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 24 GLN : amide:sc= 0.0493 K(o=1.3,f=-11!) USER MOD Set 1.2: A 28 LYS NZ :NH3+ -110:sc= 1.25 (180deg=0) USER MOD Set 2.1: A 10 CYS SG : rot -153:sc= 0.919 USER MOD Set 2.2: A 13 CYS SG : rot 127:sc= 0.652 USER MOD Set 2.3: A 26 HIS : no HE2:sc= -0.198 K(o=1.2,f=0.26) USER MOD Set 2.4: A 30 CYS SG : rot 137:sc= -0.173 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.487 USER MOD Single : A 21 THR OG1 : rot -91:sc= 0.127 USER MOD Single : A 25 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.43) USER MOD Single : A 27 MET CE :methyl 161:sc= -0.0648 (180deg=-0.518) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 100 N LEU A 7 3.817 -10.720 -1.147 1.00 0.00 N ATOM 101 CA LEU A 7 2.463 -10.440 -0.694 1.00 0.00 C ATOM 102 C LEU A 7 1.757 -9.532 -1.691 1.00 0.00 C ATOM 103 O LEU A 7 2.116 -9.489 -2.869 1.00 0.00 O ATOM 104 CB LEU A 7 2.479 -9.776 0.688 1.00 0.00 C ATOM 105 CG LEU A 7 2.290 -10.714 1.890 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.327 -11.846 1.555 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.628 -11.272 2.353 1.00 0.00 C ATOM 0 HA LEU A 7 1.924 -11.385 -0.621 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.428 -9.253 0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.693 -9.021 0.715 1.00 0.00 H new ATOM 0 HG LEU A 7 1.858 -10.132 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.212 -12.495 2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.357 -11.430 1.282 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.722 -12.425 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.471 -11.934 3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.090 -11.831 1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.282 -10.451 2.647 1.00 0.00 H new ATOM 119 N TYR A 8 0.751 -8.814 -1.218 1.00 0.00 N ATOM 120 CA TYR A 8 -0.017 -7.912 -2.063 1.00 0.00 C ATOM 121 C TYR A 8 0.018 -6.518 -1.467 1.00 0.00 C ATOM 122 O TYR A 8 -0.510 -6.292 -0.383 1.00 0.00 O ATOM 123 CB TYR A 8 -1.456 -8.421 -2.191 1.00 0.00 C ATOM 124 CG TYR A 8 -1.544 -9.925 -2.083 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.260 -10.733 -3.177 1.00 0.00 C ATOM 126 CD2 TYR A 8 -1.857 -10.537 -0.877 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.295 -12.108 -3.072 1.00 0.00 C ATOM 128 CE2 TYR A 8 -1.883 -11.911 -0.763 1.00 0.00 C ATOM 129 CZ TYR A 8 -1.602 -12.691 -1.864 1.00 0.00 C ATOM 130 OH TYR A 8 -1.613 -14.062 -1.753 1.00 0.00 O ATOM 0 H TYR A 8 0.445 -8.839 -0.245 1.00 0.00 H new ATOM 0 HA TYR A 8 0.419 -7.875 -3.061 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.070 -7.967 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.868 -8.103 -3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.008 -10.278 -4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.084 -9.928 -0.015 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.083 -12.724 -3.933 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.122 -12.373 0.183 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.847 -14.314 -0.835 1.00 0.00 H new ATOM 140 N LEU A 9 0.773 -5.633 -2.092 1.00 0.00 N ATOM 141 CA LEU A 9 0.995 -4.306 -1.543 1.00 0.00 C ATOM 142 C LEU A 9 0.038 -3.292 -2.142 1.00 0.00 C ATOM 143 O LEU A 9 -0.414 -3.434 -3.282 1.00 0.00 O ATOM 144 CB LEU A 9 2.435 -3.859 -1.786 1.00 0.00 C ATOM 145 CG LEU A 9 2.789 -3.600 -3.236 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.518 -2.278 -3.387 1.00 0.00 C ATOM 147 CD2 LEU A 9 3.635 -4.736 -3.739 1.00 0.00 C ATOM 0 H LEU A 9 1.243 -5.808 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 9 0.811 -4.361 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.618 -2.949 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.107 -4.622 -1.394 1.00 0.00 H new ATOM 0 HG LEU A 9 1.875 -3.537 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.761 -2.115 -4.437 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.880 -1.468 -3.032 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.437 -2.300 -2.801 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.896 -4.561 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.545 -4.803 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.078 -5.669 -3.656 1.00 0.00 H new ATOM 159 N CYS A 10 -0.155 -2.211 -1.415 1.00 0.00 N ATOM 160 CA CYS A 10 -0.924 -1.100 -1.881 1.00 0.00 C ATOM 161 C CYS A 10 -0.041 -0.241 -2.765 1.00 0.00 C ATOM 162 O CYS A 10 1.153 -0.112 -2.528 1.00 0.00 O ATOM 163 CB CYS A 10 -1.442 -0.300 -0.681 1.00 0.00 C ATOM 164 SG CYS A 10 -2.066 1.360 -1.083 1.00 0.00 S ATOM 0 H CYS A 10 0.225 -2.088 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.783 -1.442 -2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.240 -0.867 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.638 -0.204 0.048 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.940 2.134 -0.046 1.00 0.00 H new ATOM 169 N GLU A 11 -0.621 0.299 -3.797 1.00 0.00 N ATOM 170 CA GLU A 11 0.114 1.136 -4.738 1.00 0.00 C ATOM 171 C GLU A 11 0.385 2.516 -4.141 1.00 0.00 C ATOM 172 O GLU A 11 1.144 3.310 -4.701 1.00 0.00 O ATOM 173 CB GLU A 11 -0.662 1.275 -6.047 1.00 0.00 C ATOM 174 CG GLU A 11 -0.838 -0.038 -6.793 1.00 0.00 C ATOM 175 CD GLU A 11 0.473 -0.621 -7.276 1.00 0.00 C ATOM 176 OE1 GLU A 11 1.389 0.156 -7.617 1.00 0.00 O ATOM 177 OE2 GLU A 11 0.594 -1.862 -7.331 1.00 0.00 O ATOM 0 H GLU A 11 -1.609 0.181 -4.021 1.00 0.00 H new ATOM 0 HA GLU A 11 1.070 0.655 -4.944 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.644 1.697 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.144 1.984 -6.693 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.331 -0.758 -6.140 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.496 0.121 -7.647 1.00 0.00 H new ATOM 184 N PHE A 12 -0.259 2.807 -3.021 1.00 0.00 N ATOM 185 CA PHE A 12 -0.116 4.105 -2.380 1.00 0.00 C ATOM 186 C PHE A 12 0.602 3.987 -1.036 1.00 0.00 C ATOM 187 O PHE A 12 1.277 4.921 -0.603 1.00 0.00 O ATOM 188 CB PHE A 12 -1.490 4.755 -2.193 1.00 0.00 C ATOM 189 CG PHE A 12 -2.435 4.511 -3.339 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.327 5.241 -4.509 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.424 3.547 -3.244 1.00 0.00 C ATOM 192 CE1 PHE A 12 -3.190 5.014 -5.566 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.290 3.315 -4.295 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.171 4.049 -5.457 1.00 0.00 C ATOM 0 H PHE A 12 -0.885 2.163 -2.538 1.00 0.00 H new ATOM 0 HA PHE A 12 0.492 4.735 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.940 4.376 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.359 5.829 -2.064 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.560 5.997 -4.598 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.520 2.969 -2.337 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.096 5.590 -6.474 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.058 2.561 -4.207 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.845 3.869 -6.281 1.00 0.00 H new ATOM 204 N CYS A 13 0.481 2.827 -0.394 1.00 0.00 N ATOM 205 CA CYS A 13 1.145 2.582 0.883 1.00 0.00 C ATOM 206 C CYS A 13 2.376 1.720 0.676 1.00 0.00 C ATOM 207 O CYS A 13 3.373 1.851 1.388 1.00 0.00 O ATOM 208 CB CYS A 13 0.199 1.879 1.857 1.00 0.00 C ATOM 209 SG CYS A 13 -1.269 2.851 2.311 1.00 0.00 S ATOM 0 H CYS A 13 -0.071 2.042 -0.738 1.00 0.00 H new ATOM 0 HA CYS A 13 1.438 3.545 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.126 0.938 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.750 1.630 2.764 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.340 2.148 2.090 1.00 0.00 H new ATOM 214 N LEU A 14 2.267 0.808 -0.279 1.00 0.00 N ATOM 215 CA LEU A 14 3.324 -0.136 -0.598 1.00 0.00 C ATOM 216 C LEU A 14 3.615 -1.043 0.590 1.00 0.00 C ATOM 217 O LEU A 14 4.719 -1.575 0.746 1.00 0.00 O ATOM 218 CB LEU A 14 4.578 0.599 -1.081 1.00 0.00 C ATOM 219 CG LEU A 14 4.329 1.522 -2.278 1.00 0.00 C ATOM 220 CD1 LEU A 14 4.775 2.939 -1.971 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.027 0.997 -3.521 1.00 0.00 C ATOM 0 H LEU A 14 1.434 0.703 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 14 2.987 -0.774 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.983 1.188 -0.258 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.337 -0.135 -1.351 1.00 0.00 H new ATOM 0 HG LEU A 14 3.256 1.538 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.588 3.575 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.218 3.318 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.841 2.943 -1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.835 1.669 -4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.100 0.941 -3.339 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.647 0.004 -3.760 1.00 0.00 H new ATOM 233 N LYS A 15 2.579 -1.262 1.391 1.00 0.00 N ATOM 234 CA LYS A 15 2.656 -2.148 2.537 1.00 0.00 C ATOM 235 C LYS A 15 2.037 -3.496 2.194 1.00 0.00 C ATOM 236 O LYS A 15 0.907 -3.560 1.708 1.00 0.00 O ATOM 237 CB LYS A 15 1.927 -1.526 3.730 1.00 0.00 C ATOM 238 CG LYS A 15 1.948 -2.388 4.981 1.00 0.00 C ATOM 239 CD LYS A 15 3.268 -2.265 5.721 1.00 0.00 C ATOM 240 CE LYS A 15 3.229 -1.141 6.743 1.00 0.00 C ATOM 241 NZ LYS A 15 4.263 -0.111 6.468 1.00 0.00 N ATOM 0 H LYS A 15 1.665 -0.829 1.261 1.00 0.00 H new ATOM 0 HA LYS A 15 3.703 -2.296 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.380 -0.561 3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.891 -1.334 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.132 -2.094 5.640 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.778 -3.430 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.495 -3.206 6.222 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.071 -2.082 5.007 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.243 -0.677 6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.381 -1.552 7.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.205 0.639 7.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.206 -0.549 6.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.103 0.299 5.526 1.00 0.00 H new ATOM 255 N TYR A 16 2.821 -4.551 2.342 1.00 0.00 N ATOM 256 CA TYR A 16 2.380 -5.894 1.996 1.00 0.00 C ATOM 257 C TYR A 16 1.202 -6.337 2.855 1.00 0.00 C ATOM 258 O TYR A 16 1.334 -6.519 4.069 1.00 0.00 O ATOM 259 CB TYR A 16 3.535 -6.883 2.159 1.00 0.00 C ATOM 260 CG TYR A 16 4.580 -6.776 1.073 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.393 -5.937 -0.015 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.756 -7.508 1.138 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.344 -5.828 -1.006 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.716 -7.407 0.151 1.00 0.00 C ATOM 265 CZ TYR A 16 6.505 -6.563 -0.921 1.00 0.00 C ATOM 266 OH TYR A 16 7.457 -6.460 -1.910 1.00 0.00 O ATOM 0 H TYR A 16 3.774 -4.503 2.702 1.00 0.00 H new ATOM 0 HA TYR A 16 2.053 -5.877 0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.010 -6.718 3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.135 -7.897 2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.484 -5.358 -0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.924 -8.169 1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.179 -5.169 -1.846 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.626 -7.985 0.217 1.00 0.00 H new ATOM 0 HH TYR A 16 8.215 -7.044 -1.697 1.00 0.00 H new ATOM 276 N MET A 17 0.080 -6.591 2.202 1.00 0.00 N ATOM 277 CA MET A 17 -1.096 -7.126 2.867 1.00 0.00 C ATOM 278 C MET A 17 -1.074 -8.637 2.752 1.00 0.00 C ATOM 279 O MET A 17 -0.502 -9.175 1.803 1.00 0.00 O ATOM 280 CB MET A 17 -2.373 -6.559 2.248 1.00 0.00 C ATOM 281 CG MET A 17 -2.548 -5.069 2.481 1.00 0.00 C ATOM 282 SD MET A 17 -2.832 -4.662 4.216 1.00 0.00 S ATOM 283 CE MET A 17 -2.564 -2.889 4.191 1.00 0.00 C ATOM 0 H MET A 17 -0.041 -6.433 1.202 1.00 0.00 H new ATOM 0 HA MET A 17 -1.083 -6.837 3.918 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.365 -6.753 1.175 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.233 -7.087 2.660 1.00 0.00 H new ATOM 0 HG2 MET A 17 -1.660 -4.544 2.130 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.387 -4.709 1.886 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.703 -2.486 5.194 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.549 -2.679 3.853 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.277 -2.423 3.510 1.00 0.00 H new ATOM 293 N LYS A 18 -1.583 -9.318 3.763 1.00 0.00 N ATOM 294 CA LYS A 18 -1.474 -10.768 3.823 1.00 0.00 C ATOM 295 C LYS A 18 -2.513 -11.450 2.942 1.00 0.00 C ATOM 296 O LYS A 18 -2.325 -12.590 2.522 1.00 0.00 O ATOM 297 CB LYS A 18 -1.617 -11.250 5.264 1.00 0.00 C ATOM 298 CG LYS A 18 -0.667 -10.564 6.235 1.00 0.00 C ATOM 299 CD LYS A 18 0.785 -10.788 5.845 1.00 0.00 C ATOM 300 CE LYS A 18 1.255 -12.182 6.224 1.00 0.00 C ATOM 301 NZ LYS A 18 2.536 -12.152 6.972 1.00 0.00 N ATOM 0 H LYS A 18 -2.074 -8.895 4.551 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.487 -11.038 3.446 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.642 -11.083 5.594 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.442 -12.325 5.297 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.878 -9.495 6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.837 -10.944 7.242 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.901 -10.644 4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.413 -10.045 6.336 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.492 -12.669 6.831 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.376 -12.782 5.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.821 -13.123 7.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.271 -11.710 6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.415 -11.602 7.846 1.00 0.00 H new ATOM 315 N SER A 19 -3.606 -10.757 2.663 1.00 0.00 N ATOM 316 CA SER A 19 -4.661 -11.314 1.828 1.00 0.00 C ATOM 317 C SER A 19 -5.057 -10.335 0.731 1.00 0.00 C ATOM 318 O SER A 19 -5.134 -9.124 0.964 1.00 0.00 O ATOM 319 CB SER A 19 -5.881 -11.663 2.683 1.00 0.00 C ATOM 320 OG SER A 19 -5.499 -12.019 4.002 1.00 0.00 O ATOM 0 H SER A 19 -3.786 -9.812 3.001 1.00 0.00 H new ATOM 0 HA SER A 19 -4.282 -12.222 1.359 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.561 -10.812 2.716 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.426 -12.488 2.224 1.00 0.00 H new ATOM 0 HG SER A 19 -6.298 -12.235 4.527 1.00 0.00 H new ATOM 326 N ARG A 20 -5.352 -10.872 -0.449 1.00 0.00 N ATOM 327 CA ARG A 20 -5.796 -10.067 -1.581 1.00 0.00 C ATOM 328 C ARG A 20 -7.111 -9.373 -1.255 1.00 0.00 C ATOM 329 O ARG A 20 -7.314 -8.211 -1.599 1.00 0.00 O ATOM 330 CB ARG A 20 -5.972 -10.953 -2.814 1.00 0.00 C ATOM 331 CG ARG A 20 -4.939 -10.707 -3.901 1.00 0.00 C ATOM 332 CD ARG A 20 -5.158 -11.614 -5.105 1.00 0.00 C ATOM 333 NE ARG A 20 -5.818 -12.872 -4.747 1.00 0.00 N ATOM 334 CZ ARG A 20 -7.080 -13.169 -5.066 1.00 0.00 C ATOM 335 NH1 ARG A 20 -7.817 -12.296 -5.744 1.00 0.00 N ATOM 336 NH2 ARG A 20 -7.606 -14.329 -4.697 1.00 0.00 N ATOM 0 H ARG A 20 -5.291 -11.871 -0.646 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.040 -9.309 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.922 -11.998 -2.509 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.967 -10.789 -3.228 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.986 -9.665 -4.218 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.940 -10.873 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.761 -11.089 -5.846 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.197 -11.831 -5.572 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.281 -13.563 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.419 -11.399 -6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.781 -12.523 -5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.046 -14.998 -4.168 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.570 -14.553 -4.942 1.00 0.00 H new ATOM 350 N THR A 21 -7.973 -10.086 -0.541 1.00 0.00 N ATOM 351 CA THR A 21 -9.261 -9.558 -0.117 1.00 0.00 C ATOM 352 C THR A 21 -9.092 -8.284 0.712 1.00 0.00 C ATOM 353 O THR A 21 -9.794 -7.289 0.506 1.00 0.00 O ATOM 354 CB THR A 21 -10.008 -10.610 0.721 1.00 0.00 C ATOM 355 OG1 THR A 21 -9.070 -11.567 1.241 1.00 0.00 O ATOM 356 CG2 THR A 21 -11.055 -11.331 -0.113 1.00 0.00 C ATOM 0 H THR A 21 -7.798 -11.045 -0.241 1.00 0.00 H new ATOM 0 HA THR A 21 -9.835 -9.318 -1.012 1.00 0.00 H new ATOM 0 HB THR A 21 -10.512 -10.099 1.541 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.983 -12.314 0.613 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.567 -12.069 0.505 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.779 -10.609 -0.492 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.571 -11.833 -0.951 1.00 0.00 H new ATOM 364 N ILE A 22 -8.120 -8.315 1.618 1.00 0.00 N ATOM 365 CA ILE A 22 -7.815 -7.178 2.474 1.00 0.00 C ATOM 366 C ILE A 22 -7.257 -6.020 1.653 1.00 0.00 C ATOM 367 O ILE A 22 -7.692 -4.879 1.796 1.00 0.00 O ATOM 368 CB ILE A 22 -6.802 -7.585 3.573 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.526 -8.274 4.729 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.017 -6.383 4.081 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.641 -9.202 5.524 1.00 0.00 C ATOM 0 H ILE A 22 -7.524 -9.127 1.778 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.740 -6.853 2.950 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.091 -8.283 3.131 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.935 -7.515 5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.370 -8.839 4.334 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.316 -6.705 4.851 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.467 -5.932 3.255 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.706 -5.650 4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.220 -9.657 6.328 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.252 -9.983 4.870 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.811 -8.638 5.949 1.00 0.00 H new ATOM 382 N LEU A 23 -6.305 -6.328 0.784 1.00 0.00 N ATOM 383 CA LEU A 23 -5.657 -5.317 -0.039 1.00 0.00 C ATOM 384 C LEU A 23 -6.658 -4.642 -0.975 1.00 0.00 C ATOM 385 O LEU A 23 -6.617 -3.427 -1.176 1.00 0.00 O ATOM 386 CB LEU A 23 -4.527 -5.959 -0.846 1.00 0.00 C ATOM 387 CG LEU A 23 -3.328 -5.059 -1.165 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.135 -4.970 -2.664 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.487 -3.666 -0.565 1.00 0.00 C ATOM 0 H LEU A 23 -5.962 -7.276 0.630 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.244 -4.550 0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.166 -6.829 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.941 -6.324 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.444 -5.508 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.281 -4.329 -2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.954 -5.966 -3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.031 -4.551 -3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.616 -3.061 -0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.383 -3.196 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.576 -3.745 0.519 1.00 0.00 H new ATOM 401 N GLN A 24 -7.560 -5.434 -1.539 1.00 0.00 N ATOM 402 CA GLN A 24 -8.556 -4.912 -2.461 1.00 0.00 C ATOM 403 C GLN A 24 -9.473 -3.910 -1.767 1.00 0.00 C ATOM 404 O GLN A 24 -9.634 -2.782 -2.235 1.00 0.00 O ATOM 405 CB GLN A 24 -9.375 -6.052 -3.064 1.00 0.00 C ATOM 406 CG GLN A 24 -9.039 -6.320 -4.521 1.00 0.00 C ATOM 407 CD GLN A 24 -9.153 -5.076 -5.379 1.00 0.00 C ATOM 408 OE1 GLN A 24 -10.241 -4.702 -5.813 1.00 0.00 O ATOM 409 NE2 GLN A 24 -8.029 -4.423 -5.630 1.00 0.00 N ATOM 0 H GLN A 24 -7.621 -6.439 -1.374 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.033 -4.393 -3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.205 -6.960 -2.485 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.435 -5.814 -2.979 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.025 -6.714 -4.591 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.707 -7.088 -4.910 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.145 -4.765 -5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.047 -3.578 -6.201 1.00 0.00 H new ATOM 418 N GLN A 25 -10.023 -4.298 -0.620 1.00 0.00 N ATOM 419 CA GLN A 25 -10.903 -3.415 0.145 1.00 0.00 C ATOM 420 C GLN A 25 -10.134 -2.206 0.684 1.00 0.00 C ATOM 421 O GLN A 25 -10.715 -1.151 0.949 1.00 0.00 O ATOM 422 CB GLN A 25 -11.575 -4.179 1.293 1.00 0.00 C ATOM 423 CG GLN A 25 -10.724 -4.291 2.547 1.00 0.00 C ATOM 424 CD GLN A 25 -11.131 -5.458 3.422 1.00 0.00 C ATOM 425 OE1 GLN A 25 -11.471 -5.283 4.590 1.00 0.00 O ATOM 426 NE2 GLN A 25 -11.099 -6.656 2.866 1.00 0.00 N ATOM 0 H GLN A 25 -9.876 -5.215 -0.199 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.679 -3.051 -0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -12.512 -3.683 1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.829 -5.182 0.948 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.677 -4.402 2.263 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.803 -3.367 3.120 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -10.811 -6.759 1.893 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -11.363 -7.478 3.410 1.00 0.00 H new ATOM 435 N HIS A 26 -8.820 -2.353 0.799 1.00 0.00 N ATOM 436 CA HIS A 26 -7.969 -1.265 1.247 1.00 0.00 C ATOM 437 C HIS A 26 -7.787 -0.248 0.124 1.00 0.00 C ATOM 438 O HIS A 26 -7.992 0.948 0.318 1.00 0.00 O ATOM 439 CB HIS A 26 -6.601 -1.798 1.713 1.00 0.00 C ATOM 440 CG HIS A 26 -5.585 -0.718 1.941 1.00 0.00 C ATOM 441 ND1 HIS A 26 -5.295 -0.182 3.182 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.853 -0.007 1.041 1.00 0.00 C ATOM 443 CE1 HIS A 26 -4.425 0.825 2.998 1.00 0.00 C ATOM 444 NE2 HIS A 26 -4.137 0.956 1.722 1.00 0.00 N ATOM 0 H HIS A 26 -8.323 -3.218 0.587 1.00 0.00 H new ATOM 0 HA HIS A 26 -8.450 -0.776 2.094 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.735 -2.361 2.637 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.218 -2.495 0.967 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -5.673 -0.495 4.076 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.835 -0.169 -0.027 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.019 1.440 3.787 1.00 0.00 H new ATOM 452 N MET A 27 -7.342 -0.725 -1.034 1.00 0.00 N ATOM 453 CA MET A 27 -7.020 0.153 -2.155 1.00 0.00 C ATOM 454 C MET A 27 -8.255 0.881 -2.668 1.00 0.00 C ATOM 455 O MET A 27 -8.146 1.930 -3.300 1.00 0.00 O ATOM 456 CB MET A 27 -6.365 -0.636 -3.288 1.00 0.00 C ATOM 457 CG MET A 27 -4.846 -0.686 -3.191 1.00 0.00 C ATOM 458 SD MET A 27 -4.077 -1.522 -4.594 1.00 0.00 S ATOM 459 CE MET A 27 -4.448 -0.372 -5.916 1.00 0.00 C ATOM 0 H MET A 27 -7.196 -1.717 -1.222 1.00 0.00 H new ATOM 0 HA MET A 27 -6.315 0.901 -1.792 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.756 -1.654 -3.285 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.646 -0.189 -4.242 1.00 0.00 H new ATOM 0 HG2 MET A 27 -4.458 0.330 -3.124 1.00 0.00 H new ATOM 0 HG3 MET A 27 -4.563 -1.197 -2.271 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.777 -0.554 -6.756 1.00 0.00 H new ATOM 0 HE2 MET A 27 -5.480 -0.510 -6.239 1.00 0.00 H new ATOM 0 HE3 MET A 27 -4.313 0.649 -5.559 1.00 0.00 H new ATOM 469 N LYS A 28 -9.423 0.353 -2.345 1.00 0.00 N ATOM 470 CA LYS A 28 -10.677 0.983 -2.736 1.00 0.00 C ATOM 471 C LYS A 28 -10.890 2.285 -1.969 1.00 0.00 C ATOM 472 O LYS A 28 -11.538 3.208 -2.459 1.00 0.00 O ATOM 473 CB LYS A 28 -11.852 0.032 -2.505 1.00 0.00 C ATOM 474 CG LYS A 28 -12.370 -0.608 -3.781 1.00 0.00 C ATOM 475 CD LYS A 28 -11.297 -1.437 -4.468 1.00 0.00 C ATOM 476 CE LYS A 28 -11.122 -1.030 -5.921 1.00 0.00 C ATOM 477 NZ LYS A 28 -10.580 -2.142 -6.743 1.00 0.00 N ATOM 0 H LYS A 28 -9.532 -0.510 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.623 1.215 -3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.545 -0.752 -1.813 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.664 0.579 -2.026 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.227 -1.241 -3.549 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.722 0.168 -4.461 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.351 -1.319 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.562 -2.493 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.082 -0.712 -6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.451 -0.173 -5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.603 -1.922 -7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.591 -3.021 -6.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.166 -2.262 -7.594 1.00 0.00 H new ATOM 491 N LYS A 29 -10.300 2.377 -0.782 1.00 0.00 N ATOM 492 CA LYS A 29 -10.399 3.590 0.018 1.00 0.00 C ATOM 493 C LYS A 29 -9.157 4.458 -0.163 1.00 0.00 C ATOM 494 O LYS A 29 -9.207 5.679 -0.018 1.00 0.00 O ATOM 495 CB LYS A 29 -10.614 3.248 1.494 1.00 0.00 C ATOM 496 CG LYS A 29 -9.331 2.972 2.255 1.00 0.00 C ATOM 497 CD LYS A 29 -9.256 3.775 3.541 1.00 0.00 C ATOM 498 CE LYS A 29 -9.282 2.874 4.765 1.00 0.00 C ATOM 499 NZ LYS A 29 -8.244 3.253 5.758 1.00 0.00 N ATOM 0 H LYS A 29 -9.752 1.630 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.263 4.158 -0.328 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.140 4.073 1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.261 2.374 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.267 1.909 2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.475 3.214 1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.343 4.371 3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.092 4.473 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.266 2.925 5.232 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.128 1.840 4.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.297 2.614 6.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.303 3.180 5.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.405 4.231 6.072 1.00 0.00 H new ATOM 513 N CYS A 30 -8.039 3.812 -0.460 1.00 0.00 N ATOM 514 CA CYS A 30 -6.781 4.509 -0.661 1.00 0.00 C ATOM 515 C CYS A 30 -6.771 5.228 -2.007 1.00 0.00 C ATOM 516 O CYS A 30 -6.166 6.292 -2.150 1.00 0.00 O ATOM 517 CB CYS A 30 -5.622 3.518 -0.594 1.00 0.00 C ATOM 518 SG CYS A 30 -4.182 4.108 0.349 1.00 0.00 S ATOM 0 H CYS A 30 -7.980 2.799 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.668 5.252 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.979 2.590 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.304 3.281 -1.609 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.733 3.148 1.101 1.00 0.00 H new