USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 217 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 10 CYS SG : rot 171:sc= -1.03! USER MOD Set 1.2: A 13 CYS SG : rot -50:sc= 0.0781 USER MOD Set 1.3: A 17 MET CE :methyl -167:sc= -0.625 (180deg=-0.643) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -0.42 K(o=-2.4,f=-3.3) USER MOD Set 1.5: A 30 CYS SG : rot 128:sc= -0.366 USER MOD Set 2.1: A 21 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 GLN : amide:sc= 1.18 K(o=1.2,f=0.16) USER MOD Single : A 8 TYR OH : rot 30:sc= 0.813 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -148:sc= -0.181 (180deg=-0.868) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 4.120 -9.770 -0.134 1.00 0.00 N ATOM 101 CA LEU A 7 2.703 -10.073 -0.134 1.00 0.00 C ATOM 102 C LEU A 7 2.001 -9.262 -1.218 1.00 0.00 C ATOM 103 O LEU A 7 2.600 -8.934 -2.246 1.00 0.00 O ATOM 104 CB LEU A 7 2.092 -9.749 1.234 1.00 0.00 C ATOM 105 CG LEU A 7 2.914 -10.168 2.454 1.00 0.00 C ATOM 106 CD1 LEU A 7 2.231 -9.713 3.733 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.122 -11.672 2.471 1.00 0.00 C ATOM 0 HA LEU A 7 2.570 -11.136 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.922 -8.674 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.116 -10.230 1.296 1.00 0.00 H new ATOM 0 HG LEU A 7 3.891 -9.689 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.828 -10.018 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.133 -8.627 3.727 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.242 -10.166 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.709 -11.948 3.347 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.155 -12.173 2.510 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.652 -11.976 1.568 1.00 0.00 H new ATOM 119 N TYR A 8 0.779 -8.843 -0.933 1.00 0.00 N ATOM 120 CA TYR A 8 0.049 -7.961 -1.827 1.00 0.00 C ATOM 121 C TYR A 8 0.441 -6.521 -1.549 1.00 0.00 C ATOM 122 O TYR A 8 0.049 -5.953 -0.532 1.00 0.00 O ATOM 123 CB TYR A 8 -1.460 -8.128 -1.636 1.00 0.00 C ATOM 124 CG TYR A 8 -1.978 -9.485 -2.041 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.875 -10.576 -1.189 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.574 -9.671 -3.278 1.00 0.00 C ATOM 127 CE1 TYR A 8 -2.354 -11.817 -1.561 1.00 0.00 C ATOM 128 CE2 TYR A 8 -3.052 -10.906 -3.657 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.940 -11.976 -2.796 1.00 0.00 C ATOM 130 OH TYR A 8 -3.424 -13.209 -3.170 1.00 0.00 O ATOM 0 H TYR A 8 0.271 -9.101 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 8 0.300 -8.220 -2.856 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.706 -7.953 -0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.977 -7.364 -2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.413 -10.453 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.665 -8.835 -3.955 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -2.269 -12.657 -0.887 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.513 -11.035 -4.625 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.718 -13.700 -2.374 1.00 0.00 H new ATOM 140 N LEU A 9 1.277 -5.966 -2.402 1.00 0.00 N ATOM 141 CA LEU A 9 1.773 -4.615 -2.195 1.00 0.00 C ATOM 142 C LEU A 9 0.791 -3.584 -2.731 1.00 0.00 C ATOM 143 O LEU A 9 0.500 -3.551 -3.931 1.00 0.00 O ATOM 144 CB LEU A 9 3.137 -4.437 -2.867 1.00 0.00 C ATOM 145 CG LEU A 9 3.805 -3.075 -2.648 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.996 -2.800 -1.166 1.00 0.00 C ATOM 147 CD2 LEU A 9 5.139 -3.020 -3.371 1.00 0.00 C ATOM 0 H LEU A 9 1.628 -6.425 -3.243 1.00 0.00 H new ATOM 0 HA LEU A 9 1.883 -4.460 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.808 -5.215 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.019 -4.597 -3.939 1.00 0.00 H new ATOM 0 HG LEU A 9 3.152 -2.304 -3.057 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.472 -1.828 -1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.026 -2.800 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.627 -3.575 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.602 -2.047 -3.207 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.793 -3.803 -2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.981 -3.171 -4.439 1.00 0.00 H new ATOM 159 N CYS A 10 0.360 -2.690 -1.855 1.00 0.00 N ATOM 160 CA CYS A 10 -0.471 -1.579 -2.242 1.00 0.00 C ATOM 161 C CYS A 10 0.404 -0.490 -2.825 1.00 0.00 C ATOM 162 O CYS A 10 1.241 0.076 -2.136 1.00 0.00 O ATOM 163 CB CYS A 10 -1.235 -1.034 -1.034 1.00 0.00 C ATOM 164 SG CYS A 10 -1.995 0.603 -1.307 1.00 0.00 S ATOM 0 H CYS A 10 0.580 -2.721 -0.860 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.194 -1.915 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.016 -1.744 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.553 -0.969 -0.186 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.768 0.895 -0.304 1.00 0.00 H new ATOM 169 N GLU A 11 0.256 -0.243 -4.102 1.00 0.00 N ATOM 170 CA GLU A 11 1.068 0.755 -4.777 1.00 0.00 C ATOM 171 C GLU A 11 0.634 2.175 -4.410 1.00 0.00 C ATOM 172 O GLU A 11 1.098 3.147 -5.010 1.00 0.00 O ATOM 173 CB GLU A 11 0.991 0.559 -6.288 1.00 0.00 C ATOM 174 CG GLU A 11 2.110 -0.309 -6.837 1.00 0.00 C ATOM 175 CD GLU A 11 1.628 -1.667 -7.295 1.00 0.00 C ATOM 176 OE1 GLU A 11 0.409 -1.919 -7.255 1.00 0.00 O ATOM 177 OE2 GLU A 11 2.470 -2.493 -7.709 1.00 0.00 O ATOM 0 H GLU A 11 -0.419 -0.717 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 11 2.099 0.625 -4.447 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.032 0.107 -6.541 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.023 1.533 -6.776 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.584 0.204 -7.674 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.873 -0.439 -6.069 1.00 0.00 H new ATOM 184 N PHE A 12 -0.248 2.299 -3.424 1.00 0.00 N ATOM 185 CA PHE A 12 -0.721 3.604 -2.992 1.00 0.00 C ATOM 186 C PHE A 12 0.013 4.067 -1.734 1.00 0.00 C ATOM 187 O PHE A 12 0.426 5.226 -1.648 1.00 0.00 O ATOM 188 CB PHE A 12 -2.233 3.580 -2.755 1.00 0.00 C ATOM 189 CG PHE A 12 -3.033 3.192 -3.967 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.678 3.646 -5.225 1.00 0.00 C ATOM 191 CD2 PHE A 12 -4.147 2.376 -3.845 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.416 3.296 -6.339 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.890 2.022 -4.955 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.524 2.483 -6.203 1.00 0.00 C ATOM 0 H PHE A 12 -0.647 1.513 -2.912 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.508 4.318 -3.788 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.453 2.882 -1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.554 4.566 -2.420 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.813 4.282 -5.337 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.438 2.012 -2.870 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.127 3.658 -7.315 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.756 1.386 -4.846 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.103 2.208 -7.072 1.00 0.00 H new ATOM 204 N CYS A 13 0.217 3.156 -0.779 1.00 0.00 N ATOM 205 CA CYS A 13 0.940 3.495 0.446 1.00 0.00 C ATOM 206 C CYS A 13 2.160 2.598 0.631 1.00 0.00 C ATOM 207 O CYS A 13 2.953 2.791 1.555 1.00 0.00 O ATOM 208 CB CYS A 13 0.025 3.383 1.667 1.00 0.00 C ATOM 209 SG CYS A 13 -0.610 1.706 1.978 1.00 0.00 S ATOM 0 H CYS A 13 -0.105 2.189 -0.830 1.00 0.00 H new ATOM 0 HA CYS A 13 1.278 4.527 0.352 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.571 3.721 2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.819 4.060 1.537 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.122 1.226 0.884 1.00 0.00 H new ATOM 214 N LEU A 14 2.276 1.607 -0.245 1.00 0.00 N ATOM 215 CA LEU A 14 3.376 0.651 -0.229 1.00 0.00 C ATOM 216 C LEU A 14 3.387 -0.174 1.053 1.00 0.00 C ATOM 217 O LEU A 14 4.445 -0.463 1.614 1.00 0.00 O ATOM 218 CB LEU A 14 4.709 1.360 -0.456 1.00 0.00 C ATOM 219 CG LEU A 14 4.878 1.934 -1.861 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.763 3.165 -1.831 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.441 0.885 -2.805 1.00 0.00 C ATOM 0 H LEU A 14 1.603 1.443 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 14 3.224 -0.048 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.807 2.168 0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.520 0.658 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 14 3.897 2.230 -2.232 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.872 3.560 -2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.310 3.923 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.744 2.898 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.554 1.314 -3.801 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.413 0.552 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.761 0.035 -2.851 1.00 0.00 H new ATOM 233 N LYS A 15 2.216 -0.675 1.418 1.00 0.00 N ATOM 234 CA LYS A 15 2.094 -1.612 2.522 1.00 0.00 C ATOM 235 C LYS A 15 1.690 -2.979 1.981 1.00 0.00 C ATOM 236 O LYS A 15 1.113 -3.071 0.896 1.00 0.00 O ATOM 237 CB LYS A 15 1.062 -1.115 3.538 1.00 0.00 C ATOM 238 CG LYS A 15 1.407 -1.459 4.979 1.00 0.00 C ATOM 239 CD LYS A 15 2.714 -0.815 5.415 1.00 0.00 C ATOM 240 CE LYS A 15 2.489 0.243 6.480 1.00 0.00 C ATOM 241 NZ LYS A 15 2.567 1.617 5.918 1.00 0.00 N ATOM 0 H LYS A 15 1.333 -0.446 0.962 1.00 0.00 H new ATOM 0 HA LYS A 15 3.055 -1.694 3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.966 -0.033 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.090 -1.544 3.294 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.602 -1.128 5.635 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.481 -2.541 5.087 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.387 -1.581 5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.204 -0.364 4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.512 0.093 6.940 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.234 0.130 7.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.408 2.312 6.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.508 1.769 5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.840 1.733 5.184 1.00 0.00 H new ATOM 255 N TYR A 16 2.068 -4.034 2.683 1.00 0.00 N ATOM 256 CA TYR A 16 1.804 -5.385 2.213 1.00 0.00 C ATOM 257 C TYR A 16 0.585 -5.990 2.898 1.00 0.00 C ATOM 258 O TYR A 16 0.499 -6.031 4.127 1.00 0.00 O ATOM 259 CB TYR A 16 3.027 -6.268 2.446 1.00 0.00 C ATOM 260 CG TYR A 16 4.115 -6.062 1.420 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.012 -6.617 0.153 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.248 -5.314 1.718 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.006 -6.433 -0.790 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.245 -5.126 0.781 1.00 0.00 C ATOM 265 CZ TYR A 16 6.118 -5.687 -0.470 1.00 0.00 C ATOM 266 OH TYR A 16 7.109 -5.499 -1.409 1.00 0.00 O ATOM 0 H TYR A 16 2.557 -3.983 3.577 1.00 0.00 H new ATOM 0 HA TYR A 16 1.593 -5.331 1.145 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.430 -6.065 3.438 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.719 -7.314 2.435 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.141 -7.203 -0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.350 -4.873 2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.911 -6.872 -1.772 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.119 -4.542 1.028 1.00 0.00 H new ATOM 0 HH TYR A 16 7.823 -4.949 -1.025 1.00 0.00 H new ATOM 276 N MET A 17 -0.342 -6.482 2.092 1.00 0.00 N ATOM 277 CA MET A 17 -1.542 -7.131 2.600 1.00 0.00 C ATOM 278 C MET A 17 -1.386 -8.642 2.517 1.00 0.00 C ATOM 279 O MET A 17 -0.815 -9.157 1.557 1.00 0.00 O ATOM 280 CB MET A 17 -2.769 -6.699 1.800 1.00 0.00 C ATOM 281 CG MET A 17 -2.663 -5.297 1.227 1.00 0.00 C ATOM 282 SD MET A 17 -3.343 -4.041 2.324 1.00 0.00 S ATOM 283 CE MET A 17 -1.987 -2.872 2.354 1.00 0.00 C ATOM 0 H MET A 17 -0.286 -6.444 1.074 1.00 0.00 H new ATOM 0 HA MET A 17 -1.680 -6.834 3.640 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.926 -7.404 0.984 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.648 -6.754 2.442 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.616 -5.070 1.027 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.186 -5.260 0.271 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.143 -2.154 3.159 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.051 -3.405 2.520 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.940 -2.344 1.401 1.00 0.00 H new ATOM 293 N LYS A 18 -1.847 -9.344 3.543 1.00 0.00 N ATOM 294 CA LYS A 18 -1.670 -10.790 3.614 1.00 0.00 C ATOM 295 C LYS A 18 -2.680 -11.524 2.732 1.00 0.00 C ATOM 296 O LYS A 18 -2.394 -12.605 2.216 1.00 0.00 O ATOM 297 CB LYS A 18 -1.794 -11.272 5.063 1.00 0.00 C ATOM 298 CG LYS A 18 -1.213 -12.658 5.296 1.00 0.00 C ATOM 299 CD LYS A 18 0.108 -12.592 6.048 1.00 0.00 C ATOM 300 CE LYS A 18 1.278 -13.030 5.177 1.00 0.00 C ATOM 301 NZ LYS A 18 1.081 -14.391 4.614 1.00 0.00 N ATOM 0 H LYS A 18 -2.345 -8.939 4.336 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.671 -11.018 3.243 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.290 -10.561 5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.846 -11.276 5.347 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.924 -13.261 5.861 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.063 -13.156 4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.277 -11.573 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.055 -13.228 6.932 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.409 -12.317 4.363 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.194 -13.012 5.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.003 -14.862 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.476 -14.946 5.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.626 -14.318 3.682 1.00 0.00 H new ATOM 315 N SER A 19 -3.862 -10.950 2.574 1.00 0.00 N ATOM 316 CA SER A 19 -4.904 -11.577 1.773 1.00 0.00 C ATOM 317 C SER A 19 -5.381 -10.651 0.655 1.00 0.00 C ATOM 318 O SER A 19 -5.317 -9.423 0.775 1.00 0.00 O ATOM 319 CB SER A 19 -6.081 -11.986 2.664 1.00 0.00 C ATOM 320 OG SER A 19 -5.638 -12.322 3.972 1.00 0.00 O ATOM 0 H SER A 19 -4.124 -10.055 2.987 1.00 0.00 H new ATOM 0 HA SER A 19 -4.481 -12.468 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.801 -11.169 2.719 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.598 -12.838 2.221 1.00 0.00 H new ATOM 0 HG SER A 19 -6.407 -12.578 4.522 1.00 0.00 H new ATOM 326 N ARG A 20 -5.850 -11.255 -0.431 1.00 0.00 N ATOM 327 CA ARG A 20 -6.344 -10.519 -1.587 1.00 0.00 C ATOM 328 C ARG A 20 -7.540 -9.656 -1.209 1.00 0.00 C ATOM 329 O ARG A 20 -7.630 -8.501 -1.620 1.00 0.00 O ATOM 330 CB ARG A 20 -6.739 -11.492 -2.700 1.00 0.00 C ATOM 331 CG ARG A 20 -6.575 -10.919 -4.095 1.00 0.00 C ATOM 332 CD ARG A 20 -6.569 -12.013 -5.149 1.00 0.00 C ATOM 333 NE ARG A 20 -5.254 -12.644 -5.273 1.00 0.00 N ATOM 334 CZ ARG A 20 -4.627 -12.849 -6.434 1.00 0.00 C ATOM 335 NH1 ARG A 20 -5.200 -12.480 -7.578 1.00 0.00 N ATOM 336 NH2 ARG A 20 -3.427 -13.418 -6.447 1.00 0.00 N ATOM 0 H ARG A 20 -5.898 -12.269 -0.534 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.546 -9.868 -1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.134 -12.394 -2.614 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.778 -11.790 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.385 -10.219 -4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.645 -10.354 -4.150 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.312 -12.769 -4.892 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -6.862 -11.592 -6.111 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.787 -12.946 -4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.120 -12.040 -7.569 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.719 -12.638 -8.463 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.986 -13.698 -5.571 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.947 -13.575 -7.333 1.00 0.00 H new ATOM 350 N THR A 21 -8.443 -10.215 -0.408 1.00 0.00 N ATOM 351 CA THR A 21 -9.636 -9.500 0.030 1.00 0.00 C ATOM 352 C THR A 21 -9.264 -8.257 0.842 1.00 0.00 C ATOM 353 O THR A 21 -9.963 -7.244 0.802 1.00 0.00 O ATOM 354 CB THR A 21 -10.578 -10.413 0.856 1.00 0.00 C ATOM 355 OG1 THR A 21 -11.843 -9.768 1.052 1.00 0.00 O ATOM 356 CG2 THR A 21 -9.971 -10.775 2.207 1.00 0.00 C ATOM 0 H THR A 21 -8.369 -11.166 -0.048 1.00 0.00 H new ATOM 0 HA THR A 21 -10.169 -9.186 -0.867 1.00 0.00 H new ATOM 0 HB THR A 21 -10.720 -11.335 0.292 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.431 -10.353 1.574 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.661 -11.416 2.756 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.030 -11.303 2.053 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.787 -9.865 2.779 1.00 0.00 H new ATOM 364 N ILE A 22 -8.107 -8.301 1.489 1.00 0.00 N ATOM 365 CA ILE A 22 -7.603 -7.156 2.220 1.00 0.00 C ATOM 366 C ILE A 22 -7.112 -6.095 1.246 1.00 0.00 C ATOM 367 O ILE A 22 -7.546 -4.948 1.298 1.00 0.00 O ATOM 368 CB ILE A 22 -6.458 -7.562 3.169 1.00 0.00 C ATOM 369 CG1 ILE A 22 -6.972 -8.518 4.245 1.00 0.00 C ATOM 370 CG2 ILE A 22 -5.840 -6.333 3.803 1.00 0.00 C ATOM 371 CD1 ILE A 22 -5.879 -9.158 5.075 1.00 0.00 C ATOM 0 H ILE A 22 -7.502 -9.121 1.520 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.418 -6.751 2.821 1.00 0.00 H new ATOM 0 HB ILE A 22 -5.691 -8.076 2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.646 -7.974 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.559 -9.303 3.768 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.033 -6.635 4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.442 -5.683 3.024 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.599 -5.796 4.371 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.326 -9.822 5.815 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.218 -9.731 4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.306 -8.382 5.582 1.00 0.00 H new ATOM 382 N LEU A 23 -6.251 -6.508 0.324 1.00 0.00 N ATOM 383 CA LEU A 23 -5.717 -5.617 -0.703 1.00 0.00 C ATOM 384 C LEU A 23 -6.842 -4.969 -1.510 1.00 0.00 C ATOM 385 O LEU A 23 -6.813 -3.769 -1.785 1.00 0.00 O ATOM 386 CB LEU A 23 -4.792 -6.412 -1.638 1.00 0.00 C ATOM 387 CG LEU A 23 -3.741 -5.607 -2.416 1.00 0.00 C ATOM 388 CD1 LEU A 23 -4.155 -5.456 -3.865 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.504 -4.241 -1.796 1.00 0.00 C ATOM 0 H LEU A 23 -5.903 -7.465 0.266 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.153 -4.823 -0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.273 -7.165 -1.044 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.413 -6.946 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.804 -6.162 -2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.399 -4.883 -4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.254 -6.442 -4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.111 -4.935 -3.918 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.754 -3.703 -2.376 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.436 -3.675 -1.795 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.152 -4.363 -0.772 1.00 0.00 H new ATOM 401 N GLN A 24 -7.815 -5.781 -1.890 1.00 0.00 N ATOM 402 CA GLN A 24 -8.935 -5.324 -2.702 1.00 0.00 C ATOM 403 C GLN A 24 -9.728 -4.230 -1.996 1.00 0.00 C ATOM 404 O GLN A 24 -10.042 -3.200 -2.591 1.00 0.00 O ATOM 405 CB GLN A 24 -9.852 -6.502 -3.033 1.00 0.00 C ATOM 406 CG GLN A 24 -9.378 -7.323 -4.219 1.00 0.00 C ATOM 407 CD GLN A 24 -9.919 -6.803 -5.534 1.00 0.00 C ATOM 408 OE1 GLN A 24 -11.080 -7.031 -5.878 1.00 0.00 O ATOM 409 NE2 GLN A 24 -9.093 -6.084 -6.271 1.00 0.00 N ATOM 0 H GLN A 24 -7.853 -6.771 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.532 -4.904 -3.624 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.928 -7.150 -2.160 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.854 -6.126 -3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.288 -7.317 -4.250 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.687 -8.360 -4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.139 -5.917 -5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.409 -5.695 -7.159 1.00 0.00 H new ATOM 418 N GLN A 25 -10.071 -4.466 -0.739 1.00 0.00 N ATOM 419 CA GLN A 25 -10.871 -3.514 0.020 1.00 0.00 C ATOM 420 C GLN A 25 -10.035 -2.313 0.456 1.00 0.00 C ATOM 421 O GLN A 25 -10.520 -1.177 0.474 1.00 0.00 O ATOM 422 CB GLN A 25 -11.486 -4.201 1.240 1.00 0.00 C ATOM 423 CG GLN A 25 -12.715 -5.035 0.906 1.00 0.00 C ATOM 424 CD GLN A 25 -13.118 -5.966 2.032 1.00 0.00 C ATOM 425 OE1 GLN A 25 -14.187 -5.819 2.628 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.273 -6.937 2.329 1.00 0.00 N ATOM 0 H GLN A 25 -9.809 -5.306 -0.223 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.670 -3.150 -0.627 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.736 -4.842 1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.758 -3.444 1.976 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -13.547 -4.370 0.675 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.517 -5.622 0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.398 -7.027 1.813 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -12.496 -7.597 3.074 1.00 0.00 H new ATOM 435 N HIS A 26 -8.781 -2.566 0.797 1.00 0.00 N ATOM 436 CA HIS A 26 -7.872 -1.516 1.241 1.00 0.00 C ATOM 437 C HIS A 26 -7.631 -0.500 0.125 1.00 0.00 C ATOM 438 O HIS A 26 -7.548 0.702 0.377 1.00 0.00 O ATOM 439 CB HIS A 26 -6.544 -2.136 1.711 1.00 0.00 C ATOM 440 CG HIS A 26 -5.430 -1.150 1.911 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.982 -0.724 3.152 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.677 -0.489 0.994 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.995 0.168 2.945 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.788 0.328 1.659 1.00 0.00 N ATOM 0 H HIS A 26 -8.365 -3.497 0.775 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.328 -0.989 2.079 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.717 -2.664 2.649 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.227 -2.880 0.980 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.336 -1.031 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.761 -0.587 -0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.451 0.679 3.726 1.00 0.00 H new ATOM 452 N MET A 27 -7.491 -0.988 -1.102 1.00 0.00 N ATOM 453 CA MET A 27 -7.182 -0.124 -2.240 1.00 0.00 C ATOM 454 C MET A 27 -8.291 0.895 -2.494 1.00 0.00 C ATOM 455 O MET A 27 -8.079 1.896 -3.178 1.00 0.00 O ATOM 456 CB MET A 27 -6.945 -0.965 -3.497 1.00 0.00 C ATOM 457 CG MET A 27 -5.506 -1.436 -3.645 1.00 0.00 C ATOM 458 SD MET A 27 -5.113 -1.961 -5.324 1.00 0.00 S ATOM 459 CE MET A 27 -3.387 -1.496 -5.424 1.00 0.00 C ATOM 0 H MET A 27 -7.586 -1.976 -1.336 1.00 0.00 H new ATOM 0 HA MET A 27 -6.273 0.426 -1.997 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.603 -1.833 -3.474 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.220 -0.380 -4.374 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.833 -0.630 -3.354 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.327 -2.264 -2.959 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.996 -1.757 -6.408 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.290 -0.422 -5.268 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.822 -2.026 -4.657 1.00 0.00 H new ATOM 469 N LYS A 28 -9.457 0.657 -1.908 1.00 0.00 N ATOM 470 CA LYS A 28 -10.589 1.567 -2.056 1.00 0.00 C ATOM 471 C LYS A 28 -10.486 2.721 -1.068 1.00 0.00 C ATOM 472 O LYS A 28 -11.006 3.806 -1.314 1.00 0.00 O ATOM 473 CB LYS A 28 -11.910 0.824 -1.850 1.00 0.00 C ATOM 474 CG LYS A 28 -11.979 -0.518 -2.558 1.00 0.00 C ATOM 475 CD LYS A 28 -11.519 -0.411 -3.999 1.00 0.00 C ATOM 476 CE LYS A 28 -12.250 -1.396 -4.890 1.00 0.00 C ATOM 477 NZ LYS A 28 -11.606 -1.512 -6.224 1.00 0.00 N ATOM 0 H LYS A 28 -9.645 -0.159 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.565 1.969 -3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.065 0.669 -0.782 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.728 1.452 -2.203 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.358 -1.242 -2.030 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.002 -0.894 -2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.687 0.603 -4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.446 -0.596 -4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.272 -2.374 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.285 -1.078 -5.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.133 -2.194 -6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.608 -0.583 -6.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.626 -1.840 -6.109 1.00 0.00 H new ATOM 491 N LYS A 29 -9.812 2.479 0.047 1.00 0.00 N ATOM 492 CA LYS A 29 -9.635 3.510 1.062 1.00 0.00 C ATOM 493 C LYS A 29 -8.351 4.297 0.812 1.00 0.00 C ATOM 494 O LYS A 29 -8.257 5.484 1.140 1.00 0.00 O ATOM 495 CB LYS A 29 -9.640 2.908 2.469 1.00 0.00 C ATOM 496 CG LYS A 29 -8.298 2.354 2.910 1.00 0.00 C ATOM 497 CD LYS A 29 -7.849 2.959 4.229 1.00 0.00 C ATOM 498 CE LYS A 29 -8.356 2.154 5.413 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.086 2.840 6.703 1.00 0.00 N ATOM 0 H LYS A 29 -9.380 1.583 0.272 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.477 4.198 0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.956 3.672 3.179 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.381 2.110 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.366 1.271 3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.550 2.556 2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.760 3.004 4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.212 3.984 4.303 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.428 1.988 5.307 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.880 1.173 5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.447 2.260 7.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.061 2.976 6.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.561 3.765 6.710 1.00 0.00 H new ATOM 513 N CYS A 30 -7.383 3.647 0.185 1.00 0.00 N ATOM 514 CA CYS A 30 -6.142 4.300 -0.175 1.00 0.00 C ATOM 515 C CYS A 30 -6.359 5.153 -1.422 1.00 0.00 C ATOM 516 O CYS A 30 -6.224 6.376 -1.384 1.00 0.00 O ATOM 517 CB CYS A 30 -5.060 3.254 -0.417 1.00 0.00 C ATOM 518 SG CYS A 30 -3.502 3.551 0.482 1.00 0.00 S ATOM 0 H CYS A 30 -7.437 2.665 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.818 4.948 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.448 2.276 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.846 3.212 -1.485 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.166 2.478 1.134 1.00 0.00 H new