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 130:sc= -1.02 USER MOD Set 1.2: A 16 CYS SG : rot -64:sc= -1.72 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.6 K(o=-9,f=-8.3) USER MOD Set 1.4: A 30 GLN : amide:sc= -0.836 K(o=-9,f=-7.6) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.84! C(o=-9!,f=-7.6!) USER MOD Single : A 14 ASN : amide:sc= -0.0143 X(o=-0.014,f=-0.014) 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= -0.221 X(o=-0.22,f=-0.22) 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 -170:sc= -0.0769 USER MOD Single : A 27 SER OG : rot -72:sc= 0.171 USER MOD Single : A 28 LYS NZ :NH3+ -166:sc=-0.00138 (180deg=-0.0858) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.593 -8.011 -0.689 1.00 0.00 N ATOM 111 CA PRO A 10 -9.095 -6.969 0.213 1.00 0.00 C ATOM 112 C PRO A 10 -7.807 -6.330 -0.293 1.00 0.00 C ATOM 113 O PRO A 10 -7.168 -6.842 -1.214 1.00 0.00 O ATOM 114 CB PRO A 10 -8.840 -7.724 1.520 1.00 0.00 C ATOM 115 CG PRO A 10 -8.601 -9.134 1.103 1.00 0.00 C ATOM 116 CD PRO A 10 -9.463 -9.359 -0.109 1.00 0.00 C ATOM 0 HA PRO A 10 -9.801 -6.144 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.979 -7.317 2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.694 -7.650 2.193 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.549 -9.299 0.870 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.863 -9.827 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.999 -10.055 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.433 -9.776 0.160 1.00 0.00 H new ATOM 124 N LEU A 11 -7.430 -5.210 0.313 1.00 0.00 N ATOM 125 CA LEU A 11 -6.216 -4.500 -0.077 1.00 0.00 C ATOM 126 C LEU A 11 -5.107 -4.715 0.948 1.00 0.00 C ATOM 127 O LEU A 11 -5.133 -4.140 2.036 1.00 0.00 O ATOM 128 CB LEU A 11 -6.502 -3.006 -0.230 1.00 0.00 C ATOM 129 CG LEU A 11 -7.769 -2.641 -1.004 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.914 -1.130 -1.109 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.750 -3.274 -2.388 1.00 0.00 C ATOM 0 H LEU A 11 -7.947 -4.773 1.076 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.883 -4.899 -1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.568 -2.565 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.650 -2.542 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.629 -3.031 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.821 -0.889 -1.663 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.974 -0.700 -0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.050 -0.717 -1.630 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.659 -3.003 -2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.882 -2.914 -2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.695 -4.358 -2.291 1.00 0.00 H new ATOM 143 N VAL A 12 -4.132 -5.546 0.592 1.00 0.00 N ATOM 144 CA VAL A 12 -3.011 -5.834 1.480 1.00 0.00 C ATOM 145 C VAL A 12 -1.684 -5.475 0.822 1.00 0.00 C ATOM 146 O VAL A 12 -1.526 -5.599 -0.393 1.00 0.00 O ATOM 147 CB VAL A 12 -2.985 -7.319 1.886 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.425 -8.199 0.726 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.598 -7.715 2.369 1.00 0.00 C ATOM 0 H VAL A 12 -4.096 -6.031 -0.304 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.148 -5.223 2.372 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.687 -7.465 2.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.400 -9.245 1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.440 -7.932 0.431 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.751 -8.052 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.598 -8.768 2.652 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.875 -7.554 1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.326 -7.107 3.232 1.00 0.00 H new ATOM 159 N CYS A 13 -0.730 -5.029 1.633 1.00 0.00 N ATOM 160 CA CYS A 13 0.586 -4.651 1.132 1.00 0.00 C ATOM 161 C CYS A 13 1.389 -5.884 0.728 1.00 0.00 C ATOM 162 O CYS A 13 1.675 -6.749 1.555 1.00 0.00 O ATOM 163 CB CYS A 13 1.350 -3.856 2.192 1.00 0.00 C ATOM 164 SG CYS A 13 2.942 -3.184 1.615 1.00 0.00 S ATOM 0 H CYS A 13 -0.844 -4.921 2.641 1.00 0.00 H new ATOM 0 HA CYS A 13 0.445 -4.026 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.723 -3.033 2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.530 -4.499 3.053 1.00 0.00 H new ATOM 0 HG CYS A 13 3.011 -1.919 1.908 1.00 0.00 H new ATOM 169 N ASN A 14 1.748 -5.957 -0.549 1.00 0.00 N ATOM 170 CA ASN A 14 2.518 -7.084 -1.063 1.00 0.00 C ATOM 171 C ASN A 14 3.967 -7.014 -0.590 1.00 0.00 C ATOM 172 O ASN A 14 4.730 -7.966 -0.753 1.00 0.00 O ATOM 173 CB ASN A 14 2.470 -7.107 -2.592 1.00 0.00 C ATOM 174 CG ASN A 14 2.949 -8.426 -3.167 1.00 0.00 C ATOM 175 OD1 ASN A 14 4.102 -8.554 -3.577 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.063 -9.415 -3.198 1.00 0.00 N ATOM 0 H ASN A 14 1.518 -5.250 -1.247 1.00 0.00 H new ATOM 0 HA ASN A 14 2.072 -8.001 -0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.449 -6.919 -2.923 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.086 -6.298 -2.984 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.328 -10.326 -3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.117 -9.264 -2.847 1.00 0.00 H new ATOM 183 N GLU A 15 4.338 -5.881 -0.004 1.00 0.00 N ATOM 184 CA GLU A 15 5.696 -5.687 0.492 1.00 0.00 C ATOM 185 C GLU A 15 5.863 -6.308 1.876 1.00 0.00 C ATOM 186 O GLU A 15 6.865 -6.967 2.157 1.00 0.00 O ATOM 187 CB GLU A 15 6.035 -4.196 0.546 1.00 0.00 C ATOM 188 CG GLU A 15 5.736 -3.457 -0.747 1.00 0.00 C ATOM 189 CD GLU A 15 6.914 -3.451 -1.702 1.00 0.00 C ATOM 190 OE1 GLU A 15 8.055 -3.655 -1.239 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.693 -3.241 -2.914 1.00 0.00 O ATOM 0 H GLU A 15 3.718 -5.084 0.139 1.00 0.00 H new ATOM 0 HA GLU A 15 6.381 -6.183 -0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.473 -3.733 1.357 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.092 -4.081 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.879 -3.920 -1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.454 -2.429 -0.517 1.00 0.00 H new ATOM 198 N CYS A 16 4.875 -6.092 2.738 1.00 0.00 N ATOM 199 CA CYS A 16 4.911 -6.629 4.093 1.00 0.00 C ATOM 200 C CYS A 16 3.792 -7.644 4.307 1.00 0.00 C ATOM 201 O CYS A 16 3.977 -8.656 4.981 1.00 0.00 O ATOM 202 CB CYS A 16 4.789 -5.497 5.116 1.00 0.00 C ATOM 203 SG CYS A 16 3.219 -4.578 5.024 1.00 0.00 S ATOM 0 H CYS A 16 4.039 -5.549 2.522 1.00 0.00 H new ATOM 0 HA CYS A 16 5.867 -7.134 4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.896 -5.914 6.118 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.615 -4.800 4.971 1.00 0.00 H new ATOM 0 HG CYS A 16 3.142 -3.964 3.881 1.00 0.00 H new ATOM 208 N GLY A 17 2.628 -7.365 3.726 1.00 0.00 N ATOM 209 CA GLY A 17 1.496 -8.262 3.864 1.00 0.00 C ATOM 210 C GLY A 17 0.489 -7.772 4.884 1.00 0.00 C ATOM 211 O GLY A 17 -0.036 -8.556 5.676 1.00 0.00 O ATOM 0 H GLY A 17 2.450 -6.534 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.005 -8.373 2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.853 -9.250 4.156 1.00 0.00 H new ATOM 215 N LYS A 18 0.218 -6.472 4.869 1.00 0.00 N ATOM 216 CA LYS A 18 -0.733 -5.876 5.801 1.00 0.00 C ATOM 217 C LYS A 18 -2.021 -5.482 5.085 1.00 0.00 C ATOM 218 O LYS A 18 -2.007 -4.664 4.164 1.00 0.00 O ATOM 219 CB LYS A 18 -0.116 -4.650 6.477 1.00 0.00 C ATOM 220 CG LYS A 18 -0.743 -4.316 7.819 1.00 0.00 C ATOM 221 CD LYS A 18 -0.189 -3.020 8.386 1.00 0.00 C ATOM 222 CE LYS A 18 -1.082 -2.466 9.486 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.469 -1.286 10.157 1.00 0.00 N ATOM 0 H LYS A 18 0.644 -5.809 4.221 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.974 -6.619 6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.951 -4.821 6.617 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.217 -3.791 5.814 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.824 -4.232 7.706 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.558 -5.130 8.521 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.812 -3.193 8.781 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.094 -2.284 7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.046 -2.183 9.063 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.274 -3.244 10.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.108 -0.938 10.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.439 -1.562 10.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.309 -0.533 9.458 1.00 0.00 H new ATOM 237 N THR A 19 -3.134 -6.067 5.515 1.00 0.00 N ATOM 238 CA THR A 19 -4.431 -5.777 4.915 1.00 0.00 C ATOM 239 C THR A 19 -4.910 -4.380 5.293 1.00 0.00 C ATOM 240 O THR A 19 -4.503 -3.828 6.316 1.00 0.00 O ATOM 241 CB THR A 19 -5.492 -6.806 5.347 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.613 -6.816 6.774 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.128 -8.198 4.854 1.00 0.00 C ATOM 0 H THR A 19 -3.164 -6.745 6.277 1.00 0.00 H new ATOM 0 HA THR A 19 -4.300 -5.834 3.834 1.00 0.00 H new ATOM 0 HB THR A 19 -6.446 -6.519 4.904 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.291 -7.472 7.040 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.892 -8.908 5.171 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.066 -8.194 3.766 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.165 -8.491 5.271 1.00 0.00 H new ATOM 251 N PHE A 20 -5.778 -3.813 4.462 1.00 0.00 N ATOM 252 CA PHE A 20 -6.314 -2.479 4.709 1.00 0.00 C ATOM 253 C PHE A 20 -7.784 -2.401 4.311 1.00 0.00 C ATOM 254 O PHE A 20 -8.273 -3.223 3.535 1.00 0.00 O ATOM 255 CB PHE A 20 -5.508 -1.432 3.936 1.00 0.00 C ATOM 256 CG PHE A 20 -4.106 -1.259 4.446 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.097 -2.117 4.041 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.797 -0.238 5.330 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.805 -1.960 4.508 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.508 -0.075 5.800 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.511 -0.939 5.389 1.00 0.00 C ATOM 0 H PHE A 20 -6.125 -4.256 3.612 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.234 -2.274 5.777 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.471 -1.717 2.885 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.026 -0.474 3.989 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.322 -2.918 3.352 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.573 0.439 5.656 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.027 -2.635 4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.280 0.726 6.487 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.503 -0.816 5.757 1.00 0.00 H new ATOM 271 N ARG A 21 -8.485 -1.407 4.848 1.00 0.00 N ATOM 272 CA ARG A 21 -9.900 -1.222 4.551 1.00 0.00 C ATOM 273 C ARG A 21 -10.090 -0.237 3.401 1.00 0.00 C ATOM 274 O ARG A 21 -10.869 -0.485 2.481 1.00 0.00 O ATOM 275 CB ARG A 21 -10.643 -0.724 5.792 1.00 0.00 C ATOM 276 CG ARG A 21 -10.114 0.596 6.329 1.00 0.00 C ATOM 277 CD ARG A 21 -10.271 0.686 7.839 1.00 0.00 C ATOM 278 NE ARG A 21 -9.080 0.214 8.542 1.00 0.00 N ATOM 279 CZ ARG A 21 -8.023 0.979 8.791 1.00 0.00 C ATOM 280 NH1 ARG A 21 -8.009 2.245 8.397 1.00 0.00 N ATOM 281 NH2 ARG A 21 -6.978 0.478 9.436 1.00 0.00 N ATOM 0 H ARG A 21 -8.096 -0.718 5.491 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.312 -2.186 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.700 -0.611 5.551 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.573 -1.479 6.575 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.062 0.702 6.064 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.646 1.422 5.857 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.473 1.719 8.122 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.133 0.096 8.150 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.059 -0.755 8.859 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.811 2.634 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.196 2.830 8.590 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.986 -0.495 9.741 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.167 1.066 9.627 1.00 0.00 H new ATOM 295 N GLN A 22 -9.373 0.881 3.463 1.00 0.00 N ATOM 296 CA GLN A 22 -9.465 1.904 2.428 1.00 0.00 C ATOM 297 C GLN A 22 -8.295 1.799 1.454 1.00 0.00 C ATOM 298 O GLN A 22 -7.208 1.353 1.821 1.00 0.00 O ATOM 299 CB GLN A 22 -9.495 3.297 3.059 1.00 0.00 C ATOM 300 CG GLN A 22 -10.865 3.699 3.580 1.00 0.00 C ATOM 301 CD GLN A 22 -11.911 3.761 2.485 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.875 2.994 2.487 1.00 0.00 O ATOM 303 NE2 GLN A 22 -11.727 4.676 1.540 1.00 0.00 N ATOM 0 H GLN A 22 -8.723 1.101 4.218 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.391 1.744 1.875 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.779 3.330 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.167 4.029 2.320 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.183 2.987 4.341 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.794 4.673 4.065 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.914 5.291 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.398 4.764 0.777 1.00 0.00 H new ATOM 312 N SER A 23 -8.527 2.212 0.212 1.00 0.00 N ATOM 313 CA SER A 23 -7.494 2.161 -0.815 1.00 0.00 C ATOM 314 C SER A 23 -6.342 3.102 -0.475 1.00 0.00 C ATOM 315 O SER A 23 -5.191 2.680 -0.370 1.00 0.00 O ATOM 316 CB SER A 23 -8.082 2.529 -2.179 1.00 0.00 C ATOM 317 OG SER A 23 -8.883 1.477 -2.689 1.00 0.00 O ATOM 0 H SER A 23 -9.421 2.585 -0.107 1.00 0.00 H new ATOM 0 HA SER A 23 -7.108 1.142 -0.856 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.681 3.435 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.276 2.749 -2.879 1.00 0.00 H new ATOM 0 HG SER A 23 -9.249 1.737 -3.560 1.00 0.00 H new ATOM 323 N SER A 24 -6.662 4.381 -0.305 1.00 0.00 N ATOM 324 CA SER A 24 -5.654 5.384 0.019 1.00 0.00 C ATOM 325 C SER A 24 -4.816 4.945 1.215 1.00 0.00 C ATOM 326 O SER A 24 -3.632 5.271 1.311 1.00 0.00 O ATOM 327 CB SER A 24 -6.320 6.730 0.314 1.00 0.00 C ATOM 328 OG SER A 24 -5.354 7.754 0.468 1.00 0.00 O ATOM 0 H SER A 24 -7.611 4.747 -0.386 1.00 0.00 H new ATOM 0 HA SER A 24 -4.996 5.494 -0.843 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.001 6.988 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.919 6.652 1.221 1.00 0.00 H new ATOM 0 HG SER A 24 -5.805 8.604 0.654 1.00 0.00 H new ATOM 334 N CYS A 25 -5.438 4.205 2.126 1.00 0.00 N ATOM 335 CA CYS A 25 -4.751 3.721 3.318 1.00 0.00 C ATOM 336 C CYS A 25 -3.576 2.824 2.942 1.00 0.00 C ATOM 337 O CYS A 25 -2.428 3.111 3.283 1.00 0.00 O ATOM 338 CB CYS A 25 -5.723 2.957 4.218 1.00 0.00 C ATOM 339 SG CYS A 25 -5.311 3.027 5.977 1.00 0.00 S ATOM 0 H CYS A 25 -6.417 3.927 2.062 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.367 4.584 3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.726 3.359 4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.749 1.914 3.903 1.00 0.00 H new ATOM 0 HG CYS A 25 -6.058 2.188 6.631 1.00 0.00 H new ATOM 345 N LEU A 26 -3.870 1.737 2.237 1.00 0.00 N ATOM 346 CA LEU A 26 -2.838 0.796 1.815 1.00 0.00 C ATOM 347 C LEU A 26 -1.784 1.491 0.960 1.00 0.00 C ATOM 348 O LEU A 26 -0.593 1.446 1.266 1.00 0.00 O ATOM 349 CB LEU A 26 -3.464 -0.361 1.034 1.00 0.00 C ATOM 350 CG LEU A 26 -2.488 -1.276 0.294 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.548 -1.959 1.275 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.244 -2.308 -0.529 1.00 0.00 C ATOM 0 H LEU A 26 -4.815 1.485 1.946 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.352 0.403 2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.046 -0.968 1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.164 0.053 0.308 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.892 -0.666 -0.384 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.861 -2.606 0.730 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.981 -1.205 1.821 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.128 -2.556 1.979 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.533 -2.950 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.866 -2.914 0.130 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.875 -1.800 -1.259 1.00 0.00 H new ATOM 364 N SER A 27 -2.231 2.137 -0.113 1.00 0.00 N ATOM 365 CA SER A 27 -1.327 2.841 -1.014 1.00 0.00 C ATOM 366 C SER A 27 -0.483 3.858 -0.251 1.00 0.00 C ATOM 367 O SER A 27 0.734 3.929 -0.425 1.00 0.00 O ATOM 368 CB SER A 27 -2.118 3.544 -2.118 1.00 0.00 C ATOM 369 OG SER A 27 -3.399 3.935 -1.658 1.00 0.00 O ATOM 0 H SER A 27 -3.214 2.187 -0.379 1.00 0.00 H new ATOM 0 HA SER A 27 -0.660 2.107 -1.466 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.569 4.420 -2.461 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.223 2.878 -2.974 1.00 0.00 H new ATOM 0 HG SER A 27 -3.963 3.141 -1.547 1.00 0.00 H new ATOM 375 N LYS A 28 -1.139 4.644 0.596 1.00 0.00 N ATOM 376 CA LYS A 28 -0.451 5.658 1.388 1.00 0.00 C ATOM 377 C LYS A 28 0.543 5.015 2.349 1.00 0.00 C ATOM 378 O LYS A 28 1.400 5.693 2.918 1.00 0.00 O ATOM 379 CB LYS A 28 -1.464 6.496 2.171 1.00 0.00 C ATOM 380 CG LYS A 28 -0.824 7.514 3.099 1.00 0.00 C ATOM 381 CD LYS A 28 -0.573 6.929 4.479 1.00 0.00 C ATOM 382 CE LYS A 28 -1.817 7.003 5.350 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.085 8.391 5.818 1.00 0.00 N ATOM 0 H LYS A 28 -2.146 4.599 0.752 1.00 0.00 H new ATOM 0 HA LYS A 28 0.098 6.307 0.705 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.114 7.016 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.098 5.830 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.118 7.856 2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.471 8.387 3.185 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.256 5.891 4.383 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.243 7.468 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.676 6.637 4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.697 6.346 6.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.785 8.369 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.202 8.817 6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.456 8.958 5.029 1.00 0.00 H new ATOM 397 N HIS A 29 0.425 3.703 2.526 1.00 0.00 N ATOM 398 CA HIS A 29 1.316 2.968 3.418 1.00 0.00 C ATOM 399 C HIS A 29 2.463 2.334 2.637 1.00 0.00 C ATOM 400 O HIS A 29 3.593 2.268 3.122 1.00 0.00 O ATOM 401 CB HIS A 29 0.540 1.889 4.173 1.00 0.00 C ATOM 402 CG HIS A 29 1.363 0.685 4.511 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.864 0.445 5.773 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.772 -0.352 3.743 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.546 -0.686 5.767 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.505 -1.190 4.547 1.00 0.00 N ATOM 0 H HIS A 29 -0.278 3.127 2.064 1.00 0.00 H new ATOM 0 HA HIS A 29 1.734 3.673 4.136 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.142 2.316 5.093 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.313 1.578 3.570 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.561 -0.494 2.693 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.051 -1.124 6.615 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.946 -2.060 4.250 1.00 0.00 H new ATOM 414 N GLN A 30 2.165 1.870 1.428 1.00 0.00 N ATOM 415 CA GLN A 30 3.172 1.240 0.583 1.00 0.00 C ATOM 416 C GLN A 30 4.357 2.173 0.360 1.00 0.00 C ATOM 417 O GLN A 30 5.502 1.729 0.268 1.00 0.00 O ATOM 418 CB GLN A 30 2.562 0.841 -0.762 1.00 0.00 C ATOM 419 CG GLN A 30 1.474 -0.214 -0.648 1.00 0.00 C ATOM 420 CD GLN A 30 1.338 -1.052 -1.904 1.00 0.00 C ATOM 421 OE1 GLN A 30 1.315 -0.524 -3.016 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.247 -2.365 -1.733 1.00 0.00 N ATOM 0 H GLN A 30 1.235 1.918 1.012 1.00 0.00 H new ATOM 0 HA GLN A 30 3.529 0.345 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.147 1.728 -1.241 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.352 0.467 -1.413 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.693 -0.866 0.197 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.522 0.273 -0.436 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.270 -2.760 -0.793 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.154 -2.979 -2.542 1.00 0.00 H new ATOM 431 N ARG A 31 4.075 3.469 0.273 1.00 0.00 N ATOM 432 CA ARG A 31 5.118 4.466 0.060 1.00 0.00 C ATOM 433 C ARG A 31 6.263 4.275 1.049 1.00 0.00 C ATOM 434 O ARG A 31 7.383 4.730 0.813 1.00 0.00 O ATOM 435 CB ARG A 31 4.541 5.876 0.196 1.00 0.00 C ATOM 436 CG ARG A 31 3.708 6.074 1.452 1.00 0.00 C ATOM 437 CD ARG A 31 3.771 7.513 1.941 1.00 0.00 C ATOM 438 NE ARG A 31 3.623 7.605 3.391 1.00 0.00 N ATOM 439 CZ ARG A 31 3.497 8.754 4.046 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.501 9.902 3.382 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.366 8.756 5.366 1.00 0.00 N ATOM 0 H ARG A 31 3.133 3.853 0.347 1.00 0.00 H new ATOM 0 HA ARG A 31 5.508 4.337 -0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.359 6.596 0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.925 6.093 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.672 5.802 1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.065 5.406 2.236 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.722 7.955 1.645 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.985 8.095 1.459 1.00 0.00 H new ATOM 0 HE ARG A 31 3.616 6.739 3.931 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.601 9.904 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.404 10.783 3.886 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.362 7.875 5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.269 9.639 5.868 1.00 0.00 H new ATOM 455 N ILE A 32 5.975 3.599 2.157 1.00 0.00 N ATOM 456 CA ILE A 32 6.981 3.348 3.181 1.00 0.00 C ATOM 457 C ILE A 32 8.047 2.380 2.679 1.00 0.00 C ATOM 458 O ILE A 32 9.218 2.485 3.045 1.00 0.00 O ATOM 459 CB ILE A 32 6.348 2.777 4.464 1.00 0.00 C ATOM 460 CG1 ILE A 32 6.070 1.282 4.300 1.00 0.00 C ATOM 461 CG2 ILE A 32 5.067 3.526 4.800 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.479 0.638 5.535 1.00 0.00 C ATOM 0 H ILE A 32 5.054 3.216 2.368 1.00 0.00 H new ATOM 0 HA ILE A 32 7.444 4.308 3.410 1.00 0.00 H new ATOM 0 HB ILE A 32 7.050 2.908 5.288 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.387 1.137 3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.000 0.774 4.045 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.631 3.112 5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.292 4.581 4.954 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.359 3.423 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.308 -0.422 5.346 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.170 0.751 6.370 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.533 1.120 5.779 1.00 0.00 H new ATOM 474 N HIS A 33 7.633 1.437 1.838 1.00 0.00 N ATOM 475 CA HIS A 33 8.553 0.451 1.283 1.00 0.00 C ATOM 476 C HIS A 33 9.204 0.972 0.006 1.00 0.00 C ATOM 477 O HIS A 33 10.412 0.840 -0.186 1.00 0.00 O ATOM 478 CB HIS A 33 7.818 -0.859 0.997 1.00 0.00 C ATOM 479 CG HIS A 33 7.067 -1.394 2.177 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.686 -1.816 3.335 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.740 -1.574 2.375 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.772 -2.234 4.193 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.583 -2.097 3.635 1.00 0.00 N ATOM 0 H HIS A 33 6.667 1.335 1.526 1.00 0.00 H new ATOM 0 HA HIS A 33 9.336 0.267 2.019 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.121 -0.703 0.174 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.539 -1.606 0.667 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.692 -1.807 3.503 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.951 -1.348 1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.965 -2.622 5.182 1.00 0.00 H new