USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.162 X(o=0.16,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -0.47 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= -0.106 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.14 K(o=-3.1,f=-7!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.42 K(o=-3.1,f=-6.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.091 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.375 K(o=-0.37,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.801 K(o=-0.8,f=-0.14) USER MOD Single : A 30 GLN : amide:sc=-0.00145 X(o=-0.0014,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.313 4.621 -4.351 1.00 0.00 N ATOM 103 CA LYS A 11 3.982 5.137 -3.028 1.00 0.00 C ATOM 104 C LYS A 11 5.122 4.886 -2.045 1.00 0.00 C ATOM 105 O LYS A 11 5.800 3.860 -2.094 1.00 0.00 O ATOM 106 CB LYS A 11 2.697 4.487 -2.511 1.00 0.00 C ATOM 107 CG LYS A 11 1.433 5.216 -2.937 1.00 0.00 C ATOM 108 CD LYS A 11 0.926 4.715 -4.278 1.00 0.00 C ATOM 109 CE LYS A 11 -0.498 5.180 -4.544 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.036 4.621 -5.816 1.00 0.00 N ATOM 0 HA LYS A 11 3.829 6.213 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.651 3.458 -2.868 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.733 4.445 -1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.660 5.079 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.632 6.286 -2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.581 5.072 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.964 3.626 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.139 4.879 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.522 6.269 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.008 4.961 -5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.439 4.929 -6.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.037 3.582 -5.766 1.00 0.00 H new ATOM 124 N PRO A 12 5.337 5.843 -1.131 1.00 0.00 N ATOM 125 CA PRO A 12 6.393 5.747 -0.118 1.00 0.00 C ATOM 126 C PRO A 12 6.097 4.678 0.928 1.00 0.00 C ATOM 127 O PRO A 12 7.012 4.109 1.524 1.00 0.00 O ATOM 128 CB PRO A 12 6.396 7.137 0.524 1.00 0.00 C ATOM 129 CG PRO A 12 5.018 7.659 0.304 1.00 0.00 C ATOM 130 CD PRO A 12 4.567 7.093 -1.014 1.00 0.00 C ATOM 0 HA PRO A 12 7.351 5.461 -0.553 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.633 7.082 1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.143 7.784 0.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.351 7.352 1.109 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.012 8.749 0.283 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.493 6.906 -1.024 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.780 7.774 -1.838 1.00 0.00 H new ATOM 138 N TYR A 13 4.815 4.408 1.145 1.00 0.00 N ATOM 139 CA TYR A 13 4.399 3.408 2.121 1.00 0.00 C ATOM 140 C TYR A 13 3.841 2.169 1.427 1.00 0.00 C ATOM 141 O TYR A 13 3.051 2.272 0.489 1.00 0.00 O ATOM 142 CB TYR A 13 3.348 3.993 3.066 1.00 0.00 C ATOM 143 CG TYR A 13 3.779 5.283 3.726 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.579 5.271 4.863 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.387 6.513 3.215 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.975 6.447 5.470 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.779 7.694 3.815 1.00 0.00 C ATOM 148 CZ TYR A 13 4.573 7.656 4.942 1.00 0.00 C ATOM 149 OH TYR A 13 4.964 8.830 5.543 1.00 0.00 O ATOM 0 H TYR A 13 4.046 4.868 0.658 1.00 0.00 H new ATOM 0 HA TYR A 13 5.275 3.115 2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.428 4.170 2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.117 3.259 3.838 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.896 4.326 5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.765 6.547 2.333 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.596 6.420 6.353 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.465 8.642 3.404 1.00 0.00 H new ATOM 0 HH TYR A 13 4.597 9.590 5.046 1.00 0.00 H new ATOM 159 N SER A 14 4.258 0.997 1.896 1.00 0.00 N ATOM 160 CA SER A 14 3.804 -0.263 1.320 1.00 0.00 C ATOM 161 C SER A 14 3.658 -1.332 2.398 1.00 0.00 C ATOM 162 O SER A 14 4.430 -1.372 3.357 1.00 0.00 O ATOM 163 CB SER A 14 4.781 -0.738 0.243 1.00 0.00 C ATOM 164 OG SER A 14 4.978 0.261 -0.743 1.00 0.00 O ATOM 0 H SER A 14 4.910 0.894 2.674 1.00 0.00 H new ATOM 0 HA SER A 14 2.828 -0.095 0.865 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.736 -0.994 0.701 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.398 -1.645 -0.225 1.00 0.00 H new ATOM 0 HG SER A 14 5.607 -0.066 -1.419 1.00 0.00 H new ATOM 170 N CYS A 15 2.664 -2.198 2.234 1.00 0.00 N ATOM 171 CA CYS A 15 2.415 -3.268 3.192 1.00 0.00 C ATOM 172 C CYS A 15 3.153 -4.542 2.788 1.00 0.00 C ATOM 173 O CYS A 15 2.862 -5.138 1.752 1.00 0.00 O ATOM 174 CB CYS A 15 0.914 -3.547 3.298 1.00 0.00 C ATOM 175 SG CYS A 15 0.505 -5.095 4.168 1.00 0.00 S ATOM 0 H CYS A 15 2.017 -2.180 1.446 1.00 0.00 H new ATOM 0 HA CYS A 15 2.787 -2.946 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.436 -2.715 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.490 -3.584 2.294 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.706 -5.023 4.636 1.00 0.00 H new ATOM 180 N ASN A 16 4.109 -4.952 3.615 1.00 0.00 N ATOM 181 CA ASN A 16 4.889 -6.154 3.345 1.00 0.00 C ATOM 182 C ASN A 16 4.247 -7.377 3.994 1.00 0.00 C ATOM 183 O ASN A 16 4.935 -8.230 4.553 1.00 0.00 O ATOM 184 CB ASN A 16 6.321 -5.984 3.858 1.00 0.00 C ATOM 185 CG ASN A 16 6.405 -6.054 5.370 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.516 -5.577 6.076 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.479 -6.650 5.876 1.00 0.00 N ATOM 0 H ASN A 16 4.362 -4.470 4.477 1.00 0.00 H new ATOM 0 HA ASN A 16 4.912 -6.307 2.266 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.954 -6.759 3.425 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.714 -5.026 3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.591 -6.726 6.887 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.191 -7.031 5.254 1.00 0.00 H new ATOM 194 N VAL A 17 2.922 -7.455 3.914 1.00 0.00 N ATOM 195 CA VAL A 17 2.186 -8.574 4.491 1.00 0.00 C ATOM 196 C VAL A 17 1.238 -9.192 3.470 1.00 0.00 C ATOM 197 O VAL A 17 1.317 -10.385 3.176 1.00 0.00 O ATOM 198 CB VAL A 17 1.378 -8.136 5.727 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.578 -9.303 6.283 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.301 -7.557 6.789 1.00 0.00 C ATOM 0 H VAL A 17 2.337 -6.757 3.455 1.00 0.00 H new ATOM 0 HA VAL A 17 2.924 -9.317 4.793 1.00 0.00 H new ATOM 0 HB VAL A 17 0.677 -7.358 5.424 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.014 -8.974 7.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.111 -9.667 5.521 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.257 -10.105 6.571 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.713 -7.253 7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.027 -8.312 7.090 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.824 -6.691 6.383 1.00 0.00 H new ATOM 210 N CYS A 18 0.340 -8.373 2.932 1.00 0.00 N ATOM 211 CA CYS A 18 -0.625 -8.839 1.943 1.00 0.00 C ATOM 212 C CYS A 18 -0.283 -8.304 0.556 1.00 0.00 C ATOM 213 O CYS A 18 -0.336 -9.033 -0.433 1.00 0.00 O ATOM 214 CB CYS A 18 -2.038 -8.405 2.336 1.00 0.00 C ATOM 215 SG CYS A 18 -2.336 -6.615 2.181 1.00 0.00 S ATOM 0 H CYS A 18 0.261 -7.383 3.164 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.582 -9.928 1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.757 -8.937 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.225 -8.706 3.367 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.371 -5.963 2.758 1.00 0.00 H new ATOM 220 N GLY A 19 0.068 -7.023 0.491 1.00 0.00 N ATOM 221 CA GLY A 19 0.413 -6.411 -0.778 1.00 0.00 C ATOM 222 C GLY A 19 -0.407 -5.168 -1.065 1.00 0.00 C ATOM 223 O GLY A 19 -1.229 -5.156 -1.982 1.00 0.00 O ATOM 0 H GLY A 19 0.119 -6.398 1.296 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.472 -6.152 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.263 -7.134 -1.579 1.00 0.00 H new ATOM 227 N LYS A 20 -0.185 -4.121 -0.279 1.00 0.00 N ATOM 228 CA LYS A 20 -0.909 -2.867 -0.452 1.00 0.00 C ATOM 229 C LYS A 20 0.053 -1.684 -0.495 1.00 0.00 C ATOM 230 O LYS A 20 1.250 -1.837 -0.254 1.00 0.00 O ATOM 231 CB LYS A 20 -1.918 -2.676 0.683 1.00 0.00 C ATOM 232 CG LYS A 20 -3.068 -1.751 0.326 1.00 0.00 C ATOM 233 CD LYS A 20 -4.290 -2.022 1.187 1.00 0.00 C ATOM 234 CE LYS A 20 -4.999 -3.299 0.762 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.916 -3.068 -0.389 1.00 0.00 N ATOM 0 H LYS A 20 0.491 -4.115 0.485 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.443 -2.913 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.320 -3.648 0.968 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.400 -2.278 1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.755 -0.715 0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.327 -1.880 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.990 -2.102 2.232 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.980 -1.181 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.259 -4.052 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.566 -3.697 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.380 -3.962 -0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.638 -2.368 -0.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.372 -2.712 -1.201 1.00 0.00 H new ATOM 249 N ALA A 21 -0.479 -0.506 -0.802 1.00 0.00 N ATOM 250 CA ALA A 21 0.332 0.703 -0.873 1.00 0.00 C ATOM 251 C ALA A 21 -0.456 1.922 -0.405 1.00 0.00 C ATOM 252 O ALA A 21 -1.673 1.992 -0.583 1.00 0.00 O ATOM 253 CB ALA A 21 0.842 0.914 -2.291 1.00 0.00 C ATOM 0 H ALA A 21 -1.468 -0.363 -1.006 1.00 0.00 H new ATOM 0 HA ALA A 21 1.185 0.578 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.446 1.820 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.450 0.060 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.004 1.013 -2.971 1.00 0.00 H new ATOM 259 N PHE A 22 0.243 2.880 0.194 1.00 0.00 N ATOM 260 CA PHE A 22 -0.392 4.095 0.689 1.00 0.00 C ATOM 261 C PHE A 22 0.509 5.307 0.470 1.00 0.00 C ATOM 262 O PHE A 22 1.731 5.182 0.394 1.00 0.00 O ATOM 263 CB PHE A 22 -0.723 3.954 2.176 1.00 0.00 C ATOM 264 CG PHE A 22 -1.368 2.642 2.524 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.604 1.494 2.658 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.737 2.558 2.719 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.195 0.286 2.978 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.333 1.353 3.039 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.561 0.216 3.170 1.00 0.00 C ATOM 0 H PHE A 22 1.250 2.838 0.348 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.316 4.245 0.131 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.193 4.065 2.756 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.387 4.766 2.471 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.465 1.543 2.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.346 3.445 2.620 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.589 -0.602 3.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.402 1.301 3.186 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.024 -0.726 3.422 1.00 0.00 H new ATOM 279 N VAL A 23 -0.105 6.482 0.368 1.00 0.00 N ATOM 280 CA VAL A 23 0.639 7.718 0.159 1.00 0.00 C ATOM 281 C VAL A 23 1.156 8.279 1.479 1.00 0.00 C ATOM 282 O VAL A 23 2.276 8.787 1.555 1.00 0.00 O ATOM 283 CB VAL A 23 -0.228 8.785 -0.536 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.555 10.077 -0.712 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.732 8.271 -1.876 1.00 0.00 C ATOM 0 H VAL A 23 -1.116 6.603 0.427 1.00 0.00 H new ATOM 0 HA VAL A 23 1.485 7.473 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.092 8.995 0.095 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.073 10.819 -1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.862 10.452 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.438 9.887 -1.322 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.343 9.037 -2.353 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.117 8.032 -2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.332 7.374 -1.720 1.00 0.00 H new ATOM 295 N LEU A 24 0.333 8.185 2.517 1.00 0.00 N ATOM 296 CA LEU A 24 0.706 8.683 3.837 1.00 0.00 C ATOM 297 C LEU A 24 1.062 7.532 4.773 1.00 0.00 C ATOM 298 O LEU A 24 0.824 6.366 4.457 1.00 0.00 O ATOM 299 CB LEU A 24 -0.435 9.507 4.434 1.00 0.00 C ATOM 300 CG LEU A 24 -1.027 10.588 3.530 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.274 11.189 4.161 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.004 11.671 3.247 1.00 0.00 C ATOM 0 H LEU A 24 -0.597 7.769 2.471 1.00 0.00 H new ATOM 0 HA LEU A 24 1.584 9.319 3.723 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.235 8.826 4.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.075 9.982 5.346 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.310 10.127 2.584 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.681 11.957 3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.019 10.407 4.311 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.017 11.634 5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.435 12.432 2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.318 12.128 4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.868 11.230 2.751 1.00 0.00 H new ATOM 314 N SER A 25 1.631 7.868 5.926 1.00 0.00 N ATOM 315 CA SER A 25 2.021 6.862 6.908 1.00 0.00 C ATOM 316 C SER A 25 0.808 6.368 7.690 1.00 0.00 C ATOM 317 O SER A 25 0.623 5.166 7.875 1.00 0.00 O ATOM 318 CB SER A 25 3.063 7.435 7.870 1.00 0.00 C ATOM 319 OG SER A 25 3.250 6.583 8.986 1.00 0.00 O ATOM 0 H SER A 25 1.832 8.829 6.204 1.00 0.00 H new ATOM 0 HA SER A 25 2.456 6.017 6.374 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.010 7.568 7.348 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.745 8.421 8.210 1.00 0.00 H new ATOM 0 HG SER A 25 3.922 6.971 9.585 1.00 0.00 H new ATOM 325 N ALA A 26 -0.016 7.305 8.146 1.00 0.00 N ATOM 326 CA ALA A 26 -1.213 6.967 8.907 1.00 0.00 C ATOM 327 C ALA A 26 -2.051 5.924 8.175 1.00 0.00 C ATOM 328 O ALA A 26 -2.479 4.931 8.765 1.00 0.00 O ATOM 329 CB ALA A 26 -2.038 8.216 9.176 1.00 0.00 C ATOM 0 H ALA A 26 0.123 8.305 8.002 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.900 6.541 9.860 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.928 7.948 9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.443 8.929 9.747 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.334 8.667 8.229 1.00 0.00 H new ATOM 335 N HIS A 27 -2.284 6.156 6.887 1.00 0.00 N ATOM 336 CA HIS A 27 -3.072 5.236 6.074 1.00 0.00 C ATOM 337 C HIS A 27 -2.515 3.818 6.164 1.00 0.00 C ATOM 338 O HIS A 27 -3.261 2.858 6.356 1.00 0.00 O ATOM 339 CB HIS A 27 -3.091 5.698 4.617 1.00 0.00 C ATOM 340 CG HIS A 27 -3.960 6.895 4.380 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.809 7.730 3.293 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.994 7.394 5.096 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.712 8.693 3.352 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.444 8.511 4.436 1.00 0.00 N ATOM 0 H HIS A 27 -1.938 6.973 6.384 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.092 5.232 6.459 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.073 5.931 4.305 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.437 4.877 3.989 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.391 6.989 6.015 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.831 9.493 2.636 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.218 9.104 4.735 1.00 0.00 H new ATOM 352 N LEU A 28 -1.200 3.695 6.022 1.00 0.00 N ATOM 353 CA LEU A 28 -0.542 2.394 6.086 1.00 0.00 C ATOM 354 C LEU A 28 -0.733 1.755 7.458 1.00 0.00 C ATOM 355 O LEU A 28 -1.099 0.585 7.562 1.00 0.00 O ATOM 356 CB LEU A 28 0.950 2.540 5.782 1.00 0.00 C ATOM 357 CG LEU A 28 1.814 1.308 6.057 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.490 0.198 5.070 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.291 1.668 5.991 1.00 0.00 C ATOM 0 H LEU A 28 -0.568 4.480 5.862 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.997 1.746 5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.062 2.811 4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.340 3.371 6.369 1.00 0.00 H new ATOM 0 HG LEU A 28 1.592 0.949 7.062 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.114 -0.670 5.281 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.440 -0.078 5.165 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.683 0.546 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.891 0.780 6.189 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.528 2.052 4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.513 2.430 6.738 1.00 0.00 H new ATOM 371 N ASN A 29 -0.484 2.531 8.507 1.00 0.00 N ATOM 372 CA ASN A 29 -0.630 2.041 9.873 1.00 0.00 C ATOM 373 C ASN A 29 -2.021 1.455 10.095 1.00 0.00 C ATOM 374 O ASN A 29 -2.161 0.307 10.514 1.00 0.00 O ATOM 375 CB ASN A 29 -0.375 3.171 10.872 1.00 0.00 C ATOM 376 CG ASN A 29 1.101 3.363 11.163 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.708 2.582 11.895 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.685 4.409 10.589 1.00 0.00 N ATOM 0 H ASN A 29 -0.180 3.502 8.438 1.00 0.00 H new ATOM 0 HA ASN A 29 0.106 1.253 10.030 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.789 4.100 10.479 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.901 2.956 11.802 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.676 4.591 10.748 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.142 5.030 9.989 1.00 0.00 H new ATOM 385 N GLN A 30 -3.045 2.252 9.809 1.00 0.00 N ATOM 386 CA GLN A 30 -4.425 1.813 9.978 1.00 0.00 C ATOM 387 C GLN A 30 -4.649 0.456 9.316 1.00 0.00 C ATOM 388 O GLN A 30 -5.341 -0.405 9.861 1.00 0.00 O ATOM 389 CB GLN A 30 -5.388 2.845 9.389 1.00 0.00 C ATOM 390 CG GLN A 30 -5.361 4.183 10.111 1.00 0.00 C ATOM 391 CD GLN A 30 -6.372 5.166 9.555 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.579 4.923 9.594 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.885 6.286 9.034 1.00 0.00 N ATOM 0 H GLN A 30 -2.945 3.205 9.459 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.619 1.714 11.046 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.141 3.003 8.339 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.401 2.444 9.421 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.560 4.024 11.171 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.362 4.613 10.035 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.878 6.447 9.022 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.518 6.985 8.646 1.00 0.00 H new ATOM 402 N HIS A 31 -4.059 0.273 8.139 1.00 0.00 N ATOM 403 CA HIS A 31 -4.194 -0.979 7.403 1.00 0.00 C ATOM 404 C HIS A 31 -3.665 -2.151 8.224 1.00 0.00 C ATOM 405 O HIS A 31 -4.311 -3.195 8.323 1.00 0.00 O ATOM 406 CB HIS A 31 -3.447 -0.895 6.072 1.00 0.00 C ATOM 407 CG HIS A 31 -3.467 -2.174 5.293 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.616 -2.703 4.743 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.469 -3.031 4.972 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.324 -3.830 4.118 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.028 -4.051 4.242 1.00 0.00 N ATOM 0 H HIS A 31 -3.483 0.975 7.675 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.253 -1.145 7.207 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.888 -0.103 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.412 -0.611 6.263 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.428 -2.931 5.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.026 -4.463 3.595 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.524 -4.850 3.858 1.00 0.00 H new ATOM 419 N LEU A 32 -2.487 -1.972 8.811 1.00 0.00 N ATOM 420 CA LEU A 32 -1.870 -3.015 9.623 1.00 0.00 C ATOM 421 C LEU A 32 -2.841 -3.526 10.683 1.00 0.00 C ATOM 422 O LEU A 32 -2.733 -4.663 11.142 1.00 0.00 O ATOM 423 CB LEU A 32 -0.600 -2.485 10.291 1.00 0.00 C ATOM 424 CG LEU A 32 0.506 -2.011 9.348 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.502 -1.134 10.092 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.211 -3.200 8.712 1.00 0.00 C ATOM 0 H LEU A 32 -1.940 -1.114 8.740 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.608 -3.845 8.966 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.875 -1.655 10.942 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.194 -3.270 10.929 1.00 0.00 H new ATOM 0 HG LEU A 32 0.051 -1.417 8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.282 -0.806 9.405 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.987 -0.264 10.499 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.951 -1.703 10.906 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.995 -2.843 8.044 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.653 -3.821 9.492 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.491 -3.789 8.144 1.00 0.00 H new ATOM 438 N ARG A 33 -3.790 -2.678 11.065 1.00 0.00 N ATOM 439 CA ARG A 33 -4.781 -3.044 12.070 1.00 0.00 C ATOM 440 C ARG A 33 -5.476 -4.351 11.699 1.00 0.00 C ATOM 441 O ARG A 33 -5.977 -5.068 12.565 1.00 0.00 O ATOM 442 CB ARG A 33 -5.818 -1.929 12.225 1.00 0.00 C ATOM 443 CG ARG A 33 -5.214 -0.582 12.588 1.00 0.00 C ATOM 444 CD ARG A 33 -4.615 -0.599 13.985 1.00 0.00 C ATOM 445 NE ARG A 33 -4.662 0.718 14.617 1.00 0.00 N ATOM 446 CZ ARG A 33 -5.740 1.204 15.223 1.00 0.00 C ATOM 447 NH1 ARG A 33 -6.853 0.486 15.279 1.00 0.00 N ATOM 448 NH2 ARG A 33 -5.705 2.410 15.774 1.00 0.00 N ATOM 0 H ARG A 33 -3.894 -1.733 10.694 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.263 -3.185 13.019 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.374 -1.829 11.293 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.535 -2.215 12.994 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.443 -0.321 11.863 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.981 0.190 12.529 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.155 -1.317 14.602 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.581 -0.939 13.932 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.822 1.295 14.591 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.883 -0.442 14.856 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.679 0.861 15.745 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.850 2.965 15.733 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.533 2.782 16.239 1.00 0.00 H new ATOM 462 N VAL A 34 -5.502 -4.654 10.405 1.00 0.00 N ATOM 463 CA VAL A 34 -6.135 -5.874 9.919 1.00 0.00 C ATOM 464 C VAL A 34 -5.201 -7.071 10.062 1.00 0.00 C ATOM 465 O VAL A 34 -5.650 -8.213 10.166 1.00 0.00 O ATOM 466 CB VAL A 34 -6.555 -5.739 8.443 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.443 -4.518 8.251 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.330 -5.664 7.545 1.00 0.00 C ATOM 0 H VAL A 34 -5.092 -4.072 9.675 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.024 -6.034 10.529 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.128 -6.623 8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.730 -4.438 7.203 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.338 -4.618 8.866 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.898 -3.622 8.547 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.646 -5.569 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.728 -4.798 7.822 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.737 -6.571 7.662 1.00 0.00 H new ATOM 478 N HIS A 35 -3.900 -6.802 10.066 1.00 0.00 N ATOM 479 CA HIS A 35 -2.902 -7.858 10.198 1.00 0.00 C ATOM 480 C HIS A 35 -2.523 -8.069 11.661 1.00 0.00 C ATOM 481 O HIS A 35 -2.658 -9.169 12.196 1.00 0.00 O ATOM 482 CB HIS A 35 -1.655 -7.516 9.381 1.00 0.00 C ATOM 483 CG HIS A 35 -1.938 -7.279 7.929 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.879 -7.994 7.219 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.397 -6.400 7.054 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.904 -7.566 5.969 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.014 -6.598 5.843 1.00 0.00 N ATOM 0 H HIS A 35 -3.512 -5.863 9.979 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.336 -8.782 9.816 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.188 -6.626 9.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.935 -8.329 9.475 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.465 -8.738 7.599 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.624 -5.677 7.268 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.543 -7.943 5.184 1.00 0.00 H new