USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 12 SER OG : rot 50:sc= 1.07 USER MOD Single : A 13 SER OG : rot -56:sc= 0.0784 USER MOD Single : A 14 ASN : amide:sc= -0.363 K(o=-0.36,f=-1.3) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.82 USER MOD Single : A 21 THR OG1 : rot 29:sc= -1.05 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -56:sc= 0.498 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.378 -5.312 -3.378 1.00 0.00 N ATOM 81 CA PHE A 6 4.804 -6.686 -2.975 1.00 0.00 C ATOM 82 C PHE A 6 3.878 -7.729 -3.607 1.00 0.00 C ATOM 83 O PHE A 6 4.220 -8.355 -4.593 1.00 0.00 O ATOM 84 CB PHE A 6 4.760 -6.805 -1.447 1.00 0.00 C ATOM 85 CG PHE A 6 5.803 -5.897 -0.841 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.152 -6.052 -1.185 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.422 -4.899 0.064 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.119 -5.210 -0.624 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.389 -4.056 0.625 1.00 0.00 C ATOM 90 CZ PHE A 6 7.738 -4.212 0.281 1.00 0.00 C ATOM 0 HA PHE A 6 5.821 -6.864 -3.323 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.770 -6.536 -1.079 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.942 -7.837 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.446 -6.822 -1.883 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.382 -4.779 0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.159 -5.330 -0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.095 -3.286 1.323 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.484 -3.562 0.714 1.00 0.00 H new ATOM 100 N GLY A 7 2.712 -7.924 -3.046 1.00 0.00 N ATOM 101 CA GLY A 7 1.761 -8.929 -3.606 1.00 0.00 C ATOM 102 C GLY A 7 2.151 -10.330 -3.129 1.00 0.00 C ATOM 103 O GLY A 7 1.885 -11.314 -3.794 1.00 0.00 O ATOM 0 H GLY A 7 2.377 -7.428 -2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.744 -8.697 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.774 -8.889 -4.695 1.00 0.00 H new ATOM 107 N ASN A 8 2.778 -10.428 -1.983 1.00 0.00 N ATOM 108 CA ASN A 8 3.183 -11.767 -1.459 1.00 0.00 C ATOM 109 C ASN A 8 2.074 -12.353 -0.573 1.00 0.00 C ATOM 110 O ASN A 8 2.265 -13.367 0.073 1.00 0.00 O ATOM 111 CB ASN A 8 4.466 -11.624 -0.637 1.00 0.00 C ATOM 112 CG ASN A 8 5.679 -11.736 -1.560 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.740 -11.086 -2.586 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.658 -12.537 -1.238 1.00 0.00 N ATOM 0 H ASN A 8 3.027 -9.638 -1.388 1.00 0.00 H new ATOM 0 HA ASN A 8 3.354 -12.438 -2.301 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.475 -10.663 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.507 -12.397 0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.473 -12.617 -1.847 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.608 -13.083 -0.378 1.00 0.00 H new ATOM 121 N GLY A 9 0.914 -11.734 -0.539 1.00 0.00 N ATOM 122 CA GLY A 9 -0.199 -12.264 0.297 1.00 0.00 C ATOM 123 C GLY A 9 -0.047 -11.825 1.762 1.00 0.00 C ATOM 124 O GLY A 9 -0.919 -12.077 2.572 1.00 0.00 O ATOM 0 H GLY A 9 0.696 -10.883 -1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.153 -11.910 -0.095 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.215 -13.352 0.240 1.00 0.00 H new ATOM 128 N ARG A 10 1.041 -11.174 2.114 1.00 0.00 N ATOM 129 CA ARG A 10 1.224 -10.731 3.529 1.00 0.00 C ATOM 130 C ARG A 10 1.491 -9.228 3.560 1.00 0.00 C ATOM 131 O ARG A 10 2.193 -8.695 2.720 1.00 0.00 O ATOM 132 CB ARG A 10 2.409 -11.472 4.150 1.00 0.00 C ATOM 133 CG ARG A 10 3.641 -11.284 3.268 1.00 0.00 C ATOM 134 CD ARG A 10 4.808 -12.090 3.839 1.00 0.00 C ATOM 135 NE ARG A 10 5.965 -12.036 2.893 1.00 0.00 N ATOM 136 CZ ARG A 10 7.180 -12.378 3.272 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.431 -12.782 4.496 1.00 0.00 N ATOM 138 NH2 ARG A 10 8.158 -12.314 2.411 1.00 0.00 N ATOM 0 H ARG A 10 1.805 -10.933 1.482 1.00 0.00 H new ATOM 0 HA ARG A 10 0.321 -10.953 4.098 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.604 -11.093 5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.178 -12.532 4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.425 -11.609 2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.906 -10.228 3.216 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.100 -11.689 4.810 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.505 -13.125 4.000 1.00 0.00 H new ATOM 0 HE ARG A 10 5.810 -11.728 1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.676 -12.837 5.180 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.381 -13.041 4.763 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.978 -12.002 1.457 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.103 -12.576 2.692 1.00 0.00 H new ATOM 152 N CYS A 11 0.929 -8.543 4.518 1.00 0.00 N ATOM 153 CA CYS A 11 1.136 -7.065 4.611 1.00 0.00 C ATOM 154 C CYS A 11 1.061 -6.596 6.061 1.00 0.00 C ATOM 155 O CYS A 11 0.573 -7.288 6.933 1.00 0.00 O ATOM 156 CB CYS A 11 0.047 -6.336 3.821 1.00 0.00 C ATOM 157 SG CYS A 11 -1.590 -6.938 4.324 1.00 0.00 S ATOM 0 H CYS A 11 0.333 -8.942 5.243 1.00 0.00 H new ATOM 0 HA CYS A 11 2.122 -6.841 4.203 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.118 -5.262 3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.191 -6.497 2.753 1.00 0.00 H new ATOM 162 N SER A 12 1.517 -5.396 6.304 1.00 0.00 N ATOM 163 CA SER A 12 1.457 -4.819 7.678 1.00 0.00 C ATOM 164 C SER A 12 0.359 -3.751 7.715 1.00 0.00 C ATOM 165 O SER A 12 -0.228 -3.478 8.745 1.00 0.00 O ATOM 166 CB SER A 12 2.805 -4.188 8.032 1.00 0.00 C ATOM 167 OG SER A 12 3.417 -3.693 6.848 1.00 0.00 O ATOM 0 H SER A 12 1.933 -4.785 5.601 1.00 0.00 H new ATOM 0 HA SER A 12 1.235 -5.604 8.401 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.664 -3.378 8.748 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.451 -4.926 8.508 1.00 0.00 H new ATOM 0 HG SER A 12 2.774 -3.143 6.353 1.00 0.00 H new ATOM 173 N SER A 13 0.075 -3.158 6.585 1.00 0.00 N ATOM 174 CA SER A 13 -0.984 -2.116 6.502 1.00 0.00 C ATOM 175 C SER A 13 -1.639 -2.207 5.121 1.00 0.00 C ATOM 176 O SER A 13 -1.296 -3.062 4.326 1.00 0.00 O ATOM 177 CB SER A 13 -0.361 -0.732 6.687 1.00 0.00 C ATOM 178 OG SER A 13 0.644 -0.535 5.701 1.00 0.00 O ATOM 0 H SER A 13 0.543 -3.358 5.701 1.00 0.00 H new ATOM 0 HA SER A 13 -1.728 -2.273 7.283 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.127 0.039 6.602 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.070 -0.644 7.685 1.00 0.00 H new ATOM 0 HG SER A 13 1.306 -1.255 5.760 1.00 0.00 H new ATOM 184 N ASN A 14 -2.575 -1.343 4.831 1.00 0.00 N ATOM 185 CA ASN A 14 -3.251 -1.387 3.498 1.00 0.00 C ATOM 186 C ASN A 14 -2.255 -1.017 2.395 1.00 0.00 C ATOM 187 O ASN A 14 -2.292 -1.559 1.305 1.00 0.00 O ATOM 188 CB ASN A 14 -4.418 -0.398 3.485 1.00 0.00 C ATOM 189 CG ASN A 14 -5.690 -1.104 3.960 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.665 -1.837 4.929 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.807 -0.914 3.313 1.00 0.00 N ATOM 0 H ASN A 14 -2.902 -0.608 5.458 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.624 -2.395 3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.197 0.451 4.132 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.562 -0.003 2.480 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.660 -1.381 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.827 -0.299 2.500 1.00 0.00 H new ATOM 198 N ARG A 15 -1.367 -0.094 2.669 1.00 0.00 N ATOM 199 CA ARG A 15 -0.369 0.325 1.637 1.00 0.00 C ATOM 200 C ARG A 15 0.630 -0.804 1.351 1.00 0.00 C ATOM 201 O ARG A 15 1.396 -0.725 0.408 1.00 0.00 O ATOM 202 CB ARG A 15 0.388 1.559 2.132 1.00 0.00 C ATOM 203 CG ARG A 15 1.084 2.237 0.951 1.00 0.00 C ATOM 204 CD ARG A 15 1.846 3.468 1.446 1.00 0.00 C ATOM 205 NE ARG A 15 2.854 3.877 0.421 1.00 0.00 N ATOM 206 CZ ARG A 15 3.977 3.204 0.253 1.00 0.00 C ATOM 207 NH1 ARG A 15 4.260 2.146 0.978 1.00 0.00 N ATOM 208 NH2 ARG A 15 4.827 3.600 -0.654 1.00 0.00 N ATOM 0 H ARG A 15 -1.290 0.388 3.564 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.902 0.558 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.302 2.255 2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.122 1.271 2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.771 1.540 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.349 2.528 0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.152 4.287 1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.342 3.246 2.391 1.00 0.00 H new ATOM 0 HE ARG A 15 2.670 4.694 -0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.605 1.826 1.691 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.135 1.644 0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.620 4.421 -1.223 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.699 3.089 -0.794 1.00 0.00 H new ATOM 222 N ASP A 16 0.630 -1.851 2.140 1.00 0.00 N ATOM 223 CA ASP A 16 1.581 -2.974 1.892 1.00 0.00 C ATOM 224 C ASP A 16 0.954 -4.002 0.937 1.00 0.00 C ATOM 225 O ASP A 16 1.445 -5.109 0.814 1.00 0.00 O ATOM 226 CB ASP A 16 1.915 -3.653 3.217 1.00 0.00 C ATOM 227 CG ASP A 16 3.140 -2.984 3.841 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.230 -3.199 3.338 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.969 -2.266 4.813 1.00 0.00 O ATOM 0 H ASP A 16 0.013 -1.974 2.943 1.00 0.00 H new ATOM 0 HA ASP A 16 2.489 -2.577 1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.065 -3.585 3.896 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.110 -4.713 3.055 1.00 0.00 H new ATOM 234 N CYS A 17 -0.122 -3.656 0.261 1.00 0.00 N ATOM 235 CA CYS A 17 -0.760 -4.631 -0.675 1.00 0.00 C ATOM 236 C CYS A 17 -0.670 -4.110 -2.112 1.00 0.00 C ATOM 237 O CYS A 17 0.010 -3.138 -2.384 1.00 0.00 O ATOM 238 CB CYS A 17 -2.226 -4.824 -0.290 1.00 0.00 C ATOM 239 SG CYS A 17 -2.315 -5.610 1.333 1.00 0.00 S ATOM 0 H CYS A 17 -0.579 -2.746 0.319 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.238 -5.586 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.739 -3.862 -0.270 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.732 -5.440 -1.034 1.00 0.00 H new ATOM 244 N CYS A 18 -1.343 -4.756 -3.036 1.00 0.00 N ATOM 245 CA CYS A 18 -1.287 -4.306 -4.461 1.00 0.00 C ATOM 246 C CYS A 18 -2.676 -3.847 -4.914 1.00 0.00 C ATOM 247 O CYS A 18 -3.613 -3.812 -4.139 1.00 0.00 O ATOM 248 CB CYS A 18 -0.813 -5.464 -5.348 1.00 0.00 C ATOM 249 SG CYS A 18 0.745 -6.129 -4.699 1.00 0.00 S ATOM 0 H CYS A 18 -1.927 -5.574 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.588 -3.474 -4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.571 -6.247 -5.377 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.674 -5.118 -6.372 1.00 0.00 H new ATOM 0 HG CYS A 18 1.252 -6.962 -5.558 1.00 0.00 H new ATOM 254 N GLU A 19 -2.809 -3.487 -6.166 1.00 0.00 N ATOM 255 CA GLU A 19 -4.128 -3.017 -6.688 1.00 0.00 C ATOM 256 C GLU A 19 -5.172 -4.130 -6.561 1.00 0.00 C ATOM 257 O GLU A 19 -6.262 -3.913 -6.066 1.00 0.00 O ATOM 258 CB GLU A 19 -3.980 -2.625 -8.160 1.00 0.00 C ATOM 259 CG GLU A 19 -4.897 -1.440 -8.473 1.00 0.00 C ATOM 260 CD GLU A 19 -4.194 -0.487 -9.442 1.00 0.00 C ATOM 261 OE1 GLU A 19 -3.867 -0.920 -10.535 1.00 0.00 O ATOM 262 OE2 GLU A 19 -3.995 0.660 -9.075 1.00 0.00 O ATOM 0 H GLU A 19 -2.055 -3.499 -6.853 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.455 -2.155 -6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.944 -2.362 -8.374 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.232 -3.471 -8.799 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.830 -1.795 -8.910 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.155 -0.914 -7.554 1.00 0.00 H new ATOM 269 N LEU A 20 -4.848 -5.320 -7.007 1.00 0.00 N ATOM 270 CA LEU A 20 -5.821 -6.457 -6.922 1.00 0.00 C ATOM 271 C LEU A 20 -6.293 -6.645 -5.472 1.00 0.00 C ATOM 272 O LEU A 20 -7.357 -7.179 -5.224 1.00 0.00 O ATOM 273 CB LEU A 20 -5.143 -7.740 -7.404 1.00 0.00 C ATOM 274 CG LEU A 20 -6.204 -8.723 -7.900 1.00 0.00 C ATOM 275 CD1 LEU A 20 -5.631 -9.558 -9.048 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.615 -9.650 -6.755 1.00 0.00 C ATOM 0 H LEU A 20 -3.949 -5.554 -7.428 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.684 -6.234 -7.550 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.440 -7.513 -8.205 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.569 -8.187 -6.593 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.074 -8.169 -8.252 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.388 -10.259 -9.401 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.336 -8.899 -9.865 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.760 -10.111 -8.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.371 -10.351 -7.108 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.744 -10.203 -6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.023 -9.058 -5.936 1.00 0.00 H new ATOM 288 N THR A 21 -5.509 -6.206 -4.520 1.00 0.00 N ATOM 289 CA THR A 21 -5.900 -6.352 -3.089 1.00 0.00 C ATOM 290 C THR A 21 -5.681 -5.013 -2.374 1.00 0.00 C ATOM 291 O THR A 21 -4.633 -4.789 -1.809 1.00 0.00 O ATOM 292 CB THR A 21 -5.031 -7.426 -2.433 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.663 -7.054 -2.546 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.259 -8.767 -3.132 1.00 0.00 C ATOM 0 H THR A 21 -4.610 -5.750 -4.676 1.00 0.00 H new ATOM 0 HA THR A 21 -6.949 -6.642 -3.019 1.00 0.00 H new ATOM 0 HB THR A 21 -5.298 -7.521 -1.380 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.591 -6.077 -2.571 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.639 -9.531 -2.664 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.309 -9.048 -3.046 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.992 -8.678 -4.185 1.00 0.00 H new ATOM 302 N PRO A 22 -6.670 -4.150 -2.417 1.00 0.00 N ATOM 303 CA PRO A 22 -6.603 -2.803 -1.769 1.00 0.00 C ATOM 304 C PRO A 22 -6.842 -2.879 -0.255 1.00 0.00 C ATOM 305 O PRO A 22 -6.938 -1.856 0.399 1.00 0.00 O ATOM 306 CB PRO A 22 -7.713 -2.019 -2.453 1.00 0.00 C ATOM 307 CG PRO A 22 -8.717 -3.029 -2.974 1.00 0.00 C ATOM 308 CD PRO A 22 -7.991 -4.368 -3.110 1.00 0.00 C ATOM 0 HA PRO A 22 -5.620 -2.344 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.187 -1.331 -1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.313 -1.417 -3.269 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.562 -3.118 -2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.118 -2.710 -3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.556 -5.175 -2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.851 -4.640 -4.156 1.00 0.00 H new ATOM 316 N VAL A 23 -6.936 -4.063 0.318 1.00 0.00 N ATOM 317 CA VAL A 23 -7.166 -4.145 1.795 1.00 0.00 C ATOM 318 C VAL A 23 -6.101 -5.024 2.465 1.00 0.00 C ATOM 319 O VAL A 23 -5.612 -5.980 1.892 1.00 0.00 O ATOM 320 CB VAL A 23 -8.571 -4.702 2.069 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.701 -6.137 1.555 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.848 -4.672 3.574 1.00 0.00 C ATOM 0 H VAL A 23 -6.864 -4.958 -0.166 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.090 -3.143 2.218 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.297 -4.080 1.545 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.705 -6.508 1.761 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.521 -6.156 0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.970 -6.771 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.845 -5.067 3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.108 -5.282 4.092 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.788 -3.645 3.935 1.00 0.00 H new ATOM 332 N CYS A 24 -5.757 -4.702 3.686 1.00 0.00 N ATOM 333 CA CYS A 24 -4.742 -5.499 4.434 1.00 0.00 C ATOM 334 C CYS A 24 -5.374 -5.969 5.746 1.00 0.00 C ATOM 335 O CYS A 24 -5.427 -5.236 6.717 1.00 0.00 O ATOM 336 CB CYS A 24 -3.517 -4.620 4.719 1.00 0.00 C ATOM 337 SG CYS A 24 -2.259 -5.556 5.636 1.00 0.00 S ATOM 0 H CYS A 24 -6.142 -3.911 4.201 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.424 -6.362 3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.097 -4.257 3.781 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.817 -3.744 5.294 1.00 0.00 H new ATOM 342 N LYS A 25 -5.863 -7.180 5.774 1.00 0.00 N ATOM 343 CA LYS A 25 -6.510 -7.706 7.014 1.00 0.00 C ATOM 344 C LYS A 25 -5.851 -9.023 7.430 1.00 0.00 C ATOM 345 O LYS A 25 -5.471 -9.826 6.601 1.00 0.00 O ATOM 346 CB LYS A 25 -7.998 -7.949 6.747 1.00 0.00 C ATOM 347 CG LYS A 25 -8.162 -8.841 5.508 1.00 0.00 C ATOM 348 CD LYS A 25 -9.242 -9.896 5.769 1.00 0.00 C ATOM 349 CE LYS A 25 -8.840 -11.217 5.109 1.00 0.00 C ATOM 350 NZ LYS A 25 -9.981 -12.174 5.176 1.00 0.00 N ATOM 0 H LYS A 25 -5.843 -7.831 4.989 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.392 -6.976 7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.460 -8.424 7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.510 -6.999 6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.434 -8.234 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.216 -9.327 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.373 -10.039 6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.199 -9.557 5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.556 -11.045 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.969 -11.637 5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.708 -13.072 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.232 -12.346 6.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.800 -11.773 4.677 1.00 0.00 H new ATOM 364 N ARG A 26 -5.725 -9.249 8.715 1.00 0.00 N ATOM 365 CA ARG A 26 -5.100 -10.514 9.211 1.00 0.00 C ATOM 366 C ARG A 26 -3.667 -10.631 8.687 1.00 0.00 C ATOM 367 O ARG A 26 -3.195 -11.711 8.384 1.00 0.00 O ATOM 368 CB ARG A 26 -5.920 -11.716 8.730 1.00 0.00 C ATOM 369 CG ARG A 26 -6.997 -12.045 9.766 1.00 0.00 C ATOM 370 CD ARG A 26 -7.991 -13.044 9.170 1.00 0.00 C ATOM 371 NE ARG A 26 -8.815 -13.642 10.265 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.848 -14.418 10.003 1.00 0.00 C ATOM 373 NH1 ARG A 26 -10.200 -14.703 8.770 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.537 -14.917 10.993 1.00 0.00 N ATOM 0 H ARG A 26 -6.031 -8.607 9.446 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.082 -10.497 10.301 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.381 -11.494 7.768 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.269 -12.577 8.580 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.539 -12.463 10.662 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.516 -11.135 10.068 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.636 -12.544 8.447 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.457 -13.828 8.633 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.573 -13.445 11.236 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.670 -14.321 7.987 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.004 -15.306 8.596 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.274 -14.705 11.955 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.339 -15.519 10.804 1.00 0.00 H new ATOM 388 N GLY A 27 -2.971 -9.526 8.581 1.00 0.00 N ATOM 389 CA GLY A 27 -1.563 -9.562 8.080 1.00 0.00 C ATOM 390 C GLY A 27 -1.526 -10.156 6.668 1.00 0.00 C ATOM 391 O GLY A 27 -0.542 -10.744 6.260 1.00 0.00 O ATOM 0 H GLY A 27 -3.319 -8.598 8.821 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.145 -8.555 8.071 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.944 -10.158 8.751 1.00 0.00 H new ATOM 395 N SER A 28 -2.591 -10.005 5.923 1.00 0.00 N ATOM 396 CA SER A 28 -2.629 -10.556 4.538 1.00 0.00 C ATOM 397 C SER A 28 -3.335 -9.560 3.618 1.00 0.00 C ATOM 398 O SER A 28 -3.972 -8.633 4.075 1.00 0.00 O ATOM 399 CB SER A 28 -3.389 -11.883 4.536 1.00 0.00 C ATOM 400 OG SER A 28 -2.487 -12.940 4.832 1.00 0.00 O ATOM 0 H SER A 28 -3.439 -9.521 6.217 1.00 0.00 H new ATOM 0 HA SER A 28 -1.612 -10.723 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.192 -11.857 5.273 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.854 -12.048 3.564 1.00 0.00 H new ATOM 0 HG SER A 28 -1.745 -12.926 4.192 1.00 0.00 H new ATOM 406 N CYS A 29 -3.223 -9.740 2.327 1.00 0.00 N ATOM 407 CA CYS A 29 -3.889 -8.796 1.379 1.00 0.00 C ATOM 408 C CYS A 29 -5.081 -9.475 0.711 1.00 0.00 C ATOM 409 O CYS A 29 -5.007 -10.621 0.311 1.00 0.00 O ATOM 410 CB CYS A 29 -2.901 -8.380 0.288 1.00 0.00 C ATOM 411 SG CYS A 29 -1.540 -7.448 1.018 1.00 0.00 S ATOM 0 H CYS A 29 -2.700 -10.498 1.889 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.225 -7.924 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.516 -9.263 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.408 -7.773 -0.462 1.00 0.00 H new ATOM 416 N VAL A 30 -6.174 -8.766 0.561 1.00 0.00 N ATOM 417 CA VAL A 30 -7.360 -9.356 -0.109 1.00 0.00 C ATOM 418 C VAL A 30 -8.153 -8.240 -0.796 1.00 0.00 C ATOM 419 O VAL A 30 -7.719 -7.096 -0.861 1.00 0.00 O ATOM 420 CB VAL A 30 -8.239 -10.089 0.917 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.401 -11.145 1.639 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.794 -9.098 1.943 1.00 0.00 C ATOM 0 H VAL A 30 -6.290 -7.803 0.877 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.036 -10.080 -0.857 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.070 -10.565 0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.022 -11.667 2.367 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.014 -11.861 0.914 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.569 -10.662 2.151 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.415 -9.630 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.968 -8.613 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.395 -8.345 1.433 1.00 0.00 H new