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 4:sc= -1.89 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.54 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.66 K(o=-11,f=-10) USER MOD Set 1.4: A 30 GLN : amide:sc= -0.491 K(o=-11,f=-9.2) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -5.24! C(o=-11!,f=-9.2!) USER MOD Single : A 14 ASN : amide:sc= -0.322 X(o=-0.32,f=-0.72) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc=-0.00763 (180deg=-0.176) 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= -0.0542 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -1.16 USER MOD Single : A 27 SER OG : rot -84:sc= 1.05 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.493 -8.490 -0.186 1.00 0.00 N ATOM 111 CA PRO A 10 -9.220 -7.265 0.571 1.00 0.00 C ATOM 112 C PRO A 10 -7.965 -6.550 0.083 1.00 0.00 C ATOM 113 O PRO A 10 -7.230 -7.068 -0.760 1.00 0.00 O ATOM 114 CB PRO A 10 -9.026 -7.768 2.003 1.00 0.00 C ATOM 115 CG PRO A 10 -8.583 -9.182 1.852 1.00 0.00 C ATOM 116 CD PRO A 10 -9.275 -9.702 0.622 1.00 0.00 C ATOM 0 HA PRO A 10 -10.022 -6.534 0.467 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.281 -7.175 2.533 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.952 -7.702 2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.500 -9.243 1.746 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.851 -9.771 2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.661 -10.432 0.094 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.215 -10.195 0.868 1.00 0.00 H new ATOM 124 N LEU A 11 -7.724 -5.357 0.616 1.00 0.00 N ATOM 125 CA LEU A 11 -6.556 -4.571 0.235 1.00 0.00 C ATOM 126 C LEU A 11 -5.397 -4.815 1.197 1.00 0.00 C ATOM 127 O LEU A 11 -5.371 -4.277 2.304 1.00 0.00 O ATOM 128 CB LEU A 11 -6.906 -3.082 0.209 1.00 0.00 C ATOM 129 CG LEU A 11 -8.211 -2.712 -0.496 1.00 0.00 C ATOM 130 CD1 LEU A 11 -9.401 -3.318 0.231 1.00 0.00 C ATOM 131 CD2 LEU A 11 -8.356 -1.200 -0.591 1.00 0.00 C ATOM 0 H LEU A 11 -8.322 -4.913 1.313 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.248 -4.884 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.957 -2.723 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.090 -2.546 -0.275 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.183 -3.119 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.321 -3.044 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.303 -4.404 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.433 -2.942 1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.291 -0.955 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.362 -0.771 0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.520 -0.789 -1.157 1.00 0.00 H new ATOM 143 N VAL A 12 -4.438 -5.629 0.766 1.00 0.00 N ATOM 144 CA VAL A 12 -3.275 -5.942 1.587 1.00 0.00 C ATOM 145 C VAL A 12 -1.982 -5.558 0.877 1.00 0.00 C ATOM 146 O VAL A 12 -1.872 -5.677 -0.344 1.00 0.00 O ATOM 147 CB VAL A 12 -3.227 -7.439 1.944 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.736 -8.282 0.784 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.814 -7.849 2.331 1.00 0.00 C ATOM 0 H VAL A 12 -4.444 -6.083 -0.147 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.369 -5.360 2.504 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.879 -7.611 2.800 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.694 -9.337 1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.766 -8.006 0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.113 -8.108 -0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.798 -8.910 2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.139 -7.663 1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.490 -7.269 3.195 1.00 0.00 H new ATOM 159 N CYS A 13 -1.004 -5.097 1.649 1.00 0.00 N ATOM 160 CA CYS A 13 0.284 -4.695 1.095 1.00 0.00 C ATOM 161 C CYS A 13 1.097 -5.914 0.670 1.00 0.00 C ATOM 162 O CYS A 13 1.518 -6.714 1.504 1.00 0.00 O ATOM 163 CB CYS A 13 1.070 -3.875 2.120 1.00 0.00 C ATOM 164 SG CYS A 13 2.572 -3.091 1.450 1.00 0.00 S ATOM 0 H CYS A 13 -1.079 -4.992 2.661 1.00 0.00 H new ATOM 0 HA CYS A 13 0.097 -4.080 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.419 -3.101 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.351 -4.523 2.950 1.00 0.00 H new ATOM 0 HG CYS A 13 2.647 -3.319 0.172 1.00 0.00 H new ATOM 169 N ASN A 14 1.315 -6.047 -0.635 1.00 0.00 N ATOM 170 CA ASN A 14 2.078 -7.168 -1.172 1.00 0.00 C ATOM 171 C ASN A 14 3.549 -7.063 -0.779 1.00 0.00 C ATOM 172 O ASN A 14 4.347 -7.947 -1.086 1.00 0.00 O ATOM 173 CB ASN A 14 1.947 -7.218 -2.695 1.00 0.00 C ATOM 174 CG ASN A 14 0.580 -6.768 -3.173 1.00 0.00 C ATOM 175 OD1 ASN A 14 -0.437 -7.062 -2.545 1.00 0.00 O ATOM 176 ND2 ASN A 14 0.551 -6.051 -4.291 1.00 0.00 N ATOM 0 H ASN A 14 0.974 -5.393 -1.339 1.00 0.00 H new ATOM 0 HA ASN A 14 1.672 -8.087 -0.749 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.712 -6.585 -3.144 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.133 -8.235 -3.040 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.340 -5.720 -4.662 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.420 -5.831 -4.778 1.00 0.00 H new ATOM 183 N GLU A 15 3.898 -5.975 -0.099 1.00 0.00 N ATOM 184 CA GLU A 15 5.272 -5.755 0.334 1.00 0.00 C ATOM 185 C GLU A 15 5.513 -6.366 1.712 1.00 0.00 C ATOM 186 O GLU A 15 6.536 -7.008 1.948 1.00 0.00 O ATOM 187 CB GLU A 15 5.586 -4.258 0.367 1.00 0.00 C ATOM 188 CG GLU A 15 5.204 -3.528 -0.910 1.00 0.00 C ATOM 189 CD GLU A 15 6.331 -3.499 -1.925 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.470 -3.166 -1.537 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.073 -3.809 -3.106 1.00 0.00 O ATOM 0 H GLU A 15 3.249 -5.233 0.163 1.00 0.00 H new ATOM 0 HA GLU A 15 5.934 -6.243 -0.382 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.060 -3.803 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.652 -4.123 0.548 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.333 -4.011 -1.353 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.913 -2.506 -0.667 1.00 0.00 H new ATOM 198 N CYS A 16 4.563 -6.161 2.618 1.00 0.00 N ATOM 199 CA CYS A 16 4.670 -6.689 3.972 1.00 0.00 C ATOM 200 C CYS A 16 3.572 -7.714 4.245 1.00 0.00 C ATOM 201 O CYS A 16 3.799 -8.719 4.917 1.00 0.00 O ATOM 202 CB CYS A 16 4.587 -5.553 4.994 1.00 0.00 C ATOM 203 SG CYS A 16 3.058 -4.569 4.889 1.00 0.00 S ATOM 0 H CYS A 16 3.709 -5.632 2.438 1.00 0.00 H new ATOM 0 HA CYS A 16 5.637 -7.184 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.668 -5.974 5.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.442 -4.891 4.856 1.00 0.00 H new ATOM 0 HG CYS A 16 3.080 -3.635 5.793 1.00 0.00 H new ATOM 208 N GLY A 17 2.380 -7.450 3.717 1.00 0.00 N ATOM 209 CA GLY A 17 1.265 -8.358 3.914 1.00 0.00 C ATOM 210 C GLY A 17 0.284 -7.854 4.954 1.00 0.00 C ATOM 211 O GLY A 17 -0.217 -8.626 5.772 1.00 0.00 O ATOM 0 H GLY A 17 2.167 -6.624 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.745 -8.500 2.967 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.644 -9.333 4.219 1.00 0.00 H new ATOM 215 N LYS A 18 0.009 -6.554 4.925 1.00 0.00 N ATOM 216 CA LYS A 18 -0.918 -5.947 5.873 1.00 0.00 C ATOM 217 C LYS A 18 -2.203 -5.514 5.175 1.00 0.00 C ATOM 218 O LYS A 18 -2.170 -4.766 4.197 1.00 0.00 O ATOM 219 CB LYS A 18 -0.265 -4.742 6.555 1.00 0.00 C ATOM 220 CG LYS A 18 -1.234 -3.910 7.378 1.00 0.00 C ATOM 221 CD LYS A 18 -0.533 -2.744 8.054 1.00 0.00 C ATOM 222 CE LYS A 18 -1.489 -1.952 8.932 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.984 -2.758 10.082 1.00 0.00 N ATOM 0 H LYS A 18 0.415 -5.901 4.255 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.168 -6.693 6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.539 -5.093 7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.191 -4.108 5.795 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.029 -3.534 6.735 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.705 -4.539 8.133 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.294 -3.116 8.659 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.104 -2.088 7.297 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.985 -1.060 9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.336 -1.614 8.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.434 -2.130 10.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.678 -3.455 9.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.186 -3.253 10.528 1.00 0.00 H new ATOM 237 N THR A 19 -3.336 -5.988 5.684 1.00 0.00 N ATOM 238 CA THR A 19 -4.632 -5.650 5.110 1.00 0.00 C ATOM 239 C THR A 19 -5.059 -4.241 5.506 1.00 0.00 C ATOM 240 O THR A 19 -4.555 -3.680 6.479 1.00 0.00 O ATOM 241 CB THR A 19 -5.720 -6.647 5.552 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.939 -6.539 6.963 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.321 -8.073 5.204 1.00 0.00 C ATOM 0 H THR A 19 -3.382 -6.607 6.493 1.00 0.00 H new ATOM 0 HA THR A 19 -4.520 -5.702 4.027 1.00 0.00 H new ATOM 0 HB THR A 19 -6.641 -6.404 5.022 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.633 -7.175 7.236 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.105 -8.759 5.526 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.183 -8.159 4.126 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.389 -8.324 5.710 1.00 0.00 H new ATOM 251 N PHE A 20 -5.991 -3.674 4.747 1.00 0.00 N ATOM 252 CA PHE A 20 -6.485 -2.330 5.020 1.00 0.00 C ATOM 253 C PHE A 20 -7.984 -2.237 4.752 1.00 0.00 C ATOM 254 O PHE A 20 -8.574 -3.132 4.147 1.00 0.00 O ATOM 255 CB PHE A 20 -5.738 -1.306 4.164 1.00 0.00 C ATOM 256 CG PHE A 20 -4.292 -1.150 4.540 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.340 -2.041 4.069 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.884 -0.114 5.365 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.009 -1.901 4.413 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.555 0.031 5.712 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.616 -0.864 5.237 1.00 0.00 C ATOM 0 H PHE A 20 -6.419 -4.125 3.938 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.308 -2.111 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.803 -1.603 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.234 -0.340 4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.642 -2.854 3.426 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.614 0.588 5.741 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.277 -2.601 4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.250 0.844 6.354 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.577 -0.753 5.509 1.00 0.00 H new ATOM 271 N ARG A 21 -8.594 -1.147 5.206 1.00 0.00 N ATOM 272 CA ARG A 21 -10.024 -0.937 5.018 1.00 0.00 C ATOM 273 C ARG A 21 -10.293 -0.136 3.747 1.00 0.00 C ATOM 274 O ARG A 21 -11.175 -0.480 2.960 1.00 0.00 O ATOM 275 CB ARG A 21 -10.619 -0.212 6.226 1.00 0.00 C ATOM 276 CG ARG A 21 -10.637 -1.052 7.493 1.00 0.00 C ATOM 277 CD ARG A 21 -11.472 -0.399 8.583 1.00 0.00 C ATOM 278 NE ARG A 21 -12.888 -0.734 8.462 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.756 -0.013 7.760 1.00 0.00 C ATOM 280 NH1 ARG A 21 -13.354 1.076 7.120 1.00 0.00 N ATOM 281 NH2 ARG A 21 -15.029 -0.382 7.698 1.00 0.00 N ATOM 0 H ARG A 21 -8.120 -0.396 5.707 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.499 -1.913 4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.047 0.697 6.411 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.638 0.095 5.989 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.038 -2.041 7.270 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -9.617 -1.195 7.851 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.106 -0.717 9.559 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.350 0.683 8.534 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.229 -1.567 8.942 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.376 1.363 7.166 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.023 1.627 6.582 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.342 -1.219 8.189 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.695 0.172 7.159 1.00 0.00 H new ATOM 295 N GLN A 22 -9.528 0.934 3.556 1.00 0.00 N ATOM 296 CA GLN A 22 -9.685 1.785 2.382 1.00 0.00 C ATOM 297 C GLN A 22 -8.494 1.638 1.440 1.00 0.00 C ATOM 298 O GLN A 22 -7.424 1.182 1.843 1.00 0.00 O ATOM 299 CB GLN A 22 -9.841 3.247 2.803 1.00 0.00 C ATOM 300 CG GLN A 22 -11.012 3.488 3.741 1.00 0.00 C ATOM 301 CD GLN A 22 -11.359 4.958 3.876 1.00 0.00 C ATOM 302 OE1 GLN A 22 -11.834 5.584 2.928 1.00 0.00 O ATOM 303 NE2 GLN A 22 -11.124 5.516 5.057 1.00 0.00 N ATOM 0 H GLN A 22 -8.794 1.232 4.198 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.584 1.469 1.853 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.923 3.576 3.289 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.968 3.862 1.912 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.883 2.945 3.375 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.774 3.083 4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.729 4.959 5.815 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.338 6.502 5.207 1.00 0.00 H new ATOM 312 N SER A 23 -8.687 2.028 0.184 1.00 0.00 N ATOM 313 CA SER A 23 -7.630 1.936 -0.816 1.00 0.00 C ATOM 314 C SER A 23 -6.498 2.909 -0.500 1.00 0.00 C ATOM 315 O SER A 23 -5.326 2.533 -0.496 1.00 0.00 O ATOM 316 CB SER A 23 -8.191 2.225 -2.210 1.00 0.00 C ATOM 317 OG SER A 23 -8.802 3.502 -2.259 1.00 0.00 O ATOM 0 H SER A 23 -9.566 2.411 -0.165 1.00 0.00 H new ATOM 0 HA SER A 23 -7.231 0.922 -0.795 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.389 2.174 -2.946 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.919 1.459 -2.478 1.00 0.00 H new ATOM 0 HG SER A 23 -9.151 3.663 -3.160 1.00 0.00 H new ATOM 323 N SER A 24 -6.858 4.161 -0.236 1.00 0.00 N ATOM 324 CA SER A 24 -5.873 5.189 0.077 1.00 0.00 C ATOM 325 C SER A 24 -4.967 4.744 1.221 1.00 0.00 C ATOM 326 O SER A 24 -3.763 5.003 1.211 1.00 0.00 O ATOM 327 CB SER A 24 -6.572 6.499 0.446 1.00 0.00 C ATOM 328 OG SER A 24 -5.636 7.554 0.588 1.00 0.00 O ATOM 0 H SER A 24 -7.824 4.488 -0.233 1.00 0.00 H new ATOM 0 HA SER A 24 -5.258 5.349 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.300 6.756 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.124 6.371 1.377 1.00 0.00 H new ATOM 0 HG SER A 24 -6.108 8.380 0.822 1.00 0.00 H new ATOM 334 N CYS A 25 -5.555 4.073 2.206 1.00 0.00 N ATOM 335 CA CYS A 25 -4.802 3.591 3.358 1.00 0.00 C ATOM 336 C CYS A 25 -3.658 2.683 2.920 1.00 0.00 C ATOM 337 O CYS A 25 -2.489 2.967 3.185 1.00 0.00 O ATOM 338 CB CYS A 25 -5.725 2.840 4.319 1.00 0.00 C ATOM 339 SG CYS A 25 -7.012 3.870 5.062 1.00 0.00 S ATOM 0 H CYS A 25 -6.550 3.851 2.230 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.380 4.455 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.198 2.017 3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.123 2.399 5.114 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.742 3.146 5.857 1.00 0.00 H new ATOM 345 N LEU A 26 -4.001 1.589 2.249 1.00 0.00 N ATOM 346 CA LEU A 26 -3.003 0.638 1.774 1.00 0.00 C ATOM 347 C LEU A 26 -1.972 1.327 0.886 1.00 0.00 C ATOM 348 O LEU A 26 -0.784 1.360 1.207 1.00 0.00 O ATOM 349 CB LEU A 26 -3.678 -0.498 1.003 1.00 0.00 C ATOM 350 CG LEU A 26 -2.748 -1.416 0.208 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.741 -2.084 1.131 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.552 -2.461 -0.552 1.00 0.00 C ATOM 0 H LEU A 26 -4.963 1.339 2.022 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.489 0.225 2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.239 -1.108 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.402 -0.063 0.314 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.202 -0.810 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.088 -2.733 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.143 -1.321 1.630 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.269 -2.677 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.874 -3.105 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.125 -3.063 0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.234 -1.964 -1.243 1.00 0.00 H new ATOM 364 N SER A 27 -2.435 1.879 -0.231 1.00 0.00 N ATOM 365 CA SER A 27 -1.553 2.566 -1.167 1.00 0.00 C ATOM 366 C SER A 27 -0.686 3.592 -0.442 1.00 0.00 C ATOM 367 O SER A 27 0.542 3.547 -0.516 1.00 0.00 O ATOM 368 CB SER A 27 -2.372 3.256 -2.260 1.00 0.00 C ATOM 369 OG SER A 27 -3.426 4.021 -1.701 1.00 0.00 O ATOM 0 H SER A 27 -3.416 1.864 -0.510 1.00 0.00 H new ATOM 0 HA SER A 27 -0.901 1.823 -1.626 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.723 3.902 -2.852 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.782 2.508 -2.939 1.00 0.00 H new ATOM 0 HG SER A 27 -4.196 3.440 -1.528 1.00 0.00 H new ATOM 375 N LYS A 28 -1.334 4.516 0.259 1.00 0.00 N ATOM 376 CA LYS A 28 -0.625 5.552 0.999 1.00 0.00 C ATOM 377 C LYS A 28 0.387 4.939 1.961 1.00 0.00 C ATOM 378 O LYS A 28 1.268 5.629 2.475 1.00 0.00 O ATOM 379 CB LYS A 28 -1.617 6.424 1.773 1.00 0.00 C ATOM 380 CG LYS A 28 -0.976 7.630 2.438 1.00 0.00 C ATOM 381 CD LYS A 28 -2.022 8.577 3.002 1.00 0.00 C ATOM 382 CE LYS A 28 -2.558 9.516 1.931 1.00 0.00 C ATOM 383 NZ LYS A 28 -3.800 10.208 2.372 1.00 0.00 N ATOM 0 H LYS A 28 -2.350 4.568 0.330 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.088 6.172 0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.396 6.766 1.091 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.105 5.816 2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.316 7.297 3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.357 8.160 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.844 8.001 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.587 9.160 3.814 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.798 10.257 1.684 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.760 8.951 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.134 10.838 1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.534 9.502 2.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.601 10.767 3.226 1.00 0.00 H new ATOM 397 N HIS A 29 0.255 3.638 2.201 1.00 0.00 N ATOM 398 CA HIS A 29 1.160 2.931 3.100 1.00 0.00 C ATOM 399 C HIS A 29 2.274 2.241 2.319 1.00 0.00 C ATOM 400 O HIS A 29 3.415 2.176 2.775 1.00 0.00 O ATOM 401 CB HIS A 29 0.389 1.901 3.928 1.00 0.00 C ATOM 402 CG HIS A 29 1.202 0.699 4.297 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.737 0.509 5.553 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.569 -0.380 3.566 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.400 -0.634 5.579 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.313 -1.193 4.385 1.00 0.00 N ATOM 0 H HIS A 29 -0.470 3.052 1.786 1.00 0.00 H new ATOM 0 HA HIS A 29 1.610 3.663 3.771 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.026 2.377 4.839 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.487 1.578 3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.322 -0.566 2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.924 -1.042 6.431 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.731 -2.084 4.115 1.00 0.00 H new ATOM 414 N GLN A 30 1.934 1.728 1.141 1.00 0.00 N ATOM 415 CA GLN A 30 2.906 1.043 0.297 1.00 0.00 C ATOM 416 C GLN A 30 4.104 1.941 0.007 1.00 0.00 C ATOM 417 O GLN A 30 5.235 1.467 -0.102 1.00 0.00 O ATOM 418 CB GLN A 30 2.253 0.602 -1.014 1.00 0.00 C ATOM 419 CG GLN A 30 1.098 -0.366 -0.824 1.00 0.00 C ATOM 420 CD GLN A 30 0.825 -1.200 -2.060 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.599 -0.665 -3.146 1.00 0.00 O ATOM 422 NE2 GLN A 30 0.845 -2.518 -1.902 1.00 0.00 N ATOM 0 H GLN A 30 0.993 1.774 0.750 1.00 0.00 H new ATOM 0 HA GLN A 30 3.258 0.162 0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.894 1.483 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.008 0.134 -1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.317 -1.027 0.014 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.200 0.193 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.037 -2.919 -0.984 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.669 -3.130 -2.699 1.00 0.00 H new ATOM 431 N ARG A 31 3.847 3.239 -0.119 1.00 0.00 N ATOM 432 CA ARG A 31 4.905 4.203 -0.399 1.00 0.00 C ATOM 433 C ARG A 31 6.074 4.021 0.564 1.00 0.00 C ATOM 434 O ARG A 31 7.201 4.422 0.270 1.00 0.00 O ATOM 435 CB ARG A 31 4.363 5.630 -0.297 1.00 0.00 C ATOM 436 CG ARG A 31 3.541 5.881 0.957 1.00 0.00 C ATOM 437 CD ARG A 31 3.583 7.345 1.366 1.00 0.00 C ATOM 438 NE ARG A 31 3.453 7.513 2.811 1.00 0.00 N ATOM 439 CZ ARG A 31 3.000 8.623 3.384 1.00 0.00 C ATOM 440 NH1 ARG A 31 2.635 9.657 2.638 1.00 0.00 N ATOM 441 NH2 ARG A 31 2.911 8.700 4.706 1.00 0.00 N ATOM 0 H ARG A 31 2.916 3.647 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 31 5.262 4.029 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.199 6.330 -0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.748 5.840 -1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.508 5.580 0.783 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.920 5.263 1.771 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.521 7.788 1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.780 7.885 0.864 1.00 0.00 H new ATOM 0 HE ARG A 31 3.725 6.736 3.413 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.702 9.601 1.622 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.288 10.508 3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.190 7.907 5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.563 9.552 5.145 1.00 0.00 H new ATOM 455 N ILE A 32 5.799 3.416 1.714 1.00 0.00 N ATOM 456 CA ILE A 32 6.828 3.181 2.719 1.00 0.00 C ATOM 457 C ILE A 32 7.871 2.189 2.217 1.00 0.00 C ATOM 458 O ILE A 32 9.055 2.301 2.535 1.00 0.00 O ATOM 459 CB ILE A 32 6.222 2.652 4.032 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.910 1.159 3.910 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.967 3.434 4.390 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.413 0.538 5.197 1.00 0.00 C ATOM 0 H ILE A 32 4.872 3.079 1.973 1.00 0.00 H new ATOM 0 HA ILE A 32 7.307 4.141 2.911 1.00 0.00 H new ATOM 0 HB ILE A 32 6.950 2.788 4.831 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.159 1.015 3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.808 0.634 3.586 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.551 3.048 5.320 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.218 4.487 4.514 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.232 3.328 3.592 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.212 -0.521 5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.172 0.650 5.972 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.497 1.037 5.512 1.00 0.00 H new ATOM 474 N HIS A 33 7.423 1.217 1.428 1.00 0.00 N ATOM 475 CA HIS A 33 8.318 0.204 0.879 1.00 0.00 C ATOM 476 C HIS A 33 8.921 0.672 -0.442 1.00 0.00 C ATOM 477 O HIS A 33 10.124 0.538 -0.669 1.00 0.00 O ATOM 478 CB HIS A 33 7.568 -1.112 0.673 1.00 0.00 C ATOM 479 CG HIS A 33 6.837 -1.582 1.893 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.478 -2.003 3.039 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.511 -1.695 2.142 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.578 -2.356 3.939 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.377 -2.178 3.420 1.00 0.00 N ATOM 0 H HIS A 33 6.446 1.110 1.155 1.00 0.00 H new ATOM 0 HA HIS A 33 9.127 0.044 1.592 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.856 -0.991 -0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.277 -1.881 0.366 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.489 -2.037 3.171 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.708 -1.451 1.462 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.789 -2.727 4.931 1.00 0.00 H new