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 -147:sc= 0.95 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.233 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.887 K(o=-1.7,f=-2.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.55 K(o=-1.7,f=-4.8!) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0265 (180deg=-0.243) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 3:sc= 1.02 USER MOD Single : A 16 ASN : amide:sc= -1.25! C(o=-1.3!,f=-1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.019 USER MOD Single : A 27 HIS : no HD1:sc= -0.0623 X(o=-0.062,f=-0.17) USER MOD Single : A 29 ASN : amide:sc= -0.061 K(o=-0.061,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= -0.58 X(o=-0.58,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.938 4.814 -4.521 1.00 0.00 N ATOM 103 CA LYS A 11 3.730 5.314 -3.167 1.00 0.00 C ATOM 104 C LYS A 11 4.942 5.027 -2.288 1.00 0.00 C ATOM 105 O LYS A 11 5.599 3.992 -2.413 1.00 0.00 O ATOM 106 CB LYS A 11 2.480 4.679 -2.554 1.00 0.00 C ATOM 107 CG LYS A 11 1.191 5.391 -2.927 1.00 0.00 C ATOM 108 CD LYS A 11 0.676 4.938 -4.283 1.00 0.00 C ATOM 109 CE LYS A 11 -0.782 5.322 -4.482 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.691 4.517 -3.619 1.00 0.00 N ATOM 0 HA LYS A 11 3.592 6.394 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.417 3.639 -2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.581 4.673 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.434 5.198 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.360 6.468 -2.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.282 5.385 -5.071 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.784 3.857 -4.372 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.912 6.381 -4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.055 5.181 -5.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.665 4.592 -3.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.392 3.521 -3.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.651 4.876 -2.644 1.00 0.00 H new ATOM 124 N PRO A 12 5.248 5.962 -1.376 1.00 0.00 N ATOM 125 CA PRO A 12 6.382 5.830 -0.457 1.00 0.00 C ATOM 126 C PRO A 12 6.158 4.743 0.589 1.00 0.00 C ATOM 127 O PRO A 12 7.106 4.114 1.059 1.00 0.00 O ATOM 128 CB PRO A 12 6.461 7.205 0.210 1.00 0.00 C ATOM 129 CG PRO A 12 5.078 7.751 0.115 1.00 0.00 C ATOM 130 CD PRO A 12 4.510 7.219 -1.172 1.00 0.00 C ATOM 0 HA PRO A 12 7.295 5.540 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.784 7.124 1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.178 7.851 -0.298 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.475 7.437 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.088 8.841 0.116 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.436 7.047 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.664 7.914 -1.997 1.00 0.00 H new ATOM 138 N TYR A 13 4.897 4.526 0.949 1.00 0.00 N ATOM 139 CA TYR A 13 4.549 3.516 1.941 1.00 0.00 C ATOM 140 C TYR A 13 3.867 2.320 1.284 1.00 0.00 C ATOM 141 O TYR A 13 3.246 2.447 0.229 1.00 0.00 O ATOM 142 CB TYR A 13 3.633 4.115 3.009 1.00 0.00 C ATOM 143 CG TYR A 13 4.170 5.388 3.623 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.056 5.345 4.694 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.793 6.633 3.135 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.549 6.505 5.259 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.283 7.797 3.692 1.00 0.00 C ATOM 148 CZ TYR A 13 5.161 7.729 4.755 1.00 0.00 C ATOM 149 OH TYR A 13 5.650 8.887 5.314 1.00 0.00 O ATOM 0 H TYR A 13 4.100 5.036 0.569 1.00 0.00 H new ATOM 0 HA TYR A 13 5.470 3.173 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.658 4.318 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.478 3.378 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.364 4.389 5.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.104 6.691 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.235 6.454 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.981 8.756 3.298 1.00 0.00 H new ATOM 0 HH TYR A 13 5.279 9.661 4.841 1.00 0.00 H new ATOM 159 N SER A 14 3.989 1.157 1.916 1.00 0.00 N ATOM 160 CA SER A 14 3.388 -0.064 1.393 1.00 0.00 C ATOM 161 C SER A 14 3.241 -1.112 2.492 1.00 0.00 C ATOM 162 O SER A 14 3.772 -0.953 3.592 1.00 0.00 O ATOM 163 CB SER A 14 4.235 -0.625 0.248 1.00 0.00 C ATOM 164 OG SER A 14 3.429 -1.308 -0.696 1.00 0.00 O ATOM 0 H SER A 14 4.499 1.035 2.791 1.00 0.00 H new ATOM 0 HA SER A 14 2.396 0.182 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.769 0.187 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.988 -1.305 0.648 1.00 0.00 H new ATOM 0 HG SER A 14 2.487 -1.237 -0.434 1.00 0.00 H new ATOM 170 N CYS A 15 2.518 -2.184 2.187 1.00 0.00 N ATOM 171 CA CYS A 15 2.299 -3.259 3.147 1.00 0.00 C ATOM 172 C CYS A 15 3.141 -4.481 2.796 1.00 0.00 C ATOM 173 O CYS A 15 3.132 -4.948 1.658 1.00 0.00 O ATOM 174 CB CYS A 15 0.818 -3.640 3.188 1.00 0.00 C ATOM 175 SG CYS A 15 0.481 -5.220 4.031 1.00 0.00 S ATOM 0 H CYS A 15 2.073 -2.331 1.281 1.00 0.00 H new ATOM 0 HA CYS A 15 2.602 -2.902 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.263 -2.847 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.440 -3.697 2.167 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.539 -5.801 3.473 1.00 0.00 H new ATOM 180 N ASN A 16 3.869 -4.995 3.782 1.00 0.00 N ATOM 181 CA ASN A 16 4.718 -6.163 3.578 1.00 0.00 C ATOM 182 C ASN A 16 4.126 -7.392 4.262 1.00 0.00 C ATOM 183 O ASN A 16 4.840 -8.166 4.900 1.00 0.00 O ATOM 184 CB ASN A 16 6.126 -5.897 4.113 1.00 0.00 C ATOM 185 CG ASN A 16 7.056 -7.077 3.907 1.00 0.00 C ATOM 186 OD1 ASN A 16 7.369 -7.444 2.774 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.502 -7.678 5.004 1.00 0.00 N ATOM 0 H ASN A 16 3.888 -4.621 4.731 1.00 0.00 H new ATOM 0 HA ASN A 16 4.775 -6.357 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.541 -5.020 3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.070 -5.664 5.176 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.130 -8.478 4.928 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.216 -7.340 5.923 1.00 0.00 H new ATOM 194 N VAL A 17 2.815 -7.566 4.124 1.00 0.00 N ATOM 195 CA VAL A 17 2.126 -8.701 4.726 1.00 0.00 C ATOM 196 C VAL A 17 1.192 -9.371 3.726 1.00 0.00 C ATOM 197 O VAL A 17 1.167 -10.596 3.607 1.00 0.00 O ATOM 198 CB VAL A 17 1.314 -8.272 5.963 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.552 -9.456 6.538 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.227 -7.655 7.012 1.00 0.00 C ATOM 0 H VAL A 17 2.209 -6.935 3.600 1.00 0.00 H new ATOM 0 HA VAL A 17 2.894 -9.411 5.032 1.00 0.00 H new ATOM 0 HB VAL A 17 0.589 -7.518 5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.016 -9.134 7.411 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.132 -9.849 5.785 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.256 -10.235 6.830 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.637 -7.358 7.879 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.977 -8.385 7.317 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.723 -6.779 6.593 1.00 0.00 H new ATOM 210 N CYS A 18 0.424 -8.559 3.006 1.00 0.00 N ATOM 211 CA CYS A 18 -0.513 -9.073 2.014 1.00 0.00 C ATOM 212 C CYS A 18 -0.255 -8.446 0.647 1.00 0.00 C ATOM 213 O CYS A 18 -0.239 -9.136 -0.371 1.00 0.00 O ATOM 214 CB CYS A 18 -1.953 -8.796 2.451 1.00 0.00 C ATOM 215 SG CYS A 18 -2.392 -7.028 2.485 1.00 0.00 S ATOM 0 H CYS A 18 0.432 -7.543 3.091 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.365 -10.150 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.633 -9.315 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.107 -9.217 3.444 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.628 -6.895 2.865 1.00 0.00 H new ATOM 220 N GLY A 19 -0.054 -7.132 0.632 1.00 0.00 N ATOM 221 CA GLY A 19 0.201 -6.434 -0.614 1.00 0.00 C ATOM 222 C GLY A 19 -0.686 -5.217 -0.789 1.00 0.00 C ATOM 223 O GLY A 19 -1.743 -5.295 -1.416 1.00 0.00 O ATOM 0 H GLY A 19 -0.063 -6.538 1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.246 -6.126 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.044 -7.117 -1.448 1.00 0.00 H new ATOM 227 N LYS A 20 -0.258 -4.089 -0.232 1.00 0.00 N ATOM 228 CA LYS A 20 -1.020 -2.850 -0.328 1.00 0.00 C ATOM 229 C LYS A 20 -0.090 -1.644 -0.407 1.00 0.00 C ATOM 230 O LYS A 20 1.097 -1.742 -0.098 1.00 0.00 O ATOM 231 CB LYS A 20 -1.956 -2.708 0.874 1.00 0.00 C ATOM 232 CG LYS A 20 -3.223 -1.928 0.570 1.00 0.00 C ATOM 233 CD LYS A 20 -4.315 -2.221 1.585 1.00 0.00 C ATOM 234 CE LYS A 20 -5.700 -2.058 0.977 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.032 -0.628 0.728 1.00 0.00 N ATOM 0 H LYS A 20 0.614 -4.008 0.291 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.615 -2.888 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.228 -3.701 1.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.420 -2.213 1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.003 -0.860 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.576 -2.181 -0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.199 -3.237 1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.210 -1.551 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.752 -2.611 0.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.443 -2.492 1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.983 -0.560 0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.007 -0.104 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.338 -0.220 0.070 1.00 0.00 H new ATOM 249 N ALA A 21 -0.637 -0.506 -0.821 1.00 0.00 N ATOM 250 CA ALA A 21 0.143 0.720 -0.937 1.00 0.00 C ATOM 251 C ALA A 21 -0.593 1.900 -0.311 1.00 0.00 C ATOM 252 O ALA A 21 -1.823 1.934 -0.285 1.00 0.00 O ATOM 253 CB ALA A 21 0.460 1.008 -2.397 1.00 0.00 C ATOM 0 H ALA A 21 -1.618 -0.408 -1.082 1.00 0.00 H new ATOM 0 HA ALA A 21 1.078 0.579 -0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.043 1.926 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.034 0.181 -2.815 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.469 1.124 -2.955 1.00 0.00 H new ATOM 259 N PHE A 22 0.169 2.865 0.194 1.00 0.00 N ATOM 260 CA PHE A 22 -0.411 4.046 0.822 1.00 0.00 C ATOM 261 C PHE A 22 0.455 5.277 0.571 1.00 0.00 C ATOM 262 O PHE A 22 1.678 5.179 0.471 1.00 0.00 O ATOM 263 CB PHE A 22 -0.574 3.822 2.327 1.00 0.00 C ATOM 264 CG PHE A 22 -1.164 2.485 2.673 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.372 1.348 2.695 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.510 2.365 2.978 1.00 0.00 C ATOM 267 CE1 PHE A 22 -0.912 0.117 3.013 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.056 1.136 3.297 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.256 0.010 3.315 1.00 0.00 C ATOM 0 H PHE A 22 1.189 2.852 0.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.392 4.217 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.400 3.916 2.808 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.209 4.608 2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.679 1.425 2.461 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.140 3.242 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.284 -0.761 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.107 1.056 3.532 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.680 -0.951 3.564 1.00 0.00 H new ATOM 279 N VAL A 23 -0.188 6.436 0.468 1.00 0.00 N ATOM 280 CA VAL A 23 0.523 7.686 0.229 1.00 0.00 C ATOM 281 C VAL A 23 1.157 8.212 1.512 1.00 0.00 C ATOM 282 O VAL A 23 2.306 8.657 1.512 1.00 0.00 O ATOM 283 CB VAL A 23 -0.416 8.764 -0.346 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.335 10.071 -0.551 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.039 8.287 -1.649 1.00 0.00 C ATOM 0 H VAL A 23 -1.200 6.535 0.546 1.00 0.00 H new ATOM 0 HA VAL A 23 1.306 7.471 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.219 8.942 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.344 10.821 -0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.729 10.418 0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.159 9.912 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.699 9.061 -2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.252 8.080 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.613 7.378 -1.467 1.00 0.00 H new ATOM 295 N LEU A 24 0.402 8.158 2.603 1.00 0.00 N ATOM 296 CA LEU A 24 0.890 8.628 3.895 1.00 0.00 C ATOM 297 C LEU A 24 1.186 7.456 4.825 1.00 0.00 C ATOM 298 O LEU A 24 0.897 6.305 4.500 1.00 0.00 O ATOM 299 CB LEU A 24 -0.135 9.561 4.541 1.00 0.00 C ATOM 300 CG LEU A 24 -0.638 10.713 3.670 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.844 11.381 4.311 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.473 11.727 3.435 1.00 0.00 C ATOM 0 H LEU A 24 -0.551 7.794 2.619 1.00 0.00 H new ATOM 0 HA LEU A 24 1.817 9.177 3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.993 8.965 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.305 9.981 5.445 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.944 10.307 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.187 12.198 3.676 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.645 10.651 4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.565 11.774 5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.098 12.540 2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.809 12.127 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.309 11.241 2.931 1.00 0.00 H new ATOM 314 N SER A 25 1.761 7.758 5.985 1.00 0.00 N ATOM 315 CA SER A 25 2.097 6.729 6.962 1.00 0.00 C ATOM 316 C SER A 25 0.854 6.273 7.720 1.00 0.00 C ATOM 317 O SER A 25 0.646 5.079 7.931 1.00 0.00 O ATOM 318 CB SER A 25 3.144 7.254 7.947 1.00 0.00 C ATOM 319 OG SER A 25 2.644 8.355 8.685 1.00 0.00 O ATOM 0 H SER A 25 2.004 8.707 6.271 1.00 0.00 H new ATOM 0 HA SER A 25 2.509 5.874 6.426 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.436 6.457 8.631 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.041 7.553 7.404 1.00 0.00 H new ATOM 0 HG SER A 25 3.331 8.670 9.308 1.00 0.00 H new ATOM 325 N ALA A 26 0.031 7.234 8.127 1.00 0.00 N ATOM 326 CA ALA A 26 -1.193 6.932 8.859 1.00 0.00 C ATOM 327 C ALA A 26 -2.059 5.937 8.095 1.00 0.00 C ATOM 328 O ALA A 26 -2.616 5.006 8.679 1.00 0.00 O ATOM 329 CB ALA A 26 -1.972 8.210 9.134 1.00 0.00 C ATOM 0 H ALA A 26 0.190 8.228 7.962 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.915 6.476 9.809 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.884 7.970 9.681 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.360 8.888 9.728 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.231 8.689 8.190 1.00 0.00 H new ATOM 335 N HIS A 27 -2.169 6.138 6.785 1.00 0.00 N ATOM 336 CA HIS A 27 -2.967 5.257 5.941 1.00 0.00 C ATOM 337 C HIS A 27 -2.441 3.826 5.997 1.00 0.00 C ATOM 338 O HIS A 27 -3.215 2.871 6.079 1.00 0.00 O ATOM 339 CB HIS A 27 -2.963 5.757 4.496 1.00 0.00 C ATOM 340 CG HIS A 27 -3.683 7.057 4.311 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.879 7.640 3.076 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.259 7.887 5.212 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.541 8.773 3.227 1.00 0.00 C ATOM 344 NE2 HIS A 27 -4.785 8.946 4.513 1.00 0.00 N ATOM 0 H HIS A 27 -1.715 6.903 6.286 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.990 5.265 6.318 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.932 5.872 4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.422 5.002 3.858 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.298 7.743 6.282 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.833 9.444 2.433 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.283 9.737 4.921 1.00 0.00 H new ATOM 352 N LEU A 28 -1.121 3.684 5.952 1.00 0.00 N ATOM 353 CA LEU A 28 -0.490 2.369 5.998 1.00 0.00 C ATOM 354 C LEU A 28 -0.710 1.707 7.354 1.00 0.00 C ATOM 355 O LEU A 28 -1.045 0.525 7.431 1.00 0.00 O ATOM 356 CB LEU A 28 1.008 2.490 5.713 1.00 0.00 C ATOM 357 CG LEU A 28 1.841 1.230 5.953 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.374 0.102 5.046 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.319 1.518 5.733 1.00 0.00 C ATOM 0 H LEU A 28 -0.466 4.463 5.884 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.950 1.745 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.136 2.794 4.674 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.412 3.291 6.332 1.00 0.00 H new ATOM 0 HG LEU A 28 1.703 0.917 6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.978 -0.787 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.327 -0.121 5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.482 0.404 4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.897 0.610 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.475 1.856 4.708 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.645 2.295 6.425 1.00 0.00 H new ATOM 371 N ASN A 29 -0.521 2.476 8.421 1.00 0.00 N ATOM 372 CA ASN A 29 -0.700 1.964 9.774 1.00 0.00 C ATOM 373 C ASN A 29 -2.128 1.469 9.984 1.00 0.00 C ATOM 374 O ASN A 29 -2.345 0.340 10.422 1.00 0.00 O ATOM 375 CB ASN A 29 -0.369 3.049 10.801 1.00 0.00 C ATOM 376 CG ASN A 29 1.117 3.137 11.091 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.924 2.443 10.471 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.486 3.992 12.037 1.00 0.00 N ATOM 0 H ASN A 29 -0.244 3.457 8.375 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.019 1.124 9.910 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.722 4.013 10.434 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.906 2.844 11.727 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.472 4.094 12.276 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.783 4.547 12.525 1.00 0.00 H new ATOM 385 N GLN A 30 -3.097 2.322 9.668 1.00 0.00 N ATOM 386 CA GLN A 30 -4.504 1.971 9.822 1.00 0.00 C ATOM 387 C GLN A 30 -4.796 0.610 9.199 1.00 0.00 C ATOM 388 O GLN A 30 -5.645 -0.137 9.687 1.00 0.00 O ATOM 389 CB GLN A 30 -5.391 3.040 9.180 1.00 0.00 C ATOM 390 CG GLN A 30 -5.741 4.183 10.119 1.00 0.00 C ATOM 391 CD GLN A 30 -6.139 3.703 11.500 1.00 0.00 C ATOM 392 OE1 GLN A 30 -5.405 3.892 12.471 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.307 3.079 11.597 1.00 0.00 N ATOM 0 H GLN A 30 -2.934 3.261 9.304 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.725 1.918 10.888 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.884 3.443 8.303 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.312 2.574 8.829 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.885 4.853 10.204 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.559 4.763 9.690 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.884 2.944 10.766 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.628 2.735 12.502 1.00 0.00 H new ATOM 402 N HIS A 31 -4.089 0.294 8.119 1.00 0.00 N ATOM 403 CA HIS A 31 -4.273 -0.978 7.430 1.00 0.00 C ATOM 404 C HIS A 31 -3.719 -2.131 8.262 1.00 0.00 C ATOM 405 O HIS A 31 -4.444 -3.066 8.606 1.00 0.00 O ATOM 406 CB HIS A 31 -3.589 -0.945 6.063 1.00 0.00 C ATOM 407 CG HIS A 31 -3.491 -2.290 5.410 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.595 -3.045 5.074 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.412 -3.012 5.028 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.199 -4.175 4.517 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.879 -4.180 4.476 1.00 0.00 N ATOM 0 H HIS A 31 -3.383 0.901 7.702 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.342 -1.136 7.289 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.139 -0.271 5.407 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.587 -0.532 6.177 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.565 -2.773 5.231 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.377 -2.724 5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.845 -4.962 4.156 1.00 0.00 H new ATOM 419 N LEU A 32 -2.431 -2.060 8.580 1.00 0.00 N ATOM 420 CA LEU A 32 -1.780 -3.099 9.370 1.00 0.00 C ATOM 421 C LEU A 32 -2.722 -3.638 10.442 1.00 0.00 C ATOM 422 O LEU A 32 -2.657 -4.813 10.805 1.00 0.00 O ATOM 423 CB LEU A 32 -0.509 -2.550 10.021 1.00 0.00 C ATOM 424 CG LEU A 32 0.610 -2.136 9.064 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.678 -1.345 9.803 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.217 -3.359 8.393 1.00 0.00 C ATOM 0 H LEU A 32 -1.817 -1.294 8.303 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.514 -3.918 8.701 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.780 -1.686 10.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.117 -3.306 10.701 1.00 0.00 H new ATOM 0 HG LEU A 32 0.184 -1.497 8.291 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.466 -1.059 9.106 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.233 -0.449 10.236 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.101 -1.960 10.597 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.011 -3.046 7.716 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.629 -4.024 9.152 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.446 -3.885 7.830 1.00 0.00 H new ATOM 438 N ARG A 33 -3.597 -2.773 10.944 1.00 0.00 N ATOM 439 CA ARG A 33 -4.553 -3.162 11.973 1.00 0.00 C ATOM 440 C ARG A 33 -5.113 -4.554 11.696 1.00 0.00 C ATOM 441 O ARG A 33 -5.157 -5.406 12.583 1.00 0.00 O ATOM 442 CB ARG A 33 -5.694 -2.147 12.050 1.00 0.00 C ATOM 443 CG ARG A 33 -5.306 -0.845 12.732 1.00 0.00 C ATOM 444 CD ARG A 33 -6.531 -0.042 13.140 1.00 0.00 C ATOM 445 NE ARG A 33 -7.295 -0.707 14.192 1.00 0.00 N ATOM 446 CZ ARG A 33 -6.957 -0.678 15.476 1.00 0.00 C ATOM 447 NH1 ARG A 33 -5.874 -0.019 15.865 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.703 -1.307 16.375 1.00 0.00 N ATOM 0 H ARG A 33 -3.663 -1.797 10.654 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.031 -3.183 12.929 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.043 -1.929 11.041 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.531 -2.594 12.587 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.701 -1.061 13.613 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.688 -0.251 12.059 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.220 0.944 13.486 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.170 0.112 12.270 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.134 -1.222 13.926 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.298 0.467 15.177 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.617 0.002 16.852 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.538 -1.814 16.080 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.442 -1.284 17.361 1.00 0.00 H new ATOM 462 N VAL A 34 -5.543 -4.777 10.457 1.00 0.00 N ATOM 463 CA VAL A 34 -6.101 -6.065 10.062 1.00 0.00 C ATOM 464 C VAL A 34 -5.139 -7.203 10.384 1.00 0.00 C ATOM 465 O VAL A 34 -5.550 -8.263 10.855 1.00 0.00 O ATOM 466 CB VAL A 34 -6.430 -6.096 8.558 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.363 -4.951 8.192 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.154 -6.039 7.732 1.00 0.00 C ATOM 0 H VAL A 34 -5.515 -4.082 9.710 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.021 -6.199 10.631 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.939 -7.034 8.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.585 -4.989 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.290 -5.042 8.759 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.884 -4.001 8.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.406 -6.062 6.672 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.615 -5.119 7.957 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.525 -6.896 7.974 1.00 0.00 H new ATOM 478 N HIS A 35 -3.854 -6.975 10.127 1.00 0.00 N ATOM 479 CA HIS A 35 -2.832 -7.981 10.391 1.00 0.00 C ATOM 480 C HIS A 35 -2.495 -8.037 11.878 1.00 0.00 C ATOM 481 O HIS A 35 -1.326 -8.003 12.263 1.00 0.00 O ATOM 482 CB HIS A 35 -1.570 -7.681 9.581 1.00 0.00 C ATOM 483 CG HIS A 35 -1.836 -7.435 8.128 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.623 -8.263 7.356 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.414 -6.445 7.306 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.673 -7.794 6.122 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.948 -6.691 6.065 1.00 0.00 N ATOM 0 H HIS A 35 -3.497 -6.103 9.737 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.226 -8.951 10.089 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.075 -6.807 10.005 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.878 -8.517 9.679 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.776 -5.616 7.576 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.215 -8.237 5.299 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.808 -6.116 5.234 1.00 0.00 H new