USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 190 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 13 CYS SG : rot 130:sc= -1.1 USER MOD Set 1.2: A 16 CYS SG : rot -67:sc= -2.17 USER MOD Set 1.3: A 29 HIS :FLIP no HD1:sc= -2.53 F(o=-11!,f=-10) USER MOD Set 1.4: A 30 GLN :FLIP amide:sc= 0 X(o=-11,f=-10) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -4.59! C(o=-10!,f=-11!) USER MOD Single : A 14 ASN : amide:sc= -0.0163 K(o=-0.016,f=-0.88) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.653 -8.451 0.047 1.00 0.00 N ATOM 111 CA PRO A 10 -9.290 -7.280 0.851 1.00 0.00 C ATOM 112 C PRO A 10 -8.047 -6.575 0.319 1.00 0.00 C ATOM 113 O PRO A 10 -7.363 -7.085 -0.569 1.00 0.00 O ATOM 114 CB PRO A 10 -9.017 -7.872 2.236 1.00 0.00 C ATOM 115 CG PRO A 10 -8.633 -9.288 1.974 1.00 0.00 C ATOM 116 CD PRO A 10 -9.422 -9.714 0.767 1.00 0.00 C ATOM 0 HA PRO A 10 -10.073 -6.521 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.219 -7.333 2.746 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.900 -7.813 2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.562 -9.374 1.791 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.861 -9.920 2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.869 -10.429 0.157 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.360 -10.193 1.049 1.00 0.00 H new ATOM 124 N LEU A 11 -7.759 -5.400 0.867 1.00 0.00 N ATOM 125 CA LEU A 11 -6.597 -4.624 0.448 1.00 0.00 C ATOM 126 C LEU A 11 -5.419 -4.857 1.389 1.00 0.00 C ATOM 127 O LEU A 11 -5.367 -4.300 2.486 1.00 0.00 O ATOM 128 CB LEU A 11 -6.942 -3.134 0.404 1.00 0.00 C ATOM 129 CG LEU A 11 -8.275 -2.773 -0.253 1.00 0.00 C ATOM 130 CD1 LEU A 11 -9.434 -3.379 0.522 1.00 0.00 C ATOM 131 CD2 LEU A 11 -8.429 -1.263 -0.353 1.00 0.00 C ATOM 0 H LEU A 11 -8.314 -4.963 1.603 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.312 -4.954 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.948 -2.753 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.145 -2.613 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.284 -3.186 -1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.374 -3.111 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.332 -4.464 0.540 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.428 -2.997 1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.383 -1.025 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.398 -0.827 0.646 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.617 -0.853 -0.953 1.00 0.00 H new ATOM 143 N VAL A 12 -4.472 -5.681 0.950 1.00 0.00 N ATOM 144 CA VAL A 12 -3.292 -5.985 1.751 1.00 0.00 C ATOM 145 C VAL A 12 -2.013 -5.644 0.996 1.00 0.00 C ATOM 146 O VAL A 12 -1.946 -5.779 -0.226 1.00 0.00 O ATOM 147 CB VAL A 12 -3.256 -7.471 2.156 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.832 -8.340 1.049 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.836 -7.896 2.496 1.00 0.00 C ATOM 0 H VAL A 12 -4.499 -6.150 0.044 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.354 -5.373 2.651 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.872 -7.603 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.798 -9.386 1.353 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.866 -8.050 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.246 -8.207 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.829 -8.948 2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.195 -7.751 1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.465 -7.294 3.325 1.00 0.00 H new ATOM 159 N CYS A 13 -0.998 -5.202 1.731 1.00 0.00 N ATOM 160 CA CYS A 13 0.281 -4.842 1.132 1.00 0.00 C ATOM 161 C CYS A 13 1.057 -6.088 0.715 1.00 0.00 C ATOM 162 O CYS A 13 1.499 -6.868 1.558 1.00 0.00 O ATOM 163 CB CYS A 13 1.113 -4.015 2.114 1.00 0.00 C ATOM 164 SG CYS A 13 2.669 -3.375 1.415 1.00 0.00 S ATOM 0 H CYS A 13 -1.037 -5.085 2.743 1.00 0.00 H new ATOM 0 HA CYS A 13 0.081 -4.245 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.513 -3.176 2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.344 -4.629 2.985 1.00 0.00 H new ATOM 0 HG CYS A 13 2.762 -2.101 1.658 1.00 0.00 H new ATOM 169 N ASN A 14 1.218 -6.268 -0.592 1.00 0.00 N ATOM 170 CA ASN A 14 1.940 -7.419 -1.122 1.00 0.00 C ATOM 171 C ASN A 14 3.424 -7.338 -0.774 1.00 0.00 C ATOM 172 O ASN A 14 4.192 -8.250 -1.076 1.00 0.00 O ATOM 173 CB ASN A 14 1.765 -7.504 -2.639 1.00 0.00 C ATOM 174 CG ASN A 14 0.396 -7.030 -3.090 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.190 -5.842 -3.339 1.00 0.00 O ATOM 176 ND2 ASN A 14 -0.546 -7.959 -3.197 1.00 0.00 N ATOM 0 H ASN A 14 0.858 -5.632 -1.303 1.00 0.00 H new ATOM 0 HA ASN A 14 1.526 -8.317 -0.665 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.533 -6.903 -3.125 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.915 -8.534 -2.962 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.486 -7.700 -3.496 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.330 -8.932 -2.980 1.00 0.00 H new ATOM 183 N GLU A 15 3.817 -6.240 -0.137 1.00 0.00 N ATOM 184 CA GLU A 15 5.209 -6.040 0.251 1.00 0.00 C ATOM 185 C GLU A 15 5.466 -6.584 1.653 1.00 0.00 C ATOM 186 O GLU A 15 6.484 -7.229 1.905 1.00 0.00 O ATOM 187 CB GLU A 15 5.569 -4.554 0.195 1.00 0.00 C ATOM 188 CG GLU A 15 5.068 -3.853 -1.058 1.00 0.00 C ATOM 189 CD GLU A 15 6.073 -3.899 -2.192 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.280 -3.730 -1.924 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.651 -4.104 -3.350 1.00 0.00 O ATOM 0 H GLU A 15 3.193 -5.476 0.121 1.00 0.00 H new ATOM 0 HA GLU A 15 5.838 -6.585 -0.453 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.154 -4.055 1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.652 -4.449 0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.137 -4.318 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.839 -2.814 -0.822 1.00 0.00 H new ATOM 198 N CYS A 16 4.535 -6.318 2.564 1.00 0.00 N ATOM 199 CA CYS A 16 4.660 -6.779 3.942 1.00 0.00 C ATOM 200 C CYS A 16 3.525 -7.734 4.301 1.00 0.00 C ATOM 201 O CYS A 16 3.726 -8.712 5.020 1.00 0.00 O ATOM 202 CB CYS A 16 4.661 -5.587 4.902 1.00 0.00 C ATOM 203 SG CYS A 16 3.137 -4.590 4.851 1.00 0.00 S ATOM 0 H CYS A 16 3.686 -5.786 2.373 1.00 0.00 H new ATOM 0 HA CYS A 16 5.605 -7.314 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.809 -5.953 5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.510 -4.945 4.667 1.00 0.00 H new ATOM 0 HG CYS A 16 3.048 -3.992 3.700 1.00 0.00 H new ATOM 208 N GLY A 17 2.331 -7.443 3.793 1.00 0.00 N ATOM 209 CA GLY A 17 1.181 -8.284 4.071 1.00 0.00 C ATOM 210 C GLY A 17 0.257 -7.680 5.109 1.00 0.00 C ATOM 211 O GLY A 17 -0.242 -8.380 5.990 1.00 0.00 O ATOM 0 H GLY A 17 2.140 -6.640 3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.626 -8.451 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.523 -9.259 4.418 1.00 0.00 H new ATOM 215 N LYS A 18 0.029 -6.375 5.007 1.00 0.00 N ATOM 216 CA LYS A 18 -0.841 -5.675 5.945 1.00 0.00 C ATOM 217 C LYS A 18 -2.162 -5.296 5.283 1.00 0.00 C ATOM 218 O LYS A 18 -2.189 -4.535 4.315 1.00 0.00 O ATOM 219 CB LYS A 18 -0.147 -4.419 6.476 1.00 0.00 C ATOM 220 CG LYS A 18 -0.661 -3.968 7.832 1.00 0.00 C ATOM 221 CD LYS A 18 -0.002 -2.672 8.276 1.00 0.00 C ATOM 222 CE LYS A 18 -0.534 -2.208 9.623 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.436 -0.731 9.779 1.00 0.00 N ATOM 0 H LYS A 18 0.435 -5.781 4.284 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.051 -6.347 6.777 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.924 -4.608 6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.280 -3.609 5.758 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.741 -3.830 7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.471 -4.746 8.571 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.077 -2.815 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.178 -1.899 7.528 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.574 -2.516 9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.025 -2.695 10.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.809 -0.455 10.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.559 -0.439 9.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.990 -0.266 9.032 1.00 0.00 H new ATOM 237 N THR A 19 -3.259 -5.832 5.811 1.00 0.00 N ATOM 238 CA THR A 19 -4.583 -5.550 5.271 1.00 0.00 C ATOM 239 C THR A 19 -5.039 -4.143 5.640 1.00 0.00 C ATOM 240 O THR A 19 -4.595 -3.577 6.639 1.00 0.00 O ATOM 241 CB THR A 19 -5.624 -6.564 5.780 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.756 -6.460 7.202 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.225 -7.984 5.405 1.00 0.00 C ATOM 0 H THR A 19 -3.256 -6.464 6.612 1.00 0.00 H new ATOM 0 HA THR A 19 -4.506 -5.632 4.187 1.00 0.00 H new ATOM 0 HB THR A 19 -6.580 -6.336 5.310 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.421 -7.107 7.517 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.975 -8.683 5.775 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.155 -8.068 4.320 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.259 -8.220 5.850 1.00 0.00 H new ATOM 251 N PHE A 20 -5.928 -3.582 4.827 1.00 0.00 N ATOM 252 CA PHE A 20 -6.444 -2.240 5.068 1.00 0.00 C ATOM 253 C PHE A 20 -7.947 -2.180 4.810 1.00 0.00 C ATOM 254 O PHE A 20 -8.523 -3.095 4.221 1.00 0.00 O ATOM 255 CB PHE A 20 -5.723 -1.225 4.178 1.00 0.00 C ATOM 256 CG PHE A 20 -4.247 -1.138 4.444 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.753 -0.268 5.403 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.354 -1.925 3.736 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.396 -0.184 5.649 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.995 -1.847 3.978 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.516 -0.976 4.937 1.00 0.00 C ATOM 0 H PHE A 20 -6.306 -4.036 3.996 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.262 -1.991 6.113 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.881 -1.493 3.133 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.170 -0.242 4.326 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.437 0.351 5.965 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.724 -2.608 2.986 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.024 0.500 6.397 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.309 -2.466 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.455 -0.914 5.130 1.00 0.00 H new ATOM 271 N ARG A 21 -8.576 -1.098 5.256 1.00 0.00 N ATOM 272 CA ARG A 21 -10.011 -0.919 5.076 1.00 0.00 C ATOM 273 C ARG A 21 -10.307 -0.159 3.787 1.00 0.00 C ATOM 274 O ARG A 21 -11.130 -0.588 2.978 1.00 0.00 O ATOM 275 CB ARG A 21 -10.607 -0.171 6.270 1.00 0.00 C ATOM 276 CG ARG A 21 -12.126 -0.102 6.250 1.00 0.00 C ATOM 277 CD ARG A 21 -12.652 0.897 7.268 1.00 0.00 C ATOM 278 NE ARG A 21 -12.162 2.249 7.013 1.00 0.00 N ATOM 279 CZ ARG A 21 -11.024 2.723 7.505 1.00 0.00 C ATOM 280 NH1 ARG A 21 -10.261 1.959 8.275 1.00 0.00 N ATOM 281 NH2 ARG A 21 -10.646 3.964 7.228 1.00 0.00 N ATOM 0 H ARG A 21 -8.114 -0.331 5.745 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.469 -1.906 5.009 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.286 -0.659 7.190 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.206 0.842 6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.465 0.180 5.253 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.539 -1.089 6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.742 0.897 7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.353 0.586 8.269 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.725 2.863 6.424 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.548 1.004 8.491 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.387 2.326 8.652 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.230 4.555 6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.771 4.327 7.607 1.00 0.00 H new ATOM 295 N GLN A 22 -9.631 0.970 3.603 1.00 0.00 N ATOM 296 CA GLN A 22 -9.823 1.790 2.412 1.00 0.00 C ATOM 297 C GLN A 22 -8.673 1.599 1.429 1.00 0.00 C ATOM 298 O GLN A 22 -7.627 1.053 1.780 1.00 0.00 O ATOM 299 CB GLN A 22 -9.941 3.265 2.797 1.00 0.00 C ATOM 300 CG GLN A 22 -11.032 3.543 3.818 1.00 0.00 C ATOM 301 CD GLN A 22 -11.493 4.987 3.803 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.691 5.904 3.624 1.00 0.00 O ATOM 303 NE2 GLN A 22 -12.790 5.197 3.990 1.00 0.00 N ATOM 0 H GLN A 22 -8.946 1.338 4.263 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.747 1.473 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.986 3.605 3.197 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.137 3.851 1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.884 2.892 3.620 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.665 3.294 4.813 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.419 4.407 4.135 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.158 6.148 3.989 1.00 0.00 H new ATOM 312 N SER A 23 -8.874 2.051 0.195 1.00 0.00 N ATOM 313 CA SER A 23 -7.855 1.926 -0.840 1.00 0.00 C ATOM 314 C SER A 23 -6.663 2.830 -0.542 1.00 0.00 C ATOM 315 O SER A 23 -5.511 2.435 -0.716 1.00 0.00 O ATOM 316 CB SER A 23 -8.444 2.275 -2.209 1.00 0.00 C ATOM 317 OG SER A 23 -9.028 3.566 -2.199 1.00 0.00 O ATOM 0 H SER A 23 -9.733 2.507 -0.112 1.00 0.00 H new ATOM 0 HA SER A 23 -7.510 0.892 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.661 2.232 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.195 1.535 -2.485 1.00 0.00 H new ATOM 0 HG SER A 23 -9.395 3.766 -3.085 1.00 0.00 H new ATOM 323 N SER A 24 -6.950 4.047 -0.090 1.00 0.00 N ATOM 324 CA SER A 24 -5.903 5.010 0.229 1.00 0.00 C ATOM 325 C SER A 24 -4.986 4.473 1.325 1.00 0.00 C ATOM 326 O SER A 24 -3.764 4.467 1.178 1.00 0.00 O ATOM 327 CB SER A 24 -6.520 6.339 0.671 1.00 0.00 C ATOM 328 OG SER A 24 -7.339 6.885 -0.348 1.00 0.00 O ATOM 0 H SER A 24 -7.899 4.389 0.063 1.00 0.00 H new ATOM 0 HA SER A 24 -5.309 5.174 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.111 6.187 1.574 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.729 7.045 0.923 1.00 0.00 H new ATOM 0 HG SER A 24 -7.723 7.733 -0.040 1.00 0.00 H new ATOM 334 N CYS A 25 -5.587 4.023 2.421 1.00 0.00 N ATOM 335 CA CYS A 25 -4.826 3.484 3.542 1.00 0.00 C ATOM 336 C CYS A 25 -3.644 2.655 3.049 1.00 0.00 C ATOM 337 O CYS A 25 -2.487 2.992 3.303 1.00 0.00 O ATOM 338 CB CYS A 25 -5.728 2.629 4.434 1.00 0.00 C ATOM 339 SG CYS A 25 -6.836 3.585 5.496 1.00 0.00 S ATOM 0 H CYS A 25 -6.598 4.021 2.557 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.441 4.322 4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.325 1.970 3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.103 1.991 5.059 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.559 2.774 6.210 1.00 0.00 H new ATOM 345 N LEU A 26 -3.943 1.568 2.346 1.00 0.00 N ATOM 346 CA LEU A 26 -2.906 0.689 1.818 1.00 0.00 C ATOM 347 C LEU A 26 -1.897 1.474 0.986 1.00 0.00 C ATOM 348 O LEU A 26 -0.724 1.572 1.345 1.00 0.00 O ATOM 349 CB LEU A 26 -3.532 -0.419 0.969 1.00 0.00 C ATOM 350 CG LEU A 26 -2.561 -1.259 0.140 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.615 -2.031 1.047 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.322 -2.210 -0.772 1.00 0.00 C ATOM 0 H LEU A 26 -4.895 1.274 2.129 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.382 0.240 2.662 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.086 -1.086 1.629 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.257 0.034 0.293 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.969 -0.587 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.931 -2.623 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.045 -1.331 1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.191 -2.692 1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.614 -2.800 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.940 -2.876 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.958 -1.637 -1.446 1.00 0.00 H new ATOM 364 N SER A 27 -2.363 2.035 -0.125 1.00 0.00 N ATOM 365 CA SER A 27 -1.502 2.811 -1.009 1.00 0.00 C ATOM 366 C SER A 27 -0.611 3.755 -0.208 1.00 0.00 C ATOM 367 O SER A 27 0.610 3.596 -0.174 1.00 0.00 O ATOM 368 CB SER A 27 -2.345 3.610 -2.005 1.00 0.00 C ATOM 369 OG SER A 27 -2.657 2.832 -3.148 1.00 0.00 O ATOM 0 H SER A 27 -3.333 1.966 -0.434 1.00 0.00 H new ATOM 0 HA SER A 27 -0.866 2.116 -1.557 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.265 3.941 -1.524 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.804 4.506 -2.308 1.00 0.00 H new ATOM 0 HG SER A 27 -3.198 3.364 -3.768 1.00 0.00 H new ATOM 375 N LYS A 28 -1.230 4.738 0.436 1.00 0.00 N ATOM 376 CA LYS A 28 -0.495 5.709 1.239 1.00 0.00 C ATOM 377 C LYS A 28 0.549 5.017 2.109 1.00 0.00 C ATOM 378 O LYS A 28 1.519 5.637 2.545 1.00 0.00 O ATOM 379 CB LYS A 28 -1.460 6.507 2.119 1.00 0.00 C ATOM 380 CG LYS A 28 -0.835 7.747 2.736 1.00 0.00 C ATOM 381 CD LYS A 28 -0.886 8.930 1.783 1.00 0.00 C ATOM 382 CE LYS A 28 -2.237 9.627 1.832 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.304 10.774 0.884 1.00 0.00 N ATOM 0 H LYS A 28 -2.239 4.884 0.418 1.00 0.00 H new ATOM 0 HA LYS A 28 0.018 6.391 0.561 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.323 6.803 1.522 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.830 5.862 2.916 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.358 7.999 3.658 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.201 7.539 3.004 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.100 9.640 2.040 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.688 8.589 0.767 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.024 8.912 1.593 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.426 9.982 2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.240 11.223 0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.570 11.469 1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.149 10.432 -0.086 1.00 0.00 H new ATOM 397 N HIS A 29 0.345 3.727 2.357 1.00 0.00 N ATOM 398 CA HIS A 29 1.270 2.950 3.174 1.00 0.00 C ATOM 399 C HIS A 29 2.289 2.224 2.300 1.00 0.00 C ATOM 400 O HIS A 29 3.435 2.026 2.702 1.00 0.00 O ATOM 401 CB HIS A 29 0.504 1.940 4.030 1.00 0.00 C ATOM 402 CG HIS A 29 1.282 0.696 4.328 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.570 -0.376 3.553 1.00 0.00 N flip ATOM 404 CD2 HIS A 29 1.866 0.448 5.553 1.00 0.00 C flip ATOM 405 CE1 HIS A 29 2.316 -1.241 4.315 1.00 0.00 C flip ATOM 406 NE2 HIS A 29 2.481 -0.720 5.518 1.00 0.00 N flip ATOM 0 H HIS A 29 -0.452 3.198 2.004 1.00 0.00 H new ATOM 0 HA HIS A 29 1.804 3.639 3.829 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.219 2.414 4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.419 1.668 3.518 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.826 1.107 6.408 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.705 -2.193 3.985 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.996 -1.147 6.288 1.00 0.00 H new ATOM 414 N GLN A 30 1.862 1.831 1.104 1.00 0.00 N ATOM 415 CA GLN A 30 2.737 1.127 0.175 1.00 0.00 C ATOM 416 C GLN A 30 3.949 1.979 -0.184 1.00 0.00 C ATOM 417 O GLN A 30 5.055 1.464 -0.353 1.00 0.00 O ATOM 418 CB GLN A 30 1.970 0.750 -1.094 1.00 0.00 C ATOM 419 CG GLN A 30 0.798 -0.185 -0.843 1.00 0.00 C ATOM 420 CD GLN A 30 0.501 -1.081 -2.029 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.635 -2.387 -1.833 1.00 0.00 O flip ATOM 422 NE2 GLN A 30 0.155 -0.604 -3.110 1.00 0.00 N flip ATOM 0 H GLN A 30 0.916 1.988 0.756 1.00 0.00 H new ATOM 0 HA GLN A 30 3.087 0.218 0.664 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.603 1.659 -1.570 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.657 0.278 -1.796 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.011 -0.803 0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.088 0.405 -0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.065 0.406 -3.216 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.041 -1.219 -3.899 1.00 0.00 H new ATOM 431 N ARG A 31 3.735 3.286 -0.298 1.00 0.00 N ATOM 432 CA ARG A 31 4.810 4.210 -0.638 1.00 0.00 C ATOM 433 C ARG A 31 6.021 3.990 0.264 1.00 0.00 C ATOM 434 O ARG A 31 7.137 4.392 -0.069 1.00 0.00 O ATOM 435 CB ARG A 31 4.326 5.656 -0.517 1.00 0.00 C ATOM 436 CG ARG A 31 3.616 5.953 0.793 1.00 0.00 C ATOM 437 CD ARG A 31 3.803 7.403 1.212 1.00 0.00 C ATOM 438 NE ARG A 31 5.157 7.662 1.695 1.00 0.00 N ATOM 439 CZ ARG A 31 5.538 7.466 2.953 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.673 7.010 3.848 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.788 7.725 3.316 1.00 0.00 N ATOM 0 H ARG A 31 2.827 3.729 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 31 5.107 4.019 -1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.180 6.326 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.651 5.875 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.553 5.738 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.999 5.295 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.589 8.056 0.366 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.085 7.650 1.994 1.00 0.00 H new ATOM 0 HE ARG A 31 5.847 8.012 1.031 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.712 6.809 3.572 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.968 6.861 4.813 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.456 8.075 2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.080 7.575 4.282 1.00 0.00 H new ATOM 455 N ILE A 32 5.793 3.352 1.407 1.00 0.00 N ATOM 456 CA ILE A 32 6.865 3.079 2.356 1.00 0.00 C ATOM 457 C ILE A 32 7.850 2.060 1.795 1.00 0.00 C ATOM 458 O ILE A 32 9.050 2.126 2.065 1.00 0.00 O ATOM 459 CB ILE A 32 6.312 2.557 3.696 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.934 1.079 3.576 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.110 3.383 4.130 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.211 0.540 4.790 1.00 0.00 C ATOM 0 H ILE A 32 4.876 3.015 1.698 1.00 0.00 H new ATOM 0 HA ILE A 32 7.381 4.023 2.528 1.00 0.00 H new ATOM 0 HB ILE A 32 7.088 2.653 4.455 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.303 0.944 2.698 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.838 0.493 3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.730 3.002 5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.409 4.424 4.250 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.329 3.315 3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.974 -0.513 4.635 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.848 0.643 5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.289 1.101 4.943 1.00 0.00 H new ATOM 474 N HIS A 33 7.336 1.118 1.010 1.00 0.00 N ATOM 475 CA HIS A 33 8.172 0.085 0.407 1.00 0.00 C ATOM 476 C HIS A 33 8.656 0.515 -0.974 1.00 0.00 C ATOM 477 O HIS A 33 9.852 0.485 -1.260 1.00 0.00 O ATOM 478 CB HIS A 33 7.398 -1.230 0.303 1.00 0.00 C ATOM 479 CG HIS A 33 6.741 -1.641 1.584 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.443 -2.117 2.671 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.437 -1.645 1.949 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.600 -2.397 3.649 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.377 -2.119 3.237 1.00 0.00 N ATOM 0 H HIS A 33 6.345 1.049 0.777 1.00 0.00 H new ATOM 0 HA HIS A 33 9.042 -0.063 1.047 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.637 -1.134 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.079 -2.019 -0.016 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.455 -2.235 2.713 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.600 -1.334 1.341 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.866 -2.787 4.620 1.00 0.00 H new