USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 205 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 171:sc= 0.931 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -1.84 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.933 K(o=-4.3,f=-7.6) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.27 X(o=-4.3,f=-4.4!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.169 K(o=-4.3,f=-10!) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= -0.102 (180deg=-0.551) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.012 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -19:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.673 -8.595 -5.972 1.00 0.00 N ATOM 128 CA LEU A 12 -3.204 -7.641 -6.940 1.00 0.00 C ATOM 129 C LEU A 12 -2.268 -6.448 -7.099 1.00 0.00 C ATOM 130 O LEU A 12 -2.196 -5.840 -8.168 1.00 0.00 O ATOM 131 CB LEU A 12 -4.591 -7.162 -6.506 1.00 0.00 C ATOM 132 CG LEU A 12 -4.913 -7.301 -5.018 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.996 -8.767 -4.623 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.870 -6.578 -4.177 1.00 0.00 C ATOM 0 HA LEU A 12 -3.286 -8.146 -7.903 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.694 -6.113 -6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.339 -7.717 -7.073 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.884 -6.841 -4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.226 -8.845 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.780 -9.256 -5.201 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.041 -9.253 -4.824 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.115 -6.687 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.887 -7.008 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.860 -5.520 -4.440 1.00 0.00 H new ATOM 146 N PHE A 13 -1.551 -6.118 -6.030 1.00 0.00 N ATOM 147 CA PHE A 13 -0.617 -4.998 -6.051 1.00 0.00 C ATOM 148 C PHE A 13 0.702 -5.377 -5.385 1.00 0.00 C ATOM 149 O PHE A 13 0.722 -6.076 -4.372 1.00 0.00 O ATOM 150 CB PHE A 13 -1.227 -3.785 -5.346 1.00 0.00 C ATOM 151 CG PHE A 13 -2.659 -3.530 -5.723 1.00 0.00 C ATOM 152 CD1 PHE A 13 -3.001 -3.225 -7.030 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.662 -3.597 -4.769 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.318 -2.989 -7.379 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.981 -3.362 -5.112 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.309 -3.059 -6.419 1.00 0.00 C ATOM 0 H PHE A 13 -1.599 -6.610 -5.138 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.418 -4.743 -7.092 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.164 -3.932 -4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.634 -2.901 -5.583 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.231 -3.171 -7.785 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.411 -3.835 -3.746 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.572 -2.750 -8.401 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.753 -3.415 -4.359 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.338 -2.877 -6.690 1.00 0.00 H new ATOM 166 N LYS A 14 1.805 -4.912 -5.963 1.00 0.00 N ATOM 167 CA LYS A 14 3.130 -5.200 -5.427 1.00 0.00 C ATOM 168 C LYS A 14 4.009 -3.954 -5.453 1.00 0.00 C ATOM 169 O LYS A 14 4.124 -3.283 -6.479 1.00 0.00 O ATOM 170 CB LYS A 14 3.793 -6.322 -6.229 1.00 0.00 C ATOM 171 CG LYS A 14 4.778 -7.148 -5.418 1.00 0.00 C ATOM 172 CD LYS A 14 6.162 -6.520 -5.415 1.00 0.00 C ATOM 173 CE LYS A 14 7.239 -7.549 -5.108 1.00 0.00 C ATOM 174 NZ LYS A 14 7.348 -8.575 -6.181 1.00 0.00 N ATOM 0 H LYS A 14 1.807 -4.334 -6.803 1.00 0.00 H new ATOM 0 HA LYS A 14 3.015 -5.521 -4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.020 -6.980 -6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.312 -5.889 -7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.418 -7.243 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.835 -8.155 -5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.358 -6.064 -6.386 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.199 -5.721 -4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.198 -7.046 -4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.015 -8.038 -4.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.300 -8.994 -6.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.640 -9.320 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.181 -8.129 -7.106 1.00 0.00 H new ATOM 188 N CYS A 15 4.631 -3.650 -4.318 1.00 0.00 N ATOM 189 CA CYS A 15 5.501 -2.486 -4.210 1.00 0.00 C ATOM 190 C CYS A 15 6.925 -2.830 -4.637 1.00 0.00 C ATOM 191 O CYS A 15 7.622 -3.585 -3.961 1.00 0.00 O ATOM 192 CB CYS A 15 5.502 -1.955 -2.775 1.00 0.00 C ATOM 193 SG CYS A 15 5.842 -0.170 -2.643 1.00 0.00 S ATOM 0 H CYS A 15 4.548 -4.195 -3.460 1.00 0.00 H new ATOM 0 HA CYS A 15 5.117 -1.713 -4.876 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.533 -2.164 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.249 -2.500 -2.198 1.00 0.00 H new ATOM 0 HG CYS A 15 5.626 0.224 -1.423 1.00 0.00 H new ATOM 198 N ASN A 16 7.351 -2.270 -5.765 1.00 0.00 N ATOM 199 CA ASN A 16 8.691 -2.517 -6.283 1.00 0.00 C ATOM 200 C ASN A 16 9.726 -1.682 -5.535 1.00 0.00 C ATOM 201 O ASN A 16 10.703 -1.216 -6.121 1.00 0.00 O ATOM 202 CB ASN A 16 8.749 -2.200 -7.779 1.00 0.00 C ATOM 203 CG ASN A 16 7.653 -2.899 -8.560 1.00 0.00 C ATOM 204 OD1 ASN A 16 7.719 -4.104 -8.802 1.00 0.00 O ATOM 205 ND2 ASN A 16 6.637 -2.142 -8.960 1.00 0.00 N ATOM 0 H ASN A 16 6.787 -1.642 -6.338 1.00 0.00 H new ATOM 0 HA ASN A 16 8.923 -3.571 -6.132 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.664 -1.123 -7.923 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.720 -2.499 -8.174 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.870 -2.556 -9.490 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.624 -1.147 -8.737 1.00 0.00 H new ATOM 212 N GLU A 17 9.505 -1.499 -4.237 1.00 0.00 N ATOM 213 CA GLU A 17 10.418 -0.721 -3.409 1.00 0.00 C ATOM 214 C GLU A 17 10.698 -1.434 -2.089 1.00 0.00 C ATOM 215 O GLU A 17 11.850 -1.566 -1.674 1.00 0.00 O ATOM 216 CB GLU A 17 9.838 0.669 -3.138 1.00 0.00 C ATOM 217 CG GLU A 17 9.385 1.395 -4.393 1.00 0.00 C ATOM 218 CD GLU A 17 10.449 2.323 -4.946 1.00 0.00 C ATOM 219 OE1 GLU A 17 11.388 1.825 -5.603 1.00 0.00 O ATOM 220 OE2 GLU A 17 10.342 3.547 -4.723 1.00 0.00 O ATOM 0 H GLU A 17 8.702 -1.879 -3.737 1.00 0.00 H new ATOM 0 HA GLU A 17 11.358 -0.615 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.991 0.574 -2.458 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.589 1.274 -2.630 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.115 0.663 -5.154 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.486 1.970 -4.171 1.00 0.00 H new ATOM 227 N CYS A 18 9.637 -1.891 -1.434 1.00 0.00 N ATOM 228 CA CYS A 18 9.766 -2.589 -0.161 1.00 0.00 C ATOM 229 C CYS A 18 9.012 -3.916 -0.189 1.00 0.00 C ATOM 230 O CYS A 18 8.692 -4.484 0.855 1.00 0.00 O ATOM 231 CB CYS A 18 9.239 -1.716 0.980 1.00 0.00 C ATOM 232 SG CYS A 18 7.488 -1.246 0.809 1.00 0.00 S ATOM 0 H CYS A 18 8.677 -1.790 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 18 10.823 -2.794 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.371 -2.249 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.843 -0.811 1.039 1.00 0.00 H new ATOM 0 HG CYS A 18 7.239 -0.944 -0.431 1.00 0.00 H new ATOM 237 N LYS A 19 8.733 -4.405 -1.393 1.00 0.00 N ATOM 238 CA LYS A 19 8.019 -5.665 -1.560 1.00 0.00 C ATOM 239 C LYS A 19 6.833 -5.750 -0.603 1.00 0.00 C ATOM 240 O LYS A 19 6.549 -6.809 -0.043 1.00 0.00 O ATOM 241 CB LYS A 19 8.964 -6.846 -1.324 1.00 0.00 C ATOM 242 CG LYS A 19 9.931 -7.089 -2.469 1.00 0.00 C ATOM 243 CD LYS A 19 11.047 -6.058 -2.485 1.00 0.00 C ATOM 244 CE LYS A 19 12.000 -6.287 -3.648 1.00 0.00 C ATOM 245 NZ LYS A 19 13.036 -7.307 -3.323 1.00 0.00 N ATOM 0 H LYS A 19 8.991 -3.947 -2.267 1.00 0.00 H new ATOM 0 HA LYS A 19 7.642 -5.707 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.532 -6.669 -0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.372 -7.747 -1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.358 -8.088 -2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.391 -7.057 -3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.619 -5.058 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.599 -6.103 -1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.435 -6.609 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.485 -5.347 -3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.666 -7.435 -4.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.592 -6.988 -2.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.574 -8.211 -3.097 1.00 0.00 H new ATOM 259 N LYS A 20 6.144 -4.629 -0.421 1.00 0.00 N ATOM 260 CA LYS A 20 4.988 -4.576 0.465 1.00 0.00 C ATOM 261 C LYS A 20 3.689 -4.622 -0.333 1.00 0.00 C ATOM 262 O LYS A 20 3.650 -4.232 -1.500 1.00 0.00 O ATOM 263 CB LYS A 20 5.030 -3.306 1.318 1.00 0.00 C ATOM 264 CG LYS A 20 4.032 -3.308 2.462 1.00 0.00 C ATOM 265 CD LYS A 20 4.611 -3.961 3.706 1.00 0.00 C ATOM 266 CE LYS A 20 4.071 -3.320 4.975 1.00 0.00 C ATOM 267 NZ LYS A 20 4.293 -4.181 6.170 1.00 0.00 N ATOM 0 H LYS A 20 6.367 -3.744 -0.876 1.00 0.00 H new ATOM 0 HA LYS A 20 5.023 -5.447 1.120 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.034 -3.184 1.724 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.837 -2.444 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.738 -2.284 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.130 -3.839 2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.372 -5.025 3.704 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.698 -3.878 3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.554 -2.355 5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.004 -3.128 4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.911 -3.709 7.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.811 -5.093 6.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.312 -4.344 6.296 1.00 0.00 H new ATOM 281 N THR A 21 2.624 -5.100 0.305 1.00 0.00 N ATOM 282 CA THR A 21 1.324 -5.197 -0.345 1.00 0.00 C ATOM 283 C THR A 21 0.218 -4.659 0.556 1.00 0.00 C ATOM 284 O THR A 21 0.427 -4.438 1.749 1.00 0.00 O ATOM 285 CB THR A 21 0.994 -6.652 -0.729 1.00 0.00 C ATOM 286 OG1 THR A 21 0.959 -7.473 0.443 1.00 0.00 O ATOM 287 CG2 THR A 21 2.024 -7.199 -1.707 1.00 0.00 C ATOM 0 H THR A 21 2.638 -5.426 1.271 1.00 0.00 H new ATOM 0 HA THR A 21 1.378 -4.593 -1.251 1.00 0.00 H new ATOM 0 HB THR A 21 0.016 -6.665 -1.209 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.747 -8.396 0.190 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.771 -8.228 -1.964 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.028 -6.589 -2.611 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.012 -7.172 -1.248 1.00 0.00 H new ATOM 295 N PHE A 22 -0.961 -4.451 -0.022 1.00 0.00 N ATOM 296 CA PHE A 22 -2.101 -3.938 0.730 1.00 0.00 C ATOM 297 C PHE A 22 -3.415 -4.402 0.109 1.00 0.00 C ATOM 298 O PHE A 22 -3.659 -4.199 -1.081 1.00 0.00 O ATOM 299 CB PHE A 22 -2.059 -2.409 0.780 1.00 0.00 C ATOM 300 CG PHE A 22 -0.773 -1.862 1.330 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.321 -1.667 0.504 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.659 -1.544 2.674 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.506 -1.163 1.007 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.523 -1.039 3.182 1.00 0.00 C ATOM 305 CZ PHE A 22 1.607 -0.850 2.348 1.00 0.00 C ATOM 0 H PHE A 22 -1.152 -4.630 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.041 -4.330 1.745 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.211 -2.016 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.888 -2.051 1.391 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.248 -1.911 -0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.503 -1.692 3.332 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.352 -1.014 0.352 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.599 -0.792 4.231 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.532 -0.458 2.744 1.00 0.00 H new ATOM 315 N THR A 23 -4.259 -5.028 0.923 1.00 0.00 N ATOM 316 CA THR A 23 -5.547 -5.523 0.455 1.00 0.00 C ATOM 317 C THR A 23 -6.206 -4.530 -0.494 1.00 0.00 C ATOM 318 O THR A 23 -6.941 -4.919 -1.402 1.00 0.00 O ATOM 319 CB THR A 23 -6.502 -5.804 1.631 1.00 0.00 C ATOM 320 OG1 THR A 23 -7.759 -6.280 1.138 1.00 0.00 O ATOM 321 CG2 THR A 23 -6.720 -4.548 2.462 1.00 0.00 C ATOM 0 H THR A 23 -4.073 -5.204 1.910 1.00 0.00 H new ATOM 0 HA THR A 23 -5.353 -6.455 -0.076 1.00 0.00 H new ATOM 0 HB THR A 23 -6.049 -6.566 2.265 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.360 -6.458 1.892 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.397 -4.770 3.286 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.765 -4.204 2.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.154 -3.768 1.836 1.00 0.00 H new ATOM 329 N GLN A 24 -5.938 -3.246 -0.280 1.00 0.00 N ATOM 330 CA GLN A 24 -6.506 -2.196 -1.118 1.00 0.00 C ATOM 331 C GLN A 24 -5.406 -1.380 -1.788 1.00 0.00 C ATOM 332 O GLN A 24 -4.342 -1.161 -1.209 1.00 0.00 O ATOM 333 CB GLN A 24 -7.403 -1.279 -0.285 1.00 0.00 C ATOM 334 CG GLN A 24 -8.604 -1.989 0.320 1.00 0.00 C ATOM 335 CD GLN A 24 -9.528 -1.043 1.062 1.00 0.00 C ATOM 336 OE1 GLN A 24 -9.077 -0.115 1.733 1.00 0.00 O ATOM 337 NE2 GLN A 24 -10.830 -1.274 0.944 1.00 0.00 N ATOM 0 H GLN A 24 -5.331 -2.907 0.467 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.105 -2.670 -1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.812 -0.836 0.516 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.754 -0.460 -0.913 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.162 -2.490 -0.471 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.257 -2.763 1.004 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.160 -2.055 0.377 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.500 -0.670 1.420 1.00 0.00 H new ATOM 346 N SER A 25 -5.670 -0.931 -3.011 1.00 0.00 N ATOM 347 CA SER A 25 -4.701 -0.142 -3.761 1.00 0.00 C ATOM 348 C SER A 25 -4.424 1.186 -3.062 1.00 0.00 C ATOM 349 O SER A 25 -3.271 1.586 -2.900 1.00 0.00 O ATOM 350 CB SER A 25 -5.209 0.113 -5.182 1.00 0.00 C ATOM 351 OG SER A 25 -6.501 0.695 -5.164 1.00 0.00 O ATOM 0 H SER A 25 -6.547 -1.100 -3.503 1.00 0.00 H new ATOM 0 HA SER A 25 -3.771 -0.707 -3.811 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.517 0.772 -5.706 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.237 -0.825 -5.736 1.00 0.00 H new ATOM 0 HG SER A 25 -6.803 0.850 -6.083 1.00 0.00 H new ATOM 357 N SER A 26 -5.490 1.865 -2.651 1.00 0.00 N ATOM 358 CA SER A 26 -5.364 3.149 -1.973 1.00 0.00 C ATOM 359 C SER A 26 -4.248 3.107 -0.933 1.00 0.00 C ATOM 360 O SER A 26 -3.467 4.050 -0.806 1.00 0.00 O ATOM 361 CB SER A 26 -6.686 3.529 -1.304 1.00 0.00 C ATOM 362 OG SER A 26 -7.028 2.603 -0.288 1.00 0.00 O ATOM 0 H SER A 26 -6.451 1.547 -2.776 1.00 0.00 H new ATOM 0 HA SER A 26 -5.113 3.903 -2.719 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.607 4.529 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.479 3.563 -2.051 1.00 0.00 H new ATOM 0 HG SER A 26 -7.876 2.869 0.125 1.00 0.00 H new ATOM 368 N SER A 27 -4.181 2.007 -0.191 1.00 0.00 N ATOM 369 CA SER A 27 -3.164 1.842 0.841 1.00 0.00 C ATOM 370 C SER A 27 -1.764 1.887 0.236 1.00 0.00 C ATOM 371 O SER A 27 -0.865 2.540 0.770 1.00 0.00 O ATOM 372 CB SER A 27 -3.369 0.519 1.582 1.00 0.00 C ATOM 373 OG SER A 27 -4.292 0.669 2.647 1.00 0.00 O ATOM 0 H SER A 27 -4.819 1.217 -0.285 1.00 0.00 H new ATOM 0 HA SER A 27 -3.262 2.666 1.548 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.731 -0.239 0.887 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.414 0.165 1.971 1.00 0.00 H new ATOM 0 HG SER A 27 -4.407 -0.190 3.104 1.00 0.00 H new ATOM 379 N LEU A 28 -1.586 1.190 -0.880 1.00 0.00 N ATOM 380 CA LEU A 28 -0.295 1.150 -1.560 1.00 0.00 C ATOM 381 C LEU A 28 0.048 2.511 -2.157 1.00 0.00 C ATOM 382 O LEU A 28 1.106 3.076 -1.876 1.00 0.00 O ATOM 383 CB LEU A 28 -0.308 0.086 -2.659 1.00 0.00 C ATOM 384 CG LEU A 28 0.861 0.124 -3.643 1.00 0.00 C ATOM 385 CD1 LEU A 28 2.181 -0.065 -2.913 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.687 -0.938 -4.719 1.00 0.00 C ATOM 0 H LEU A 28 -2.319 0.645 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 28 0.468 0.894 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.327 -0.896 -2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.235 0.186 -3.223 1.00 0.00 H new ATOM 0 HG LEU A 28 0.874 1.102 -4.124 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.001 -0.035 -3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.310 0.733 -2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.180 -1.028 -2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.528 -0.896 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.647 -1.923 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.240 -0.756 -5.263 1.00 0.00 H new ATOM 398 N THR A 29 -0.853 3.034 -2.982 1.00 0.00 N ATOM 399 CA THR A 29 -0.647 4.328 -3.619 1.00 0.00 C ATOM 400 C THR A 29 -0.182 5.370 -2.608 1.00 0.00 C ATOM 401 O THR A 29 0.918 5.911 -2.718 1.00 0.00 O ATOM 402 CB THR A 29 -1.933 4.830 -4.302 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.360 3.889 -5.293 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.707 6.189 -4.949 1.00 0.00 C ATOM 0 H THR A 29 -1.734 2.580 -3.225 1.00 0.00 H new ATOM 0 HA THR A 29 0.126 4.188 -4.375 1.00 0.00 H new ATOM 0 HB THR A 29 -2.707 4.932 -3.541 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.179 4.214 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.629 6.523 -5.425 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.410 6.910 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.920 6.109 -5.699 1.00 0.00 H new ATOM 412 N VAL A 30 -1.028 5.648 -1.620 1.00 0.00 N ATOM 413 CA VAL A 30 -0.703 6.625 -0.588 1.00 0.00 C ATOM 414 C VAL A 30 0.609 6.276 0.105 1.00 0.00 C ATOM 415 O VAL A 30 1.272 7.143 0.676 1.00 0.00 O ATOM 416 CB VAL A 30 -1.820 6.717 0.469 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.906 5.427 1.270 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.590 7.909 1.385 1.00 0.00 C ATOM 0 H VAL A 30 -1.943 5.210 -1.513 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.603 7.590 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.771 6.861 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.701 5.511 2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.123 4.596 0.599 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.957 5.248 1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.389 7.958 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.631 7.799 1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.585 8.826 0.795 1.00 0.00 H new ATOM 428 N HIS A 31 0.980 5.001 0.051 1.00 0.00 N ATOM 429 CA HIS A 31 2.215 4.537 0.673 1.00 0.00 C ATOM 430 C HIS A 31 3.406 4.757 -0.254 1.00 0.00 C ATOM 431 O HIS A 31 4.536 4.928 0.203 1.00 0.00 O ATOM 432 CB HIS A 31 2.102 3.055 1.035 1.00 0.00 C ATOM 433 CG HIS A 31 3.404 2.318 0.953 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.442 2.523 1.837 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.832 1.372 0.085 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.453 1.736 1.516 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.108 1.027 0.456 1.00 0.00 N ATOM 0 H HIS A 31 0.443 4.271 -0.417 1.00 0.00 H new ATOM 0 HA HIS A 31 2.374 5.115 1.583 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.706 2.966 2.047 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.382 2.580 0.368 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.431 3.180 2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.274 0.964 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.400 1.681 2.032 1.00 0.00 H new ATOM 445 N GLN A 32 3.145 4.750 -1.557 1.00 0.00 N ATOM 446 CA GLN A 32 4.196 4.948 -2.548 1.00 0.00 C ATOM 447 C GLN A 32 4.785 6.351 -2.444 1.00 0.00 C ATOM 448 O GLN A 32 5.992 6.541 -2.596 1.00 0.00 O ATOM 449 CB GLN A 32 3.649 4.715 -3.957 1.00 0.00 C ATOM 450 CG GLN A 32 4.686 4.180 -4.932 1.00 0.00 C ATOM 451 CD GLN A 32 5.089 2.750 -4.629 1.00 0.00 C ATOM 452 OE1 GLN A 32 6.269 2.452 -4.441 1.00 0.00 O ATOM 453 NE2 GLN A 32 4.108 1.856 -4.579 1.00 0.00 N ATOM 0 H GLN A 32 2.215 4.609 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 32 4.988 4.226 -2.350 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.817 4.013 -3.903 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.250 5.653 -4.343 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.288 4.234 -5.945 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.570 4.817 -4.902 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.144 2.147 -4.741 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.319 0.878 -4.378 1.00 0.00 H new ATOM 462 N ARG A 33 3.925 7.331 -2.184 1.00 0.00 N ATOM 463 CA ARG A 33 4.361 8.717 -2.062 1.00 0.00 C ATOM 464 C ARG A 33 5.577 8.826 -1.147 1.00 0.00 C ATOM 465 O ARG A 33 6.362 9.768 -1.252 1.00 0.00 O ATOM 466 CB ARG A 33 3.223 9.585 -1.522 1.00 0.00 C ATOM 467 CG ARG A 33 3.018 9.456 -0.021 1.00 0.00 C ATOM 468 CD ARG A 33 1.711 10.097 0.420 1.00 0.00 C ATOM 469 NE ARG A 33 1.882 11.504 0.770 1.00 0.00 N ATOM 470 CZ ARG A 33 0.898 12.396 0.732 1.00 0.00 C ATOM 471 NH1 ARG A 33 -0.321 12.027 0.362 1.00 0.00 N ATOM 472 NH2 ARG A 33 1.132 13.659 1.065 1.00 0.00 N ATOM 0 H ARG A 33 2.923 7.191 -2.054 1.00 0.00 H new ATOM 0 HA ARG A 33 4.642 9.073 -3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.427 10.628 -1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.298 9.314 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.020 8.402 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.850 9.926 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.976 10.009 -0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.313 9.556 1.278 1.00 0.00 H new ATOM 0 HE ARG A 33 2.808 11.820 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.504 11.057 0.106 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.075 12.713 0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.068 13.946 1.351 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.376 14.343 1.035 1.00 0.00 H new ATOM 486 N ILE A 34 5.724 7.857 -0.249 1.00 0.00 N ATOM 487 CA ILE A 34 6.844 7.844 0.683 1.00 0.00 C ATOM 488 C ILE A 34 8.164 7.617 -0.046 1.00 0.00 C ATOM 489 O ILE A 34 9.146 8.322 0.191 1.00 0.00 O ATOM 490 CB ILE A 34 6.670 6.754 1.757 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.627 7.187 2.790 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.001 6.459 2.433 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.218 6.760 2.440 1.00 0.00 C ATOM 0 H ILE A 34 5.081 7.071 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 34 6.862 8.820 1.167 1.00 0.00 H new ATOM 0 HB ILE A 34 6.319 5.842 1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.894 6.770 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.655 8.272 2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.862 5.687 3.189 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.718 6.113 1.689 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.378 7.366 2.906 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.532 7.100 3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.932 7.198 1.484 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.174 5.673 2.368 1.00 0.00 H new ATOM 505 N HIS A 35 8.180 6.630 -0.935 1.00 0.00 N ATOM 506 CA HIS A 35 9.380 6.312 -1.702 1.00 0.00 C ATOM 507 C HIS A 35 9.687 7.412 -2.713 1.00 0.00 C ATOM 508 O HIS A 35 10.849 7.730 -2.968 1.00 0.00 O ATOM 509 CB HIS A 35 9.210 4.974 -2.423 1.00 0.00 C ATOM 510 CG HIS A 35 8.749 3.865 -1.528 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.465 3.438 -0.429 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.636 3.096 -1.572 1.00 0.00 C ATOM 513 CE1 HIS A 35 8.813 2.453 0.162 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.700 2.226 -0.511 1.00 0.00 N ATOM 0 H HIS A 35 7.377 6.037 -1.143 1.00 0.00 H new ATOM 0 HA HIS A 35 10.216 6.239 -1.007 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.493 5.097 -3.235 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.160 4.692 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.845 3.155 -2.305 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.136 1.923 1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.001 1.520 -0.281 1.00 0.00 H new ATOM 522 N THR A 36 8.637 7.991 -3.287 1.00 0.00 N ATOM 523 CA THR A 36 8.794 9.055 -4.271 1.00 0.00 C ATOM 524 C THR A 36 9.345 10.322 -3.628 1.00 0.00 C ATOM 525 O THR A 36 10.168 11.022 -4.217 1.00 0.00 O ATOM 526 CB THR A 36 7.457 9.383 -4.963 1.00 0.00 C ATOM 527 OG1 THR A 36 6.557 9.985 -4.027 1.00 0.00 O ATOM 528 CG2 THR A 36 6.827 8.126 -5.544 1.00 0.00 C ATOM 0 H THR A 36 7.669 7.741 -3.087 1.00 0.00 H new ATOM 0 HA THR A 36 9.501 8.693 -5.017 1.00 0.00 H new ATOM 0 HB THR A 36 7.655 10.081 -5.777 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.853 9.786 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.884 8.382 -6.028 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.503 7.686 -6.277 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.642 7.409 -4.744 1.00 0.00 H new