USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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 20:sc= -1.84 USER MOD Set 1.2: A 18 CYS SG : rot -67:sc= -0.068 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.914 K(o=-3.3,f=-6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.461 K(o=-3.3,f=-6.6) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -170:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.897 K(o=-0.9,f=-2.1!) USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.0496 (180deg=-0.43) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.15) USER MOD Single : A 34 THR OG1 : rot -48:sc= 0.818 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.875 -9.164 -4.514 1.00 0.00 N ATOM 100 CA LYS A 11 -6.769 -8.214 -4.527 1.00 0.00 C ATOM 101 C LYS A 11 -6.185 -8.078 -5.930 1.00 0.00 C ATOM 102 O LYS A 11 -5.048 -8.471 -6.196 1.00 0.00 O ATOM 103 CB LYS A 11 -5.678 -8.656 -3.550 1.00 0.00 C ATOM 104 CG LYS A 11 -6.158 -8.771 -2.113 1.00 0.00 C ATOM 105 CD LYS A 11 -4.999 -8.723 -1.132 1.00 0.00 C ATOM 106 CE LYS A 11 -5.408 -9.240 0.239 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.219 -8.241 0.989 1.00 0.00 N ATOM 0 HA LYS A 11 -7.154 -7.243 -4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.284 -9.620 -3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.854 -7.944 -3.593 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.854 -7.961 -1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.706 -9.705 -1.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.171 -9.320 -1.515 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.638 -7.698 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.981 -10.160 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.516 -9.489 0.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.478 -8.631 1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.664 -7.372 1.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.083 -8.022 0.453 1.00 0.00 H new ATOM 121 N PRO A 12 -6.978 -7.509 -6.850 1.00 0.00 N ATOM 122 CA PRO A 12 -6.559 -7.306 -8.240 1.00 0.00 C ATOM 123 C PRO A 12 -5.477 -6.240 -8.370 1.00 0.00 C ATOM 124 O PRO A 12 -4.992 -5.965 -9.468 1.00 0.00 O ATOM 125 CB PRO A 12 -7.845 -6.851 -8.935 1.00 0.00 C ATOM 126 CG PRO A 12 -8.666 -6.243 -7.851 1.00 0.00 C ATOM 127 CD PRO A 12 -8.344 -7.017 -6.603 1.00 0.00 C ATOM 0 HA PRO A 12 -6.122 -8.207 -8.670 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.634 -6.129 -9.724 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.362 -7.690 -9.400 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.428 -5.187 -7.727 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.729 -6.305 -8.085 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.389 -6.386 -5.716 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.045 -7.837 -6.447 1.00 0.00 H new ATOM 135 N TYR A 13 -5.102 -5.644 -7.244 1.00 0.00 N ATOM 136 CA TYR A 13 -4.078 -4.606 -7.233 1.00 0.00 C ATOM 137 C TYR A 13 -2.804 -5.105 -6.558 1.00 0.00 C ATOM 138 O TYR A 13 -2.846 -5.667 -5.464 1.00 0.00 O ATOM 139 CB TYR A 13 -4.594 -3.358 -6.514 1.00 0.00 C ATOM 140 CG TYR A 13 -5.947 -2.893 -7.004 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.119 -3.410 -6.466 1.00 0.00 C ATOM 142 CD2 TYR A 13 -6.053 -1.935 -8.006 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.356 -2.988 -6.911 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.286 -1.507 -8.456 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.435 -2.036 -7.906 1.00 0.00 C ATOM 146 OH TYR A 13 -9.666 -1.612 -8.352 1.00 0.00 O ATOM 0 H TYR A 13 -5.492 -5.862 -6.327 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.844 -4.351 -8.267 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.655 -3.564 -5.445 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.873 -2.551 -6.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.061 -4.155 -5.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.156 -1.519 -8.440 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.257 -3.401 -6.482 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.351 -0.762 -9.235 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.546 -0.939 -9.054 1.00 0.00 H new ATOM 156 N GLY A 14 -1.670 -4.894 -7.219 1.00 0.00 N ATOM 157 CA GLY A 14 -0.399 -5.327 -6.669 1.00 0.00 C ATOM 158 C GLY A 14 0.701 -4.305 -6.877 1.00 0.00 C ATOM 159 O GLY A 14 0.929 -3.846 -7.997 1.00 0.00 O ATOM 0 H GLY A 14 -1.609 -4.431 -8.126 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.515 -5.520 -5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.108 -6.269 -7.133 1.00 0.00 H new ATOM 163 N CYS A 15 1.385 -3.946 -5.796 1.00 0.00 N ATOM 164 CA CYS A 15 2.465 -2.969 -5.863 1.00 0.00 C ATOM 165 C CYS A 15 3.743 -3.608 -6.400 1.00 0.00 C ATOM 166 O CYS A 15 4.727 -3.756 -5.677 1.00 0.00 O ATOM 167 CB CYS A 15 2.725 -2.370 -4.479 1.00 0.00 C ATOM 168 SG CYS A 15 3.898 -0.975 -4.482 1.00 0.00 S ATOM 0 H CYS A 15 1.210 -4.317 -4.862 1.00 0.00 H new ATOM 0 HA CYS A 15 2.162 -2.175 -6.545 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.778 -2.034 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.108 -3.151 -3.822 1.00 0.00 H new ATOM 0 HG CYS A 15 3.977 -0.477 -5.680 1.00 0.00 H new ATOM 173 N ASN A 16 3.718 -3.984 -7.675 1.00 0.00 N ATOM 174 CA ASN A 16 4.874 -4.608 -8.310 1.00 0.00 C ATOM 175 C ASN A 16 6.174 -4.031 -7.760 1.00 0.00 C ATOM 176 O ASN A 16 7.163 -4.745 -7.601 1.00 0.00 O ATOM 177 CB ASN A 16 4.816 -4.410 -9.826 1.00 0.00 C ATOM 178 CG ASN A 16 5.998 -5.041 -10.537 1.00 0.00 C ATOM 179 OD1 ASN A 16 6.234 -6.244 -10.424 1.00 0.00 O ATOM 180 ND2 ASN A 16 6.748 -4.230 -11.274 1.00 0.00 N ATOM 0 H ASN A 16 2.911 -3.868 -8.288 1.00 0.00 H new ATOM 0 HA ASN A 16 4.849 -5.675 -8.088 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.892 -4.841 -10.211 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.788 -3.344 -10.050 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.557 -4.598 -11.775 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.515 -3.239 -11.339 1.00 0.00 H new ATOM 187 N GLU A 17 6.164 -2.733 -7.470 1.00 0.00 N ATOM 188 CA GLU A 17 7.343 -2.061 -6.937 1.00 0.00 C ATOM 189 C GLU A 17 8.023 -2.917 -5.872 1.00 0.00 C ATOM 190 O GLU A 17 9.228 -3.161 -5.932 1.00 0.00 O ATOM 191 CB GLU A 17 6.959 -0.702 -6.346 1.00 0.00 C ATOM 192 CG GLU A 17 6.275 0.222 -7.339 1.00 0.00 C ATOM 193 CD GLU A 17 7.166 0.581 -8.512 1.00 0.00 C ATOM 194 OE1 GLU A 17 7.375 -0.287 -9.386 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.656 1.729 -8.557 1.00 0.00 O ATOM 0 H GLU A 17 5.353 -2.127 -7.595 1.00 0.00 H new ATOM 0 HA GLU A 17 8.044 -1.908 -7.757 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.298 -0.860 -5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.857 -0.214 -5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.368 -0.256 -7.709 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.968 1.135 -6.828 1.00 0.00 H new ATOM 202 N CYS A 18 7.241 -3.370 -4.898 1.00 0.00 N ATOM 203 CA CYS A 18 7.766 -4.197 -3.818 1.00 0.00 C ATOM 204 C CYS A 18 7.229 -5.623 -3.916 1.00 0.00 C ATOM 205 O CYS A 18 7.940 -6.586 -3.631 1.00 0.00 O ATOM 206 CB CYS A 18 7.400 -3.594 -2.461 1.00 0.00 C ATOM 207 SG CYS A 18 5.607 -3.479 -2.158 1.00 0.00 S ATOM 0 H CYS A 18 6.241 -3.178 -4.834 1.00 0.00 H new ATOM 0 HA CYS A 18 8.851 -4.228 -3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.853 -4.196 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.835 -2.597 -2.389 1.00 0.00 H new ATOM 0 HG CYS A 18 5.083 -2.614 -2.975 1.00 0.00 H new ATOM 212 N GLY A 19 5.969 -5.748 -4.320 1.00 0.00 N ATOM 213 CA GLY A 19 5.358 -7.059 -4.448 1.00 0.00 C ATOM 214 C GLY A 19 4.213 -7.262 -3.476 1.00 0.00 C ATOM 215 O GLY A 19 3.889 -8.393 -3.114 1.00 0.00 O ATOM 0 H GLY A 19 5.360 -4.966 -4.561 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.993 -7.188 -5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.113 -7.827 -4.280 1.00 0.00 H new ATOM 219 N LYS A 20 3.598 -6.163 -3.051 1.00 0.00 N ATOM 220 CA LYS A 20 2.482 -6.224 -2.114 1.00 0.00 C ATOM 221 C LYS A 20 1.152 -6.293 -2.857 1.00 0.00 C ATOM 222 O LYS A 20 1.112 -6.253 -4.087 1.00 0.00 O ATOM 223 CB LYS A 20 2.499 -5.006 -1.188 1.00 0.00 C ATOM 224 CG LYS A 20 3.343 -5.201 0.059 1.00 0.00 C ATOM 225 CD LYS A 20 3.002 -4.178 1.129 1.00 0.00 C ATOM 226 CE LYS A 20 3.589 -4.565 2.478 1.00 0.00 C ATOM 227 NZ LYS A 20 3.194 -3.609 3.550 1.00 0.00 N ATOM 0 H LYS A 20 3.854 -5.219 -3.341 1.00 0.00 H new ATOM 0 HA LYS A 20 2.591 -7.128 -1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.876 -4.145 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.477 -4.771 -0.891 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.186 -6.206 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.399 -5.121 -0.199 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.382 -3.200 0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.919 -4.087 1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.256 -5.568 2.745 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.676 -4.599 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.614 -3.908 4.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.534 -2.656 3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.158 -3.595 3.638 1.00 0.00 H new ATOM 241 N THR A 21 0.062 -6.397 -2.102 1.00 0.00 N ATOM 242 CA THR A 21 -1.270 -6.471 -2.688 1.00 0.00 C ATOM 243 C THR A 21 -2.260 -5.607 -1.915 1.00 0.00 C ATOM 244 O THR A 21 -2.047 -5.300 -0.742 1.00 0.00 O ATOM 245 CB THR A 21 -1.789 -7.921 -2.722 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.746 -8.487 -1.408 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.959 -8.770 -3.673 1.00 0.00 C ATOM 0 H THR A 21 0.076 -6.432 -1.083 1.00 0.00 H new ATOM 0 HA THR A 21 -1.187 -6.098 -3.709 1.00 0.00 H new ATOM 0 HB THR A 21 -2.819 -7.907 -3.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.925 -9.449 -1.460 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.344 -9.790 -3.681 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.017 -8.353 -4.678 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.080 -8.777 -3.343 1.00 0.00 H new ATOM 255 N PHE A 22 -3.343 -5.218 -2.580 1.00 0.00 N ATOM 256 CA PHE A 22 -4.366 -4.388 -1.955 1.00 0.00 C ATOM 257 C PHE A 22 -5.726 -4.618 -2.608 1.00 0.00 C ATOM 258 O PHE A 22 -5.856 -4.568 -3.831 1.00 0.00 O ATOM 259 CB PHE A 22 -3.984 -2.910 -2.052 1.00 0.00 C ATOM 260 CG PHE A 22 -2.615 -2.608 -1.513 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.498 -2.708 -2.327 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.445 -2.224 -0.193 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.237 -2.431 -1.834 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.186 -1.946 0.306 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.081 -2.049 -0.516 1.00 0.00 C ATOM 0 H PHE A 22 -3.535 -5.464 -3.551 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.435 -4.669 -0.904 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.032 -2.598 -3.095 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.719 -2.317 -1.508 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.614 -3.006 -3.359 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.306 -2.141 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.626 -2.513 -2.479 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.067 -1.649 1.337 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.903 -1.831 -0.129 1.00 0.00 H new ATOM 275 N SER A 23 -6.737 -4.870 -1.782 1.00 0.00 N ATOM 276 CA SER A 23 -8.087 -5.112 -2.279 1.00 0.00 C ATOM 277 C SER A 23 -8.523 -4.002 -3.230 1.00 0.00 C ATOM 278 O SER A 23 -9.088 -4.266 -4.291 1.00 0.00 O ATOM 279 CB SER A 23 -9.071 -5.215 -1.112 1.00 0.00 C ATOM 280 OG SER A 23 -9.026 -6.501 -0.519 1.00 0.00 O ATOM 0 H SER A 23 -6.647 -4.912 -0.767 1.00 0.00 H new ATOM 0 HA SER A 23 -8.083 -6.055 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.834 -4.458 -0.364 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.081 -5.009 -1.465 1.00 0.00 H new ATOM 0 HG SER A 23 -9.663 -6.541 0.225 1.00 0.00 H new ATOM 286 N GLN A 24 -8.255 -2.759 -2.842 1.00 0.00 N ATOM 287 CA GLN A 24 -8.620 -1.608 -3.659 1.00 0.00 C ATOM 288 C GLN A 24 -7.395 -0.762 -3.986 1.00 0.00 C ATOM 289 O GLN A 24 -6.388 -0.808 -3.278 1.00 0.00 O ATOM 290 CB GLN A 24 -9.666 -0.756 -2.939 1.00 0.00 C ATOM 291 CG GLN A 24 -9.145 -0.095 -1.673 1.00 0.00 C ATOM 292 CD GLN A 24 -10.163 0.831 -1.037 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.593 1.812 -1.645 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.556 0.524 0.194 1.00 0.00 N ATOM 0 H GLN A 24 -7.786 -2.524 -1.967 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.043 -1.977 -4.593 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.026 0.015 -3.620 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.521 -1.382 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.862 -0.865 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.242 0.469 -1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.174 -0.298 0.661 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.240 1.111 0.672 1.00 0.00 H new ATOM 303 N LYS A 25 -7.486 0.012 -5.063 1.00 0.00 N ATOM 304 CA LYS A 25 -6.385 0.870 -5.484 1.00 0.00 C ATOM 305 C LYS A 25 -6.227 2.056 -4.538 1.00 0.00 C ATOM 306 O LYS A 25 -5.114 2.402 -4.141 1.00 0.00 O ATOM 307 CB LYS A 25 -6.619 1.370 -6.911 1.00 0.00 C ATOM 308 CG LYS A 25 -5.655 2.464 -7.338 1.00 0.00 C ATOM 309 CD LYS A 25 -5.802 2.791 -8.815 1.00 0.00 C ATOM 310 CE LYS A 25 -5.065 1.785 -9.685 1.00 0.00 C ATOM 311 NZ LYS A 25 -3.590 1.863 -9.495 1.00 0.00 N ATOM 0 H LYS A 25 -8.311 0.062 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.468 0.282 -5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.531 0.530 -7.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.639 1.744 -6.993 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.836 3.361 -6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.632 2.149 -7.134 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.858 2.800 -9.083 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.415 3.792 -9.007 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.409 0.778 -9.447 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.306 1.965 -10.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.111 1.478 -10.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.309 2.855 -9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.318 1.310 -8.657 1.00 0.00 H new ATOM 325 N SER A 26 -7.347 2.674 -4.179 1.00 0.00 N ATOM 326 CA SER A 26 -7.332 3.823 -3.281 1.00 0.00 C ATOM 327 C SER A 26 -6.257 3.662 -2.210 1.00 0.00 C ATOM 328 O SER A 26 -5.591 4.627 -1.834 1.00 0.00 O ATOM 329 CB SER A 26 -8.702 4.000 -2.622 1.00 0.00 C ATOM 330 OG SER A 26 -8.823 5.283 -2.034 1.00 0.00 O ATOM 0 H SER A 26 -8.277 2.399 -4.496 1.00 0.00 H new ATOM 0 HA SER A 26 -7.103 4.711 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.487 3.862 -3.365 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.845 3.233 -1.861 1.00 0.00 H new ATOM 0 HG SER A 26 -9.707 5.372 -1.621 1.00 0.00 H new ATOM 336 N ILE A 27 -6.095 2.436 -1.724 1.00 0.00 N ATOM 337 CA ILE A 27 -5.101 2.147 -0.698 1.00 0.00 C ATOM 338 C ILE A 27 -3.710 2.001 -1.305 1.00 0.00 C ATOM 339 O ILE A 27 -2.751 2.623 -0.845 1.00 0.00 O ATOM 340 CB ILE A 27 -5.448 0.862 0.077 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.865 0.951 0.647 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.438 0.625 1.189 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.312 -0.308 1.355 1.00 0.00 C ATOM 0 H ILE A 27 -6.639 1.627 -2.024 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.107 2.991 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.406 0.018 -0.611 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.916 1.787 1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.561 1.169 -0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.697 -0.287 1.727 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.441 0.522 0.760 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.451 1.469 1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.325 -0.173 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.294 -1.144 0.656 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.639 -0.516 2.187 1.00 0.00 H new ATOM 355 N LEU A 28 -3.607 1.178 -2.343 1.00 0.00 N ATOM 356 CA LEU A 28 -2.333 0.951 -3.016 1.00 0.00 C ATOM 357 C LEU A 28 -1.703 2.271 -3.447 1.00 0.00 C ATOM 358 O LEU A 28 -0.556 2.562 -3.109 1.00 0.00 O ATOM 359 CB LEU A 28 -2.532 0.046 -4.233 1.00 0.00 C ATOM 360 CG LEU A 28 -1.359 -0.030 -5.212 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.135 -0.624 -4.533 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.740 -0.846 -6.438 1.00 0.00 C ATOM 0 H LEU A 28 -4.390 0.657 -2.737 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.660 0.461 -2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.750 -0.962 -3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.412 0.390 -4.777 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.114 0.982 -5.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.689 -0.670 -5.245 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.151 0.001 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.366 -1.629 -4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.894 -0.889 -7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.012 -1.856 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.588 -0.378 -6.938 1.00 0.00 H new ATOM 374 N SER A 29 -2.461 3.067 -4.195 1.00 0.00 N ATOM 375 CA SER A 29 -1.976 4.356 -4.674 1.00 0.00 C ATOM 376 C SER A 29 -1.204 5.087 -3.579 1.00 0.00 C ATOM 377 O SER A 29 -0.100 5.579 -3.806 1.00 0.00 O ATOM 378 CB SER A 29 -3.145 5.219 -5.152 1.00 0.00 C ATOM 379 OG SER A 29 -2.728 6.550 -5.401 1.00 0.00 O ATOM 0 H SER A 29 -3.413 2.842 -4.482 1.00 0.00 H new ATOM 0 HA SER A 29 -1.302 4.174 -5.511 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.569 4.791 -6.061 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.934 5.216 -4.400 1.00 0.00 H new ATOM 0 HG SER A 29 -3.493 7.081 -5.707 1.00 0.00 H new ATOM 385 N ALA A 30 -1.795 5.153 -2.391 1.00 0.00 N ATOM 386 CA ALA A 30 -1.164 5.821 -1.260 1.00 0.00 C ATOM 387 C ALA A 30 0.106 5.093 -0.831 1.00 0.00 C ATOM 388 O ALA A 30 1.058 5.712 -0.355 1.00 0.00 O ATOM 389 CB ALA A 30 -2.137 5.920 -0.094 1.00 0.00 C ATOM 0 H ALA A 30 -2.710 4.752 -2.187 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.887 6.827 -1.574 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.652 6.421 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.014 6.491 -0.399 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.443 4.919 0.210 1.00 0.00 H new ATOM 395 N HIS A 31 0.113 3.775 -1.001 1.00 0.00 N ATOM 396 CA HIS A 31 1.266 2.962 -0.631 1.00 0.00 C ATOM 397 C HIS A 31 2.390 3.118 -1.651 1.00 0.00 C ATOM 398 O HIS A 31 3.561 2.908 -1.335 1.00 0.00 O ATOM 399 CB HIS A 31 0.865 1.491 -0.518 1.00 0.00 C ATOM 400 CG HIS A 31 2.031 0.551 -0.517 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.711 0.196 0.629 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.636 -0.110 -1.531 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.684 -0.642 0.320 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.660 -0.844 -0.985 1.00 0.00 N ATOM 0 H HIS A 31 -0.667 3.247 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 31 1.627 3.307 0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.293 1.348 0.399 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.205 1.238 -1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.364 -0.068 -2.575 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.380 -1.086 1.016 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.299 -1.447 -1.503 1.00 0.00 H new ATOM 412 N GLN A 32 2.026 3.487 -2.875 1.00 0.00 N ATOM 413 CA GLN A 32 3.004 3.670 -3.941 1.00 0.00 C ATOM 414 C GLN A 32 3.740 4.996 -3.783 1.00 0.00 C ATOM 415 O GLN A 32 4.825 5.184 -4.333 1.00 0.00 O ATOM 416 CB GLN A 32 2.318 3.613 -5.307 1.00 0.00 C ATOM 417 CG GLN A 32 2.058 2.199 -5.799 1.00 0.00 C ATOM 418 CD GLN A 32 1.843 2.133 -7.298 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.645 2.650 -8.075 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.755 1.494 -7.713 1.00 0.00 N ATOM 0 H GLN A 32 1.061 3.665 -3.153 1.00 0.00 H new ATOM 0 HA GLN A 32 3.732 2.861 -3.874 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.371 4.149 -5.251 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.937 4.135 -6.037 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.901 1.563 -5.528 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.181 1.798 -5.292 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.117 1.080 -7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.558 1.417 -8.711 1.00 0.00 H new ATOM 429 N ARG A 33 3.143 5.912 -3.028 1.00 0.00 N ATOM 430 CA ARG A 33 3.742 7.222 -2.799 1.00 0.00 C ATOM 431 C ARG A 33 5.152 7.084 -2.233 1.00 0.00 C ATOM 432 O ARG A 33 6.066 7.807 -2.630 1.00 0.00 O ATOM 433 CB ARG A 33 2.875 8.042 -1.842 1.00 0.00 C ATOM 434 CG ARG A 33 1.612 8.594 -2.485 1.00 0.00 C ATOM 435 CD ARG A 33 0.976 9.674 -1.625 1.00 0.00 C ATOM 436 NE ARG A 33 0.356 9.124 -0.423 1.00 0.00 N ATOM 437 CZ ARG A 33 0.122 9.834 0.675 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.453 11.117 0.721 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.446 9.262 1.728 1.00 0.00 N ATOM 0 H ARG A 33 2.245 5.772 -2.564 1.00 0.00 H new ATOM 0 HA ARG A 33 3.803 7.738 -3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.597 7.419 -0.992 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.465 8.871 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.851 9.003 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.899 7.785 -2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.734 10.403 -1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.225 10.206 -2.209 1.00 0.00 H new ATOM 0 HE ARG A 33 0.088 8.140 -0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.888 11.561 -0.088 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.272 11.660 1.565 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.704 8.276 1.695 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.625 9.808 2.570 1.00 0.00 H new ATOM 453 N THR A 34 5.322 6.149 -1.303 1.00 0.00 N ATOM 454 CA THR A 34 6.619 5.917 -0.681 1.00 0.00 C ATOM 455 C THR A 34 7.479 4.989 -1.532 1.00 0.00 C ATOM 456 O THR A 34 8.427 4.378 -1.038 1.00 0.00 O ATOM 457 CB THR A 34 6.467 5.310 0.726 1.00 0.00 C ATOM 458 OG1 THR A 34 7.739 5.268 1.382 1.00 0.00 O ATOM 459 CG2 THR A 34 5.884 3.907 0.650 1.00 0.00 C ATOM 0 H THR A 34 4.577 5.540 -0.964 1.00 0.00 H new ATOM 0 HA THR A 34 7.108 6.888 -0.599 1.00 0.00 H new ATOM 0 HB THR A 34 5.785 5.940 1.297 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.406 4.880 0.778 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.786 3.499 1.656 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.903 3.946 0.177 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.545 3.270 0.063 1.00 0.00 H new ATOM 467 N HIS A 35 7.142 4.889 -2.814 1.00 0.00 N ATOM 468 CA HIS A 35 7.885 4.036 -3.735 1.00 0.00 C ATOM 469 C HIS A 35 8.428 4.846 -4.908 1.00 0.00 C ATOM 470 O HIS A 35 8.365 4.412 -6.059 1.00 0.00 O ATOM 471 CB HIS A 35 6.992 2.906 -4.250 1.00 0.00 C ATOM 472 CG HIS A 35 6.916 1.733 -3.322 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.024 1.015 -2.925 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.856 1.154 -2.712 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.648 0.044 -2.111 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.337 0.107 -1.965 1.00 0.00 N ATOM 0 H HIS A 35 6.360 5.388 -3.238 1.00 0.00 H new ATOM 0 HA HIS A 35 8.727 3.605 -3.193 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.987 3.294 -4.415 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.366 2.570 -5.217 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.823 1.459 -2.797 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.302 -0.678 -1.645 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.773 -0.520 -1.391 1.00 0.00 H new