USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 -160:sc= 0.174 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.905 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.25 K(o=-3,f=-8!) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.15 K(o=-0.85,f=-6.7!) USER MOD Set 2.2: A 24 THR OG1 : rot -70:sc= 0.331 USER MOD Set 2.3: A 27 ASN : amide:sc= -0.0374 X(o=-0.85,f=-0.82) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0117) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.77 K(o=-1.8,f=-3.5!) USER MOD Single : A 20 LYS NZ :NH3+ 151:sc= 0.167 (180deg=0.00933) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0279 X(o=-0.028,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.061 -10.579 0.740 1.00 0.00 N ATOM 103 CA LYS A 11 -5.605 -9.288 0.338 1.00 0.00 C ATOM 104 C LYS A 11 -5.193 -8.945 -1.090 1.00 0.00 C ATOM 105 O LYS A 11 -4.161 -9.394 -1.589 1.00 0.00 O ATOM 106 CB LYS A 11 -5.132 -8.191 1.294 1.00 0.00 C ATOM 107 CG LYS A 11 -5.877 -8.174 2.617 1.00 0.00 C ATOM 108 CD LYS A 11 -7.287 -7.630 2.456 1.00 0.00 C ATOM 109 CE LYS A 11 -7.859 -7.161 3.785 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.971 -8.277 4.765 1.00 0.00 N ATOM 0 HA LYS A 11 -6.692 -9.352 0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.068 -8.324 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.249 -7.222 0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.920 -9.184 3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.330 -7.563 3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.279 -6.800 1.749 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.930 -8.402 2.034 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.223 -6.378 4.198 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.843 -6.721 3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.442 -7.936 5.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.528 -9.050 4.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.021 -8.625 5.005 1.00 0.00 H new ATOM 124 N PRO A 12 -6.017 -8.129 -1.765 1.00 0.00 N ATOM 125 CA PRO A 12 -5.757 -7.706 -3.144 1.00 0.00 C ATOM 126 C PRO A 12 -4.571 -6.752 -3.245 1.00 0.00 C ATOM 127 O PRO A 12 -4.028 -6.534 -4.328 1.00 0.00 O ATOM 128 CB PRO A 12 -7.051 -6.994 -3.547 1.00 0.00 C ATOM 129 CG PRO A 12 -7.641 -6.525 -2.262 1.00 0.00 C ATOM 130 CD PRO A 12 -7.265 -7.556 -1.233 1.00 0.00 C ATOM 0 HA PRO A 12 -5.500 -8.548 -3.786 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.851 -6.159 -4.219 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.728 -7.669 -4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.254 -5.543 -1.990 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.724 -6.430 -2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.115 -7.108 -0.251 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.040 -8.314 -1.122 1.00 0.00 H new ATOM 138 N PHE A 13 -4.174 -6.188 -2.109 1.00 0.00 N ATOM 139 CA PHE A 13 -3.052 -5.257 -2.070 1.00 0.00 C ATOM 140 C PHE A 13 -2.062 -5.644 -0.975 1.00 0.00 C ATOM 141 O PHE A 13 -2.433 -5.778 0.191 1.00 0.00 O ATOM 142 CB PHE A 13 -3.553 -3.830 -1.839 1.00 0.00 C ATOM 143 CG PHE A 13 -4.741 -3.468 -2.684 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.579 -3.095 -4.008 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.021 -3.502 -2.153 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.670 -2.761 -4.788 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.116 -3.170 -2.928 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.941 -2.798 -4.247 1.00 0.00 C ATOM 0 H PHE A 13 -4.612 -6.359 -1.204 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.540 -5.304 -3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.815 -3.711 -0.788 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.743 -3.131 -2.047 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.588 -3.065 -4.436 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.164 -3.791 -1.122 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.529 -2.471 -5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.108 -3.201 -2.503 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.795 -2.537 -4.854 1.00 0.00 H new ATOM 158 N GLU A 14 -0.803 -5.823 -1.360 1.00 0.00 N ATOM 159 CA GLU A 14 0.240 -6.196 -0.411 1.00 0.00 C ATOM 160 C GLU A 14 1.474 -5.315 -0.584 1.00 0.00 C ATOM 161 O GLU A 14 1.898 -5.034 -1.705 1.00 0.00 O ATOM 162 CB GLU A 14 0.621 -7.667 -0.590 1.00 0.00 C ATOM 163 CG GLU A 14 1.270 -8.281 0.639 1.00 0.00 C ATOM 164 CD GLU A 14 2.039 -9.549 0.320 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.427 -9.729 -0.853 1.00 0.00 O ATOM 166 OE2 GLU A 14 2.252 -10.361 1.245 1.00 0.00 O ATOM 0 H GLU A 14 -0.480 -5.716 -2.322 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.151 -6.049 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.273 -8.237 -0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.304 -7.757 -1.435 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.946 -7.554 1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.501 -8.503 1.379 1.00 0.00 H new ATOM 173 N CYS A 15 2.045 -4.881 0.535 1.00 0.00 N ATOM 174 CA CYS A 15 3.229 -4.031 0.509 1.00 0.00 C ATOM 175 C CYS A 15 4.357 -4.692 -0.279 1.00 0.00 C ATOM 176 O CYS A 15 4.203 -5.802 -0.789 1.00 0.00 O ATOM 177 CB CYS A 15 3.697 -3.729 1.934 1.00 0.00 C ATOM 178 SG CYS A 15 4.539 -2.124 2.116 1.00 0.00 S ATOM 0 H CYS A 15 1.707 -5.104 1.471 1.00 0.00 H new ATOM 0 HA CYS A 15 2.963 -3.096 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.835 -3.753 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.373 -4.520 2.258 1.00 0.00 H new ATOM 0 HG CYS A 15 5.253 -2.129 3.202 1.00 0.00 H new ATOM 183 N SER A 16 5.489 -4.002 -0.374 1.00 0.00 N ATOM 184 CA SER A 16 6.641 -4.520 -1.102 1.00 0.00 C ATOM 185 C SER A 16 7.853 -4.643 -0.184 1.00 0.00 C ATOM 186 O SER A 16 8.732 -5.476 -0.408 1.00 0.00 O ATOM 187 CB SER A 16 6.974 -3.611 -2.286 1.00 0.00 C ATOM 188 OG SER A 16 7.969 -4.191 -3.112 1.00 0.00 O ATOM 0 H SER A 16 5.633 -3.083 0.044 1.00 0.00 H new ATOM 0 HA SER A 16 6.387 -5.512 -1.475 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.073 -3.427 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.319 -2.644 -1.920 1.00 0.00 H new ATOM 0 HG SER A 16 8.162 -3.591 -3.862 1.00 0.00 H new ATOM 194 N GLU A 17 7.893 -3.808 0.849 1.00 0.00 N ATOM 195 CA GLU A 17 8.998 -3.822 1.801 1.00 0.00 C ATOM 196 C GLU A 17 8.714 -4.786 2.949 1.00 0.00 C ATOM 197 O GLU A 17 9.507 -5.685 3.230 1.00 0.00 O ATOM 198 CB GLU A 17 9.245 -2.416 2.350 1.00 0.00 C ATOM 199 CG GLU A 17 9.998 -1.511 1.389 1.00 0.00 C ATOM 200 CD GLU A 17 11.503 -1.630 1.535 1.00 0.00 C ATOM 201 OE1 GLU A 17 12.068 -0.961 2.426 1.00 0.00 O ATOM 202 OE2 GLU A 17 12.115 -2.392 0.758 1.00 0.00 O ATOM 0 H GLU A 17 7.173 -3.113 1.048 1.00 0.00 H new ATOM 0 HA GLU A 17 9.892 -4.161 1.277 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.287 -1.957 2.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.808 -2.492 3.281 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.715 -1.758 0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.700 -0.477 1.561 1.00 0.00 H new ATOM 209 N CYS A 18 7.578 -4.592 3.610 1.00 0.00 N ATOM 210 CA CYS A 18 7.188 -5.442 4.728 1.00 0.00 C ATOM 211 C CYS A 18 6.216 -6.527 4.274 1.00 0.00 C ATOM 212 O CYS A 18 5.960 -7.487 5.001 1.00 0.00 O ATOM 213 CB CYS A 18 6.549 -4.601 5.836 1.00 0.00 C ATOM 214 SG CYS A 18 4.918 -3.916 5.403 1.00 0.00 S ATOM 0 H CYS A 18 6.911 -3.853 3.390 1.00 0.00 H new ATOM 0 HA CYS A 18 8.086 -5.923 5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.447 -5.215 6.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.221 -3.780 6.088 1.00 0.00 H new ATOM 0 HG CYS A 18 4.459 -3.223 6.403 1.00 0.00 H new ATOM 219 N GLN A 19 5.681 -6.367 3.069 1.00 0.00 N ATOM 220 CA GLN A 19 4.738 -7.333 2.518 1.00 0.00 C ATOM 221 C GLN A 19 3.500 -7.451 3.402 1.00 0.00 C ATOM 222 O GLN A 19 3.035 -8.552 3.694 1.00 0.00 O ATOM 223 CB GLN A 19 5.405 -8.702 2.370 1.00 0.00 C ATOM 224 CG GLN A 19 6.633 -8.686 1.475 1.00 0.00 C ATOM 225 CD GLN A 19 6.303 -8.336 0.037 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.898 -7.428 -0.545 1.00 0.00 O ATOM 227 NE2 GLN A 19 5.351 -9.056 -0.544 1.00 0.00 N ATOM 0 H GLN A 19 5.884 -5.578 2.455 1.00 0.00 H new ATOM 0 HA GLN A 19 4.428 -6.979 1.535 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.690 -9.067 3.357 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.680 -9.408 1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.352 -7.965 1.864 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.113 -9.664 1.506 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.884 -9.799 -0.024 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.086 -8.866 -1.511 1.00 0.00 H new ATOM 236 N LYS A 20 2.972 -6.308 3.826 1.00 0.00 N ATOM 237 CA LYS A 20 1.787 -6.281 4.676 1.00 0.00 C ATOM 238 C LYS A 20 0.514 -6.332 3.838 1.00 0.00 C ATOM 239 O LYS A 20 0.505 -5.916 2.680 1.00 0.00 O ATOM 240 CB LYS A 20 1.787 -5.022 5.546 1.00 0.00 C ATOM 241 CG LYS A 20 0.588 -4.923 6.473 1.00 0.00 C ATOM 242 CD LYS A 20 0.515 -3.563 7.146 1.00 0.00 C ATOM 243 CE LYS A 20 -0.586 -3.519 8.195 1.00 0.00 C ATOM 244 NZ LYS A 20 -1.157 -2.152 8.343 1.00 0.00 N ATOM 0 H LYS A 20 3.346 -5.388 3.595 1.00 0.00 H new ATOM 0 HA LYS A 20 1.813 -7.161 5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.699 -5.003 6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.810 -4.144 4.900 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.327 -5.099 5.907 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.648 -5.703 7.232 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.473 -3.335 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.335 -2.793 6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.378 -4.215 7.920 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.188 -3.852 9.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.150 -2.221 8.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.614 -1.624 9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.107 -1.654 7.431 1.00 0.00 H new ATOM 258 N ALA A 21 -0.559 -6.845 4.431 1.00 0.00 N ATOM 259 CA ALA A 21 -1.838 -6.947 3.739 1.00 0.00 C ATOM 260 C ALA A 21 -2.678 -5.692 3.951 1.00 0.00 C ATOM 261 O ALA A 21 -2.676 -5.107 5.034 1.00 0.00 O ATOM 262 CB ALA A 21 -2.597 -8.179 4.212 1.00 0.00 C ATOM 0 H ALA A 21 -0.568 -7.196 5.389 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.639 -7.044 2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.550 -8.243 3.687 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.007 -9.072 4.004 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.778 -8.106 5.284 1.00 0.00 H new ATOM 268 N PHE A 22 -3.396 -5.284 2.910 1.00 0.00 N ATOM 269 CA PHE A 22 -4.240 -4.097 2.981 1.00 0.00 C ATOM 270 C PHE A 22 -5.564 -4.327 2.259 1.00 0.00 C ATOM 271 O PHE A 22 -5.645 -5.125 1.327 1.00 0.00 O ATOM 272 CB PHE A 22 -3.517 -2.894 2.373 1.00 0.00 C ATOM 273 CG PHE A 22 -2.509 -2.270 3.296 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.215 -2.762 3.364 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.855 -1.193 4.096 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.287 -2.190 4.213 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.931 -0.617 4.947 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.644 -1.116 5.005 1.00 0.00 C ATOM 0 H PHE A 22 -3.410 -5.758 2.007 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.450 -3.893 4.031 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.015 -3.207 1.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.254 -2.142 2.091 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.929 -3.601 2.747 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.860 -0.799 4.054 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.718 -2.583 4.257 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.214 0.222 5.566 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.081 -0.668 5.668 1.00 0.00 H new ATOM 288 N ASN A 23 -6.602 -3.621 2.699 1.00 0.00 N ATOM 289 CA ASN A 23 -7.923 -3.749 2.096 1.00 0.00 C ATOM 290 C ASN A 23 -8.064 -2.822 0.892 1.00 0.00 C ATOM 291 O ASN A 23 -8.447 -3.253 -0.196 1.00 0.00 O ATOM 292 CB ASN A 23 -9.009 -3.433 3.127 1.00 0.00 C ATOM 293 CG ASN A 23 -8.724 -2.156 3.893 1.00 0.00 C ATOM 294 OD1 ASN A 23 -9.043 -1.059 3.435 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.121 -2.294 5.068 1.00 0.00 N ATOM 0 H ASN A 23 -6.553 -2.955 3.470 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.042 -4.778 1.756 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.971 -3.344 2.622 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.093 -4.263 3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.904 -1.471 5.630 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.875 -3.223 5.409 1.00 0.00 H new ATOM 302 N THR A 24 -7.750 -1.546 1.095 1.00 0.00 N ATOM 303 CA THR A 24 -7.842 -0.558 0.027 1.00 0.00 C ATOM 304 C THR A 24 -6.457 -0.136 -0.451 1.00 0.00 C ATOM 305 O THR A 24 -5.510 -0.072 0.334 1.00 0.00 O ATOM 306 CB THR A 24 -8.618 0.691 0.483 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.060 1.198 1.700 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.090 0.367 0.691 1.00 0.00 C ATOM 0 H THR A 24 -7.430 -1.173 1.989 1.00 0.00 H new ATOM 0 HA THR A 24 -8.379 -1.030 -0.796 1.00 0.00 H new ATOM 0 HB THR A 24 -8.535 1.448 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.258 0.579 2.434 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.618 1.265 1.013 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.520 0.009 -0.245 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.188 -0.405 1.454 1.00 0.00 H new ATOM 316 N LYS A 25 -6.345 0.154 -1.743 1.00 0.00 N ATOM 317 CA LYS A 25 -5.076 0.573 -2.326 1.00 0.00 C ATOM 318 C LYS A 25 -4.607 1.891 -1.719 1.00 0.00 C ATOM 319 O LYS A 25 -3.450 2.027 -1.324 1.00 0.00 O ATOM 320 CB LYS A 25 -5.213 0.718 -3.844 1.00 0.00 C ATOM 321 CG LYS A 25 -3.889 0.939 -4.555 1.00 0.00 C ATOM 322 CD LYS A 25 -3.250 -0.376 -4.966 1.00 0.00 C ATOM 323 CE LYS A 25 -2.413 -0.220 -6.227 1.00 0.00 C ATOM 324 NZ LYS A 25 -3.215 -0.463 -7.458 1.00 0.00 N ATOM 0 H LYS A 25 -7.118 0.106 -2.406 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.332 -0.193 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.686 -0.178 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.877 1.554 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.048 1.559 -5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.210 1.485 -3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.622 -0.746 -4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.027 -1.122 -5.134 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.991 0.784 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.575 -0.917 -6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.609 -0.347 -8.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.597 -1.430 -7.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.000 0.218 -7.501 1.00 0.00 H new ATOM 338 N SER A 26 -5.515 2.860 -1.647 1.00 0.00 N ATOM 339 CA SER A 26 -5.193 4.169 -1.089 1.00 0.00 C ATOM 340 C SER A 26 -4.432 4.027 0.225 1.00 0.00 C ATOM 341 O SER A 26 -3.356 4.598 0.397 1.00 0.00 O ATOM 342 CB SER A 26 -6.470 4.980 -0.868 1.00 0.00 C ATOM 343 OG SER A 26 -7.086 5.310 -2.101 1.00 0.00 O ATOM 0 H SER A 26 -6.478 2.763 -1.968 1.00 0.00 H new ATOM 0 HA SER A 26 -4.557 4.694 -1.801 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.165 4.409 -0.252 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.235 5.892 -0.320 1.00 0.00 H new ATOM 0 HG SER A 26 -7.901 5.827 -1.931 1.00 0.00 H new ATOM 349 N ASN A 27 -5.000 3.261 1.151 1.00 0.00 N ATOM 350 CA ASN A 27 -4.377 3.044 2.452 1.00 0.00 C ATOM 351 C ASN A 27 -2.982 2.447 2.293 1.00 0.00 C ATOM 352 O ASN A 27 -2.046 2.832 2.996 1.00 0.00 O ATOM 353 CB ASN A 27 -5.245 2.121 3.309 1.00 0.00 C ATOM 354 CG ASN A 27 -6.292 2.881 4.099 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.301 2.849 5.330 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.182 3.569 3.394 1.00 0.00 N ATOM 0 H ASN A 27 -5.891 2.780 1.025 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.285 4.010 2.949 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.738 1.391 2.667 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.609 1.564 3.996 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.911 4.099 3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.137 3.567 2.375 1.00 0.00 H new ATOM 363 N LEU A 28 -2.850 1.505 1.366 1.00 0.00 N ATOM 364 CA LEU A 28 -1.569 0.854 1.114 1.00 0.00 C ATOM 365 C LEU A 28 -0.537 1.859 0.614 1.00 0.00 C ATOM 366 O LEU A 28 0.540 1.999 1.195 1.00 0.00 O ATOM 367 CB LEU A 28 -1.739 -0.272 0.092 1.00 0.00 C ATOM 368 CG LEU A 28 -0.460 -0.755 -0.593 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.451 -1.451 0.407 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.793 -1.684 -1.750 1.00 0.00 C ATOM 0 H LEU A 28 -3.614 1.175 0.776 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.212 0.432 2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.203 -1.122 0.592 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.435 0.064 -0.677 1.00 0.00 H new ATOM 0 HG LEU A 28 0.066 0.113 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.356 -1.788 -0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.717 -0.755 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.067 -2.310 0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.129 -2.018 -2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.342 -2.548 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.405 -1.153 -2.479 1.00 0.00 H new ATOM 382 N ILE A 29 -0.873 2.558 -0.465 1.00 0.00 N ATOM 383 CA ILE A 29 0.023 3.552 -1.041 1.00 0.00 C ATOM 384 C ILE A 29 0.615 4.451 0.040 1.00 0.00 C ATOM 385 O ILE A 29 1.830 4.634 0.114 1.00 0.00 O ATOM 386 CB ILE A 29 -0.700 4.428 -2.081 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.256 3.560 -3.212 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.244 5.486 -2.632 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.429 4.186 -3.934 1.00 0.00 C ATOM 0 H ILE A 29 -1.760 2.454 -0.958 1.00 0.00 H new ATOM 0 HA ILE A 29 0.825 3.004 -1.535 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.533 4.933 -1.593 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.461 3.362 -3.931 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.563 2.598 -2.803 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.282 6.097 -3.366 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.596 6.120 -1.818 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.096 5.001 -3.108 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.771 3.515 -4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.241 4.359 -3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.122 5.135 -4.373 1.00 0.00 H new ATOM 401 N VAL A 30 -0.253 5.008 0.879 1.00 0.00 N ATOM 402 CA VAL A 30 0.183 5.885 1.959 1.00 0.00 C ATOM 403 C VAL A 30 1.106 5.151 2.925 1.00 0.00 C ATOM 404 O VAL A 30 1.999 5.751 3.525 1.00 0.00 O ATOM 405 CB VAL A 30 -1.017 6.450 2.742 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.540 7.329 3.889 1.00 0.00 C ATOM 407 CG2 VAL A 30 -1.941 7.225 1.814 1.00 0.00 C ATOM 0 H VAL A 30 -1.262 4.867 0.831 1.00 0.00 H new ATOM 0 HA VAL A 30 0.727 6.709 1.497 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.579 5.617 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.401 7.719 4.431 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.078 6.740 4.566 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.046 8.159 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.783 7.617 2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.393 8.051 1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.310 6.562 1.031 1.00 0.00 H new ATOM 417 N HIS A 31 0.885 3.848 3.071 1.00 0.00 N ATOM 418 CA HIS A 31 1.699 3.030 3.963 1.00 0.00 C ATOM 419 C HIS A 31 3.064 2.745 3.346 1.00 0.00 C ATOM 420 O HIS A 31 4.047 2.544 4.058 1.00 0.00 O ATOM 421 CB HIS A 31 0.984 1.716 4.278 1.00 0.00 C ATOM 422 CG HIS A 31 1.892 0.655 4.820 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.389 0.675 6.106 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.391 -0.462 4.242 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.156 -0.384 6.296 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.173 -1.091 5.180 1.00 0.00 N ATOM 0 H HIS A 31 0.149 3.337 2.583 1.00 0.00 H new ATOM 0 HA HIS A 31 1.848 3.585 4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.191 1.908 5.001 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.506 1.345 3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.208 -0.797 3.232 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.680 -0.630 7.208 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.684 -1.962 5.038 1.00 0.00 H new ATOM 434 N GLN A 32 3.116 2.729 2.018 1.00 0.00 N ATOM 435 CA GLN A 32 4.361 2.466 1.306 1.00 0.00 C ATOM 436 C GLN A 32 5.350 3.611 1.499 1.00 0.00 C ATOM 437 O GLN A 32 6.556 3.390 1.612 1.00 0.00 O ATOM 438 CB GLN A 32 4.087 2.259 -0.185 1.00 0.00 C ATOM 439 CG GLN A 32 3.677 0.838 -0.537 1.00 0.00 C ATOM 440 CD GLN A 32 3.872 0.521 -2.006 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.922 0.810 -2.581 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.860 -0.076 -2.623 1.00 0.00 N ATOM 0 H GLN A 32 2.311 2.895 1.414 1.00 0.00 H new ATOM 0 HA GLN A 32 4.800 1.557 1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.300 2.944 -0.500 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.982 2.521 -0.750 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.258 0.137 0.062 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.630 0.690 -0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.008 -0.297 -2.108 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.934 -0.313 -3.612 1.00 0.00 H new