0 HA PRO A 12 -6.312 -8.390 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.332 -6.543 -3.488 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.692 -8.254 -3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.984 -6.113 -1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.086 -7.414 -1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.417 -7.575 0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.885 -9.001 -0.438 1.00 0.00 H new ATOM 138 N TYR A 13 -5.718 -5.843 -1.266 1.00 0.00 N ATOM 139 CA TYR A 13 -4.934 -4.616 -1.183 1.00 0.00 C ATOM 140 C TYR A 13 -3.673 -4.830 -0.351 1.00 0.00 C ATOM 141 O TYR A 13 -3.676 -4.637 0.865 1.00 0.00 O ATOM 142 CB TYR A 13 -5.773 -3.490 -0.577 1.00 0.00 C ATOM 143 CG TYR A 13 -6.642 -2.773 -1.585 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.610 -3.457 -2.309 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.495 -1.410 -1.813 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.406 -2.806 -3.231 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.288 -0.750 -2.732 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.241 -1.453 -3.439 1.00 0.00 C ATOM 149 OH TYR A 13 -9.033 -0.800 -4.356 1.00 0.00 O ATOM 0 H TYR A 13 -6.008 -6.220 -0.364 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.637 -4.336 -2.194 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.407 -3.903 0.208 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.108 -2.767 -0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.743 -4.517 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.748 -0.857 -1.262 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.153 -3.354 -3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.162 0.310 -2.896 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.790 0.149 -4.381 1.00 0.00 H new ATOM 159 N LYS A 14 -2.595 -5.231 -1.015 1.00 0.00 N ATOM 160 CA LYS A 14 -1.324 -5.471 -0.341 1.00 0.00 C ATOM 161 C LYS A 14 -0.249 -4.518 -0.852 1.00 0.00 C ATOM 162 O LYS A 14 -0.262 -4.117 -2.016 1.00 0.00 O ATOM 163 CB LYS A 14 -0.878 -6.920 -0.549 1.00 0.00 C ATOM 164 CG LYS A 14 0.295 -7.327 0.326 1.00 0.00 C ATOM 165 CD LYS A 14 0.569 -8.819 0.232 1.00 0.00 C ATOM 166 CE LYS A 14 1.984 -9.154 0.677 1.00 0.00 C ATOM 167 NZ LYS A 14 2.979 -8.903 -0.402 1.00 0.00 N ATOM 0 H LYS A 14 -2.576 -5.397 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.467 -5.291 0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.719 -7.583 -0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.606 -7.061 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.184 -6.773 0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.088 -7.059 1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.146 -9.361 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.420 -9.153 -0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.240 -8.558 1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.032 -10.200 0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.931 -9.144 -0.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.750 -9.491 -1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.952 -7.899 -0.673 1.00 0.00 H new ATOM 181 N CYS A 15 0.683 -4.160 0.025 1.00 0.00 N ATOM 182 CA CYS A 15 1.768 -3.256 -0.336 1.00 0.00 C ATOM 183 C CYS A 15 2.859 -3.994 -1.106 1.00 0.00 C ATOM 184 O CYS A 15 3.414 -4.980 -0.624 1.00 0.00 O ATOM 185 CB CYS A 15 2.361 -2.610 0.917 1.00 0.00 C ATOM 186 SG CYS A 15 3.731 -1.457 0.582 1.00 0.00 S ATOM 0 H CYS A 15 0.708 -4.483 0.992 1.00 0.00 H new ATOM 0 HA CYS A 15 1.358 -2.477 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.572 -2.076 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.716 -3.395 1.584 1.00 0.00 H new ATOM 0 HG CYS A 15 3.687 -0.473 1.431 1.00 0.00 H new ATOM 191 N ASN A 16 3.160 -3.509 -2.307 1.00 0.00 N ATOM 192 CA ASN A 16 4.184 -4.123 -3.144 1.00 0.00 C ATOM 193 C ASN A 16 5.564 -3.561 -2.816 1.00 0.00 C ATOM 194 O ASN A 16 6.390 -3.359 -3.705 1.00 0.00 O ATOM 195 CB ASN A 16 3.867 -3.895 -4.623 1.00 0.00 C ATOM 196 CG ASN A 16 4.411 -5.000 -5.508 1.00 0.00 C ATOM 197 OD1 ASN A 16 3.721 -5.978 -5.795 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.656 -4.848 -5.946 1.00 0.00 N ATOM 0 H ASN A 16 2.709 -2.693 -2.722 1.00 0.00 H new ATOM 0 HA ASN A 16 4.190 -5.194 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.787 -3.827 -4.754 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.287 -2.940 -4.939 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.076 -5.558 -6.545 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.192 -4.021 -5.683 1.00 0.00 H new ATOM 205 N GLU A 17 5.806 -3.312 -1.532 1.00 0.00 N ATOM 206 CA GLU A 17 7.085 -2.774 -1.087 1.00 0.00 C ATOM 207 C GLU A 17 7.618 -3.555 0.111 1.00 0.00 C ATOM 208 O GLU A 17 8.807 -3.864 0.186 1.00 0.00 O ATOM 209 CB GLU A 17 6.942 -1.295 -0.723 1.00 0.00 C ATOM 210 CG GLU A 17 6.357 -0.446 -1.839 1.00 0.00 C ATOM 211 CD GLU A 17 7.362 -0.150 -2.935 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.571 -0.087 -2.629 1.00 0.00 O ATOM 213 OE2 GLU A 17 6.940 0.021 -4.098 1.00 0.00 O ATOM 0 H GLU A 17 5.133 -3.474 -0.783 1.00 0.00 H new ATOM 0 HA GLU A 17 7.796 -2.872 -1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.308 -1.207 0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.921 -0.900 -0.453 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.497 -0.960 -2.269 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.992 0.493 -1.423 1.00 0.00 H new ATOM 220 N CYS A 18 6.728 -3.871 1.046 1.00 0.00 N ATOM 221 CA CYS A 18 7.106 -4.616 2.241 1.00 0.00 C ATOM 222 C CYS A 18 6.280 -5.892 2.371 1.00 0.00 C ATOM 223 O CYS A 18 6.819 -6.972 2.607 1.00 0.00 O ATOM 224 CB CYS A 18 6.923 -3.747 3.487 1.00 0.00 C ATOM 225 SG CYS A 18 5.247 -3.057 3.672 1.00 0.00 S ATOM 0 H CYS A 18 5.740 -3.623 0.999 1.00 0.00 H new ATOM 0 HA CYS A 18 8.156 -4.893 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.159 -4.342 4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.640 -2.927 3.454 1.00 0.00 H new ATOM 0 HG CYS A 18 4.870 -2.526 2.547 1.00 0.00 H new ATOM 230 N GLY A 19 4.966 -5.758 2.215 1.00 0.00 N ATOM 231 CA GLY A 19 4.086 -6.908 2.318 1.00 0.00 C ATOM 232 C GLY A 19 3.045 -6.745 3.408 1.00 0.00 C ATOM 233 O GLY A 19 2.838 -7.648 4.219 1.00 0.00 O ATOM 0 H GLY A 19 4.496 -4.874 2.019 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.586 -7.066 1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.680 -7.800 2.518 1.00 0.00 H new ATOM 237 N LYS A 20 2.389 -5.590 3.430 1.00 0.00 N ATOM 238 CA LYS A 20 1.364 -5.311 4.428 1.00 0.00 C ATOM 239 C LYS A 20 0.014 -5.056 3.766 1.00 0.00 C ATOM 240 O LYS A 20 -0.076 -4.332 2.774 1.00 0.00 O ATOM 241 CB LYS A 20 1.765 -4.101 5.275 1.00 0.00 C ATOM 242 CG LYS A 20 2.643 -4.454 6.463 1.00 0.00 C ATOM 243 CD LYS A 20 3.313 -3.222 7.047 1.00 0.00 C ATOM 244 CE LYS A 20 4.158 -3.570 8.263 1.00 0.00 C ATOM 245 NZ LYS A 20 5.098 -2.471 8.619 1.00 0.00 N ATOM 0 H LYS A 20 2.549 -4.831 2.767 1.00 0.00 H new ATOM 0 HA LYS A 20 1.273 -6.185 5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.292 -3.385 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.863 -3.605 5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.040 -4.940 7.230 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.404 -5.171 6.154 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.941 -2.754 6.289 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.554 -2.492 7.327 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.506 -3.779 9.111 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.723 -4.481 8.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.655 -2.747 9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.738 -2.289 7.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.558 -1.608 8.834 1.00 0.00 H new ATOM 259 N VAL A 21 -1.035 -5.655 4.321 1.00 0.00 N ATOM 260 CA VAL A 21 -2.381 -5.491 3.785 1.00 0.00 C ATOM 261 C VAL A 21 -3.166 -4.453 4.580 1.00 0.00 C ATOM 262 O VAL A 21 -2.716 -3.986 5.626 1.00 0.00 O ATOM 263 CB VAL A 21 -3.155 -6.822 3.795 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.608 -7.766 2.735 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.095 -7.463 5.173 1.00 0.00 C ATOM 0 H VAL A 21 -0.978 -6.258 5.142 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.273 -5.150 2.755 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.199 -6.616 3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.167 -8.701 2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.708 -7.306 1.752 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.556 -7.968 2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.647 -8.403 5.162 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.056 -7.656 5.440 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.539 -6.790 5.907 1.00 0.00 H new ATOM 275 N PHE A 22 -4.343 -4.097 4.077 1.00 0.00 N ATOM 276 CA PHE A 22 -5.192 -3.114 4.740 1.00 0.00 C ATOM 277 C PHE A 22 -6.659 -3.332 4.381 1.00 0.00 C ATOM 278 O PHE A 22 -6.980 -3.829 3.300 1.00 0.00 O ATOM 279 CB PHE A 22 -4.766 -1.697 4.352 1.00 0.00 C ATOM 280 CG PHE A 22 -3.335 -1.388 4.687 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.312 -1.769 3.833 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.012 -0.717 5.855 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.994 -1.487 4.140 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.696 -0.432 6.167 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.686 -0.817 5.308 1.00 0.00 C ATOM 0 H PHE A 22 -4.731 -4.474 3.212 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.077 -3.239 5.817 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.918 -1.561 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.412 -0.980 4.859 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.547 -2.292 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.798 -0.413 6.530 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.206 -1.790 3.467 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.458 0.091 7.081 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.343 -0.595 5.549 1.00 0.00 H new ATOM 295 N THR A 23 -7.548 -2.958 5.296 1.00 0.00 N ATOM 296 CA THR A 23 -8.981 -3.113 5.078 1.00 0.00 C ATOM 297 C THR A 23 -9.468 -2.205 3.955 1.00 0.00 C ATOM 298 O THR A 23 -10.142 -2.655 3.029 1.00 0.00 O ATOM 299 CB THR A 23 -9.780 -2.803 6.358 1.00 0.00 C ATOM 300 OG1 THR A 23 -9.481 -1.479 6.814 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.458 -3.807 7.454 1.00 0.00 C ATOM 0 H THR A 23 -7.301 -2.545 6.195 1.00 0.00 H new ATOM 0 HA THR A 23 -9.148 -4.153 4.798 1.00 0.00 H new ATOM 0 HB THR A 23 -10.842 -2.874 6.123 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.994 -1.289 7.627 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.034 -3.567 8.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.715 -4.811 7.115 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.394 -3.764 7.686 1.00 0.00 H new ATOM 309 N GLN A 24 -9.123 -0.924 4.044 1.00 0.00 N ATOM 310 CA GLN A 24 -9.526 0.047 3.034 1.00 0.00 C ATOM 311 C GLN A 24 -8.316 0.568 2.266 1.00 0.00 C ATOM 312 O GLN A 24 -7.187 0.501 2.749 1.00 0.00 O ATOM 313 CB GLN A 24 -10.272 1.212 3.686 1.00 0.00 C ATOM 314 CG GLN A 24 -11.156 1.985 2.721 1.00 0.00 C ATOM 315 CD GLN A 24 -12.352 1.180 2.252 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.407 0.740 1.103 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.319 0.983 3.141 1.00 0.00 N ATOM 0 H GLN A 24 -8.566 -0.535 4.805 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.192 -0.453 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.886 0.829 4.501 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.547 1.895 4.128 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.504 2.898 3.205 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.565 2.288 1.857 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.232 1.366 4.082 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.149 0.449 2.882 1.00 0.00 H new ATOM 326 N ASN A 25 -8.561 1.088 1.068 1.00 0.00 N ATOM 327 CA ASN A 25 -7.491 1.620 0.232 1.00 0.00 C ATOM 328 C ASN A 25 -6.776 2.772 0.933 1.00 0.00 C ATOM 329 O ASN A 25 -5.549 2.781 1.040 1.00 0.00 O ATOM 330 CB ASN A 25 -8.051 2.094 -1.110 1.00 0.00 C ATOM 331 CG ASN A 25 -8.748 3.437 -1.004 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.674 3.608 -0.211 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.303 4.399 -1.806 1.00 0.00 N ATOM 0 H ASN A 25 -9.491 1.152 0.654 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.771 0.821 0.055 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.240 2.165 -1.834 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.753 1.352 -1.490 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.732 5.324 -1.780 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.533 4.212 -2.448 1.00 0.00 H new ATOM 340 N SER A 26 -7.551 3.741 1.408 1.00 0.00 N ATOM 341 CA SER A 26 -6.992 4.900 2.095 1.00 0.00 C ATOM 342 C SER A 26 -5.939 4.471 3.112 1.00 0.00 C ATOM 343 O SER A 26 -4.875 5.083 3.216 1.00 0.00 O ATOM 344 CB SER A 26 -8.101 5.689 2.793 1.00 0.00 C ATOM 345 OG SER A 26 -7.622 6.940 3.257 1.00 0.00 O ATOM 0 H SER A 26 -8.568 3.747 1.330 1.00 0.00 H new ATOM 0 HA SER A 26 -6.515 5.539 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.929 5.847 2.102 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.490 5.111 3.631 1.00 0.00 H new ATOM 0 HG SER A 26 -8.350 7.426 3.698 1.00 0.00 H new ATOM 351 N HIS A 27 -6.243 3.417 3.861 1.00 0.00 N ATOM 352 CA HIS A 27 -5.323 2.905 4.871 1.00 0.00 C ATOM 353 C HIS A 27 -3.974 2.555 4.250 1.00 0.00 C ATOM 354 O HIS A 27 -2.922 2.909 4.785 1.00 0.00 O ATOM 355 CB HIS A 27 -5.917 1.673 5.555 1.00 0.00 C ATOM 356 CG HIS A 27 -6.862 2.004 6.669 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.118 1.147 7.718 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.612 3.108 6.896 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.987 1.708 8.541 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.302 2.899 8.064 1.00 0.00 N ATOM 0 H HIS A 27 -7.119 2.900 3.788 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.169 3.686 5.615 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.441 1.072 4.812 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.106 1.059 5.947 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.659 3.989 6.274 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.373 1.268 9.448 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.952 3.557 8.494 1.00 0.00 H new ATOM 368 N LEU A 28 -4.012 1.859 3.119 1.00 0.00 N ATOM 369 CA LEU A 28 -2.792 1.461 2.425 1.00 0.00 C ATOM 370 C LEU A 28 -2.101 2.670 1.801 1.00 0.00 C ATOM 371 O LEU A 28 -0.915 2.905 2.028 1.00 0.00 O ATOM 372 CB LEU A 28 -3.112 0.427 1.344 1.00 0.00 C ATOM 373 CG LEU A 28 -1.972 0.087 0.382 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.915 -0.752 1.083 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.507 -0.639 -0.843 1.00 0.00 C ATOM 0 H LEU A 28 -4.874 1.559 2.663 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.116 1.017 3.155 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.435 -0.492 1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.957 0.791 0.760 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.509 1.017 0.054 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.112 -0.984 0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.510 -0.195 1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.364 -1.679 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.682 -0.873 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.996 -1.563 -0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.226 -0.002 -1.358 1.00 0.00 H new ATOM 387 N VAL A 29 -2.853 3.434 1.015 1.00 0.00 N ATOM 388 CA VAL A 29 -2.315 4.620 0.361 1.00 0.00 C ATOM 389 C VAL A 29 -1.372 5.379 1.288 1.00 0.00 C ATOM 390 O VAL A 29 -0.209 5.607 0.956 1.00 0.00 O ATOM 391 CB VAL A 29 -3.439 5.568 -0.098 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.856 6.818 -0.738 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.378 4.855 -1.059 1.00 0.00 C ATOM 0 H VAL A 29 -3.837 3.252 0.816 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.762 4.275 -0.513 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.014 5.872 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.665 7.475 -1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.229 7.338 -0.014 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.255 6.537 -1.603 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.166 5.540 -1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.819 4.520 -1.933 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.823 3.994 -0.561 1.00 0.00 H new ATOM 403 N ARG A 30 -1.882 5.768 2.452 1.00 0.00 N ATOM 404 CA ARG A 30 -1.086 6.502 3.428 1.00 0.00 C ATOM 405 C ARG A 30 0.158 5.710 3.822 1.00 0.00 C ATOM 406 O ARG A 30 1.267 6.244 3.843 1.00 0.00 O ATOM 407 CB ARG A 30 -1.922 6.811 4.672 1.00 0.00 C ATOM 408 CG ARG A 30 -2.662 8.136 4.594 1.00 0.00 C ATOM 409 CD ARG A 30 -3.797 8.082 3.583 1.00 0.00 C ATOM 410 NE ARG A 30 -4.110 9.402 3.042 1.00 0.00 N ATOM 411 CZ ARG A 30 -4.923 10.267 3.638 1.00 0.00 C ATOM 412 NH1 ARG A 30 -5.500 9.954 4.790 1.00 0.00 N ATOM 413 NH2 ARG A 30 -5.158 11.449 3.082 1.00 0.00 N ATOM 0 H ARG A 30 -2.843 5.587 2.742 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.769 7.439 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.645 6.009 4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.269 6.820 5.545 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.060 8.390 5.576 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.965 8.927 4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.525 7.411 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.685 7.664 4.057 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.681 9.675 2.158 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.320 9.047 5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.124 10.620 5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.714 11.693 2.197 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.782 12.113 3.540 1.00 0.00 H new ATOM 427 N HIS A 31 -0.035 4.432 4.134 1.00 0.00 N ATOM 428 CA HIS A 31 1.070 3.566 4.528 1.00 0.00 C ATOM 429 C HIS A 31 2.223 3.670 3.533 1.00 0.00 C ATOM 430 O HIS A 31 3.370 3.895 3.919 1.00 0.00 O ATOM 431 CB HIS A 31 0.598 2.115 4.628 1.00 0.00 C ATOM 432 CG HIS A 31 1.714 1.117 4.575 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.449 0.750 5.682 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.217 0.407 3.538 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.358 -0.141 5.328 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.238 -0.367 4.033 1.00 0.00 N ATOM 0 H HIS A 31 -0.946 3.974 4.121 1.00 0.00 H new ATOM 0 HA HIS A 31 1.425 3.893 5.505 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.048 1.984 5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.099 1.912 3.815 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.879 0.443 2.513 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.077 -0.606 5.986 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.811 -1.012 3.488 1.00 0.00 H new ATOM 444 N ARG A 32 1.909 3.505 2.252 1.00 0.00 N ATOM 445 CA ARG A 32 2.919 3.579 1.203 1.00 0.00 C ATOM 446 C ARG A 32 3.884 4.733 1.458 1.00 0.00 C ATOM 447 O ARG A 32 5.018 4.724 0.981 1.00 0.00 O ATOM 448 CB ARG A 32 2.253 3.749 -0.164 1.00 0.00 C ATOM 449 CG ARG A 32 1.264 2.645 -0.501 1.00 0.00 C ATOM 450 CD ARG A 32 1.958 1.450 -1.135 1.00 0.00 C ATOM 451 NE ARG A 32 2.625 1.805 -2.385 1.00 0.00 N ATOM 452 CZ ARG A 32 3.063 0.910 -3.264 1.00 0.00 C ATOM 453 NH1 ARG A 32 2.904 -0.386 -3.031 1.00 0.00 N ATOM 454 NH2 ARG A 32 3.661 1.311 -4.379 1.00 0.00 N ATOM 0 H ARG A 32 0.964 3.319 1.916 1.00 0.00 H new ATOM 0 HA ARG A 32 3.484 2.647 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.736 4.708 -0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.025 3.781 -0.933 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.748 2.329 0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.505 3.030 -1.182 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.689 1.043 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.227 0.664 -1.325 1.00 0.00 H new ATOM 0 HE ARG A 32 2.762 2.794 -2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.445 -0.698 -2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.241 -1.071 -3.707 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.785 2.307 -4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.997 0.623 -5.053 1.00 0.00 H new ATOM 468 N GLY A 33 3.425 5.727 2.212 1.00 0.00 N ATOM 469 CA GLY A 33 4.259 6.875 2.516 1.00 0.00 C ATOM 470 C GLY A 33 5.583 6.480 3.139 1.00 0.00 C ATOM 471 O GLY A 33 6.627 7.040 2.803 1.00 0.00 O ATOM 0 H GLY A 33 2.490 5.758 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.445 7.438 1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.725 7.539 3.196 1.00 0.00 H new ATOM 475 N ILE A 34 5.542 5.514 4.051 1.00 0.00 N ATOM 476 CA ILE A 34 6.748 5.046 4.722 1.00 0.00 C ATOM 477 C ILE A 34 7.838 4.696 3.715 1.00 0.00 C ATOM 478 O ILE A 34 9.026 4.707 4.039 1.00 0.00 O ATOM 479 CB ILE A 34 6.461 3.813 5.600 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.094 2.612 4.726 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.346 4.115 6.590 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.486 1.282 5.330 1.00 0.00 C ATOM 0 H ILE A 34 4.687 5.041 4.342 1.00 0.00 H new ATOM 0 HA ILE A 34 7.092 5.862 5.357 1.00 0.00 H new ATOM 0 HB ILE A 34 7.362 3.568 6.162 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.019 2.618 4.548 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.579 2.718 3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.155 3.234 7.203 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.643 4.945 7.231 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.440 4.382 6.047 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.195 0.476 4.656 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.565 1.256 5.483 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.981 1.154 6.287 1.00 0.00 H new ATOM 494 N HIS A 35 7.426 4.387 2.489 1.00 0.00 N ATOM 495 CA HIS A 35 8.367 4.036 1.432 1.00 0.00 C ATOM 496 C HIS A 35 8.791 5.275 0.648 1.00 0.00 C ATOM 497 O HIS A 35 9.977 5.597 0.568 1.00 0.00 O ATOM 498 CB HIS A 35 7.745 3.009 0.486 1.00 0.00 C ATOM 499 CG HIS A 35 7.330 1.742 1.168 1.00 0.00 C ATOM 500 ND1 HIS A 35 8.161 0.649 1.297 1.00 0.00 N ATOM 501 CD2 HIS A 35 6.164 1.397 1.761 1.00 0.00 C ATOM 502 CE1 HIS A 35 7.524 -0.313 1.939 1.00 0.00 C ATOM 503 NE2 HIS A 35 6.309 0.115 2.232 1.00 0.00 N ATOM 0 H HIS A 35 6.447 4.373 2.204 1.00 0.00 H new ATOM 0 HA HIS A 35 9.252 3.601 1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.875 3.453 0.002 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.461 2.771 -0.301 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.283 2.015 1.848 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.928 -1.285 2.183 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.595 -0.419 2.727 1.00 0.00 H new