USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 170:sc= -0.189 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -0.228 USER MOD Set 1.3: A 22 TYR OH : rot -173:sc= 0.00431 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.182 K(o=-6.1,f=-10) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.89! C(o=-6.1!,f=-7.9!) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc= -0.304 (180deg=-0.79) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.249 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0402 X(o=-0.04,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.196 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.516 K(o=-0.52,f=-7!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.273 K(o=-0.27,f=-2.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.463 -7.905 -1.515 1.00 0.00 N ATOM 103 CA LYS A 11 -6.821 -6.679 -1.054 1.00 0.00 C ATOM 104 C LYS A 11 -6.921 -5.583 -2.111 1.00 0.00 C ATOM 105 O LYS A 11 -6.114 -5.505 -3.037 1.00 0.00 O ATOM 106 CB LYS A 11 -5.353 -6.943 -0.716 1.00 0.00 C ATOM 107 CG LYS A 11 -5.160 -7.899 0.449 1.00 0.00 C ATOM 108 CD LYS A 11 -5.123 -7.160 1.776 1.00 0.00 C ATOM 109 CE LYS A 11 -6.524 -6.847 2.279 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.540 -6.575 3.743 1.00 0.00 N ATOM 0 HA LYS A 11 -7.339 -6.343 -0.156 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.854 -7.350 -1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.866 -5.996 -0.483 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.970 -8.629 0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.232 -8.455 0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.596 -7.764 2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.561 -6.233 1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.917 -5.982 1.745 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.185 -7.685 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.184 -7.243 4.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.581 -6.690 4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.866 -5.602 3.912 1.00 0.00 H new ATOM 124 N PRO A 12 -7.933 -4.714 -1.969 1.00 0.00 N ATOM 125 CA PRO A 12 -8.160 -3.605 -2.901 1.00 0.00 C ATOM 126 C PRO A 12 -7.089 -2.526 -2.791 1.00 0.00 C ATOM 127 O PRO A 12 -6.802 -1.821 -3.759 1.00 0.00 O ATOM 128 CB PRO A 12 -9.521 -3.053 -2.470 1.00 0.00 C ATOM 129 CG PRO A 12 -9.646 -3.431 -1.035 1.00 0.00 C ATOM 130 CD PRO A 12 -8.933 -4.746 -0.889 1.00 0.00 C ATOM 0 HA PRO A 12 -8.127 -3.933 -3.940 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.569 -1.972 -2.600 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.328 -3.482 -3.064 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.201 -2.672 -0.392 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.693 -3.521 -0.745 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.464 -4.842 0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.616 -5.588 -0.999 1.00 0.00 H new ATOM 138 N TYR A 13 -6.500 -2.403 -1.606 1.00 0.00 N ATOM 139 CA TYR A 13 -5.461 -1.408 -1.369 1.00 0.00 C ATOM 140 C TYR A 13 -4.093 -2.070 -1.234 1.00 0.00 C ATOM 141 O TYR A 13 -3.837 -2.804 -0.279 1.00 0.00 O ATOM 142 CB TYR A 13 -5.776 -0.601 -0.109 1.00 0.00 C ATOM 143 CG TYR A 13 -7.053 0.203 -0.208 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.248 1.110 -1.242 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.065 0.054 0.732 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.413 1.847 -1.336 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.234 0.786 0.645 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.403 1.681 -0.391 1.00 0.00 C ATOM 149 OH TYR A 13 -10.565 2.412 -0.481 1.00 0.00 O ATOM 0 H TYR A 13 -6.725 -2.980 -0.795 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.436 -0.735 -2.226 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.850 -1.282 0.739 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.946 0.075 0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.476 1.241 -1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.936 -0.646 1.545 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.547 2.549 -2.145 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.011 0.658 1.384 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.159 2.175 0.262 1.00 0.00 H new ATOM 159 N LYS A 14 -3.217 -1.804 -2.196 1.00 0.00 N ATOM 160 CA LYS A 14 -1.873 -2.371 -2.186 1.00 0.00 C ATOM 161 C LYS A 14 -0.818 -1.271 -2.230 1.00 0.00 C ATOM 162 O LYS A 14 -0.952 -0.297 -2.972 1.00 0.00 O ATOM 163 CB LYS A 14 -1.688 -3.318 -3.374 1.00 0.00 C ATOM 164 CG LYS A 14 -0.289 -3.901 -3.475 1.00 0.00 C ATOM 165 CD LYS A 14 -0.068 -4.592 -4.810 1.00 0.00 C ATOM 166 CE LYS A 14 1.366 -5.078 -4.955 1.00 0.00 C ATOM 167 NZ LYS A 14 1.637 -6.269 -4.102 1.00 0.00 N ATOM 0 H LYS A 14 -3.413 -1.199 -2.993 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.749 -2.932 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.407 -4.133 -3.294 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.916 -2.781 -4.295 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.447 -3.107 -3.349 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.131 -4.613 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.751 -5.437 -4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.304 -3.903 -5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.562 -5.326 -5.998 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.051 -4.274 -4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.624 -6.570 -4.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.475 -6.025 -3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.001 -7.045 -4.377 1.00 0.00 H new ATOM 181 N CYS A 15 0.232 -1.432 -1.431 1.00 0.00 N ATOM 182 CA CYS A 15 1.311 -0.453 -1.379 1.00 0.00 C ATOM 183 C CYS A 15 2.484 -0.889 -2.253 1.00 0.00 C ATOM 184 O CYS A 15 2.755 -2.081 -2.394 1.00 0.00 O ATOM 185 CB CYS A 15 1.781 -0.257 0.064 1.00 0.00 C ATOM 186 SG CYS A 15 2.917 1.149 0.291 1.00 0.00 S ATOM 0 H CYS A 15 0.358 -2.232 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 15 0.928 0.493 -1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.909 -0.113 0.702 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.276 -1.168 0.401 1.00 0.00 H new ATOM 0 HG CYS A 15 3.093 1.364 1.561 1.00 0.00 H new ATOM 191 N GLU A 16 3.175 0.085 -2.836 1.00 0.00 N ATOM 192 CA GLU A 16 4.318 -0.199 -3.695 1.00 0.00 C ATOM 193 C GLU A 16 5.628 0.137 -2.988 1.00 0.00 C ATOM 194 O GLU A 16 6.697 -0.327 -3.383 1.00 0.00 O ATOM 195 CB GLU A 16 4.213 0.594 -5.000 1.00 0.00 C ATOM 196 CG GLU A 16 3.022 0.199 -5.857 1.00 0.00 C ATOM 197 CD GLU A 16 2.783 1.164 -7.003 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.226 2.254 -6.754 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.152 0.829 -8.148 1.00 0.00 O ATOM 0 H GLU A 16 2.963 1.077 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 16 4.311 -1.265 -3.923 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.145 1.656 -4.766 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.127 0.453 -5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.183 -0.802 -6.257 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.129 0.153 -5.233 1.00 0.00 H new ATOM 206 N LYS A 17 5.536 0.947 -1.939 1.00 0.00 N ATOM 207 CA LYS A 17 6.712 1.346 -1.174 1.00 0.00 C ATOM 208 C LYS A 17 7.321 0.150 -0.450 1.00 0.00 C ATOM 209 O LYS A 17 8.543 0.030 -0.348 1.00 0.00 O ATOM 210 CB LYS A 17 6.343 2.434 -0.163 1.00 0.00 C ATOM 211 CG LYS A 17 6.262 3.825 -0.768 1.00 0.00 C ATOM 212 CD LYS A 17 7.643 4.377 -1.082 1.00 0.00 C ATOM 213 CE LYS A 17 8.388 4.769 0.185 1.00 0.00 C ATOM 214 NZ LYS A 17 9.618 5.552 -0.115 1.00 0.00 N ATOM 0 H LYS A 17 4.659 1.340 -1.599 1.00 0.00 H new ATOM 0 HA LYS A 17 7.451 1.742 -1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.382 2.187 0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.081 2.438 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.666 3.792 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.750 4.494 -0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.219 3.630 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.549 5.246 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.731 5.357 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.656 3.871 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.097 5.800 0.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.257 4.982 -0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.360 6.422 -0.624 1.00 0.00 H new ATOM 228 N CYS A 18 6.464 -0.734 0.049 1.00 0.00 N ATOM 229 CA CYS A 18 6.917 -1.921 0.763 1.00 0.00 C ATOM 230 C CYS A 18 6.322 -3.185 0.149 1.00 0.00 C ATOM 231 O CYS A 18 7.024 -4.172 -0.070 1.00 0.00 O ATOM 232 CB CYS A 18 6.535 -1.831 2.241 1.00 0.00 C ATOM 233 SG CYS A 18 4.766 -1.508 2.534 1.00 0.00 S ATOM 0 H CYS A 18 5.450 -0.650 -0.028 1.00 0.00 H new ATOM 0 HA CYS A 18 8.002 -1.972 0.678 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.809 -2.764 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.120 -1.039 2.709 1.00 0.00 H new ATOM 0 HG CYS A 18 4.345 -0.606 1.698 1.00 0.00 H new ATOM 238 N GLY A 19 5.022 -3.147 -0.128 1.00 0.00 N ATOM 239 CA GLY A 19 4.354 -4.294 -0.714 1.00 0.00 C ATOM 240 C GLY A 19 3.400 -4.966 0.254 1.00 0.00 C ATOM 241 O GLY A 19 3.337 -6.194 0.323 1.00 0.00 O ATOM 0 H GLY A 19 4.420 -2.342 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.804 -3.977 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.101 -5.016 -1.044 1.00 0.00 H new ATOM 245 N LYS A 20 2.657 -4.161 1.005 1.00 0.00 N ATOM 246 CA LYS A 20 1.702 -4.684 1.975 1.00 0.00 C ATOM 247 C LYS A 20 0.269 -4.467 1.498 1.00 0.00 C ATOM 248 O LYS A 20 -0.015 -3.519 0.767 1.00 0.00 O ATOM 249 CB LYS A 20 1.905 -4.014 3.335 1.00 0.00 C ATOM 250 CG LYS A 20 1.524 -4.896 4.511 1.00 0.00 C ATOM 251 CD LYS A 20 0.064 -4.716 4.892 1.00 0.00 C ATOM 252 CE LYS A 20 -0.513 -5.984 5.502 1.00 0.00 C ATOM 253 NZ LYS A 20 -0.096 -6.157 6.921 1.00 0.00 N ATOM 0 H LYS A 20 2.698 -3.143 0.961 1.00 0.00 H new ATOM 0 HA LYS A 20 1.875 -5.755 2.076 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.951 -3.722 3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.314 -3.099 3.372 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.709 -5.940 4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.156 -4.657 5.366 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.029 -3.894 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.512 -4.441 4.009 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.601 -5.952 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.188 -6.847 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.510 -7.032 7.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.941 -6.213 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.428 -5.346 7.482 1.00 0.00 H new ATOM 267 N GLY A 21 -0.631 -5.351 1.920 1.00 0.00 N ATOM 268 CA GLY A 21 -2.023 -5.236 1.527 1.00 0.00 C ATOM 269 C GLY A 21 -2.889 -4.651 2.625 1.00 0.00 C ATOM 270 O GLY A 21 -2.658 -4.903 3.808 1.00 0.00 O ATOM 0 H GLY A 21 -0.421 -6.144 2.526 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.096 -4.609 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.403 -6.221 1.255 1.00 0.00 H new ATOM 274 N TYR A 22 -3.887 -3.866 2.234 1.00 0.00 N ATOM 275 CA TYR A 22 -4.788 -3.239 3.194 1.00 0.00 C ATOM 276 C TYR A 22 -6.238 -3.357 2.738 1.00 0.00 C ATOM 277 O TYR A 22 -6.514 -3.569 1.558 1.00 0.00 O ATOM 278 CB TYR A 22 -4.419 -1.767 3.385 1.00 0.00 C ATOM 279 CG TYR A 22 -3.132 -1.558 4.150 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.125 -1.523 5.539 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.924 -1.396 3.484 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.951 -1.333 6.242 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.745 -1.206 4.179 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.764 -1.175 5.558 1.00 0.00 C ATOM 285 OH TYR A 22 0.408 -0.985 6.254 1.00 0.00 O ATOM 0 H TYR A 22 -4.092 -3.649 1.259 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.683 -3.759 4.146 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.331 -1.294 2.407 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.230 -1.263 3.911 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.053 -1.646 6.078 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.906 -1.419 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.963 -1.308 7.322 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.186 -1.082 3.646 1.00 0.00 H new ATOM 0 HH TYR A 22 1.132 -0.781 5.626 1.00 0.00 H new ATOM 295 N ASN A 23 -7.162 -3.218 3.683 1.00 0.00 N ATOM 296 CA ASN A 23 -8.586 -3.309 3.379 1.00 0.00 C ATOM 297 C ASN A 23 -9.219 -1.922 3.318 1.00 0.00 C ATOM 298 O ASN A 23 -10.051 -1.646 2.454 1.00 0.00 O ATOM 299 CB ASN A 23 -9.300 -4.162 4.430 1.00 0.00 C ATOM 300 CG ASN A 23 -10.743 -4.444 4.063 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.043 -5.435 3.396 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.646 -3.572 4.496 1.00 0.00 N ATOM 0 H ASN A 23 -6.951 -3.042 4.665 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.694 -3.782 2.403 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.768 -5.106 4.551 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.266 -3.651 5.392 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.633 -3.710 4.279 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.353 -2.765 5.046 1.00 0.00 H new ATOM 309 N SER A 24 -8.818 -1.054 4.241 1.00 0.00 N ATOM 310 CA SER A 24 -9.348 0.304 4.295 1.00 0.00 C ATOM 311 C SER A 24 -8.382 1.290 3.645 1.00 0.00 C ATOM 312 O SER A 24 -7.196 1.000 3.481 1.00 0.00 O ATOM 313 CB SER A 24 -9.614 0.713 5.744 1.00 0.00 C ATOM 314 OG SER A 24 -9.818 2.112 5.850 1.00 0.00 O ATOM 0 H SER A 24 -8.128 -1.266 4.962 1.00 0.00 H new ATOM 0 HA SER A 24 -10.287 0.324 3.742 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.491 0.185 6.119 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.772 0.417 6.369 1.00 0.00 H new ATOM 0 HG SER A 24 -9.988 2.348 6.786 1.00 0.00 H new ATOM 320 N LYS A 25 -8.897 2.458 3.277 1.00 0.00 N ATOM 321 CA LYS A 25 -8.083 3.490 2.646 1.00 0.00 C ATOM 322 C LYS A 25 -7.319 4.295 3.692 1.00 0.00 C ATOM 323 O LYS A 25 -6.159 4.655 3.488 1.00 0.00 O ATOM 324 CB LYS A 25 -8.962 4.423 1.810 1.00 0.00 C ATOM 325 CG LYS A 25 -10.059 5.103 2.610 1.00 0.00 C ATOM 326 CD LYS A 25 -10.592 6.332 1.893 1.00 0.00 C ATOM 327 CE LYS A 25 -11.860 6.855 2.550 1.00 0.00 C ATOM 328 NZ LYS A 25 -11.569 7.592 3.811 1.00 0.00 N ATOM 0 H LYS A 25 -9.876 2.714 3.405 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.362 2.999 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.333 5.185 1.350 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.415 3.852 1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.874 4.400 2.783 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.673 5.390 3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.832 7.113 1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.796 6.087 0.851 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.383 7.514 1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.529 6.021 2.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.459 7.932 4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.093 6.956 4.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.951 8.403 3.605 1.00 0.00 H new ATOM 342 N PHE A 26 -7.976 4.575 4.813 1.00 0.00 N ATOM 343 CA PHE A 26 -7.359 5.337 5.891 1.00 0.00 C ATOM 344 C PHE A 26 -6.039 4.702 6.321 1.00 0.00 C ATOM 345 O PHE A 26 -5.045 5.394 6.533 1.00 0.00 O ATOM 346 CB PHE A 26 -8.307 5.429 7.088 1.00 0.00 C ATOM 347 CG PHE A 26 -7.969 6.542 8.037 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.217 7.862 7.695 1.00 0.00 C ATOM 349 CD2 PHE A 26 -7.404 6.270 9.273 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.906 8.888 8.567 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.091 7.292 10.149 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.343 8.603 9.795 1.00 0.00 C ATOM 0 H PHE A 26 -8.936 4.285 4.998 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.155 6.341 5.520 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.325 5.569 6.725 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.289 4.483 7.629 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.658 8.091 6.736 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.206 5.246 9.555 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.103 9.913 8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -6.650 7.066 11.109 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.100 9.404 10.478 1.00 0.00 H new ATOM 362 N ASN A 27 -6.041 3.379 6.447 1.00 0.00 N ATOM 363 CA ASN A 27 -4.845 2.649 6.853 1.00 0.00 C ATOM 364 C ASN A 27 -3.728 2.822 5.828 1.00 0.00 C ATOM 365 O ASN A 27 -2.559 2.973 6.186 1.00 0.00 O ATOM 366 CB ASN A 27 -5.164 1.163 7.029 1.00 0.00 C ATOM 367 CG ASN A 27 -6.373 0.933 7.916 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.293 1.749 7.954 1.00 0.00 O ATOM 369 ND2 ASN A 27 -6.375 -0.184 8.635 1.00 0.00 N ATOM 0 H ASN A 27 -6.856 2.791 6.274 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.507 3.057 7.806 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.343 0.714 6.052 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.300 0.657 7.459 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.161 -0.393 9.250 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.590 -0.832 8.572 1.00 0.00 H new ATOM 376 N LEU A 28 -4.096 2.800 4.551 1.00 0.00 N ATOM 377 CA LEU A 28 -3.125 2.955 3.473 1.00 0.00 C ATOM 378 C LEU A 28 -2.538 4.363 3.468 1.00 0.00 C ATOM 379 O LEU A 28 -1.320 4.539 3.462 1.00 0.00 O ATOM 380 CB LEU A 28 -3.781 2.659 2.123 1.00 0.00 C ATOM 381 CG LEU A 28 -2.852 2.666 0.909 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.948 1.443 0.921 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.659 2.723 -0.380 1.00 0.00 C ATOM 0 H LEU A 28 -5.059 2.676 4.237 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.316 2.244 3.641 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.262 1.683 2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.569 3.393 1.956 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.225 3.556 0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.294 1.465 0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.344 1.446 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.558 0.540 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.981 2.727 -1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.312 1.852 -0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.263 3.630 -0.391 1.00 0.00 H new ATOM 395 N ASP A 29 -3.413 5.363 3.471 1.00 0.00 N ATOM 396 CA ASP A 29 -2.981 6.756 3.470 1.00 0.00 C ATOM 397 C ASP A 29 -2.023 7.029 4.625 1.00 0.00 C ATOM 398 O ASP A 29 -0.937 7.574 4.428 1.00 0.00 O ATOM 399 CB ASP A 29 -4.191 7.687 3.564 1.00 0.00 C ATOM 400 CG ASP A 29 -5.179 7.469 2.435 1.00 0.00 C ATOM 401 OD1 ASP A 29 -4.733 7.195 1.301 1.00 0.00 O ATOM 402 OD2 ASP A 29 -6.398 7.571 2.685 1.00 0.00 O ATOM 0 H ASP A 29 -4.425 5.235 3.474 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.456 6.947 2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.694 7.529 4.518 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.851 8.722 3.550 1.00 0.00 H new ATOM 407 N MET A 30 -2.433 6.649 5.831 1.00 0.00 N ATOM 408 CA MET A 30 -1.610 6.853 7.017 1.00 0.00 C ATOM 409 C MET A 30 -0.329 6.028 6.939 1.00 0.00 C ATOM 410 O MET A 30 0.766 6.542 7.169 1.00 0.00 O ATOM 411 CB MET A 30 -2.394 6.480 8.277 1.00 0.00 C ATOM 412 CG MET A 30 -3.344 7.570 8.746 1.00 0.00 C ATOM 413 SD MET A 30 -2.480 9.023 9.373 1.00 0.00 S ATOM 414 CE MET A 30 -3.476 10.337 8.674 1.00 0.00 C ATOM 0 H MET A 30 -3.330 6.198 6.012 1.00 0.00 H new ATOM 0 HA MET A 30 -1.339 7.908 7.064 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.964 5.571 8.085 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.691 6.252 9.078 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.989 7.865 7.918 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.991 7.171 9.528 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.067 11.302 8.973 1.00 0.00 H new ATOM 0 HE2 MET A 30 -3.468 10.261 7.587 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.500 10.249 9.036 1.00 0.00 H new ATOM 424 N HIS A 31 -0.474 4.748 6.612 1.00 0.00 N ATOM 425 CA HIS A 31 0.673 3.853 6.503 1.00 0.00 C ATOM 426 C HIS A 31 1.794 4.501 5.696 1.00 0.00 C ATOM 427 O HIS A 31 2.939 4.556 6.142 1.00 0.00 O ATOM 428 CB HIS A 31 0.256 2.534 5.851 1.00 0.00 C ATOM 429 CG HIS A 31 1.373 1.843 5.131 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.474 1.319 5.775 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.554 1.591 3.813 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.284 0.775 4.884 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.749 0.926 3.686 1.00 0.00 N ATOM 0 H HIS A 31 -1.373 4.307 6.418 1.00 0.00 H new ATOM 0 HA HIS A 31 1.043 3.652 7.508 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.138 1.868 6.618 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.555 2.726 5.148 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.637 1.347 6.781 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.884 1.862 3.011 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.224 0.289 5.099 1.00 0.00 H new ATOM 441 N GLN A 32 1.454 4.989 4.508 1.00 0.00 N ATOM 442 CA GLN A 32 2.433 5.632 3.639 1.00 0.00 C ATOM 443 C GLN A 32 3.437 6.440 4.454 1.00 0.00 C ATOM 444 O GLN A 32 4.638 6.169 4.425 1.00 0.00 O ATOM 445 CB GLN A 32 1.731 6.541 2.629 1.00 0.00 C ATOM 446 CG GLN A 32 1.036 5.783 1.509 1.00 0.00 C ATOM 447 CD GLN A 32 0.046 6.643 0.749 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.496 7.609 1.286 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.196 6.296 -0.510 1.00 0.00 N ATOM 0 H GLN A 32 0.509 4.952 4.125 1.00 0.00 H new ATOM 0 HA GLN A 32 2.972 4.851 3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.997 7.153 3.153 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.463 7.222 2.196 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.785 5.399 0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.517 4.921 1.927 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.275 5.488 -0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.853 6.838 -1.071 1.00 0.00 H new ATOM 458 N LYS A 33 2.939 7.433 5.182 1.00 0.00 N ATOM 459 CA LYS A 33 3.791 8.281 6.007 1.00 0.00 C ATOM 460 C LYS A 33 4.943 7.478 6.603 1.00 0.00 C ATOM 461 O LYS A 33 6.086 7.937 6.627 1.00 0.00 O ATOM 462 CB LYS A 33 2.972 8.927 7.127 1.00 0.00 C ATOM 463 CG LYS A 33 1.909 9.888 6.626 1.00 0.00 C ATOM 464 CD LYS A 33 1.408 10.794 7.738 1.00 0.00 C ATOM 465 CE LYS A 33 0.886 12.114 7.190 1.00 0.00 C ATOM 466 NZ LYS A 33 1.991 13.069 6.898 1.00 0.00 N ATOM 0 H LYS A 33 1.948 7.671 5.218 1.00 0.00 H new ATOM 0 HA LYS A 33 4.207 9.063 5.372 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.494 8.143 7.714 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.646 9.461 7.797 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.317 10.494 5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.074 9.324 6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.615 10.289 8.290 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.216 10.986 8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.316 11.929 6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.201 12.561 7.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.594 13.956 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.520 13.265 7.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.631 12.654 6.192 1.00 0.00 H new ATOM 480 N VAL A 34 4.636 6.277 7.083 1.00 0.00 N ATOM 481 CA VAL A 34 5.646 5.410 7.676 1.00 0.00 C ATOM 482 C VAL A 34 6.953 5.472 6.894 1.00 0.00 C ATOM 483 O VAL A 34 8.006 5.791 7.447 1.00 0.00 O ATOM 484 CB VAL A 34 5.165 3.948 7.736 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.258 3.048 8.292 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.897 3.837 8.569 1.00 0.00 C ATOM 0 H VAL A 34 3.695 5.883 7.073 1.00 0.00 H new ATOM 0 HA VAL A 34 5.816 5.771 8.690 1.00 0.00 H new ATOM 0 HB VAL A 34 4.936 3.618 6.723 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.900 2.019 8.327 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.137 3.104 7.650 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.522 3.375 9.298 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.572 2.797 8.600 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.096 4.186 9.582 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.113 4.449 8.122 1.00 0.00 H new ATOM 496 N HIS A 35 6.878 5.167 5.602 1.00 0.00 N ATOM 497 CA HIS A 35 8.055 5.189 4.742 1.00 0.00 C ATOM 498 C HIS A 35 8.727 6.559 4.776 1.00 0.00 C ATOM 499 O HIS A 35 8.377 7.453 4.005 1.00 0.00 O ATOM 500 CB HIS A 35 7.670 4.833 3.306 1.00 0.00 C ATOM 501 CG HIS A 35 6.846 3.587 3.198 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.132 2.433 3.896 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.736 3.320 2.470 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.235 1.509 3.600 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.377 2.022 2.737 1.00 0.00 N ATOM 0 H HIS A 35 6.014 4.902 5.128 1.00 0.00 H new ATOM 0 HA HIS A 35 8.761 4.448 5.115 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.115 5.664 2.871 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.578 4.711 2.715 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.914 2.312 4.540 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.228 4.001 1.804 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.208 0.505 3.996 1.00 0.00 H new