USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=8 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 152:sc= 0.0146 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.271 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.6! C(o=-2.9!,f=-8.2!) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 26 SER OG : rot 180:sc= -0.0848 USER MOD Set 3.1: A 11 LYS NZ :NH3+ -146:sc= 1.09 (180deg=0) USER MOD Set 3.2: A 23 ASN : amide:sc= 1.01 K(o=2.1,f=-10!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -161:sc= -0.0178 (180deg=-0.194) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00391) USER MOD Single : A 27 ASN : amide:sc= -0.0388 K(o=-0.039,f=-1) USER MOD Single : A 32 GLN : amide:sc= -0.273 K(o=-0.27,f=-1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.250 -10.803 0.742 1.00 0.00 N ATOM 103 CA LYS A 11 -5.712 -9.453 0.444 1.00 0.00 C ATOM 104 C LYS A 11 -5.370 -9.066 -0.992 1.00 0.00 C ATOM 105 O LYS A 11 -4.410 -9.561 -1.582 1.00 0.00 O ATOM 106 CB LYS A 11 -5.086 -8.451 1.416 1.00 0.00 C ATOM 107 CG LYS A 11 -5.684 -8.503 2.812 1.00 0.00 C ATOM 108 CD LYS A 11 -7.097 -7.943 2.834 1.00 0.00 C ATOM 109 CE LYS A 11 -7.758 -8.153 4.188 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.450 -7.045 5.133 1.00 0.00 N ATOM 0 HA LYS A 11 -6.796 -9.433 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.015 -8.642 1.481 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.207 -7.445 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.694 -9.534 3.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.056 -7.936 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.071 -6.878 2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.693 -8.424 2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.837 -8.229 4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.421 -9.098 4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.383 -7.422 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.545 -6.605 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.206 -6.332 5.091 1.00 0.00 H new ATOM 124 N PRO A 12 -6.172 -8.158 -1.568 1.00 0.00 N ATOM 125 CA PRO A 12 -5.973 -7.683 -2.940 1.00 0.00 C ATOM 126 C PRO A 12 -4.727 -6.814 -3.077 1.00 0.00 C ATOM 127 O PRO A 12 -4.111 -6.759 -4.141 1.00 0.00 O ATOM 128 CB PRO A 12 -7.233 -6.860 -3.217 1.00 0.00 C ATOM 129 CG PRO A 12 -7.700 -6.418 -1.873 1.00 0.00 C ATOM 130 CD PRO A 12 -7.336 -7.526 -0.924 1.00 0.00 C ATOM 0 HA PRO A 12 -5.824 -8.506 -3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.015 -6.008 -3.861 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.992 -7.456 -3.723 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.223 -5.482 -1.582 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.776 -6.241 -1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.089 -7.142 0.066 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.157 -8.232 -0.796 1.00 0.00 H new ATOM 138 N PHE A 13 -4.363 -6.136 -1.994 1.00 0.00 N ATOM 139 CA PHE A 13 -3.191 -5.268 -1.994 1.00 0.00 C ATOM 140 C PHE A 13 -2.196 -5.697 -0.919 1.00 0.00 C ATOM 141 O PHE A 13 -2.555 -5.845 0.248 1.00 0.00 O ATOM 142 CB PHE A 13 -3.607 -3.813 -1.768 1.00 0.00 C ATOM 143 CG PHE A 13 -4.713 -3.358 -2.677 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.454 -3.040 -4.000 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.012 -3.248 -2.207 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.469 -2.622 -4.839 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.031 -2.830 -3.042 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.760 -2.516 -4.359 1.00 0.00 C ATOM 0 H PHE A 13 -4.862 -6.171 -1.105 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.707 -5.353 -2.967 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.925 -3.691 -0.733 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.740 -3.169 -1.913 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.446 -3.120 -4.380 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.230 -3.491 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.253 -2.378 -5.869 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.040 -2.749 -2.664 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.555 -2.188 -5.012 1.00 0.00 H new ATOM 158 N GLU A 14 -0.946 -5.897 -1.324 1.00 0.00 N ATOM 159 CA GLU A 14 0.100 -6.311 -0.396 1.00 0.00 C ATOM 160 C GLU A 14 1.379 -5.510 -0.625 1.00 0.00 C ATOM 161 O GLU A 14 1.909 -5.469 -1.736 1.00 0.00 O ATOM 162 CB GLU A 14 0.387 -7.806 -0.549 1.00 0.00 C ATOM 163 CG GLU A 14 1.566 -8.287 0.279 1.00 0.00 C ATOM 164 CD GLU A 14 2.873 -8.250 -0.489 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.852 -7.871 -1.678 1.00 0.00 O ATOM 166 OE2 GLU A 14 3.917 -8.600 0.101 1.00 0.00 O ATOM 0 H GLU A 14 -0.633 -5.779 -2.288 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.252 -6.118 0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.501 -8.369 -0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.578 -8.025 -1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.656 -7.667 1.171 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.376 -9.306 0.617 1.00 0.00 H new ATOM 173 N CYS A 15 1.869 -4.874 0.434 1.00 0.00 N ATOM 174 CA CYS A 15 3.084 -4.073 0.350 1.00 0.00 C ATOM 175 C CYS A 15 4.187 -4.832 -0.382 1.00 0.00 C ATOM 176 O CYS A 15 4.021 -6.000 -0.736 1.00 0.00 O ATOM 177 CB CYS A 15 3.562 -3.685 1.751 1.00 0.00 C ATOM 178 SG CYS A 15 4.457 -2.100 1.819 1.00 0.00 S ATOM 0 H CYS A 15 1.443 -4.898 1.360 1.00 0.00 H new ATOM 0 HA CYS A 15 2.854 -3.168 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.700 -3.632 2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.211 -4.473 2.133 1.00 0.00 H new ATOM 0 HG CYS A 15 4.310 -1.569 2.996 1.00 0.00 H new ATOM 183 N SER A 16 5.312 -4.161 -0.606 1.00 0.00 N ATOM 184 CA SER A 16 6.441 -4.771 -1.299 1.00 0.00 C ATOM 185 C SER A 16 7.685 -4.770 -0.416 1.00 0.00 C ATOM 186 O SER A 16 8.571 -5.609 -0.574 1.00 0.00 O ATOM 187 CB SER A 16 6.728 -4.026 -2.604 1.00 0.00 C ATOM 188 OG SER A 16 5.697 -4.243 -3.552 1.00 0.00 O ATOM 0 H SER A 16 5.466 -3.195 -0.318 1.00 0.00 H new ATOM 0 HA SER A 16 6.180 -5.804 -1.528 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.824 -2.959 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.681 -4.360 -3.015 1.00 0.00 H new ATOM 0 HG SER A 16 5.903 -3.755 -4.377 1.00 0.00 H new ATOM 194 N GLU A 17 7.743 -3.821 0.513 1.00 0.00 N ATOM 195 CA GLU A 17 8.879 -3.710 1.421 1.00 0.00 C ATOM 196 C GLU A 17 8.704 -4.629 2.626 1.00 0.00 C ATOM 197 O GLU A 17 9.535 -5.501 2.882 1.00 0.00 O ATOM 198 CB GLU A 17 9.047 -2.263 1.889 1.00 0.00 C ATOM 199 CG GLU A 17 9.652 -1.349 0.837 1.00 0.00 C ATOM 200 CD GLU A 17 11.005 -1.832 0.353 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.756 -2.409 1.167 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.313 -1.634 -0.841 1.00 0.00 O ATOM 0 H GLU A 17 7.018 -3.119 0.657 1.00 0.00 H new ATOM 0 HA GLU A 17 9.775 -4.015 0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.074 -1.870 2.183 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.678 -2.248 2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.971 -1.277 -0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.755 -0.345 1.249 1.00 0.00 H new ATOM 209 N CYS A 18 7.618 -4.428 3.364 1.00 0.00 N ATOM 210 CA CYS A 18 7.332 -5.236 4.543 1.00 0.00 C ATOM 211 C CYS A 18 6.431 -6.416 4.189 1.00 0.00 C ATOM 212 O CYS A 18 6.390 -7.415 4.907 1.00 0.00 O ATOM 213 CB CYS A 18 6.670 -4.381 5.625 1.00 0.00 C ATOM 214 SG CYS A 18 5.109 -3.600 5.104 1.00 0.00 S ATOM 0 H CYS A 18 6.920 -3.711 3.166 1.00 0.00 H new ATOM 0 HA CYS A 18 8.277 -5.625 4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.478 -5.004 6.499 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.367 -3.603 5.935 1.00 0.00 H new ATOM 0 HG CYS A 18 5.231 -3.154 3.889 1.00 0.00 H new ATOM 219 N GLN A 19 5.713 -6.292 3.077 1.00 0.00 N ATOM 220 CA GLN A 19 4.813 -7.347 2.628 1.00 0.00 C ATOM 221 C GLN A 19 3.597 -7.452 3.544 1.00 0.00 C ATOM 222 O GLN A 19 3.233 -8.541 3.988 1.00 0.00 O ATOM 223 CB GLN A 19 5.548 -8.688 2.582 1.00 0.00 C ATOM 224 CG GLN A 19 6.905 -8.614 1.902 1.00 0.00 C ATOM 225 CD GLN A 19 7.298 -9.920 1.239 1.00 0.00 C ATOM 226 OE1 GLN A 19 7.927 -10.779 1.858 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.927 -10.077 -0.026 1.00 0.00 N ATOM 0 H GLN A 19 5.737 -5.472 2.471 1.00 0.00 H new ATOM 0 HA GLN A 19 4.469 -7.094 1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.680 -9.056 3.600 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.928 -9.415 2.058 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.889 -7.821 1.154 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.662 -8.343 2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.407 -9.339 -0.500 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.162 -10.936 -0.524 1.00 0.00 H new ATOM 236 N LYS A 20 2.973 -6.313 3.822 1.00 0.00 N ATOM 237 CA LYS A 20 1.797 -6.275 4.683 1.00 0.00 C ATOM 238 C LYS A 20 0.522 -6.486 3.873 1.00 0.00 C ATOM 239 O LYS A 20 0.519 -6.334 2.652 1.00 0.00 O ATOM 240 CB LYS A 20 1.726 -4.939 5.426 1.00 0.00 C ATOM 241 CG LYS A 20 1.096 -5.041 6.804 1.00 0.00 C ATOM 242 CD LYS A 20 2.148 -5.212 7.887 1.00 0.00 C ATOM 243 CE LYS A 20 2.409 -6.681 8.184 1.00 0.00 C ATOM 244 NZ LYS A 20 1.268 -7.313 8.902 1.00 0.00 N ATOM 0 H LYS A 20 3.262 -5.403 3.463 1.00 0.00 H new ATOM 0 HA LYS A 20 1.883 -7.084 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.733 -4.534 5.525 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.155 -4.230 4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.509 -4.145 7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.407 -5.885 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.075 -4.733 7.574 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.821 -4.708 8.797 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.590 -7.214 7.250 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.313 -6.775 8.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.590 -8.187 9.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.903 -6.655 9.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.513 -7.539 8.223 1.00 0.00 H new ATOM 258 N ALA A 21 -0.560 -6.836 4.562 1.00 0.00 N ATOM 259 CA ALA A 21 -1.842 -7.064 3.906 1.00 0.00 C ATOM 260 C ALA A 21 -2.798 -5.901 4.149 1.00 0.00 C ATOM 261 O ALA A 21 -3.169 -5.617 5.288 1.00 0.00 O ATOM 262 CB ALA A 21 -2.459 -8.367 4.393 1.00 0.00 C ATOM 0 H ALA A 21 -0.574 -6.968 5.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.665 -7.136 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.416 -8.525 3.895 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.789 -9.195 4.163 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.615 -8.315 5.471 1.00 0.00 H new ATOM 268 N PHE A 22 -3.192 -5.231 3.072 1.00 0.00 N ATOM 269 CA PHE A 22 -4.104 -4.097 3.168 1.00 0.00 C ATOM 270 C PHE A 22 -5.435 -4.410 2.492 1.00 0.00 C ATOM 271 O PHE A 22 -5.582 -5.440 1.835 1.00 0.00 O ATOM 272 CB PHE A 22 -3.475 -2.854 2.533 1.00 0.00 C ATOM 273 CG PHE A 22 -2.366 -2.258 3.352 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.062 -2.701 3.202 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.627 -1.255 4.270 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.039 -2.155 3.954 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.609 -0.704 5.026 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.313 -1.155 4.866 1.00 0.00 C ATOM 0 H PHE A 22 -2.894 -5.453 2.122 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.291 -3.902 4.224 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.088 -3.115 1.548 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.249 -2.102 2.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.842 -3.482 2.489 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.639 -0.899 4.397 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.973 -2.510 3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.826 0.077 5.740 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.485 -0.726 5.454 1.00 0.00 H new ATOM 288 N ASN A 23 -6.402 -3.513 2.658 1.00 0.00 N ATOM 289 CA ASN A 23 -7.722 -3.693 2.064 1.00 0.00 C ATOM 290 C ASN A 23 -7.875 -2.839 0.809 1.00 0.00 C ATOM 291 O ASN A 23 -8.296 -3.327 -0.240 1.00 0.00 O ATOM 292 CB ASN A 23 -8.812 -3.333 3.076 1.00 0.00 C ATOM 293 CG ASN A 23 -8.534 -3.905 4.453 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.944 -5.023 4.767 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.836 -3.139 5.282 1.00 0.00 N ATOM 0 H ASN A 23 -6.296 -2.655 3.199 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.827 -4.741 1.783 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.895 -2.248 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.773 -3.704 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.619 -3.470 6.222 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.516 -2.219 4.979 1.00 0.00 H new ATOM 302 N THR A 24 -7.530 -1.561 0.924 1.00 0.00 N ATOM 303 CA THR A 24 -7.629 -0.638 -0.200 1.00 0.00 C ATOM 304 C THR A 24 -6.255 -0.123 -0.612 1.00 0.00 C ATOM 305 O THR A 24 -5.403 0.149 0.235 1.00 0.00 O ATOM 306 CB THR A 24 -8.535 0.561 0.136 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.112 1.166 1.363 1.00 0.00 O ATOM 308 CG2 THR A 24 -9.988 0.126 0.254 1.00 0.00 C ATOM 0 H THR A 24 -7.179 -1.141 1.785 1.00 0.00 H new ATOM 0 HA THR A 24 -8.068 -1.195 -1.028 1.00 0.00 H new ATOM 0 HB THR A 24 -8.454 1.287 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.692 1.929 1.569 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.608 0.990 0.492 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.316 -0.307 -0.691 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.082 -0.617 1.046 1.00 0.00 H new ATOM 316 N LYS A 25 -6.045 0.010 -1.917 1.00 0.00 N ATOM 317 CA LYS A 25 -4.774 0.495 -2.442 1.00 0.00 C ATOM 318 C LYS A 25 -4.409 1.842 -1.826 1.00 0.00 C ATOM 319 O LYS A 25 -3.312 2.017 -1.297 1.00 0.00 O ATOM 320 CB LYS A 25 -4.843 0.621 -3.966 1.00 0.00 C ATOM 321 CG LYS A 25 -3.507 0.947 -4.611 1.00 0.00 C ATOM 322 CD LYS A 25 -3.414 0.381 -6.018 1.00 0.00 C ATOM 323 CE LYS A 25 -4.053 1.313 -7.036 1.00 0.00 C ATOM 324 NZ LYS A 25 -5.498 1.013 -7.233 1.00 0.00 N ATOM 0 H LYS A 25 -6.739 -0.211 -2.631 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.001 -0.227 -2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.220 -0.313 -4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.562 1.398 -4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.372 2.028 -4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.699 0.543 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.368 0.219 -6.278 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.906 -0.591 -6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.938 2.345 -6.705 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.530 1.223 -7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.888 1.647 -7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.609 0.026 -7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.007 1.156 -6.338 1.00 0.00 H new ATOM 338 N SER A 26 -5.337 2.791 -1.898 1.00 0.00 N ATOM 339 CA SER A 26 -5.112 4.124 -1.349 1.00 0.00 C ATOM 340 C SER A 26 -4.441 4.041 0.019 1.00 0.00 C ATOM 341 O SER A 26 -3.461 4.736 0.284 1.00 0.00 O ATOM 342 CB SER A 26 -6.436 4.882 -1.235 1.00 0.00 C ATOM 343 OG SER A 26 -7.323 4.228 -0.345 1.00 0.00 O ATOM 0 H SER A 26 -6.252 2.662 -2.331 1.00 0.00 H new ATOM 0 HA SER A 26 -4.451 4.663 -2.027 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.248 5.897 -0.886 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.898 4.964 -2.219 1.00 0.00 H new ATOM 0 HG SER A 26 -8.161 4.733 -0.288 1.00 0.00 H new ATOM 349 N ASN A 27 -4.976 3.186 0.883 1.00 0.00 N ATOM 350 CA ASN A 27 -4.430 3.012 2.224 1.00 0.00 C ATOM 351 C ASN A 27 -3.005 2.472 2.166 1.00 0.00 C ATOM 352 O ASN A 27 -2.127 2.923 2.903 1.00 0.00 O ATOM 353 CB ASN A 27 -5.314 2.064 3.038 1.00 0.00 C ATOM 354 CG ASN A 27 -6.435 2.792 3.755 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.734 3.946 3.452 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.061 2.117 4.712 1.00 0.00 N ATOM 0 H ASN A 27 -5.787 2.602 0.679 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.410 3.987 2.710 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.739 1.310 2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.701 1.537 3.769 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.824 2.554 5.229 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.779 1.161 4.930 1.00 0.00 H new ATOM 363 N LEU A 28 -2.781 1.504 1.283 1.00 0.00 N ATOM 364 CA LEU A 28 -1.461 0.902 1.127 1.00 0.00 C ATOM 365 C LEU A 28 -0.442 1.938 0.663 1.00 0.00 C ATOM 366 O LEU A 28 0.617 2.097 1.271 1.00 0.00 O ATOM 367 CB LEU A 28 -1.522 -0.254 0.128 1.00 0.00 C ATOM 368 CG LEU A 28 -0.176 -0.821 -0.326 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.620 -1.326 0.868 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.381 -1.935 -1.342 1.00 0.00 C ATOM 0 H LEU A 28 -3.496 1.120 0.665 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.146 0.519 2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.102 -1.062 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.068 0.082 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 28 0.391 -0.022 -0.803 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.575 -1.726 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.798 -0.503 1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.058 -2.111 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.588 -2.326 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.968 -2.735 -0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.910 -1.543 -2.210 1.00 0.00 H new ATOM 382 N ILE A 29 -0.769 2.640 -0.417 1.00 0.00 N ATOM 383 CA ILE A 29 0.116 3.662 -0.960 1.00 0.00 C ATOM 384 C ILE A 29 0.597 4.611 0.133 1.00 0.00 C ATOM 385 O ILE A 29 1.795 4.857 0.274 1.00 0.00 O ATOM 386 CB ILE A 29 -0.579 4.480 -2.064 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.062 3.558 -3.185 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.365 5.540 -2.612 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.156 4.163 -4.037 1.00 0.00 C ATOM 0 H ILE A 29 -1.641 2.519 -0.933 1.00 0.00 H new ATOM 0 HA ILE A 29 0.972 3.141 -1.389 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.446 4.981 -1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.216 3.301 -3.823 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.426 2.628 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.141 6.110 -3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.664 6.212 -1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.249 5.059 -3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.449 3.453 -4.811 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.018 4.394 -3.412 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.790 5.078 -4.503 1.00 0.00 H new ATOM 401 N VAL A 30 -0.345 5.139 0.907 1.00 0.00 N ATOM 402 CA VAL A 30 -0.018 6.058 1.991 1.00 0.00 C ATOM 403 C VAL A 30 0.940 5.415 2.987 1.00 0.00 C ATOM 404 O VAL A 30 1.771 6.093 3.592 1.00 0.00 O ATOM 405 CB VAL A 30 -1.284 6.519 2.738 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.927 7.513 3.832 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.287 7.121 1.765 1.00 0.00 C ATOM 0 H VAL A 30 -1.341 4.946 0.804 1.00 0.00 H new ATOM 0 HA VAL A 30 0.462 6.924 1.536 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.745 5.650 3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.834 7.827 4.348 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.249 7.043 4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.442 8.383 3.389 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.175 7.441 2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.839 7.980 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.567 6.374 1.022 1.00 0.00 H new ATOM 417 N HIS A 31 0.821 4.101 3.151 1.00 0.00 N ATOM 418 CA HIS A 31 1.678 3.365 4.073 1.00 0.00 C ATOM 419 C HIS A 31 3.073 3.176 3.485 1.00 0.00 C ATOM 420 O HIS A 31 4.069 3.571 4.088 1.00 0.00 O ATOM 421 CB HIS A 31 1.061 2.005 4.401 1.00 0.00 C ATOM 422 CG HIS A 31 2.067 0.975 4.812 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.778 1.045 5.992 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.478 -0.157 4.194 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.584 0.003 6.080 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.421 -0.743 5.002 1.00 0.00 N ATOM 0 H HIS A 31 0.139 3.525 2.657 1.00 0.00 H new ATOM 0 HA HIS A 31 1.766 3.946 4.991 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.332 2.129 5.202 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.517 1.642 3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.129 -0.530 3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.262 -0.204 6.895 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.915 -1.613 4.802 1.00 0.00 H new ATOM 434 N GLN A 32 3.134 2.568 2.304 1.00 0.00 N ATOM 435 CA GLN A 32 4.407 2.325 1.636 1.00 0.00 C ATOM 436 C GLN A 32 5.354 3.506 1.823 1.00 0.00 C ATOM 437 O GLN A 32 6.553 3.324 2.037 1.00 0.00 O ATOM 438 CB GLN A 32 4.183 2.067 0.145 1.00 0.00 C ATOM 439 CG GLN A 32 3.724 0.651 -0.165 1.00 0.00 C ATOM 440 CD GLN A 32 3.205 0.503 -1.582 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.238 1.449 -2.370 1.00 0.00 O ATOM 442 NE2 GLN A 32 2.722 -0.689 -1.914 1.00 0.00 N ATOM 0 H GLN A 32 2.318 2.235 1.791 1.00 0.00 H new ATOM 0 HA GLN A 32 4.862 1.443 2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.440 2.771 -0.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.110 2.266 -0.393 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.555 -0.038 -0.013 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.940 0.365 0.537 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.714 -1.445 -1.229 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.359 -0.848 -2.854 1.00 0.00 H new