USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 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 -140:sc= -0.678 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.122 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.326 K(o=-3,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.48 K(o=-3,f=-7.6!) 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= -0.488 K(o=-0.49,f=0.21) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.19! K(o=-2.2!,f=-1.1) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 GLN : amide:sc= -0.713 X(o=-0.71,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.841 4.691 -4.581 1.00 0.00 N ATOM 103 CA LYS A 11 3.581 5.192 -3.237 1.00 0.00 C ATOM 104 C LYS A 11 4.802 5.005 -2.341 1.00 0.00 C ATOM 105 O LYS A 11 5.526 4.014 -2.437 1.00 0.00 O ATOM 106 CB LYS A 11 2.374 4.476 -2.628 1.00 0.00 C ATOM 107 CG LYS A 11 1.047 5.147 -2.941 1.00 0.00 C ATOM 108 CD LYS A 11 0.717 5.064 -4.422 1.00 0.00 C ATOM 109 CE LYS A 11 1.265 6.262 -5.183 1.00 0.00 C ATOM 110 NZ LYS A 11 0.976 6.173 -6.641 1.00 0.00 N ATOM 0 HA LYS A 11 3.365 6.258 -3.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.348 3.450 -2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.500 4.425 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.253 4.673 -2.363 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.085 6.192 -2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.133 4.146 -4.838 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.364 5.012 -4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.830 7.177 -4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.342 6.328 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.366 7.008 -7.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.413 5.313 -7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.053 6.136 -6.789 1.00 0.00 H new ATOM 124 N PRO A 12 5.035 5.977 -1.446 1.00 0.00 N ATOM 125 CA PRO A 12 6.166 5.940 -0.515 1.00 0.00 C ATOM 126 C PRO A 12 6.003 4.863 0.553 1.00 0.00 C ATOM 127 O PRO A 12 6.984 4.403 1.138 1.00 0.00 O ATOM 128 CB PRO A 12 6.146 7.332 0.123 1.00 0.00 C ATOM 129 CG PRO A 12 4.731 7.782 0.004 1.00 0.00 C ATOM 130 CD PRO A 12 4.213 7.186 -1.276 1.00 0.00 C ATOM 0 HA PRO A 12 7.102 5.701 -1.020 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.463 7.295 1.165 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.823 8.014 -0.392 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.142 7.446 0.857 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.668 8.870 -0.019 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.152 6.944 -1.206 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.329 7.872 -2.115 1.00 0.00 H new ATOM 138 N TYR A 13 4.760 4.466 0.800 1.00 0.00 N ATOM 139 CA TYR A 13 4.470 3.444 1.799 1.00 0.00 C ATOM 140 C TYR A 13 3.926 2.179 1.141 1.00 0.00 C ATOM 141 O TYR A 13 3.225 2.242 0.132 1.00 0.00 O ATOM 142 CB TYR A 13 3.463 3.972 2.822 1.00 0.00 C ATOM 143 CG TYR A 13 3.892 5.263 3.482 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.689 5.252 4.621 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.501 6.493 2.969 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.083 6.428 5.229 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.892 7.675 3.569 1.00 0.00 C ATOM 148 CZ TYR A 13 4.682 7.637 4.698 1.00 0.00 C ATOM 149 OH TYR A 13 5.072 8.812 5.300 1.00 0.00 O ATOM 0 H TYR A 13 3.938 4.836 0.323 1.00 0.00 H new ATOM 0 HA TYR A 13 5.401 3.196 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.504 4.127 2.328 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.307 3.215 3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.006 4.307 5.038 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.880 6.526 2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.701 6.402 6.114 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.580 8.623 3.156 1.00 0.00 H new ATOM 0 HH TYR A 13 4.706 9.572 4.801 1.00 0.00 H new ATOM 159 N SER A 14 4.256 1.030 1.722 1.00 0.00 N ATOM 160 CA SER A 14 3.805 -0.252 1.193 1.00 0.00 C ATOM 161 C SER A 14 3.643 -1.276 2.312 1.00 0.00 C ATOM 162 O SER A 14 4.465 -1.350 3.225 1.00 0.00 O ATOM 163 CB SER A 14 4.794 -0.773 0.149 1.00 0.00 C ATOM 164 OG SER A 14 6.026 -1.133 0.749 1.00 0.00 O ATOM 0 H SER A 14 4.834 0.961 2.559 1.00 0.00 H new ATOM 0 HA SER A 14 2.835 -0.100 0.720 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.368 -1.637 -0.361 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.965 -0.008 -0.609 1.00 0.00 H new ATOM 0 HG SER A 14 6.640 -1.464 0.061 1.00 0.00 H new ATOM 170 N CYS A 15 2.575 -2.064 2.234 1.00 0.00 N ATOM 171 CA CYS A 15 2.303 -3.084 3.240 1.00 0.00 C ATOM 172 C CYS A 15 3.066 -4.369 2.932 1.00 0.00 C ATOM 173 O CYS A 15 2.826 -5.017 1.914 1.00 0.00 O ATOM 174 CB CYS A 15 0.802 -3.374 3.308 1.00 0.00 C ATOM 175 SG CYS A 15 0.373 -4.843 4.297 1.00 0.00 S ATOM 0 H CYS A 15 1.884 -2.016 1.485 1.00 0.00 H new ATOM 0 HA CYS A 15 2.638 -2.705 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.294 -2.506 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.422 -3.507 2.295 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.583 -5.499 3.708 1.00 0.00 H new ATOM 180 N ASN A 16 3.987 -4.730 3.819 1.00 0.00 N ATOM 181 CA ASN A 16 4.786 -5.937 3.643 1.00 0.00 C ATOM 182 C ASN A 16 4.138 -7.127 4.345 1.00 0.00 C ATOM 183 O ASN A 16 4.811 -7.907 5.019 1.00 0.00 O ATOM 184 CB ASN A 16 6.201 -5.721 4.184 1.00 0.00 C ATOM 185 CG ASN A 16 6.207 -5.339 5.652 1.00 0.00 C ATOM 186 OD1 ASN A 16 6.098 -6.197 6.528 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.333 -4.046 5.926 1.00 0.00 N ATOM 0 H ASN A 16 4.199 -4.204 4.667 1.00 0.00 H new ATOM 0 HA ASN A 16 4.841 -6.153 2.576 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.783 -6.632 4.046 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.693 -4.939 3.606 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.342 -3.729 6.895 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.421 -3.370 5.167 1.00 0.00 H new ATOM 194 N VAL A 17 2.825 -7.260 4.182 1.00 0.00 N ATOM 195 CA VAL A 17 2.085 -8.355 4.798 1.00 0.00 C ATOM 196 C VAL A 17 1.189 -9.053 3.781 1.00 0.00 C ATOM 197 O VAL A 17 1.327 -10.252 3.536 1.00 0.00 O ATOM 198 CB VAL A 17 1.221 -7.857 5.971 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.452 -9.012 6.595 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.085 -7.158 7.010 1.00 0.00 C ATOM 0 H VAL A 17 2.252 -6.623 3.628 1.00 0.00 H new ATOM 0 HA VAL A 17 2.822 -9.064 5.175 1.00 0.00 H new ATOM 0 HB VAL A 17 0.499 -7.136 5.588 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.153 -8.641 7.422 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.197 -9.464 5.845 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.154 -9.759 6.965 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.458 -6.813 7.832 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.831 -7.855 7.391 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.586 -6.305 6.552 1.00 0.00 H new ATOM 210 N CYS A 18 0.271 -8.295 3.190 1.00 0.00 N ATOM 211 CA CYS A 18 -0.648 -8.840 2.199 1.00 0.00 C ATOM 212 C CYS A 18 -0.295 -8.345 0.799 1.00 0.00 C ATOM 213 O CYS A 18 -0.284 -9.117 -0.159 1.00 0.00 O ATOM 214 CB CYS A 18 -2.088 -8.451 2.541 1.00 0.00 C ATOM 215 SG CYS A 18 -2.457 -6.683 2.305 1.00 0.00 S ATOM 0 H CYS A 18 0.144 -7.301 3.381 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.558 -9.926 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.768 -9.039 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.288 -8.718 3.579 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.698 -6.453 2.618 1.00 0.00 H new ATOM 220 N GLY A 19 -0.007 -7.052 0.690 1.00 0.00 N ATOM 221 CA GLY A 19 0.343 -6.476 -0.595 1.00 0.00 C ATOM 222 C GLY A 19 -0.498 -5.261 -0.935 1.00 0.00 C ATOM 223 O GLY A 19 -1.356 -5.317 -1.816 1.00 0.00 O ATOM 0 H GLY A 19 -0.010 -6.393 1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.396 -6.195 -0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.219 -7.229 -1.373 1.00 0.00 H new ATOM 227 N LYS A 20 -0.253 -4.159 -0.233 1.00 0.00 N ATOM 228 CA LYS A 20 -0.994 -2.925 -0.464 1.00 0.00 C ATOM 229 C LYS A 20 -0.052 -1.726 -0.514 1.00 0.00 C ATOM 230 O LYS A 20 1.154 -1.864 -0.309 1.00 0.00 O ATOM 231 CB LYS A 20 -2.038 -2.720 0.636 1.00 0.00 C ATOM 232 CG LYS A 20 -3.203 -1.842 0.212 1.00 0.00 C ATOM 233 CD LYS A 20 -4.456 -2.152 1.014 1.00 0.00 C ATOM 234 CE LYS A 20 -5.706 -1.637 0.316 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.924 -0.186 0.570 1.00 0.00 N ATOM 0 H LYS A 20 0.453 -4.096 0.500 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.499 -3.009 -1.426 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.421 -3.692 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.555 -2.274 1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.936 -0.793 0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.403 -1.989 -0.849 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.538 -3.229 1.161 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.378 -1.700 2.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.620 -1.809 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.573 -2.201 0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.785 0.127 0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.031 -0.025 1.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.108 0.354 0.218 1.00 0.00 H new ATOM 249 N ALA A 21 -0.610 -0.551 -0.786 1.00 0.00 N ATOM 250 CA ALA A 21 0.180 0.671 -0.860 1.00 0.00 C ATOM 251 C ALA A 21 -0.594 1.860 -0.300 1.00 0.00 C ATOM 252 O ALA A 21 -1.826 1.865 -0.297 1.00 0.00 O ATOM 253 CB ALA A 21 0.601 0.942 -2.297 1.00 0.00 C ATOM 0 H ALA A 21 -1.607 -0.420 -0.959 1.00 0.00 H new ATOM 0 HA ALA A 21 1.074 0.534 -0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.190 1.858 -2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.200 0.109 -2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.286 1.054 -2.921 1.00 0.00 H new ATOM 259 N PHE A 22 0.135 2.865 0.174 1.00 0.00 N ATOM 260 CA PHE A 22 -0.484 4.058 0.738 1.00 0.00 C ATOM 261 C PHE A 22 0.374 5.292 0.476 1.00 0.00 C ATOM 262 O PHE A 22 1.589 5.192 0.305 1.00 0.00 O ATOM 263 CB PHE A 22 -0.700 3.884 2.243 1.00 0.00 C ATOM 264 CG PHE A 22 -1.461 2.639 2.599 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.802 1.430 2.756 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.834 2.677 2.778 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.500 0.283 3.083 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.537 1.533 3.106 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.869 0.334 3.259 1.00 0.00 C ATOM 0 H PHE A 22 1.155 2.877 0.179 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.450 4.199 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.269 3.863 2.741 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.237 4.751 2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.269 1.384 2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.362 3.612 2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.975 -0.653 3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.607 1.577 3.242 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.416 -0.561 3.516 1.00 0.00 H new ATOM 279 N VAL A 23 -0.267 6.456 0.444 1.00 0.00 N ATOM 280 CA VAL A 23 0.437 7.710 0.203 1.00 0.00 C ATOM 281 C VAL A 23 1.054 8.250 1.488 1.00 0.00 C ATOM 282 O VAL A 23 2.162 8.788 1.479 1.00 0.00 O ATOM 283 CB VAL A 23 -0.504 8.777 -0.389 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.238 10.088 -0.595 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.109 8.286 -1.696 1.00 0.00 C ATOM 0 H VAL A 23 -1.273 6.557 0.582 1.00 0.00 H new ATOM 0 HA VAL A 23 1.229 7.495 -0.515 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.315 8.954 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.443 10.829 -1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.619 10.445 0.362 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.070 9.931 -1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.771 9.052 -2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.312 8.080 -2.411 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.678 7.374 -1.514 1.00 0.00 H new ATOM 295 N LEU A 24 0.331 8.103 2.592 1.00 0.00 N ATOM 296 CA LEU A 24 0.807 8.575 3.888 1.00 0.00 C ATOM 297 C LEU A 24 1.141 7.403 4.805 1.00 0.00 C ATOM 298 O LEU A 24 0.825 6.253 4.501 1.00 0.00 O ATOM 299 CB LEU A 24 -0.246 9.469 4.546 1.00 0.00 C ATOM 300 CG LEU A 24 -0.811 10.591 3.676 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.116 11.112 4.258 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.200 11.719 3.536 1.00 0.00 C ATOM 0 H LEU A 24 -0.588 7.660 2.616 1.00 0.00 H new ATOM 0 HA LEU A 24 1.715 9.155 3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.073 8.840 4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.191 9.914 5.440 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.014 10.188 2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.504 11.910 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.843 10.301 4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.938 11.498 5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.220 12.509 2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.436 12.121 4.521 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.110 11.337 3.073 1.00 0.00 H new ATOM 314 N SER A 25 1.781 7.703 5.931 1.00 0.00 N ATOM 315 CA SER A 25 2.159 6.675 6.893 1.00 0.00 C ATOM 316 C SER A 25 0.953 6.226 7.712 1.00 0.00 C ATOM 317 O SER A 25 0.755 5.034 7.945 1.00 0.00 O ATOM 318 CB SER A 25 3.256 7.196 7.824 1.00 0.00 C ATOM 319 OG SER A 25 3.412 6.351 8.951 1.00 0.00 O ATOM 0 H SER A 25 2.048 8.650 6.199 1.00 0.00 H new ATOM 0 HA SER A 25 2.539 5.817 6.339 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.199 7.260 7.280 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.009 8.205 8.154 1.00 0.00 H new ATOM 0 HG SER A 25 4.120 6.705 9.530 1.00 0.00 H new ATOM 325 N ALA A 26 0.149 7.192 8.146 1.00 0.00 N ATOM 326 CA ALA A 26 -1.040 6.898 8.938 1.00 0.00 C ATOM 327 C ALA A 26 -1.939 5.893 8.225 1.00 0.00 C ATOM 328 O ALA A 26 -2.395 4.918 8.824 1.00 0.00 O ATOM 329 CB ALA A 26 -1.806 8.178 9.234 1.00 0.00 C ATOM 0 H ALA A 26 0.299 8.184 7.963 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.719 6.454 9.880 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.691 7.944 9.826 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.168 8.863 9.792 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.109 8.645 8.297 1.00 0.00 H new ATOM 335 N HIS A 27 -2.191 6.138 6.943 1.00 0.00 N ATOM 336 CA HIS A 27 -3.037 5.254 6.149 1.00 0.00 C ATOM 337 C HIS A 27 -2.496 3.827 6.162 1.00 0.00 C ATOM 338 O HIS A 27 -3.254 2.866 6.303 1.00 0.00 O ATOM 339 CB HIS A 27 -3.132 5.762 4.710 1.00 0.00 C ATOM 340 CG HIS A 27 -3.945 7.012 4.568 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.804 7.885 3.510 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.913 7.533 5.358 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.649 8.890 3.656 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.334 8.700 4.769 1.00 0.00 N ATOM 0 H HIS A 27 -1.822 6.940 6.432 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.033 5.250 6.592 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.127 5.947 4.332 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.568 4.982 4.086 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.285 7.110 6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.761 9.725 2.980 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.058 9.320 5.132 1.00 0.00 H new ATOM 352 N LEU A 28 -1.183 3.696 6.016 1.00 0.00 N ATOM 353 CA LEU A 28 -0.540 2.387 6.011 1.00 0.00 C ATOM 354 C LEU A 28 -0.704 1.694 7.360 1.00 0.00 C ATOM 355 O LEU A 28 -1.012 0.505 7.425 1.00 0.00 O ATOM 356 CB LEU A 28 0.946 2.527 5.674 1.00 0.00 C ATOM 357 CG LEU A 28 1.808 1.287 5.914 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.367 0.147 5.008 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.279 1.609 5.691 1.00 0.00 C ATOM 0 H LEU A 28 -0.542 4.481 5.899 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.023 1.776 5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.035 2.809 4.625 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.355 3.349 6.261 1.00 0.00 H new ATOM 0 HG LEU A 28 1.678 0.972 6.949 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.992 -0.727 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.326 -0.101 5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.467 0.451 3.966 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.878 0.715 5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.426 1.949 4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.588 2.394 6.381 1.00 0.00 H new ATOM 371 N ASN A 29 -0.499 2.448 8.435 1.00 0.00 N ATOM 372 CA ASN A 29 -0.627 1.907 9.783 1.00 0.00 C ATOM 373 C ASN A 29 -2.028 1.350 10.016 1.00 0.00 C ATOM 374 O ASN A 29 -2.191 0.179 10.359 1.00 0.00 O ATOM 375 CB ASN A 29 -0.317 2.989 10.820 1.00 0.00 C ATOM 376 CG ASN A 29 1.171 3.243 10.964 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.978 2.729 10.189 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.542 4.040 11.960 1.00 0.00 N ATOM 0 H ASN A 29 -0.244 3.435 8.399 1.00 0.00 H new ATOM 0 HA ASN A 29 0.090 1.093 9.890 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.815 3.916 10.534 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.727 2.691 11.785 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.530 4.247 12.106 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.839 4.444 12.578 1.00 0.00 H new ATOM 385 N GLN A 30 -3.034 2.197 9.827 1.00 0.00 N ATOM 386 CA GLN A 30 -4.421 1.788 10.016 1.00 0.00 C ATOM 387 C GLN A 30 -4.688 0.441 9.352 1.00 0.00 C ATOM 388 O GLN A 30 -5.485 -0.358 9.843 1.00 0.00 O ATOM 389 CB GLN A 30 -5.369 2.846 9.448 1.00 0.00 C ATOM 390 CG GLN A 30 -5.628 4.004 10.399 1.00 0.00 C ATOM 391 CD GLN A 30 -6.406 3.585 11.630 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.636 3.620 11.643 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.690 3.185 12.675 1.00 0.00 N ATOM 0 H GLN A 30 -2.915 3.170 9.543 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.600 1.686 11.086 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.951 3.236 8.520 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.319 2.374 9.197 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.676 4.437 10.706 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.179 4.784 9.874 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.672 3.172 12.620 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.159 2.891 13.532 1.00 0.00 H new ATOM 402 N HIS A 31 -4.015 0.196 8.232 1.00 0.00 N ATOM 403 CA HIS A 31 -4.179 -1.055 7.500 1.00 0.00 C ATOM 404 C HIS A 31 -3.630 -2.231 8.304 1.00 0.00 C ATOM 405 O HIS A 31 -4.342 -3.199 8.572 1.00 0.00 O ATOM 406 CB HIS A 31 -3.474 -0.975 6.146 1.00 0.00 C ATOM 407 CG HIS A 31 -3.583 -2.232 5.339 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.782 -2.718 4.861 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.633 -3.102 4.924 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.564 -3.834 4.189 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.269 -4.089 4.211 1.00 0.00 N ATOM 0 H HIS A 31 -3.351 0.847 7.812 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.245 -1.215 7.337 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.896 -0.148 5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.420 -0.747 6.307 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.573 -3.033 5.117 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.318 -4.436 3.704 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.815 -4.889 3.770 1.00 0.00 H new ATOM 419 N LEU A 32 -2.361 -2.139 8.684 1.00 0.00 N ATOM 420 CA LEU A 32 -1.715 -3.195 9.457 1.00 0.00 C ATOM 421 C LEU A 32 -2.640 -3.708 10.556 1.00 0.00 C ATOM 422 O LEU A 32 -2.504 -4.842 11.016 1.00 0.00 O ATOM 423 CB LEU A 32 -0.411 -2.682 10.069 1.00 0.00 C ATOM 424 CG LEU A 32 0.662 -2.226 9.080 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.729 -1.407 9.789 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.285 -3.425 8.380 1.00 0.00 C ATOM 0 H LEU A 32 -1.758 -1.344 8.470 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.491 -4.021 8.782 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.647 -1.847 10.729 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.010 -3.471 10.692 1.00 0.00 H new ATOM 0 HG LEU A 32 0.190 -1.595 8.327 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.484 -1.091 9.069 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.271 -0.528 10.243 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.198 -2.013 10.564 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.047 -3.082 7.680 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.742 -4.082 9.120 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.513 -3.971 7.838 1.00 0.00 H new ATOM 438 N ARG A 33 -3.581 -2.867 10.971 1.00 0.00 N ATOM 439 CA ARG A 33 -4.529 -3.235 12.016 1.00 0.00 C ATOM 440 C ARG A 33 -5.235 -4.543 11.672 1.00 0.00 C ATOM 441 O ARG A 33 -5.422 -5.405 12.531 1.00 0.00 O ATOM 442 CB ARG A 33 -5.560 -2.123 12.214 1.00 0.00 C ATOM 443 CG ARG A 33 -4.942 -0.755 12.453 1.00 0.00 C ATOM 444 CD ARG A 33 -4.204 -0.702 13.782 1.00 0.00 C ATOM 445 NE ARG A 33 -5.075 -0.277 14.875 1.00 0.00 N ATOM 446 CZ ARG A 33 -4.694 -0.244 16.147 1.00 0.00 C ATOM 447 NH1 ARG A 33 -3.465 -0.608 16.485 1.00 0.00 N ATOM 448 NH2 ARG A 33 -5.545 0.154 17.085 1.00 0.00 N ATOM 0 H ARG A 33 -3.708 -1.926 10.600 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.974 -3.374 12.943 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.202 -2.074 11.335 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.198 -2.377 13.061 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.252 -0.520 11.643 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.722 0.006 12.438 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.793 -1.686 14.008 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.362 -0.015 13.702 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.027 0.010 14.649 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.808 -0.915 15.767 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.176 -0.581 17.463 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.492 0.435 16.829 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.252 0.179 18.062 1.00 0.00 H new ATOM 462 N VAL A 34 -5.627 -4.684 10.409 1.00 0.00 N ATOM 463 CA VAL A 34 -6.313 -5.886 9.951 1.00 0.00 C ATOM 464 C VAL A 34 -5.392 -7.100 10.011 1.00 0.00 C ATOM 465 O VAL A 34 -5.852 -8.243 9.991 1.00 0.00 O ATOM 466 CB VAL A 34 -6.833 -5.721 8.511 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.645 -4.441 8.380 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.678 -5.733 7.522 1.00 0.00 C ATOM 0 H VAL A 34 -5.481 -3.980 9.685 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.160 -6.042 10.619 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.486 -6.563 8.281 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.004 -4.341 7.356 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.495 -4.478 9.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -7.018 -3.585 8.630 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.065 -5.615 6.510 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.997 -4.913 7.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.143 -6.680 7.598 1.00 0.00 H new ATOM 478 N HIS A 35 -4.090 -6.845 10.085 1.00 0.00 N ATOM 479 CA HIS A 35 -3.103 -7.918 10.149 1.00 0.00 C ATOM 480 C HIS A 35 -2.758 -8.252 11.597 1.00 0.00 C ATOM 481 O HIS A 35 -2.663 -9.422 11.970 1.00 0.00 O ATOM 482 CB HIS A 35 -1.838 -7.522 9.388 1.00 0.00 C ATOM 483 CG HIS A 35 -2.088 -7.161 7.956 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.016 -7.808 7.168 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.525 -6.213 7.171 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.012 -7.275 5.960 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.117 -6.304 5.935 1.00 0.00 N ATOM 0 H HIS A 35 -3.693 -5.905 10.102 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.534 -8.804 9.683 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.371 -6.675 9.891 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.127 -8.347 9.427 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.754 -5.515 7.462 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.635 -7.581 5.133 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.901 -5.717 5.129 1.00 0.00 H new