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 -136:sc= -0.892 USER MOD Set 1.2: A 18 CYS SG : rot -128:sc= -0.318 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.286 K(o=-7.5,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.01! C(o=-7.5!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 141:sc= 0 (180deg=-0.0893) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0745 USER MOD Single : A 14 SER OG : rot -17:sc= 0.494! USER MOD Single : A 16 ASN : amide:sc= 0.257 K(o=0.26,f=-5.7!) USER MOD Single : A 20 LYS NZ :NH3+ 124:sc= -0.194 (180deg=-0.702) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 27 HIS : no HD1:sc= -2.6! K(o=-2.6!,f=-1.4) USER MOD Single : A 29 ASN : amide:sc= -1.38! C(o=-1.4!,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.860 4.872 -4.623 1.00 0.00 N ATOM 103 CA LYS A 11 3.596 5.358 -3.274 1.00 0.00 C ATOM 104 C LYS A 11 4.796 5.118 -2.364 1.00 0.00 C ATOM 105 O LYS A 11 5.494 4.109 -2.470 1.00 0.00 O ATOM 106 CB LYS A 11 2.358 4.670 -2.695 1.00 0.00 C ATOM 107 CG LYS A 11 1.048 5.232 -3.220 1.00 0.00 C ATOM 108 CD LYS A 11 0.767 4.760 -4.637 1.00 0.00 C ATOM 109 CE LYS A 11 -0.727 4.685 -4.913 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.360 3.522 -4.230 1.00 0.00 N ATOM 0 HA LYS A 11 3.415 6.431 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.404 3.605 -2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.375 4.764 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.232 4.927 -2.565 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.084 6.321 -3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.236 5.440 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.216 3.779 -4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.205 5.606 -4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.894 4.610 -5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.293 3.800 -3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.472 2.741 -4.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.757 3.212 -3.441 1.00 0.00 H new ATOM 124 N PRO A 12 5.044 6.065 -1.447 1.00 0.00 N ATOM 125 CA PRO A 12 6.159 5.978 -0.500 1.00 0.00 C ATOM 126 C PRO A 12 5.949 4.885 0.543 1.00 0.00 C ATOM 127 O PRO A 12 6.910 4.353 1.100 1.00 0.00 O ATOM 128 CB PRO A 12 6.169 7.356 0.165 1.00 0.00 C ATOM 129 CG PRO A 12 4.770 7.850 0.034 1.00 0.00 C ATOM 130 CD PRO A 12 4.254 7.295 -1.265 1.00 0.00 C ATOM 0 HA PRO A 12 7.095 5.722 -0.996 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.469 7.289 1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.874 8.027 -0.326 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.158 7.515 0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.740 8.940 0.032 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.186 7.083 -1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.403 7.994 -2.088 1.00 0.00 H new ATOM 138 N TYR A 13 4.689 4.555 0.801 1.00 0.00 N ATOM 139 CA TYR A 13 4.353 3.527 1.779 1.00 0.00 C ATOM 140 C TYR A 13 3.810 2.278 1.091 1.00 0.00 C ATOM 141 O TYR A 13 3.210 2.357 0.019 1.00 0.00 O ATOM 142 CB TYR A 13 3.326 4.060 2.779 1.00 0.00 C ATOM 143 CG TYR A 13 3.768 5.321 3.486 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.534 5.261 4.644 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.419 6.574 2.996 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.939 6.411 5.294 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.821 7.729 3.639 1.00 0.00 C ATOM 148 CZ TYR A 13 4.581 7.642 4.787 1.00 0.00 C ATOM 149 OH TYR A 13 4.982 8.791 5.430 1.00 0.00 O ATOM 0 H TYR A 13 3.883 4.984 0.347 1.00 0.00 H new ATOM 0 HA TYR A 13 5.264 3.258 2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.390 4.256 2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.121 3.289 3.522 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.818 4.298 5.043 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.824 6.646 2.098 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.533 6.346 6.194 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.542 8.695 3.245 1.00 0.00 H new ATOM 0 HH TYR A 13 4.647 9.572 4.943 1.00 0.00 H new ATOM 159 N SER A 14 4.023 1.125 1.718 1.00 0.00 N ATOM 160 CA SER A 14 3.557 -0.142 1.166 1.00 0.00 C ATOM 161 C SER A 14 3.483 -1.212 2.251 1.00 0.00 C ATOM 162 O SER A 14 4.279 -1.216 3.191 1.00 0.00 O ATOM 163 CB SER A 14 4.485 -0.604 0.040 1.00 0.00 C ATOM 164 OG SER A 14 4.633 0.404 -0.944 1.00 0.00 O ATOM 0 H SER A 14 4.515 1.042 2.608 1.00 0.00 H new ATOM 0 HA SER A 14 2.556 0.011 0.762 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.461 -0.861 0.451 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.084 -1.508 -0.418 1.00 0.00 H new ATOM 0 HG SER A 14 3.914 1.063 -0.848 1.00 0.00 H new ATOM 170 N CYS A 15 2.522 -2.120 2.113 1.00 0.00 N ATOM 171 CA CYS A 15 2.342 -3.196 3.080 1.00 0.00 C ATOM 172 C CYS A 15 2.948 -4.498 2.564 1.00 0.00 C ATOM 173 O CYS A 15 2.574 -4.990 1.501 1.00 0.00 O ATOM 174 CB CYS A 15 0.855 -3.396 3.380 1.00 0.00 C ATOM 175 SG CYS A 15 0.491 -4.875 4.379 1.00 0.00 S ATOM 0 H CYS A 15 1.856 -2.132 1.341 1.00 0.00 H new ATOM 0 HA CYS A 15 2.857 -2.916 3.999 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.479 -2.516 3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.311 -3.464 2.438 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.538 -5.493 3.880 1.00 0.00 H new ATOM 180 N ASN A 16 3.887 -5.050 3.327 1.00 0.00 N ATOM 181 CA ASN A 16 4.545 -6.295 2.947 1.00 0.00 C ATOM 182 C ASN A 16 3.777 -7.501 3.479 1.00 0.00 C ATOM 183 O ASN A 16 3.946 -8.620 2.995 1.00 0.00 O ATOM 184 CB ASN A 16 5.981 -6.317 3.475 1.00 0.00 C ATOM 185 CG ASN A 16 6.042 -6.269 4.989 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.140 -5.741 5.641 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.108 -6.819 5.557 1.00 0.00 N ATOM 0 H ASN A 16 4.209 -4.655 4.211 1.00 0.00 H new ATOM 0 HA ASN A 16 4.563 -6.351 1.859 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.481 -7.219 3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.529 -5.468 3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.204 -6.815 6.572 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.831 -7.246 4.978 1.00 0.00 H new ATOM 194 N VAL A 17 2.932 -7.264 4.477 1.00 0.00 N ATOM 195 CA VAL A 17 2.136 -8.330 5.074 1.00 0.00 C ATOM 196 C VAL A 17 1.255 -9.008 4.031 1.00 0.00 C ATOM 197 O VAL A 17 1.343 -10.219 3.820 1.00 0.00 O ATOM 198 CB VAL A 17 1.245 -7.796 6.212 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.401 -8.916 6.800 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.095 -7.136 7.288 1.00 0.00 C ATOM 0 H VAL A 17 2.781 -6.343 4.889 1.00 0.00 H new ATOM 0 HA VAL A 17 2.838 -9.057 5.482 1.00 0.00 H new ATOM 0 HB VAL A 17 0.571 -7.044 5.801 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.222 -8.520 7.602 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.235 -9.339 6.022 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.054 -9.693 7.198 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.450 -6.764 8.084 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.794 -7.865 7.698 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.651 -6.305 6.854 1.00 0.00 H new ATOM 210 N CYS A 18 0.407 -8.221 3.378 1.00 0.00 N ATOM 211 CA CYS A 18 -0.491 -8.744 2.355 1.00 0.00 C ATOM 212 C CYS A 18 -0.115 -8.209 0.976 1.00 0.00 C ATOM 213 O CYS A 18 -0.184 -8.928 -0.020 1.00 0.00 O ATOM 214 CB CYS A 18 -1.939 -8.374 2.680 1.00 0.00 C ATOM 215 SG CYS A 18 -2.352 -6.630 2.353 1.00 0.00 S ATOM 0 H CYS A 18 0.323 -7.217 3.539 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.394 -9.830 2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.605 -9.010 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.131 -8.591 3.731 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.900 -6.108 3.410 1.00 0.00 H new ATOM 220 N GLY A 19 0.284 -6.942 0.927 1.00 0.00 N ATOM 221 CA GLY A 19 0.665 -6.332 -0.333 1.00 0.00 C ATOM 222 C GLY A 19 -0.230 -5.169 -0.709 1.00 0.00 C ATOM 223 O GLY A 19 -1.110 -5.301 -1.560 1.00 0.00 O ATOM 0 H GLY A 19 0.350 -6.327 1.738 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.697 -5.986 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.630 -7.083 -1.122 1.00 0.00 H new ATOM 227 N LYS A 20 -0.009 -4.024 -0.071 1.00 0.00 N ATOM 228 CA LYS A 20 -0.803 -2.831 -0.342 1.00 0.00 C ATOM 229 C LYS A 20 0.095 -1.613 -0.538 1.00 0.00 C ATOM 230 O LYS A 20 1.318 -1.710 -0.443 1.00 0.00 O ATOM 231 CB LYS A 20 -1.784 -2.575 0.804 1.00 0.00 C ATOM 232 CG LYS A 20 -3.058 -1.872 0.369 1.00 0.00 C ATOM 233 CD LYS A 20 -4.237 -2.264 1.243 1.00 0.00 C ATOM 234 CE LYS A 20 -5.562 -1.994 0.546 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.706 -2.795 -0.701 1.00 0.00 N ATOM 0 H LYS A 20 0.714 -3.897 0.638 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.364 -2.999 -1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.044 -3.527 1.268 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.290 -1.974 1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.913 -0.793 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.275 -2.121 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.167 -3.322 1.497 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.198 -1.708 2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.383 -2.227 1.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.637 -0.933 0.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.579 -3.359 -0.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.751 -2.156 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.889 -3.430 -0.802 1.00 0.00 H new ATOM 249 N ALA A 21 -0.521 -0.468 -0.811 1.00 0.00 N ATOM 250 CA ALA A 21 0.222 0.769 -1.017 1.00 0.00 C ATOM 251 C ALA A 21 -0.545 1.968 -0.468 1.00 0.00 C ATOM 252 O ALA A 21 -1.749 2.099 -0.685 1.00 0.00 O ATOM 253 CB ALA A 21 0.522 0.964 -2.496 1.00 0.00 C ATOM 0 H ALA A 21 -1.533 -0.371 -0.895 1.00 0.00 H new ATOM 0 HA ALA A 21 1.164 0.693 -0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.077 1.892 -2.635 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.117 0.127 -2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.413 1.014 -3.054 1.00 0.00 H new ATOM 259 N PHE A 22 0.161 2.840 0.244 1.00 0.00 N ATOM 260 CA PHE A 22 -0.453 4.027 0.826 1.00 0.00 C ATOM 261 C PHE A 22 0.395 5.266 0.557 1.00 0.00 C ATOM 262 O PHE A 22 1.614 5.177 0.408 1.00 0.00 O ATOM 263 CB PHE A 22 -0.643 3.843 2.333 1.00 0.00 C ATOM 264 CG PHE A 22 -1.423 2.610 2.693 1.00 0.00 C ATOM 265 CD1 PHE A 22 -2.807 2.641 2.748 1.00 0.00 C ATOM 266 CD2 PHE A 22 -0.771 1.421 2.975 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.527 1.508 3.079 1.00 0.00 C ATOM 268 CE2 PHE A 22 -1.486 0.285 3.306 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.865 0.329 3.359 1.00 0.00 C ATOM 0 H PHE A 22 1.159 2.747 0.432 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.428 4.167 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.335 3.797 2.812 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.154 4.717 2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.329 3.561 2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.308 1.381 2.936 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.606 1.545 3.118 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.966 -0.636 3.523 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.425 -0.557 3.619 1.00 0.00 H new ATOM 279 N VAL A 23 -0.258 6.422 0.495 1.00 0.00 N ATOM 280 CA VAL A 23 0.435 7.680 0.244 1.00 0.00 C ATOM 281 C VAL A 23 1.050 8.233 1.525 1.00 0.00 C ATOM 282 O VAL A 23 2.169 8.749 1.517 1.00 0.00 O ATOM 283 CB VAL A 23 -0.515 8.735 -0.354 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.215 10.053 -0.564 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.113 8.233 -1.659 1.00 0.00 C ATOM 0 H VAL A 23 -1.267 6.513 0.615 1.00 0.00 H new ATOM 0 HA VAL A 23 1.227 7.468 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.329 8.907 0.350 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.472 10.786 -0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.591 10.417 0.392 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.050 9.901 -1.248 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.782 8.990 -2.068 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.313 8.032 -2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.673 7.316 -1.474 1.00 0.00 H new ATOM 295 N LEU A 24 0.313 8.123 2.624 1.00 0.00 N ATOM 296 CA LEU A 24 0.785 8.612 3.915 1.00 0.00 C ATOM 297 C LEU A 24 1.149 7.452 4.836 1.00 0.00 C ATOM 298 O LEU A 24 0.918 6.289 4.507 1.00 0.00 O ATOM 299 CB LEU A 24 -0.283 9.486 4.573 1.00 0.00 C ATOM 300 CG LEU A 24 -0.861 10.606 3.708 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.168 11.114 4.295 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.141 11.743 3.568 1.00 0.00 C ATOM 0 H LEU A 24 -0.615 7.699 2.647 1.00 0.00 H new ATOM 0 HA LEU A 24 1.680 9.211 3.744 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.102 8.843 4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.144 9.932 5.471 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.065 10.204 2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.564 11.911 3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.888 10.297 4.342 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.991 11.499 5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.287 12.531 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.377 12.143 4.554 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.052 11.370 3.101 1.00 0.00 H new ATOM 314 N SER A 25 1.716 7.778 5.993 1.00 0.00 N ATOM 315 CA SER A 25 2.113 6.763 6.962 1.00 0.00 C ATOM 316 C SER A 25 0.904 6.255 7.743 1.00 0.00 C ATOM 317 O SER A 25 0.731 5.051 7.926 1.00 0.00 O ATOM 318 CB SER A 25 3.157 7.329 7.927 1.00 0.00 C ATOM 319 OG SER A 25 2.655 8.465 8.611 1.00 0.00 O ATOM 0 H SER A 25 1.911 8.737 6.282 1.00 0.00 H new ATOM 0 HA SER A 25 2.549 5.926 6.416 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.444 6.563 8.648 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.057 7.601 7.376 1.00 0.00 H new ATOM 0 HG SER A 25 3.340 8.807 9.223 1.00 0.00 H new ATOM 325 N ALA A 26 0.071 7.184 8.201 1.00 0.00 N ATOM 326 CA ALA A 26 -1.122 6.832 8.960 1.00 0.00 C ATOM 327 C ALA A 26 -1.984 5.833 8.196 1.00 0.00 C ATOM 328 O ALA A 26 -2.458 4.847 8.760 1.00 0.00 O ATOM 329 CB ALA A 26 -1.925 8.082 9.290 1.00 0.00 C ATOM 0 H ALA A 26 0.201 8.186 8.059 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.805 6.361 9.890 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.814 7.804 9.857 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.313 8.761 9.884 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.224 8.577 8.366 1.00 0.00 H new ATOM 335 N HIS A 27 -2.185 6.095 6.908 1.00 0.00 N ATOM 336 CA HIS A 27 -2.991 5.219 6.066 1.00 0.00 C ATOM 337 C HIS A 27 -2.454 3.791 6.098 1.00 0.00 C ATOM 338 O HIS A 27 -3.220 2.831 6.190 1.00 0.00 O ATOM 339 CB HIS A 27 -3.012 5.736 4.627 1.00 0.00 C ATOM 340 CG HIS A 27 -3.837 6.973 4.448 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.646 7.861 3.410 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.862 7.468 5.180 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.517 8.849 3.513 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.267 8.634 4.579 1.00 0.00 N ATOM 0 H HIS A 27 -1.801 6.907 6.425 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.008 5.215 6.457 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.990 5.941 4.308 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.398 4.954 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.283 7.027 6.072 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.601 9.690 2.840 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.024 9.236 4.903 1.00 0.00 H new ATOM 352 N LEU A 28 -1.135 3.658 6.020 1.00 0.00 N ATOM 353 CA LEU A 28 -0.495 2.347 6.039 1.00 0.00 C ATOM 354 C LEU A 28 -0.645 1.688 7.406 1.00 0.00 C ATOM 355 O LEU A 28 -1.012 0.518 7.505 1.00 0.00 O ATOM 356 CB LEU A 28 0.987 2.476 5.682 1.00 0.00 C ATOM 357 CG LEU A 28 1.847 1.237 5.931 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.474 0.125 4.963 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.325 1.580 5.809 1.00 0.00 C ATOM 0 H LEU A 28 -0.487 4.442 5.943 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.988 1.718 5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.064 2.742 4.628 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.407 3.305 6.251 1.00 0.00 H new ATOM 0 HG LEU A 28 1.659 0.886 6.946 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.097 -0.749 5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.425 -0.139 5.099 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.632 0.465 3.940 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.922 0.686 5.989 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.530 1.957 4.807 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.583 2.343 6.543 1.00 0.00 H new ATOM 371 N ASN A 29 -0.362 2.449 8.458 1.00 0.00 N ATOM 372 CA ASN A 29 -0.467 1.938 9.821 1.00 0.00 C ATOM 373 C ASN A 29 -1.885 1.457 10.113 1.00 0.00 C ATOM 374 O ASN A 29 -2.086 0.334 10.576 1.00 0.00 O ATOM 375 CB ASN A 29 -0.067 3.021 10.825 1.00 0.00 C ATOM 376 CG ASN A 29 -0.671 2.789 12.196 1.00 0.00 C ATOM 377 OD1 ASN A 29 -0.985 1.657 12.565 1.00 0.00 O ATOM 378 ND2 ASN A 29 -0.837 3.864 12.959 1.00 0.00 N ATOM 0 H ASN A 29 -0.058 3.421 8.394 1.00 0.00 H new ATOM 0 HA ASN A 29 0.212 1.091 9.919 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.019 3.051 10.910 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.384 3.994 10.451 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.239 3.770 13.892 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.562 4.783 12.612 1.00 0.00 H new ATOM 385 N GLN A 30 -2.863 2.313 9.839 1.00 0.00 N ATOM 386 CA GLN A 30 -4.262 1.975 10.073 1.00 0.00 C ATOM 387 C GLN A 30 -4.618 0.646 9.414 1.00 0.00 C ATOM 388 O GLN A 30 -5.427 -0.121 9.938 1.00 0.00 O ATOM 389 CB GLN A 30 -5.173 3.082 9.539 1.00 0.00 C ATOM 390 CG GLN A 30 -5.111 4.365 10.353 1.00 0.00 C ATOM 391 CD GLN A 30 -6.007 4.324 11.576 1.00 0.00 C ATOM 392 OE1 GLN A 30 -5.602 3.857 12.641 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.232 4.814 11.429 1.00 0.00 N ATOM 0 H GLN A 30 -2.713 3.246 9.455 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.411 1.879 11.148 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.898 3.302 8.508 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.201 2.720 9.524 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.082 4.542 10.667 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.401 5.205 9.722 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.526 5.191 10.528 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.880 4.813 12.217 1.00 0.00 H new ATOM 402 N HIS A 31 -4.010 0.380 8.263 1.00 0.00 N ATOM 403 CA HIS A 31 -4.263 -0.857 7.532 1.00 0.00 C ATOM 404 C HIS A 31 -3.737 -2.062 8.306 1.00 0.00 C ATOM 405 O HIS A 31 -4.479 -3.004 8.586 1.00 0.00 O ATOM 406 CB HIS A 31 -3.611 -0.800 6.150 1.00 0.00 C ATOM 407 CG HIS A 31 -3.589 -2.120 5.444 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.732 -2.772 5.031 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.553 -2.911 5.076 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.401 -3.907 4.441 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.084 -4.014 4.455 1.00 0.00 N ATOM 0 H HIS A 31 -3.338 1.004 7.816 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.341 -0.966 7.413 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.146 -0.077 5.534 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.589 -0.436 6.254 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.685 -2.431 5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.504 -2.711 5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.089 -4.625 4.019 1.00 0.00 H new ATOM 419 N LEU A 32 -2.454 -2.025 8.649 1.00 0.00 N ATOM 420 CA LEU A 32 -1.829 -3.115 9.390 1.00 0.00 C ATOM 421 C LEU A 32 -2.808 -3.727 10.388 1.00 0.00 C ATOM 422 O LEU A 32 -2.763 -4.926 10.660 1.00 0.00 O ATOM 423 CB LEU A 32 -0.584 -2.612 10.123 1.00 0.00 C ATOM 424 CG LEU A 32 0.579 -2.162 9.238 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.558 -1.314 10.034 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.285 -3.367 8.632 1.00 0.00 C ATOM 0 H LEU A 32 -1.827 -1.252 8.426 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.537 -3.885 8.677 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.874 -1.776 10.760 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.228 -3.405 10.780 1.00 0.00 H new ATOM 0 HG LEU A 32 0.179 -1.554 8.427 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.379 -1.003 9.388 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.046 -0.433 10.420 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.952 -1.898 10.866 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.110 -3.028 8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.672 -4.001 9.430 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.579 -3.936 8.027 1.00 0.00 H new ATOM 438 N ARG A 33 -3.692 -2.894 10.928 1.00 0.00 N ATOM 439 CA ARG A 33 -4.682 -3.353 11.894 1.00 0.00 C ATOM 440 C ARG A 33 -5.233 -4.720 11.500 1.00 0.00 C ATOM 441 O ARG A 33 -5.176 -5.672 12.279 1.00 0.00 O ATOM 442 CB ARG A 33 -5.825 -2.343 12.004 1.00 0.00 C ATOM 443 CG ARG A 33 -5.527 -1.185 12.942 1.00 0.00 C ATOM 444 CD ARG A 33 -6.802 -0.483 13.384 1.00 0.00 C ATOM 445 NE ARG A 33 -6.523 0.695 14.201 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.415 1.256 15.010 1.00 0.00 C ATOM 447 NH1 ARG A 33 -8.636 0.749 15.109 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.086 2.326 15.722 1.00 0.00 N ATOM 0 H ARG A 33 -3.742 -1.898 10.713 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.192 -3.444 12.863 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.046 -1.948 11.012 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.721 -2.858 12.350 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.991 -1.553 13.817 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.871 -0.471 12.443 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.376 -0.187 12.506 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.421 -1.179 13.950 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.593 1.110 14.148 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.892 -0.074 14.563 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.319 1.182 15.731 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.147 2.719 15.649 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.772 2.756 16.343 1.00 0.00 H new ATOM 462 N VAL A 34 -5.767 -4.810 10.287 1.00 0.00 N ATOM 463 CA VAL A 34 -6.328 -6.060 9.789 1.00 0.00 C ATOM 464 C VAL A 34 -5.399 -7.234 10.078 1.00 0.00 C ATOM 465 O VAL A 34 -5.852 -8.337 10.385 1.00 0.00 O ATOM 466 CB VAL A 34 -6.594 -5.992 8.273 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.439 -4.773 7.933 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.283 -5.974 7.503 1.00 0.00 C ATOM 0 H VAL A 34 -5.823 -4.032 9.630 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.273 -6.211 10.310 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.149 -6.882 7.979 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.617 -4.742 6.858 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.393 -4.834 8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.914 -3.869 8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.490 -5.926 6.434 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.699 -5.103 7.799 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.719 -6.881 7.723 1.00 0.00 H new ATOM 478 N HIS A 35 -4.096 -6.988 9.979 1.00 0.00 N ATOM 479 CA HIS A 35 -3.102 -8.024 10.232 1.00 0.00 C ATOM 480 C HIS A 35 -2.751 -8.091 11.715 1.00 0.00 C ATOM 481 O HIS A 35 -1.581 -8.192 12.085 1.00 0.00 O ATOM 482 CB HIS A 35 -1.840 -7.761 9.410 1.00 0.00 C ATOM 483 CG HIS A 35 -2.119 -7.410 7.980 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.892 -8.193 7.150 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.724 -6.351 7.236 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.960 -7.632 5.956 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.259 -6.513 5.982 1.00 0.00 N ATOM 0 H HIS A 35 -3.705 -6.081 9.726 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.529 -8.982 9.934 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.278 -6.949 9.872 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.205 -8.646 9.441 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.104 -5.531 7.567 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.497 -8.022 5.104 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.135 -5.873 5.198 1.00 0.00 H new