USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 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 138:sc= -0.42 USER MOD Set 1.2: A 16 CYS SG : rot -65:sc= -1.16 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.47 K(o=-6.3,f=-7.4) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.27 X(o=-6.3,f=-6.6!) USER MOD Single : A 14 ASN : amide:sc= -0.0809 X(o=-0.081,f=-0.081) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.0125 (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) 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= -0.362 USER MOD Single : A 27 SER OG : rot 169:sc= -0.986 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.486 -8.560 -0.526 1.00 0.00 N ATOM 111 CA PRO A 10 -9.012 -7.436 0.287 1.00 0.00 C ATOM 112 C PRO A 10 -7.707 -6.849 -0.239 1.00 0.00 C ATOM 113 O PRO A 10 -7.028 -7.460 -1.066 1.00 0.00 O ATOM 114 CB PRO A 10 -8.800 -8.061 1.668 1.00 0.00 C ATOM 115 CG PRO A 10 -8.553 -9.505 1.395 1.00 0.00 C ATOM 116 CD PRO A 10 -9.378 -9.845 0.185 1.00 0.00 C ATOM 0 HA PRO A 10 -9.718 -6.605 0.284 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.955 -7.605 2.184 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.674 -7.922 2.304 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.495 -9.692 1.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.841 -10.118 2.249 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.896 -10.605 -0.430 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.358 -10.234 0.463 1.00 0.00 H new ATOM 124 N LEU A 11 -7.360 -5.661 0.245 1.00 0.00 N ATOM 125 CA LEU A 11 -6.134 -4.992 -0.176 1.00 0.00 C ATOM 126 C LEU A 11 -5.039 -5.152 0.873 1.00 0.00 C ATOM 127 O LEU A 11 -5.044 -4.472 1.900 1.00 0.00 O ATOM 128 CB LEU A 11 -6.402 -3.507 -0.429 1.00 0.00 C ATOM 129 CG LEU A 11 -7.691 -3.176 -1.181 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.897 -1.671 -1.250 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.663 -3.777 -2.578 1.00 0.00 C ATOM 0 H LEU A 11 -7.910 -5.142 0.929 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.794 -5.456 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.424 -2.993 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.562 -3.097 -0.990 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.529 -3.612 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.819 -1.454 -1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.963 -1.266 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.056 -1.212 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.589 -3.531 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.816 -3.371 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.564 -4.860 -2.506 1.00 0.00 H new ATOM 143 N VAL A 12 -4.098 -6.053 0.607 1.00 0.00 N ATOM 144 CA VAL A 12 -2.994 -6.300 1.526 1.00 0.00 C ATOM 145 C VAL A 12 -1.653 -5.985 0.872 1.00 0.00 C ATOM 146 O VAL A 12 -1.391 -6.393 -0.260 1.00 0.00 O ATOM 147 CB VAL A 12 -2.984 -7.761 2.012 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.326 -8.706 0.871 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.634 -8.111 2.620 1.00 0.00 C ATOM 0 H VAL A 12 -4.079 -6.624 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.142 -5.641 2.382 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.744 -7.874 2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.314 -9.734 1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.318 -8.468 0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.592 -8.594 0.073 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.645 -9.147 2.958 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.853 -7.982 1.871 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.436 -7.455 3.467 1.00 0.00 H new ATOM 159 N CYS A 13 -0.807 -5.256 1.591 1.00 0.00 N ATOM 160 CA CYS A 13 0.508 -4.885 1.082 1.00 0.00 C ATOM 161 C CYS A 13 1.321 -6.124 0.721 1.00 0.00 C ATOM 162 O CYS A 13 1.672 -6.923 1.589 1.00 0.00 O ATOM 163 CB CYS A 13 1.262 -4.050 2.118 1.00 0.00 C ATOM 164 SG CYS A 13 2.832 -3.351 1.511 1.00 0.00 S ATOM 0 H CYS A 13 -1.009 -4.910 2.529 1.00 0.00 H new ATOM 0 HA CYS A 13 0.366 -4.290 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.618 -3.235 2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.466 -4.671 2.990 1.00 0.00 H new ATOM 0 HG CYS A 13 2.946 -2.122 1.919 1.00 0.00 H new ATOM 169 N ASN A 14 1.617 -6.278 -0.565 1.00 0.00 N ATOM 170 CA ASN A 14 2.389 -7.420 -1.041 1.00 0.00 C ATOM 171 C ASN A 14 3.856 -7.289 -0.645 1.00 0.00 C ATOM 172 O ASN A 14 4.681 -8.133 -0.992 1.00 0.00 O ATOM 173 CB ASN A 14 2.269 -7.545 -2.561 1.00 0.00 C ATOM 174 CG ASN A 14 2.680 -8.916 -3.063 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.762 -9.085 -3.625 1.00 0.00 O ATOM 176 ND2 ASN A 14 1.815 -9.903 -2.861 1.00 0.00 N ATOM 0 H ASN A 14 1.334 -5.626 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 14 1.985 -8.319 -0.576 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.240 -7.346 -2.859 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.891 -6.786 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.036 -10.847 -3.176 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.929 -9.717 -2.390 1.00 0.00 H new ATOM 183 N GLU A 15 4.173 -6.224 0.086 1.00 0.00 N ATOM 184 CA GLU A 15 5.541 -5.983 0.530 1.00 0.00 C ATOM 185 C GLU A 15 5.749 -6.491 1.953 1.00 0.00 C ATOM 186 O GLU A 15 6.741 -7.158 2.248 1.00 0.00 O ATOM 187 CB GLU A 15 5.868 -4.490 0.457 1.00 0.00 C ATOM 188 CG GLU A 15 5.487 -3.847 -0.867 1.00 0.00 C ATOM 189 CD GLU A 15 5.952 -2.407 -0.971 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.089 -2.184 -1.436 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.179 -1.505 -0.588 1.00 0.00 O ATOM 0 H GLU A 15 3.502 -5.516 0.383 1.00 0.00 H new ATOM 0 HA GLU A 15 6.212 -6.528 -0.133 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.350 -3.973 1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.936 -4.352 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.919 -4.424 -1.685 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.404 -3.885 -0.987 1.00 0.00 H new ATOM 198 N CYS A 16 4.806 -6.170 2.833 1.00 0.00 N ATOM 199 CA CYS A 16 4.884 -6.592 4.227 1.00 0.00 C ATOM 200 C CYS A 16 3.816 -7.636 4.540 1.00 0.00 C ATOM 201 O CYS A 16 4.058 -8.581 5.289 1.00 0.00 O ATOM 202 CB CYS A 16 4.724 -5.388 5.156 1.00 0.00 C ATOM 203 SG CYS A 16 3.146 -4.499 4.955 1.00 0.00 S ATOM 0 H CYS A 16 3.979 -5.619 2.605 1.00 0.00 H new ATOM 0 HA CYS A 16 5.864 -7.040 4.390 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.810 -5.726 6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.545 -4.694 4.978 1.00 0.00 H new ATOM 0 HG CYS A 16 3.099 -3.961 3.772 1.00 0.00 H new ATOM 208 N GLY A 17 2.634 -7.457 3.959 1.00 0.00 N ATOM 209 CA GLY A 17 1.546 -8.391 4.188 1.00 0.00 C ATOM 210 C GLY A 17 0.515 -7.853 5.160 1.00 0.00 C ATOM 211 O GLY A 17 0.020 -8.582 6.020 1.00 0.00 O ATOM 0 H GLY A 17 2.410 -6.683 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.061 -8.619 3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.950 -9.327 4.573 1.00 0.00 H new ATOM 215 N LYS A 18 0.190 -6.571 5.026 1.00 0.00 N ATOM 216 CA LYS A 18 -0.789 -5.934 5.899 1.00 0.00 C ATOM 217 C LYS A 18 -2.058 -5.583 5.129 1.00 0.00 C ATOM 218 O LYS A 18 -2.005 -4.915 4.096 1.00 0.00 O ATOM 219 CB LYS A 18 -0.196 -4.672 6.529 1.00 0.00 C ATOM 220 CG LYS A 18 -1.216 -3.825 7.270 1.00 0.00 C ATOM 221 CD LYS A 18 -0.564 -2.628 7.942 1.00 0.00 C ATOM 222 CE LYS A 18 -1.584 -1.787 8.694 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.137 -0.375 8.845 1.00 0.00 N ATOM 0 H LYS A 18 0.591 -5.953 4.321 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.048 -6.639 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.596 -4.959 7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.266 -4.069 5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.980 -3.481 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.720 -4.434 8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.206 -2.972 8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.067 -2.014 7.191 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.536 -1.812 8.164 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.756 -2.220 9.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.636 0.063 9.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.112 -0.352 9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.350 0.152 7.974 1.00 0.00 H new ATOM 237 N THR A 19 -3.199 -6.035 5.639 1.00 0.00 N ATOM 238 CA THR A 19 -4.481 -5.768 5.000 1.00 0.00 C ATOM 239 C THR A 19 -5.029 -4.407 5.413 1.00 0.00 C ATOM 240 O THR A 19 -4.800 -3.948 6.532 1.00 0.00 O ATOM 241 CB THR A 19 -5.518 -6.853 5.347 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.792 -6.837 6.752 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.019 -8.230 4.937 1.00 0.00 C ATOM 0 H THR A 19 -3.261 -6.588 6.494 1.00 0.00 H new ATOM 0 HA THR A 19 -4.305 -5.774 3.924 1.00 0.00 H new ATOM 0 HB THR A 19 -6.434 -6.638 4.797 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.453 -7.528 6.964 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.768 -8.979 5.192 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.840 -8.247 3.862 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.090 -8.452 5.463 1.00 0.00 H new ATOM 251 N PHE A 20 -5.753 -3.765 4.503 1.00 0.00 N ATOM 252 CA PHE A 20 -6.334 -2.455 4.773 1.00 0.00 C ATOM 253 C PHE A 20 -7.821 -2.438 4.433 1.00 0.00 C ATOM 254 O PHE A 20 -8.307 -3.285 3.682 1.00 0.00 O ATOM 255 CB PHE A 20 -5.604 -1.375 3.971 1.00 0.00 C ATOM 256 CG PHE A 20 -4.156 -1.227 4.343 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.212 -2.127 3.877 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.740 -0.188 5.161 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.879 -1.994 4.218 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.409 -0.050 5.504 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.477 -0.954 5.033 1.00 0.00 C ATOM 0 H PHE A 20 -5.952 -4.130 3.572 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.221 -2.248 5.837 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.676 -1.611 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.108 -0.420 4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.521 -2.942 3.240 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.464 0.521 5.534 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.153 -2.702 3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.097 0.765 6.141 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.436 -0.848 5.301 1.00 0.00 H new ATOM 271 N ARG A 21 -8.539 -1.469 4.992 1.00 0.00 N ATOM 272 CA ARG A 21 -9.971 -1.343 4.750 1.00 0.00 C ATOM 273 C ARG A 21 -10.240 -0.546 3.477 1.00 0.00 C ATOM 274 O ARG A 21 -10.966 -0.999 2.593 1.00 0.00 O ATOM 275 CB ARG A 21 -10.653 -0.666 5.941 1.00 0.00 C ATOM 276 CG ARG A 21 -12.164 -0.827 5.949 1.00 0.00 C ATOM 277 CD ARG A 21 -12.776 -0.281 7.230 1.00 0.00 C ATOM 278 NE ARG A 21 -12.795 -1.280 8.296 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.620 -2.321 8.312 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.487 -2.500 7.325 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.578 -3.187 9.316 1.00 0.00 N ATOM 0 H ARG A 21 -8.152 -0.760 5.615 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.382 -2.345 4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.247 -1.079 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.409 0.396 5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.591 -0.308 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.419 -1.881 5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.210 0.590 7.560 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.793 0.056 7.031 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.139 -1.172 9.070 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.522 -1.837 6.550 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.119 -3.300 7.340 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.912 -3.054 10.077 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.212 -3.986 9.327 1.00 0.00 H new ATOM 295 N GLN A 22 -9.649 0.641 3.392 1.00 0.00 N ATOM 296 CA GLN A 22 -9.825 1.500 2.228 1.00 0.00 C ATOM 297 C GLN A 22 -8.705 1.283 1.216 1.00 0.00 C ATOM 298 O GLN A 22 -7.718 0.607 1.504 1.00 0.00 O ATOM 299 CB GLN A 22 -9.867 2.969 2.653 1.00 0.00 C ATOM 300 CG GLN A 22 -11.157 3.363 3.355 1.00 0.00 C ATOM 301 CD GLN A 22 -11.345 4.865 3.430 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.223 5.426 2.773 1.00 0.00 O ATOM 303 NE2 GLN A 22 -10.519 5.526 4.233 1.00 0.00 N ATOM 0 H GLN A 22 -9.044 1.030 4.116 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.772 1.239 1.756 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.026 3.171 3.316 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.736 3.597 1.772 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -12.003 2.921 2.828 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.158 2.950 4.364 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.806 5.021 4.759 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.598 6.539 4.324 1.00 0.00 H new ATOM 312 N SER A 23 -8.866 1.861 0.030 1.00 0.00 N ATOM 313 CA SER A 23 -7.869 1.727 -1.027 1.00 0.00 C ATOM 314 C SER A 23 -6.706 2.687 -0.801 1.00 0.00 C ATOM 315 O SER A 23 -5.541 2.310 -0.930 1.00 0.00 O ATOM 316 CB SER A 23 -8.506 1.991 -2.393 1.00 0.00 C ATOM 317 OG SER A 23 -7.720 1.440 -3.436 1.00 0.00 O ATOM 0 H SER A 23 -9.676 2.426 -0.223 1.00 0.00 H new ATOM 0 HA SER A 23 -7.485 0.707 -1.004 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.507 1.560 -2.421 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.617 3.065 -2.545 1.00 0.00 H new ATOM 0 HG SER A 23 -8.149 1.620 -4.299 1.00 0.00 H new ATOM 323 N SER A 24 -7.030 3.932 -0.464 1.00 0.00 N ATOM 324 CA SER A 24 -6.013 4.948 -0.223 1.00 0.00 C ATOM 325 C SER A 24 -5.128 4.563 0.958 1.00 0.00 C ATOM 326 O SER A 24 -3.928 4.842 0.965 1.00 0.00 O ATOM 327 CB SER A 24 -6.670 6.305 0.038 1.00 0.00 C ATOM 328 OG SER A 24 -7.639 6.212 1.069 1.00 0.00 O ATOM 0 H SER A 24 -7.989 4.261 -0.352 1.00 0.00 H new ATOM 0 HA SER A 24 -5.388 5.019 -1.113 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.909 7.034 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.140 6.667 -0.876 1.00 0.00 H new ATOM 0 HG SER A 24 -8.043 7.092 1.218 1.00 0.00 H new ATOM 334 N CYS A 25 -5.728 3.921 1.954 1.00 0.00 N ATOM 335 CA CYS A 25 -4.995 3.497 3.142 1.00 0.00 C ATOM 336 C CYS A 25 -3.796 2.635 2.762 1.00 0.00 C ATOM 337 O CYS A 25 -2.661 2.933 3.135 1.00 0.00 O ATOM 338 CB CYS A 25 -5.917 2.723 4.085 1.00 0.00 C ATOM 339 SG CYS A 25 -5.492 2.892 5.835 1.00 0.00 S ATOM 0 H CYS A 25 -6.720 3.683 1.963 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.631 4.389 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.941 3.065 3.936 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.891 1.667 3.816 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.329 2.204 6.553 1.00 0.00 H new ATOM 345 N LEU A 26 -4.055 1.564 2.020 1.00 0.00 N ATOM 346 CA LEU A 26 -2.997 0.657 1.590 1.00 0.00 C ATOM 347 C LEU A 26 -1.961 1.390 0.744 1.00 0.00 C ATOM 348 O LEU A 26 -0.772 1.388 1.062 1.00 0.00 O ATOM 349 CB LEU A 26 -3.589 -0.509 0.796 1.00 0.00 C ATOM 350 CG LEU A 26 -2.596 -1.338 -0.019 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.712 -2.168 0.899 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.332 -2.233 -1.005 1.00 0.00 C ATOM 0 H LEU A 26 -4.989 1.303 1.704 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.502 0.268 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.101 -1.173 1.492 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.345 -0.114 0.117 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.960 -0.656 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.012 -2.751 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.157 -1.507 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.332 -2.841 1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.610 -2.816 -1.577 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.993 -2.907 -0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.921 -1.618 -1.685 1.00 0.00 H new ATOM 364 N SER A 27 -2.421 2.017 -0.334 1.00 0.00 N ATOM 365 CA SER A 27 -1.534 2.753 -1.227 1.00 0.00 C ATOM 366 C SER A 27 -0.672 3.739 -0.445 1.00 0.00 C ATOM 367 O SER A 27 0.557 3.658 -0.463 1.00 0.00 O ATOM 368 CB SER A 27 -2.348 3.499 -2.287 1.00 0.00 C ATOM 369 OG SER A 27 -3.329 4.327 -1.687 1.00 0.00 O ATOM 0 H SER A 27 -3.403 2.030 -0.610 1.00 0.00 H new ATOM 0 HA SER A 27 -0.878 2.036 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.682 4.105 -2.901 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.830 2.782 -2.951 1.00 0.00 H new ATOM 0 HG SER A 27 -3.714 4.922 -2.364 1.00 0.00 H new ATOM 375 N LYS A 28 -1.324 4.670 0.243 1.00 0.00 N ATOM 376 CA LYS A 28 -0.620 5.673 1.033 1.00 0.00 C ATOM 377 C LYS A 28 0.352 5.013 2.007 1.00 0.00 C ATOM 378 O LYS A 28 1.226 5.673 2.569 1.00 0.00 O ATOM 379 CB LYS A 28 -1.619 6.540 1.803 1.00 0.00 C ATOM 380 CG LYS A 28 -2.223 7.657 0.969 1.00 0.00 C ATOM 381 CD LYS A 28 -1.246 8.807 0.788 1.00 0.00 C ATOM 382 CE LYS A 28 -1.748 9.808 -0.241 1.00 0.00 C ATOM 383 NZ LYS A 28 -0.628 10.484 -0.951 1.00 0.00 N ATOM 0 H LYS A 28 -2.340 4.751 0.269 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.052 6.304 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.421 5.906 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.119 6.974 2.669 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.513 7.268 -0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.131 8.022 1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.094 9.310 1.743 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.277 8.417 0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.381 9.297 -0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.369 10.556 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.012 11.158 -1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.038 10.993 -0.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.050 9.773 -1.444 1.00 0.00 H new ATOM 397 N HIS A 29 0.194 3.708 2.200 1.00 0.00 N ATOM 398 CA HIS A 29 1.059 2.959 3.105 1.00 0.00 C ATOM 399 C HIS A 29 2.205 2.302 2.340 1.00 0.00 C ATOM 400 O HIS A 29 3.332 2.235 2.831 1.00 0.00 O ATOM 401 CB HIS A 29 0.254 1.896 3.852 1.00 0.00 C ATOM 402 CG HIS A 29 1.050 0.676 4.200 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.605 0.469 5.445 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.381 -0.406 3.457 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.245 -0.687 5.453 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.124 -1.238 4.258 1.00 0.00 N ATOM 0 H HIS A 29 -0.524 3.147 1.742 1.00 0.00 H new ATOM 0 HA HIS A 29 1.480 3.658 3.827 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.146 2.332 4.767 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.599 1.601 3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.111 -0.582 2.426 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.776 -1.109 6.293 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.518 -2.135 3.976 1.00 0.00 H new ATOM 414 N GLN A 30 1.908 1.819 1.138 1.00 0.00 N ATOM 415 CA GLN A 30 2.913 1.166 0.308 1.00 0.00 C ATOM 416 C GLN A 30 4.080 2.107 0.026 1.00 0.00 C ATOM 417 O GLN A 30 5.209 1.664 -0.188 1.00 0.00 O ATOM 418 CB GLN A 30 2.291 0.697 -1.008 1.00 0.00 C ATOM 419 CG GLN A 30 1.253 -0.400 -0.833 1.00 0.00 C ATOM 420 CD GLN A 30 1.040 -1.209 -2.098 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.967 -0.657 -3.196 1.00 0.00 O ATOM 422 NE2 GLN A 30 0.938 -2.524 -1.950 1.00 0.00 N ATOM 0 H GLN A 30 0.980 1.868 0.717 1.00 0.00 H new ATOM 0 HA GLN A 30 3.291 0.300 0.852 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.827 1.549 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.082 0.336 -1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.566 -1.066 -0.029 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.306 0.046 -0.528 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.004 -2.939 -1.021 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.793 -3.119 -2.766 1.00 0.00 H new ATOM 431 N ARG A 31 3.800 3.406 0.026 1.00 0.00 N ATOM 432 CA ARG A 31 4.826 4.409 -0.231 1.00 0.00 C ATOM 433 C ARG A 31 5.948 4.316 0.799 1.00 0.00 C ATOM 434 O ARG A 31 7.052 4.815 0.576 1.00 0.00 O ATOM 435 CB ARG A 31 4.216 5.811 -0.212 1.00 0.00 C ATOM 436 CG ARG A 31 3.301 6.060 0.976 1.00 0.00 C ATOM 437 CD ARG A 31 3.214 7.541 1.311 1.00 0.00 C ATOM 438 NE ARG A 31 4.365 7.996 2.085 1.00 0.00 N ATOM 439 CZ ARG A 31 5.446 8.546 1.542 1.00 0.00 C ATOM 440 NH1 ARG A 31 5.521 8.709 0.228 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.453 8.934 2.313 1.00 0.00 N ATOM 0 H ARG A 31 2.871 3.789 0.201 1.00 0.00 H new ATOM 0 HA ARG A 31 5.246 4.217 -1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.019 6.548 -0.202 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.653 5.966 -1.132 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.305 5.676 0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.670 5.511 1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.147 8.118 0.389 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.300 7.732 1.874 1.00 0.00 H new ATOM 0 HE ARG A 31 4.338 7.886 3.099 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.748 8.412 -0.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.352 9.131 -0.187 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.398 8.810 3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.282 9.356 1.895 1.00 0.00 H new ATOM 455 N ILE A 32 5.657 3.677 1.927 1.00 0.00 N ATOM 456 CA ILE A 32 6.640 3.519 2.991 1.00 0.00 C ATOM 457 C ILE A 32 7.765 2.582 2.565 1.00 0.00 C ATOM 458 O ILE A 32 8.917 2.756 2.963 1.00 0.00 O ATOM 459 CB ILE A 32 5.994 2.975 4.279 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.813 1.459 4.184 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.658 3.659 4.531 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.272 0.835 5.451 1.00 0.00 C ATOM 0 H ILE A 32 4.748 3.260 2.127 1.00 0.00 H new ATOM 0 HA ILE A 32 7.050 4.509 3.191 1.00 0.00 H new ATOM 0 HB ILE A 32 6.655 3.191 5.119 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.137 1.233 3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.772 1.001 3.944 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.214 3.264 5.445 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.813 4.733 4.638 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.989 3.471 3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.169 -0.241 5.311 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.959 1.030 6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.298 1.266 5.681 1.00 0.00 H new ATOM 474 N HIS A 33 7.423 1.587 1.752 1.00 0.00 N ATOM 475 CA HIS A 33 8.405 0.622 1.270 1.00 0.00 C ATOM 476 C HIS A 33 9.086 1.129 0.002 1.00 0.00 C ATOM 477 O HIS A 33 10.302 1.008 -0.152 1.00 0.00 O ATOM 478 CB HIS A 33 7.737 -0.726 1.000 1.00 0.00 C ATOM 479 CG HIS A 33 6.918 -1.229 2.149 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.471 -1.664 3.334 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.578 -1.363 2.289 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.508 -2.045 4.154 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.349 -1.872 3.543 1.00 0.00 N ATOM 0 H HIS A 33 6.474 1.428 1.414 1.00 0.00 H new ATOM 0 HA HIS A 33 9.163 0.494 2.043 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.099 -0.636 0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.505 -1.462 0.762 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.469 -1.688 3.545 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.829 -1.116 1.551 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.644 -2.432 5.153 1.00 0.00 H new