USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 175:sc= -0.474 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= -0.0889 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.0822 K(o=-8.3,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.61! C(o=-8.3!,f=-14!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.17) USER MOD Single : A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0925) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0947 USER MOD Single : A 27 HIS : no HD1:sc= -0.377 X(o=-0.38,f=-0.0082) USER MOD Single : A 29 ASN : amide:sc= 0.005 X(o=0.005,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.16 K(o=-1.2,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.044 4.755 -4.664 1.00 0.00 N ATOM 103 CA LYS A 11 3.786 5.239 -3.313 1.00 0.00 C ATOM 104 C LYS A 11 4.987 4.991 -2.407 1.00 0.00 C ATOM 105 O LYS A 11 5.698 3.994 -2.537 1.00 0.00 O ATOM 106 CB LYS A 11 2.545 4.556 -2.733 1.00 0.00 C ATOM 107 CG LYS A 11 1.293 4.757 -3.569 1.00 0.00 C ATOM 108 CD LYS A 11 1.329 6.078 -4.319 1.00 0.00 C ATOM 109 CE LYS A 11 -0.043 6.450 -4.859 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.011 7.728 -5.622 1.00 0.00 N ATOM 0 HA LYS A 11 3.610 6.313 -3.366 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.740 3.488 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.366 4.939 -1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.194 3.937 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.415 4.728 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.685 6.865 -3.655 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.039 6.011 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.408 5.651 -5.504 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.747 6.539 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.965 7.947 -5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.313 8.496 -5.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.641 7.636 -6.427 1.00 0.00 H new ATOM 124 N PRO A 12 5.220 5.917 -1.464 1.00 0.00 N ATOM 125 CA PRO A 12 6.334 5.818 -0.517 1.00 0.00 C ATOM 126 C PRO A 12 6.136 4.696 0.496 1.00 0.00 C ATOM 127 O PRO A 12 7.083 3.996 0.854 1.00 0.00 O ATOM 128 CB PRO A 12 6.323 7.179 0.185 1.00 0.00 C ATOM 129 CG PRO A 12 4.918 7.657 0.063 1.00 0.00 C ATOM 130 CD PRO A 12 4.413 7.130 -1.251 1.00 0.00 C ATOM 0 HA PRO A 12 7.275 5.587 -1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.621 7.088 1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.019 7.873 -0.286 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.309 7.292 0.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.873 8.746 0.090 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.348 6.902 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.554 7.853 -2.055 1.00 0.00 H new ATOM 138 N TYR A 13 4.900 4.529 0.953 1.00 0.00 N ATOM 139 CA TYR A 13 4.579 3.492 1.927 1.00 0.00 C ATOM 140 C TYR A 13 3.943 2.284 1.246 1.00 0.00 C ATOM 141 O TYR A 13 3.366 2.399 0.164 1.00 0.00 O ATOM 142 CB TYR A 13 3.635 4.043 2.998 1.00 0.00 C ATOM 143 CG TYR A 13 4.090 5.360 3.585 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.960 5.396 4.668 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.649 6.567 3.058 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.377 6.597 5.209 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.062 7.772 3.592 1.00 0.00 C ATOM 148 CZ TYR A 13 4.926 7.782 4.667 1.00 0.00 C ATOM 149 OH TYR A 13 5.339 8.981 5.202 1.00 0.00 O ATOM 0 H TYR A 13 4.104 5.098 0.665 1.00 0.00 H new ATOM 0 HA TYR A 13 5.508 3.173 2.400 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.643 4.171 2.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.541 3.310 3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.316 4.470 5.094 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.972 6.563 2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.052 6.608 6.052 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.710 8.702 3.170 1.00 0.00 H new ATOM 0 HH TYR A 13 4.931 9.720 4.704 1.00 0.00 H new ATOM 159 N SER A 14 4.052 1.125 1.888 1.00 0.00 N ATOM 160 CA SER A 14 3.491 -0.106 1.344 1.00 0.00 C ATOM 161 C SER A 14 3.525 -1.224 2.382 1.00 0.00 C ATOM 162 O SER A 14 4.406 -1.262 3.242 1.00 0.00 O ATOM 163 CB SER A 14 4.262 -0.534 0.093 1.00 0.00 C ATOM 164 OG SER A 14 5.611 -0.837 0.404 1.00 0.00 O ATOM 0 H SER A 14 4.524 1.013 2.785 1.00 0.00 H new ATOM 0 HA SER A 14 2.452 0.086 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.783 -1.406 -0.352 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.227 0.263 -0.650 1.00 0.00 H new ATOM 0 HG SER A 14 6.081 -1.109 -0.411 1.00 0.00 H new ATOM 170 N CYS A 15 2.559 -2.132 2.296 1.00 0.00 N ATOM 171 CA CYS A 15 2.475 -3.250 3.227 1.00 0.00 C ATOM 172 C CYS A 15 3.126 -4.498 2.638 1.00 0.00 C ATOM 173 O CYS A 15 3.109 -4.706 1.425 1.00 0.00 O ATOM 174 CB CYS A 15 1.014 -3.541 3.579 1.00 0.00 C ATOM 175 SG CYS A 15 0.753 -5.142 4.407 1.00 0.00 S ATOM 0 H CYS A 15 1.823 -2.115 1.590 1.00 0.00 H new ATOM 0 HA CYS A 15 3.012 -2.975 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.642 -2.745 4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.419 -3.515 2.666 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.493 -5.250 4.761 1.00 0.00 H new ATOM 180 N ASN A 16 3.698 -5.327 3.505 1.00 0.00 N ATOM 181 CA ASN A 16 4.354 -6.555 3.071 1.00 0.00 C ATOM 182 C ASN A 16 3.526 -7.778 3.451 1.00 0.00 C ATOM 183 O ASN A 16 3.629 -8.831 2.822 1.00 0.00 O ATOM 184 CB ASN A 16 5.750 -6.657 3.689 1.00 0.00 C ATOM 185 CG ASN A 16 5.770 -6.233 5.145 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.450 -7.018 6.037 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.148 -4.984 5.392 1.00 0.00 N ATOM 0 H ASN A 16 3.720 -5.171 4.513 1.00 0.00 H new ATOM 0 HA ASN A 16 4.446 -6.525 1.985 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.106 -7.684 3.608 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.442 -6.034 3.122 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.181 -4.642 6.352 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.405 -4.367 4.621 1.00 0.00 H new ATOM 194 N VAL A 17 2.703 -7.631 4.485 1.00 0.00 N ATOM 195 CA VAL A 17 1.856 -8.723 4.949 1.00 0.00 C ATOM 196 C VAL A 17 0.990 -9.265 3.817 1.00 0.00 C ATOM 197 O VAL A 17 1.015 -10.459 3.519 1.00 0.00 O ATOM 198 CB VAL A 17 0.945 -8.274 6.107 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.072 -9.427 6.578 1.00 0.00 C ATOM 200 CG2 VAL A 17 1.778 -7.722 7.255 1.00 0.00 C ATOM 0 H VAL A 17 2.605 -6.766 5.017 1.00 0.00 H new ATOM 0 HA VAL A 17 2.521 -9.510 5.304 1.00 0.00 H new ATOM 0 HB VAL A 17 0.292 -7.480 5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.565 -9.091 7.396 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.550 -9.773 5.753 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.705 -10.245 6.923 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.119 -7.409 8.065 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.456 -8.495 7.617 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.356 -6.866 6.906 1.00 0.00 H new ATOM 210 N CYS A 18 0.224 -8.379 3.190 1.00 0.00 N ATOM 211 CA CYS A 18 -0.651 -8.767 2.090 1.00 0.00 C ATOM 212 C CYS A 18 -0.145 -8.201 0.767 1.00 0.00 C ATOM 213 O CYS A 18 -0.246 -8.847 -0.276 1.00 0.00 O ATOM 214 CB CYS A 18 -2.079 -8.283 2.352 1.00 0.00 C ATOM 215 SG CYS A 18 -2.261 -6.471 2.357 1.00 0.00 S ATOM 0 H CYS A 18 0.191 -7.387 3.425 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.650 -9.855 2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.738 -8.701 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.413 -8.674 3.313 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.284 -5.939 3.030 1.00 0.00 H new ATOM 220 N GLY A 19 0.400 -6.989 0.817 1.00 0.00 N ATOM 221 CA GLY A 19 0.914 -6.356 -0.383 1.00 0.00 C ATOM 222 C GLY A 19 0.064 -5.183 -0.829 1.00 0.00 C ATOM 223 O GLY A 19 -0.573 -5.231 -1.882 1.00 0.00 O ATOM 0 H GLY A 19 0.495 -6.434 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.933 -6.014 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.963 -7.092 -1.186 1.00 0.00 H new ATOM 227 N LYS A 20 0.052 -4.124 -0.026 1.00 0.00 N ATOM 228 CA LYS A 20 -0.726 -2.932 -0.342 1.00 0.00 C ATOM 229 C LYS A 20 0.180 -1.714 -0.489 1.00 0.00 C ATOM 230 O LYS A 20 1.392 -1.803 -0.295 1.00 0.00 O ATOM 231 CB LYS A 20 -1.771 -2.676 0.747 1.00 0.00 C ATOM 232 CG LYS A 20 -2.961 -1.864 0.268 1.00 0.00 C ATOM 233 CD LYS A 20 -4.220 -2.208 1.047 1.00 0.00 C ATOM 234 CE LYS A 20 -5.460 -1.625 0.387 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.348 -0.152 0.198 1.00 0.00 N ATOM 0 H LYS A 20 0.573 -4.067 0.849 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.234 -3.101 -1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.125 -3.633 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.297 -2.155 1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.744 -0.801 0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.126 -2.050 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.320 -3.291 1.119 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.135 -1.827 2.065 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.616 -2.104 -0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.335 -1.847 0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.277 0.236 -0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.024 0.288 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.664 0.050 -0.559 1.00 0.00 H new ATOM 249 N ALA A 21 -0.416 -0.577 -0.832 1.00 0.00 N ATOM 250 CA ALA A 21 0.337 0.660 -1.000 1.00 0.00 C ATOM 251 C ALA A 21 -0.428 1.851 -0.433 1.00 0.00 C ATOM 252 O ALA A 21 -1.654 1.917 -0.530 1.00 0.00 O ATOM 253 CB ALA A 21 0.657 0.887 -2.471 1.00 0.00 C ATOM 0 H ALA A 21 -1.418 -0.487 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 21 1.271 0.566 -0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.219 1.814 -2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.252 0.054 -2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.271 0.955 -3.039 1.00 0.00 H new ATOM 259 N PHE A 22 0.302 2.790 0.159 1.00 0.00 N ATOM 260 CA PHE A 22 -0.309 3.978 0.743 1.00 0.00 C ATOM 261 C PHE A 22 0.550 5.213 0.486 1.00 0.00 C ATOM 262 O PHE A 22 1.772 5.121 0.370 1.00 0.00 O ATOM 263 CB PHE A 22 -0.510 3.787 2.248 1.00 0.00 C ATOM 264 CG PHE A 22 -1.277 2.544 2.597 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.630 1.324 2.713 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.645 2.595 2.809 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.334 0.178 3.034 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.354 1.452 3.130 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.697 0.243 3.243 1.00 0.00 C ATOM 0 H PHE A 22 1.317 2.751 0.247 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.280 4.127 0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.464 3.752 2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.036 4.653 2.649 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.436 1.268 2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.164 3.538 2.723 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.818 -0.767 3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.420 1.505 3.292 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.249 -0.651 3.495 1.00 0.00 H new ATOM 279 N VAL A 23 -0.099 6.370 0.398 1.00 0.00 N ATOM 280 CA VAL A 23 0.603 7.624 0.155 1.00 0.00 C ATOM 281 C VAL A 23 1.195 8.181 1.445 1.00 0.00 C ATOM 282 O VAL A 23 2.311 8.702 1.455 1.00 0.00 O ATOM 283 CB VAL A 23 -0.331 8.679 -0.466 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.408 9.993 -0.671 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.909 8.172 -1.779 1.00 0.00 C ATOM 0 H VAL A 23 -1.110 6.464 0.491 1.00 0.00 H new ATOM 0 HA VAL A 23 1.408 7.405 -0.546 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.157 8.858 0.223 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.268 10.726 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.768 10.362 0.290 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.255 9.834 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.567 8.930 -2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.098 7.963 -2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.477 7.259 -1.598 1.00 0.00 H new ATOM 295 N LEU A 24 0.440 8.068 2.533 1.00 0.00 N ATOM 296 CA LEU A 24 0.890 8.560 3.830 1.00 0.00 C ATOM 297 C LEU A 24 1.147 7.403 4.791 1.00 0.00 C ATOM 298 O LEU A 24 0.773 6.263 4.520 1.00 0.00 O ATOM 299 CB LEU A 24 -0.150 9.511 4.425 1.00 0.00 C ATOM 300 CG LEU A 24 -0.679 10.598 3.489 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.906 11.267 4.088 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.405 11.627 3.201 1.00 0.00 C ATOM 0 H LEU A 24 -0.486 7.640 2.542 1.00 0.00 H new ATOM 0 HA LEU A 24 1.825 9.100 3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.995 8.919 4.776 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.287 9.994 5.299 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.968 10.131 2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.269 12.038 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.687 10.523 4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.643 11.721 5.044 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.011 12.393 2.533 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.725 12.089 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.256 11.136 2.728 1.00 0.00 H new ATOM 314 N SER A 25 1.787 7.707 5.916 1.00 0.00 N ATOM 315 CA SER A 25 2.096 6.693 6.917 1.00 0.00 C ATOM 316 C SER A 25 0.857 6.344 7.737 1.00 0.00 C ATOM 317 O SER A 25 0.585 5.174 8.003 1.00 0.00 O ATOM 318 CB SER A 25 3.212 7.182 7.842 1.00 0.00 C ATOM 319 OG SER A 25 2.762 8.242 8.668 1.00 0.00 O ATOM 0 H SER A 25 2.101 8.647 6.157 1.00 0.00 H new ATOM 0 HA SER A 25 2.432 5.796 6.397 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.562 6.357 8.462 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.062 7.516 7.247 1.00 0.00 H new ATOM 0 HG SER A 25 3.493 8.536 9.251 1.00 0.00 H new ATOM 325 N ALA A 26 0.111 7.369 8.135 1.00 0.00 N ATOM 326 CA ALA A 26 -1.100 7.172 8.923 1.00 0.00 C ATOM 327 C ALA A 26 -2.033 6.168 8.254 1.00 0.00 C ATOM 328 O ALA A 26 -2.638 5.328 8.920 1.00 0.00 O ATOM 329 CB ALA A 26 -1.814 8.499 9.134 1.00 0.00 C ATOM 0 H ALA A 26 0.324 8.344 7.925 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.811 6.769 9.894 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.716 8.337 9.724 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.154 9.187 9.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.084 8.925 8.168 1.00 0.00 H new ATOM 335 N HIS A 27 -2.145 6.261 6.932 1.00 0.00 N ATOM 336 CA HIS A 27 -3.006 5.361 6.173 1.00 0.00 C ATOM 337 C HIS A 27 -2.532 3.916 6.306 1.00 0.00 C ATOM 338 O HIS A 27 -3.334 3.006 6.521 1.00 0.00 O ATOM 339 CB HIS A 27 -3.031 5.768 4.700 1.00 0.00 C ATOM 340 CG HIS A 27 -3.858 6.987 4.429 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.680 7.786 3.320 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.874 7.542 5.132 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.549 8.781 3.352 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.286 8.655 4.442 1.00 0.00 N ATOM 0 H HIS A 27 -1.651 6.950 6.365 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.015 5.433 6.579 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.010 5.950 4.365 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.418 4.938 4.109 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.284 7.177 6.062 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.641 9.564 2.614 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.039 9.283 4.725 1.00 0.00 H new ATOM 352 N LEU A 28 -1.226 3.713 6.176 1.00 0.00 N ATOM 353 CA LEU A 28 -0.645 2.379 6.281 1.00 0.00 C ATOM 354 C LEU A 28 -0.875 1.793 7.670 1.00 0.00 C ATOM 355 O LEU A 28 -1.264 0.634 7.809 1.00 0.00 O ATOM 356 CB LEU A 28 0.854 2.428 5.977 1.00 0.00 C ATOM 357 CG LEU A 28 1.631 1.134 6.220 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.206 0.063 5.228 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.129 1.386 6.127 1.00 0.00 C ATOM 0 H LEU A 28 -0.549 4.455 5.998 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.137 1.737 5.550 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.983 2.715 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.302 3.216 6.583 1.00 0.00 H new ATOM 0 HG LEU A 28 1.404 0.779 7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.769 -0.851 5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.141 -0.137 5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.403 0.408 4.213 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.666 0.454 6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.373 1.764 5.134 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.422 2.120 6.877 1.00 0.00 H new ATOM 371 N ASN A 29 -0.632 2.602 8.696 1.00 0.00 N ATOM 372 CA ASN A 29 -0.814 2.164 10.075 1.00 0.00 C ATOM 373 C ASN A 29 -2.191 1.534 10.268 1.00 0.00 C ATOM 374 O ASN A 29 -2.304 0.397 10.725 1.00 0.00 O ATOM 375 CB ASN A 29 -0.642 3.344 11.034 1.00 0.00 C ATOM 376 CG ASN A 29 0.813 3.601 11.378 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.453 2.797 12.056 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.341 4.726 10.911 1.00 0.00 N ATOM 0 H ASN A 29 -0.309 3.564 8.598 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.056 1.413 10.295 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.070 4.240 10.584 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.200 3.149 11.950 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.315 4.953 11.110 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.772 5.363 10.353 1.00 0.00 H new ATOM 385 N GLN A 30 -3.232 2.282 9.917 1.00 0.00 N ATOM 386 CA GLN A 30 -4.600 1.796 10.052 1.00 0.00 C ATOM 387 C GLN A 30 -4.762 0.432 9.390 1.00 0.00 C ATOM 388 O GLN A 30 -5.382 -0.472 9.950 1.00 0.00 O ATOM 389 CB GLN A 30 -5.581 2.795 9.435 1.00 0.00 C ATOM 390 CG GLN A 30 -6.075 3.847 10.416 1.00 0.00 C ATOM 391 CD GLN A 30 -4.949 4.478 11.211 1.00 0.00 C ATOM 392 OE1 GLN A 30 -4.340 5.456 10.778 1.00 0.00 O ATOM 393 NE2 GLN A 30 -4.666 3.920 12.382 1.00 0.00 N ATOM 0 H GLN A 30 -3.154 3.226 9.538 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.818 1.691 11.115 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.099 3.293 8.594 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.437 2.252 9.036 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.610 4.625 9.870 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.789 3.391 11.103 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.197 3.110 12.702 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.918 4.301 12.961 1.00 0.00 H new ATOM 402 N HIS A 31 -4.200 0.290 8.193 1.00 0.00 N ATOM 403 CA HIS A 31 -4.282 -0.965 7.454 1.00 0.00 C ATOM 404 C HIS A 31 -3.713 -2.117 8.276 1.00 0.00 C ATOM 405 O HIS A 31 -4.336 -3.173 8.399 1.00 0.00 O ATOM 406 CB HIS A 31 -3.530 -0.850 6.128 1.00 0.00 C ATOM 407 CG HIS A 31 -3.295 -2.168 5.456 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.293 -2.880 4.826 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.166 -2.902 5.318 1.00 0.00 C ATOM 410 CE1 HIS A 31 -3.789 -3.996 4.330 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.500 -4.033 4.614 1.00 0.00 N ATOM 0 H HIS A 31 -3.683 1.028 7.715 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.333 -1.171 7.251 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.094 -0.204 5.455 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.570 -0.366 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.268 -2.590 4.754 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.186 -2.646 5.692 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.338 -4.750 3.785 1.00 0.00 H new ATOM 419 N LEU A 32 -2.527 -1.909 8.837 1.00 0.00 N ATOM 420 CA LEU A 32 -1.873 -2.931 9.647 1.00 0.00 C ATOM 421 C LEU A 32 -2.863 -3.578 10.610 1.00 0.00 C ATOM 422 O LEU A 32 -2.706 -4.739 10.990 1.00 0.00 O ATOM 423 CB LEU A 32 -0.708 -2.322 10.429 1.00 0.00 C ATOM 424 CG LEU A 32 0.452 -1.780 9.592 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.418 -0.994 10.465 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.175 -2.917 8.884 1.00 0.00 C ATOM 0 H LEU A 32 -1.998 -1.042 8.746 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.490 -3.701 8.977 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.095 -1.511 11.045 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.317 -3.080 11.108 1.00 0.00 H new ATOM 0 HG LEU A 32 0.047 -1.107 8.836 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.237 -0.616 9.853 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.893 -0.157 10.926 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.817 -1.645 11.243 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.997 -2.513 8.293 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.568 -3.615 9.624 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.478 -3.438 8.228 1.00 0.00 H new ATOM 438 N ARG A 33 -3.884 -2.822 10.998 1.00 0.00 N ATOM 439 CA ARG A 33 -4.901 -3.322 11.915 1.00 0.00 C ATOM 440 C ARG A 33 -5.332 -4.735 11.531 1.00 0.00 C ATOM 441 O ARG A 33 -5.357 -5.637 12.368 1.00 0.00 O ATOM 442 CB ARG A 33 -6.115 -2.391 11.922 1.00 0.00 C ATOM 443 CG ARG A 33 -5.821 -1.011 12.485 1.00 0.00 C ATOM 444 CD ARG A 33 -6.051 -0.961 13.988 1.00 0.00 C ATOM 445 NE ARG A 33 -4.855 -1.339 14.737 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.805 -0.541 14.896 1.00 0.00 C ATOM 447 NH1 ARG A 33 -3.803 0.672 14.362 1.00 0.00 N ATOM 448 NH2 ARG A 33 -2.754 -0.957 15.592 1.00 0.00 N ATOM 0 H ARG A 33 -4.029 -1.860 10.691 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.469 -3.351 12.915 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.488 -2.286 10.903 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.911 -2.851 12.507 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.789 -0.739 12.265 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.456 -0.274 11.994 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.356 0.045 14.275 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.871 -1.629 14.252 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.825 -2.266 15.161 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.609 0.995 13.827 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.995 1.282 14.486 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.752 -1.890 16.005 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.948 -0.344 15.714 1.00 0.00 H new ATOM 462 N VAL A 34 -5.670 -4.919 10.258 1.00 0.00 N ATOM 463 CA VAL A 34 -6.100 -6.221 9.763 1.00 0.00 C ATOM 464 C VAL A 34 -5.060 -7.294 10.065 1.00 0.00 C ATOM 465 O VAL A 34 -5.402 -8.439 10.365 1.00 0.00 O ATOM 466 CB VAL A 34 -6.359 -6.186 8.245 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.180 -4.961 7.871 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.045 -6.211 7.480 1.00 0.00 C ATOM 0 H VAL A 34 -5.654 -4.183 9.552 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.030 -6.465 10.278 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.930 -7.073 7.971 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.353 -4.954 6.795 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.137 -4.991 8.392 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.639 -4.059 8.158 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.247 -6.186 6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.446 -5.343 7.757 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.499 -7.122 7.725 1.00 0.00 H new ATOM 478 N HIS A 35 -3.788 -6.918 9.984 1.00 0.00 N ATOM 479 CA HIS A 35 -2.696 -7.848 10.251 1.00 0.00 C ATOM 480 C HIS A 35 -2.247 -7.756 11.706 1.00 0.00 C ATOM 481 O HIS A 35 -1.051 -7.773 12.000 1.00 0.00 O ATOM 482 CB HIS A 35 -1.516 -7.562 9.321 1.00 0.00 C ATOM 483 CG HIS A 35 -1.908 -7.417 7.883 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.625 -8.376 7.198 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.681 -6.417 7.000 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.820 -7.973 5.955 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.257 -6.786 5.809 1.00 0.00 N ATOM 0 H HIS A 35 -3.488 -5.975 9.736 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.059 -8.859 10.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.020 -6.648 9.648 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.789 -8.369 9.411 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.146 -5.499 7.195 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.349 -8.520 5.189 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.251 -6.234 4.951 1.00 0.00 H new