USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 128:sc= -0.0969 USER MOD Set 1.2: A 18 CYS SG : rot -51:sc= -0.79 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.188 K(o=-2.3,f=-5.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.6 K(o=-2.3,f=-5.4!) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= 0 (180deg=-1.86) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0423 USER MOD Single : A 14 SER OG : rot 13:sc= 0.86 USER MOD Single : A 16 ASN : amide:sc= -0.352 K(o=-0.35,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ -143:sc= 1.23 (180deg=0.335) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.11! K(o=-2.1!,f=-0.97) USER MOD Single : A 29 ASN : amide:sc= -1.34 K(o=-1.3,f=-0.75) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 4.145 4.821 -4.709 1.00 0.00 N ATOM 103 CA LYS A 11 3.821 5.224 -3.346 1.00 0.00 C ATOM 104 C LYS A 11 5.009 4.996 -2.416 1.00 0.00 C ATOM 105 O LYS A 11 5.727 4.002 -2.519 1.00 0.00 O ATOM 106 CB LYS A 11 2.605 4.446 -2.837 1.00 0.00 C ATOM 107 CG LYS A 11 1.281 5.134 -3.121 1.00 0.00 C ATOM 108 CD LYS A 11 0.758 4.788 -4.505 1.00 0.00 C ATOM 109 CE LYS A 11 -0.759 4.867 -4.563 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.244 6.274 -4.513 1.00 0.00 N ATOM 0 HA LYS A 11 3.586 6.288 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.598 3.458 -3.297 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.704 4.296 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.548 4.839 -2.370 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.406 6.214 -3.038 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.187 5.471 -5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.082 3.783 -4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.112 4.394 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.184 4.307 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.882 6.393 -3.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.433 6.917 -4.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.757 6.496 -5.390 1.00 0.00 H new ATOM 124 N PRO A 12 5.220 5.938 -1.484 1.00 0.00 N ATOM 125 CA PRO A 12 6.319 5.860 -0.516 1.00 0.00 C ATOM 126 C PRO A 12 6.110 4.752 0.510 1.00 0.00 C ATOM 127 O PRO A 12 7.066 4.117 0.956 1.00 0.00 O ATOM 128 CB PRO A 12 6.289 7.232 0.164 1.00 0.00 C ATOM 129 CG PRO A 12 4.883 7.700 0.012 1.00 0.00 C ATOM 130 CD PRO A 12 4.403 7.149 -1.303 1.00 0.00 C ATOM 0 HA PRO A 12 7.270 5.627 -0.996 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.571 7.159 1.214 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.989 7.922 -0.307 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.262 7.344 0.834 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.831 8.789 0.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.339 6.915 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.553 7.860 -2.115 1.00 0.00 H new ATOM 138 N TYR A 13 4.855 4.525 0.882 1.00 0.00 N ATOM 139 CA TYR A 13 4.522 3.494 1.857 1.00 0.00 C ATOM 140 C TYR A 13 3.957 2.255 1.170 1.00 0.00 C ATOM 141 O TYR A 13 3.322 2.349 0.119 1.00 0.00 O ATOM 142 CB TYR A 13 3.513 4.031 2.874 1.00 0.00 C ATOM 143 CG TYR A 13 3.935 5.334 3.515 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.723 5.344 4.660 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.545 6.554 2.977 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.110 6.532 5.249 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.929 7.747 3.559 1.00 0.00 C ATOM 148 CZ TYR A 13 4.711 7.731 4.695 1.00 0.00 C ATOM 149 OH TYR A 13 5.094 8.916 5.279 1.00 0.00 O ATOM 0 H TYR A 13 4.052 5.041 0.523 1.00 0.00 H new ATOM 0 HA TYR A 13 5.438 3.213 2.377 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.552 4.173 2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.363 3.284 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.038 4.408 5.096 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.931 6.570 2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.722 6.522 6.139 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.619 8.687 3.127 1.00 0.00 H new ATOM 0 HH TYR A 13 4.730 9.667 4.765 1.00 0.00 H new ATOM 159 N SER A 14 4.192 1.093 1.771 1.00 0.00 N ATOM 160 CA SER A 14 3.710 -0.166 1.216 1.00 0.00 C ATOM 161 C SER A 14 3.639 -1.243 2.294 1.00 0.00 C ATOM 162 O SER A 14 4.518 -1.339 3.151 1.00 0.00 O ATOM 163 CB SER A 14 4.621 -0.628 0.077 1.00 0.00 C ATOM 164 OG SER A 14 4.407 0.143 -1.093 1.00 0.00 O ATOM 0 H SER A 14 4.713 0.997 2.642 1.00 0.00 H new ATOM 0 HA SER A 14 2.706 -0.001 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.663 -0.546 0.385 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.434 -1.680 -0.138 1.00 0.00 H new ATOM 0 HG SER A 14 3.878 0.937 -0.869 1.00 0.00 H new ATOM 170 N CYS A 15 2.586 -2.053 2.245 1.00 0.00 N ATOM 171 CA CYS A 15 2.398 -3.123 3.216 1.00 0.00 C ATOM 172 C CYS A 15 3.195 -4.363 2.821 1.00 0.00 C ATOM 173 O CYS A 15 3.101 -4.840 1.691 1.00 0.00 O ATOM 174 CB CYS A 15 0.914 -3.475 3.337 1.00 0.00 C ATOM 175 SG CYS A 15 0.585 -4.998 4.281 1.00 0.00 S ATOM 0 H CYS A 15 1.850 -1.988 1.542 1.00 0.00 H new ATOM 0 HA CYS A 15 2.762 -2.771 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.393 -2.645 3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.494 -3.583 2.337 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.287 -4.751 5.213 1.00 0.00 H new ATOM 180 N ASN A 16 3.980 -4.880 3.761 1.00 0.00 N ATOM 181 CA ASN A 16 4.794 -6.064 3.511 1.00 0.00 C ATOM 182 C ASN A 16 4.183 -7.294 4.175 1.00 0.00 C ATOM 183 O ASN A 16 4.894 -8.129 4.733 1.00 0.00 O ATOM 184 CB ASN A 16 6.218 -5.847 4.026 1.00 0.00 C ATOM 185 CG ASN A 16 6.304 -5.923 5.538 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.448 -5.393 6.247 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.341 -6.584 6.039 1.00 0.00 N ATOM 0 H ASN A 16 4.070 -4.498 4.702 1.00 0.00 H new ATOM 0 HA ASN A 16 4.826 -6.232 2.435 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.878 -6.597 3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.577 -4.873 3.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.452 -6.668 7.049 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.026 -7.008 5.413 1.00 0.00 H new ATOM 194 N VAL A 17 2.859 -7.399 4.109 1.00 0.00 N ATOM 195 CA VAL A 17 2.152 -8.528 4.702 1.00 0.00 C ATOM 196 C VAL A 17 1.222 -9.187 3.689 1.00 0.00 C ATOM 197 O VAL A 17 1.319 -10.386 3.430 1.00 0.00 O ATOM 198 CB VAL A 17 1.330 -8.093 5.930 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.574 -9.277 6.514 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.232 -7.457 6.976 1.00 0.00 C ATOM 0 H VAL A 17 2.255 -6.716 3.651 1.00 0.00 H new ATOM 0 HA VAL A 17 2.909 -9.246 5.017 1.00 0.00 H new ATOM 0 HB VAL A 17 0.600 -7.349 5.612 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.001 -8.950 7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.102 -9.683 5.762 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.283 -10.047 6.818 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.635 -7.156 7.837 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.987 -8.177 7.292 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.722 -6.582 6.550 1.00 0.00 H new ATOM 210 N CYS A 18 0.320 -8.395 3.119 1.00 0.00 N ATOM 211 CA CYS A 18 -0.628 -8.900 2.134 1.00 0.00 C ATOM 212 C CYS A 18 -0.276 -8.402 0.735 1.00 0.00 C ATOM 213 O CYS A 18 -0.268 -9.172 -0.225 1.00 0.00 O ATOM 214 CB CYS A 18 -2.051 -8.469 2.497 1.00 0.00 C ATOM 215 SG CYS A 18 -2.347 -6.678 2.345 1.00 0.00 S ATOM 0 H CYS A 18 0.226 -7.400 3.323 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.573 -9.989 2.138 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.755 -8.999 1.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.262 -8.776 3.522 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.421 -6.029 2.986 1.00 0.00 H new ATOM 220 N GLY A 19 0.015 -7.109 0.628 1.00 0.00 N ATOM 221 CA GLY A 19 0.364 -6.531 -0.656 1.00 0.00 C ATOM 222 C GLY A 19 -0.456 -5.298 -0.979 1.00 0.00 C ATOM 223 O GLY A 19 -1.255 -5.302 -1.916 1.00 0.00 O ATOM 0 H GLY A 19 0.015 -6.452 1.408 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.422 -6.270 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.218 -7.276 -1.438 1.00 0.00 H new ATOM 227 N LYS A 20 -0.261 -4.239 -0.201 1.00 0.00 N ATOM 228 CA LYS A 20 -0.988 -2.992 -0.407 1.00 0.00 C ATOM 229 C LYS A 20 -0.033 -1.804 -0.441 1.00 0.00 C ATOM 230 O LYS A 20 1.139 -1.927 -0.085 1.00 0.00 O ATOM 231 CB LYS A 20 -2.026 -2.794 0.700 1.00 0.00 C ATOM 232 CG LYS A 20 -3.176 -1.885 0.300 1.00 0.00 C ATOM 233 CD LYS A 20 -4.405 -2.130 1.160 1.00 0.00 C ATOM 234 CE LYS A 20 -5.595 -1.317 0.674 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.400 0.142 0.899 1.00 0.00 N ATOM 0 H LYS A 20 0.396 -4.219 0.579 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.498 -3.053 -1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.426 -3.766 0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.533 -2.377 1.578 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.867 -0.844 0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.425 -2.051 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.656 -3.191 1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.184 -1.870 2.195 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.752 -1.503 -0.389 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.496 -1.647 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.306 0.576 1.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.709 0.286 1.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.049 0.584 0.026 1.00 0.00 H new ATOM 249 N ALA A 21 -0.541 -0.653 -0.869 1.00 0.00 N ATOM 250 CA ALA A 21 0.266 0.558 -0.945 1.00 0.00 C ATOM 251 C ALA A 21 -0.520 1.773 -0.466 1.00 0.00 C ATOM 252 O ALA A 21 -1.744 1.823 -0.592 1.00 0.00 O ATOM 253 CB ALA A 21 0.760 0.774 -2.368 1.00 0.00 C ATOM 0 H ALA A 21 -1.509 -0.534 -1.169 1.00 0.00 H new ATOM 0 HA ALA A 21 1.127 0.433 -0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.361 1.682 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.367 -0.078 -2.676 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.094 0.873 -3.038 1.00 0.00 H new ATOM 259 N PHE A 22 0.190 2.751 0.086 1.00 0.00 N ATOM 260 CA PHE A 22 -0.442 3.966 0.586 1.00 0.00 C ATOM 261 C PHE A 22 0.421 5.190 0.291 1.00 0.00 C ATOM 262 O PHE A 22 1.606 5.067 -0.018 1.00 0.00 O ATOM 263 CB PHE A 22 -0.690 3.855 2.092 1.00 0.00 C ATOM 264 CG PHE A 22 -1.485 2.641 2.480 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.874 1.404 2.597 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.845 2.738 2.728 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.604 0.285 2.953 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.580 1.624 3.085 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.958 0.396 3.199 1.00 0.00 C ATOM 0 H PHE A 22 1.203 2.726 0.198 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.397 4.085 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.269 3.832 2.609 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.215 4.748 2.433 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.185 1.312 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.336 3.696 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.116 -0.675 3.039 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.639 1.713 3.275 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.530 -0.476 3.480 1.00 0.00 H new ATOM 279 N VAL A 23 -0.183 6.370 0.388 1.00 0.00 N ATOM 280 CA VAL A 23 0.529 7.616 0.132 1.00 0.00 C ATOM 281 C VAL A 23 1.124 8.183 1.416 1.00 0.00 C ATOM 282 O VAL A 23 2.230 8.724 1.415 1.00 0.00 O ATOM 283 CB VAL A 23 -0.397 8.672 -0.501 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.366 9.961 -0.768 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.018 8.135 -1.782 1.00 0.00 C ATOM 0 H VAL A 23 -1.164 6.489 0.642 1.00 0.00 H new ATOM 0 HA VAL A 23 1.333 7.383 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.201 8.893 0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.305 10.695 -1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.759 10.353 0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.192 9.760 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.669 8.893 -2.216 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.229 7.884 -2.491 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.601 7.242 -1.557 1.00 0.00 H new ATOM 295 N LEU A 24 0.383 8.055 2.511 1.00 0.00 N ATOM 296 CA LEU A 24 0.837 8.555 3.805 1.00 0.00 C ATOM 297 C LEU A 24 1.158 7.402 4.751 1.00 0.00 C ATOM 298 O LEU A 24 0.844 6.246 4.467 1.00 0.00 O ATOM 299 CB LEU A 24 -0.228 9.459 4.427 1.00 0.00 C ATOM 300 CG LEU A 24 -0.754 10.587 3.538 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.952 11.263 4.187 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.346 11.600 3.257 1.00 0.00 C ATOM 0 H LEU A 24 -0.534 7.610 2.529 1.00 0.00 H new ATOM 0 HA LEU A 24 1.747 9.134 3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.071 8.838 4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.184 9.901 5.334 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.076 10.157 2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.313 12.063 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.746 10.531 4.337 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.657 11.680 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.045 12.396 2.623 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.698 12.025 4.197 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.174 11.106 2.749 1.00 0.00 H new ATOM 314 N SER A 25 1.783 7.725 5.879 1.00 0.00 N ATOM 315 CA SER A 25 2.148 6.717 6.867 1.00 0.00 C ATOM 316 C SER A 25 0.945 6.338 7.725 1.00 0.00 C ATOM 317 O SER A 25 0.700 5.160 7.984 1.00 0.00 O ATOM 318 CB SER A 25 3.282 7.230 7.756 1.00 0.00 C ATOM 319 OG SER A 25 3.839 6.181 8.528 1.00 0.00 O ATOM 0 H SER A 25 2.047 8.677 6.131 1.00 0.00 H new ATOM 0 HA SER A 25 2.488 5.828 6.335 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.057 7.682 7.137 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.906 8.011 8.416 1.00 0.00 H new ATOM 0 HG SER A 25 4.563 6.534 9.086 1.00 0.00 H new ATOM 325 N ALA A 26 0.198 7.345 8.164 1.00 0.00 N ATOM 326 CA ALA A 26 -0.980 7.119 8.992 1.00 0.00 C ATOM 327 C ALA A 26 -1.925 6.115 8.339 1.00 0.00 C ATOM 328 O ALA A 26 -2.416 5.194 8.993 1.00 0.00 O ATOM 329 CB ALA A 26 -1.702 8.433 9.254 1.00 0.00 C ATOM 0 H ALA A 26 0.388 8.326 7.960 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.650 6.703 9.944 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.580 8.249 9.874 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.031 9.120 9.770 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.013 8.873 8.306 1.00 0.00 H new ATOM 335 N HIS A 27 -2.176 6.300 7.047 1.00 0.00 N ATOM 336 CA HIS A 27 -3.063 5.410 6.306 1.00 0.00 C ATOM 337 C HIS A 27 -2.571 3.967 6.381 1.00 0.00 C ATOM 338 O HIS A 27 -3.358 3.042 6.590 1.00 0.00 O ATOM 339 CB HIS A 27 -3.160 5.852 4.846 1.00 0.00 C ATOM 340 CG HIS A 27 -3.887 7.149 4.660 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.715 7.956 3.556 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.793 7.776 5.446 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.482 9.025 3.670 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.147 8.940 4.808 1.00 0.00 N ATOM 0 H HIS A 27 -1.778 7.057 6.492 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.052 5.463 6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.155 5.946 4.436 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.666 5.076 4.273 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.168 7.427 6.397 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.553 9.831 2.955 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.815 9.627 5.157 1.00 0.00 H new ATOM 352 N LEU A 28 -1.267 3.782 6.209 1.00 0.00 N ATOM 353 CA LEU A 28 -0.671 2.452 6.257 1.00 0.00 C ATOM 354 C LEU A 28 -0.878 1.810 7.625 1.00 0.00 C ATOM 355 O LEU A 28 -1.333 0.672 7.725 1.00 0.00 O ATOM 356 CB LEU A 28 0.824 2.530 5.939 1.00 0.00 C ATOM 357 CG LEU A 28 1.648 1.287 6.277 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.262 0.128 5.370 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.135 1.585 6.161 1.00 0.00 C ATOM 0 H LEU A 28 -0.602 4.536 6.035 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.165 1.833 5.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.938 2.739 4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.246 3.379 6.478 1.00 0.00 H new ATOM 0 HG LEU A 28 1.435 1.002 7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.859 -0.748 5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.205 -0.102 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.446 0.402 4.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.706 0.689 6.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.365 1.896 5.142 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.401 2.384 6.853 1.00 0.00 H new ATOM 371 N ASN A 29 -0.544 2.551 8.677 1.00 0.00 N ATOM 372 CA ASN A 29 -0.695 2.055 10.040 1.00 0.00 C ATOM 373 C ASN A 29 -2.084 1.459 10.251 1.00 0.00 C ATOM 374 O ASN A 29 -2.220 0.311 10.672 1.00 0.00 O ATOM 375 CB ASN A 29 -0.453 3.182 11.045 1.00 0.00 C ATOM 376 CG ASN A 29 0.853 3.911 10.794 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.842 3.308 10.377 1.00 0.00 O ATOM 378 ND2 ASN A 29 0.862 5.214 11.047 1.00 0.00 N ATOM 0 H ASN A 29 -0.167 3.497 8.612 1.00 0.00 H new ATOM 0 HA ASN A 29 0.045 1.271 10.199 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.278 3.893 10.995 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.448 2.770 12.054 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.712 5.757 10.897 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.019 5.672 11.392 1.00 0.00 H new ATOM 385 N GLN A 30 -3.111 2.248 9.954 1.00 0.00 N ATOM 386 CA GLN A 30 -4.490 1.799 10.112 1.00 0.00 C ATOM 387 C GLN A 30 -4.695 0.434 9.462 1.00 0.00 C ATOM 388 O GLN A 30 -5.350 -0.442 10.028 1.00 0.00 O ATOM 389 CB GLN A 30 -5.453 2.818 9.501 1.00 0.00 C ATOM 390 CG GLN A 30 -5.584 4.095 10.314 1.00 0.00 C ATOM 391 CD GLN A 30 -6.433 5.143 9.622 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.953 4.916 8.529 1.00 0.00 O ATOM 393 NE2 GLN A 30 -6.579 6.301 10.257 1.00 0.00 N ATOM 0 H GLN A 30 -3.015 3.201 9.603 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.697 1.708 11.178 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.113 3.070 8.497 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.437 2.360 9.399 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.022 3.860 11.284 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.592 4.504 10.503 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.130 6.447 11.161 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.140 7.044 9.840 1.00 0.00 H new ATOM 402 N HIS A 31 -4.131 0.261 8.271 1.00 0.00 N ATOM 403 CA HIS A 31 -4.252 -0.998 7.544 1.00 0.00 C ATOM 404 C HIS A 31 -3.677 -2.153 8.359 1.00 0.00 C ATOM 405 O HIS A 31 -4.322 -3.189 8.527 1.00 0.00 O ATOM 406 CB HIS A 31 -3.537 -0.904 6.196 1.00 0.00 C ATOM 407 CG HIS A 31 -3.499 -2.200 5.446 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.623 -2.795 4.914 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.463 -3.015 5.140 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.281 -3.921 4.314 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.975 -4.078 4.436 1.00 0.00 N ATOM 0 H HIS A 31 -3.586 0.976 7.789 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.311 -1.189 7.372 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.034 -0.153 5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.516 -0.558 6.359 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.571 -2.424 4.974 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.427 -2.859 5.401 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.954 -4.598 3.810 1.00 0.00 H new ATOM 419 N LEU A 32 -2.462 -1.968 8.861 1.00 0.00 N ATOM 420 CA LEU A 32 -1.799 -2.995 9.658 1.00 0.00 C ATOM 421 C LEU A 32 -2.781 -3.658 10.618 1.00 0.00 C ATOM 422 O LEU A 32 -2.609 -4.817 10.996 1.00 0.00 O ATOM 423 CB LEU A 32 -0.634 -2.388 10.441 1.00 0.00 C ATOM 424 CG LEU A 32 0.483 -1.762 9.605 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.452 -0.999 10.495 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.217 -2.832 8.809 1.00 0.00 C ATOM 0 H LEU A 32 -1.915 -1.117 8.731 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.415 -3.755 8.978 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -1.031 -1.625 11.110 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.199 -3.166 11.068 1.00 0.00 H new ATOM 0 HG LEU A 32 0.035 -1.058 8.903 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.240 -0.560 9.883 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.917 -0.207 11.020 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.894 -1.682 11.221 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.008 -2.369 8.220 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.653 -3.560 9.493 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.516 -3.335 8.143 1.00 0.00 H new ATOM 438 N ARG A 33 -3.813 -2.916 11.007 1.00 0.00 N ATOM 439 CA ARG A 33 -4.824 -3.432 11.922 1.00 0.00 C ATOM 440 C ARG A 33 -5.311 -4.807 11.474 1.00 0.00 C ATOM 441 O ARG A 33 -5.245 -5.777 12.230 1.00 0.00 O ATOM 442 CB ARG A 33 -6.005 -2.464 12.009 1.00 0.00 C ATOM 443 CG ARG A 33 -5.678 -1.167 12.730 1.00 0.00 C ATOM 444 CD ARG A 33 -6.869 -0.221 12.742 1.00 0.00 C ATOM 445 NE ARG A 33 -7.859 -0.601 13.746 1.00 0.00 N ATOM 446 CZ ARG A 33 -8.793 0.225 14.206 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.864 1.469 13.753 1.00 0.00 N ATOM 448 NH2 ARG A 33 -9.660 -0.195 15.119 1.00 0.00 N ATOM 0 H ARG A 33 -3.971 -1.955 10.703 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.370 -3.530 12.908 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.349 -2.233 11.001 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.831 -2.957 12.522 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.375 -1.385 13.754 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.832 -0.682 12.243 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.524 0.794 12.939 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.336 -0.213 11.757 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.832 -1.552 14.114 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.201 1.794 13.050 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.582 2.101 14.108 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.610 -1.152 15.468 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.377 0.439 15.472 1.00 0.00 H new ATOM 462 N VAL A 34 -5.800 -4.883 10.240 1.00 0.00 N ATOM 463 CA VAL A 34 -6.298 -6.139 9.692 1.00 0.00 C ATOM 464 C VAL A 34 -5.295 -7.267 9.903 1.00 0.00 C ATOM 465 O VAL A 34 -5.649 -8.446 9.852 1.00 0.00 O ATOM 466 CB VAL A 34 -6.603 -6.013 8.187 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.554 -4.854 7.930 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.315 -5.841 7.396 1.00 0.00 C ATOM 0 H VAL A 34 -5.862 -4.090 9.601 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.220 -6.373 10.224 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.088 -6.931 7.854 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.758 -4.781 6.862 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.487 -5.023 8.467 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.099 -3.926 8.277 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.549 -5.754 6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.801 -4.940 7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.672 -6.706 7.556 1.00 0.00 H new ATOM 478 N HIS A 35 -4.040 -6.899 10.142 1.00 0.00 N ATOM 479 CA HIS A 35 -2.984 -7.880 10.362 1.00 0.00 C ATOM 480 C HIS A 35 -2.646 -7.991 11.846 1.00 0.00 C ATOM 481 O HIS A 35 -1.479 -8.096 12.222 1.00 0.00 O ATOM 482 CB HIS A 35 -1.733 -7.501 9.570 1.00 0.00 C ATOM 483 CG HIS A 35 -1.994 -7.266 8.114 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.759 -8.113 7.340 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.589 -6.271 7.291 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.812 -7.650 6.104 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.110 -6.533 6.048 1.00 0.00 N ATOM 0 H HIS A 35 -3.730 -5.928 10.188 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.345 -8.849 10.016 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.298 -6.600 10.003 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.993 -8.294 9.675 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.971 -5.428 7.562 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.340 -8.107 5.280 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.976 -5.958 5.216 1.00 0.00 H new