USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.627) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.1 (180deg=-0.649) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 98:sc= 0.771 USER MOD Single : A 28 ASN : amide:sc= -7.8! C(o=-7.8!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot -48:sc= -0.608 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -0.828 USER MOD Single : A 39 CYS SG : rot 150:sc= -5.27! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 4.901 4.560 2.689 1.00 0.00 N ATOM 100 CA LEU A 15 4.261 4.541 1.377 1.00 0.00 C ATOM 101 C LEU A 15 2.918 5.261 1.434 1.00 0.00 C ATOM 102 O LEU A 15 1.870 4.659 1.193 1.00 0.00 O ATOM 103 CB LEU A 15 4.041 3.097 0.914 1.00 0.00 C ATOM 104 CG LEU A 15 5.309 2.267 1.146 1.00 0.00 C ATOM 105 CD1 LEU A 15 4.972 0.780 1.022 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.366 2.632 0.100 1.00 0.00 C ATOM 0 HA LEU A 15 4.915 5.051 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.205 2.657 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.777 3.083 -0.143 1.00 0.00 H new ATOM 0 HG LEU A 15 5.698 2.476 2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.872 0.188 1.187 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.221 0.514 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.582 0.577 0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.265 2.039 0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.978 2.425 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.609 3.691 0.182 1.00 0.00 H new ATOM 118 N SER A 16 2.954 6.552 1.756 1.00 0.00 N ATOM 119 CA SER A 16 1.731 7.345 1.842 1.00 0.00 C ATOM 120 C SER A 16 0.770 6.963 0.720 1.00 0.00 C ATOM 121 O SER A 16 -0.404 6.683 0.962 1.00 0.00 O ATOM 122 CB SER A 16 2.067 8.834 1.746 1.00 0.00 C ATOM 123 OG SER A 16 0.952 9.534 1.210 1.00 0.00 O ATOM 0 H SER A 16 3.810 7.068 1.960 1.00 0.00 H new ATOM 0 HA SER A 16 1.253 7.144 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.318 9.226 2.732 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.942 8.981 1.113 1.00 0.00 H new ATOM 0 HG SER A 16 1.164 10.489 1.149 1.00 0.00 H new ATOM 129 N LYS A 17 1.282 6.944 -0.505 1.00 0.00 N ATOM 130 CA LYS A 17 0.470 6.582 -1.659 1.00 0.00 C ATOM 131 C LYS A 17 1.372 6.270 -2.847 1.00 0.00 C ATOM 132 O LYS A 17 2.244 7.065 -3.203 1.00 0.00 O ATOM 133 CB LYS A 17 -0.482 7.734 -2.010 1.00 0.00 C ATOM 134 CG LYS A 17 -1.796 7.176 -2.567 1.00 0.00 C ATOM 135 CD LYS A 17 -1.508 6.289 -3.782 1.00 0.00 C ATOM 136 CE LYS A 17 -2.768 6.173 -4.643 1.00 0.00 C ATOM 137 NZ LYS A 17 -3.954 5.970 -3.764 1.00 0.00 N ATOM 0 H LYS A 17 2.251 7.174 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.119 5.697 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.680 8.336 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.016 8.391 -2.744 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.312 6.600 -1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.458 7.994 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.692 6.712 -4.368 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.186 5.300 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.896 7.075 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.671 5.339 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.726 5.545 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.700 5.336 -2.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.264 6.886 -3.383 1.00 0.00 H new ATOM 151 N TRP A 18 1.158 5.109 -3.457 1.00 0.00 N ATOM 152 CA TRP A 18 1.956 4.689 -4.607 1.00 0.00 C ATOM 153 C TRP A 18 1.046 4.447 -5.811 1.00 0.00 C ATOM 154 O TRP A 18 -0.171 4.346 -5.665 1.00 0.00 O ATOM 155 CB TRP A 18 2.714 3.394 -4.267 1.00 0.00 C ATOM 156 CG TRP A 18 4.087 3.701 -3.744 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.403 4.732 -2.924 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.330 2.978 -3.983 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.759 4.688 -2.651 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.373 3.626 -3.282 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.650 1.835 -4.737 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.687 3.157 -3.325 1.00 0.00 C ATOM 163 CZ3 TRP A 18 6.970 1.360 -4.783 1.00 0.00 C ATOM 164 CH2 TRP A 18 7.986 2.020 -4.079 1.00 0.00 C ATOM 0 H TRP A 18 0.440 4.442 -3.176 1.00 0.00 H new ATOM 0 HA TRP A 18 2.671 5.475 -4.850 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.156 2.825 -3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.790 2.768 -5.156 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.710 5.468 -2.545 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.245 5.359 -2.056 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.875 1.319 -5.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.466 3.669 -2.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.204 0.481 -5.365 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.000 1.650 -4.119 1.00 0.00 H new ATOM 175 N LYS A 19 1.642 4.350 -6.995 1.00 0.00 N ATOM 176 CA LYS A 19 0.872 4.114 -8.212 1.00 0.00 C ATOM 177 C LYS A 19 0.954 2.644 -8.615 1.00 0.00 C ATOM 178 O LYS A 19 1.927 1.959 -8.302 1.00 0.00 O ATOM 179 CB LYS A 19 1.400 4.991 -9.350 1.00 0.00 C ATOM 180 CG LYS A 19 1.727 6.386 -8.812 1.00 0.00 C ATOM 181 CD LYS A 19 0.479 6.990 -8.162 1.00 0.00 C ATOM 182 CE LYS A 19 0.689 8.489 -7.947 1.00 0.00 C ATOM 183 NZ LYS A 19 0.723 9.181 -9.267 1.00 0.00 N ATOM 0 H LYS A 19 2.649 4.430 -7.138 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.169 4.371 -8.017 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.291 4.540 -9.787 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.656 5.061 -10.144 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.536 6.326 -8.084 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.074 7.027 -9.622 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.392 6.821 -8.796 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.279 6.500 -7.209 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.114 8.895 -7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.621 8.663 -7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.427 10.171 -9.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.690 9.153 -9.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.076 8.703 -9.926 1.00 0.00 H new ATOM 197 N TYR A 20 -0.073 2.166 -9.308 1.00 0.00 N ATOM 198 CA TYR A 20 -0.104 0.776 -9.747 1.00 0.00 C ATOM 199 C TYR A 20 1.137 0.444 -10.570 1.00 0.00 C ATOM 200 O TYR A 20 1.695 -0.649 -10.462 1.00 0.00 O ATOM 201 CB TYR A 20 -1.359 0.524 -10.588 1.00 0.00 C ATOM 202 CG TYR A 20 -1.342 -0.893 -11.107 1.00 0.00 C ATOM 203 CD1 TYR A 20 -1.737 -1.948 -10.276 1.00 0.00 C ATOM 204 CD2 TYR A 20 -0.929 -1.154 -12.420 1.00 0.00 C ATOM 205 CE1 TYR A 20 -1.722 -3.263 -10.757 1.00 0.00 C ATOM 206 CE2 TYR A 20 -0.913 -2.468 -12.900 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.310 -3.522 -12.070 1.00 0.00 C ATOM 208 OH TYR A 20 -1.293 -4.818 -12.545 1.00 0.00 O ATOM 0 H TYR A 20 -0.889 2.715 -9.576 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.121 0.136 -8.865 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.252 0.691 -9.986 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.399 1.227 -11.420 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.054 -1.748 -9.263 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.623 -0.341 -13.062 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.028 -4.077 -10.116 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.594 -2.669 -13.912 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.983 -4.822 -13.475 1.00 0.00 H new ATOM 218 N ALA A 21 1.560 1.396 -11.397 1.00 0.00 N ATOM 219 CA ALA A 21 2.730 1.201 -12.245 1.00 0.00 C ATOM 220 C ALA A 21 3.973 0.899 -11.411 1.00 0.00 C ATOM 221 O ALA A 21 4.560 -0.178 -11.527 1.00 0.00 O ATOM 222 CB ALA A 21 2.976 2.453 -13.086 1.00 0.00 C ATOM 0 H ALA A 21 1.111 2.307 -11.497 1.00 0.00 H new ATOM 0 HA ALA A 21 2.535 0.349 -12.896 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.851 2.301 -13.717 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.106 2.647 -13.713 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.147 3.305 -12.428 1.00 0.00 H new ATOM 228 N GLU A 22 4.376 1.855 -10.581 1.00 0.00 N ATOM 229 CA GLU A 22 5.561 1.673 -9.749 1.00 0.00 C ATOM 230 C GLU A 22 5.397 0.471 -8.822 1.00 0.00 C ATOM 231 O GLU A 22 6.368 -0.220 -8.515 1.00 0.00 O ATOM 232 CB GLU A 22 5.833 2.936 -8.922 1.00 0.00 C ATOM 233 CG GLU A 22 4.679 3.189 -7.951 1.00 0.00 C ATOM 234 CD GLU A 22 4.983 4.415 -7.097 1.00 0.00 C ATOM 235 OE1 GLU A 22 6.146 4.630 -6.798 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.049 5.122 -6.754 1.00 0.00 O ATOM 0 H GLU A 22 3.907 2.753 -10.466 1.00 0.00 H new ATOM 0 HA GLU A 22 6.410 1.489 -10.408 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.766 2.824 -8.369 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.956 3.793 -9.584 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.752 3.341 -8.505 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.530 2.318 -7.313 1.00 0.00 H new ATOM 243 N LEU A 23 4.169 0.224 -8.379 1.00 0.00 N ATOM 244 CA LEU A 23 3.910 -0.902 -7.488 1.00 0.00 C ATOM 245 C LEU A 23 4.344 -2.207 -8.149 1.00 0.00 C ATOM 246 O LEU A 23 5.150 -2.956 -7.599 1.00 0.00 O ATOM 247 CB LEU A 23 2.412 -0.969 -7.149 1.00 0.00 C ATOM 248 CG LEU A 23 2.148 -0.339 -5.776 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.681 0.087 -5.679 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.451 -1.357 -4.672 1.00 0.00 C ATOM 0 H LEU A 23 3.347 0.779 -8.618 1.00 0.00 H new ATOM 0 HA LEU A 23 4.481 -0.760 -6.570 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.836 -0.447 -7.913 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.078 -2.007 -7.151 1.00 0.00 H new ATOM 0 HG LEU A 23 2.791 0.532 -5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.496 0.534 -4.702 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.461 0.816 -6.459 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.040 -0.785 -5.806 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.262 -0.905 -3.698 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.811 -2.230 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.496 -1.661 -4.734 1.00 0.00 H new ATOM 262 N ARG A 24 3.803 -2.470 -9.335 1.00 0.00 N ATOM 263 CA ARG A 24 4.140 -3.687 -10.063 1.00 0.00 C ATOM 264 C ARG A 24 5.630 -3.729 -10.387 1.00 0.00 C ATOM 265 O ARG A 24 6.305 -4.726 -10.130 1.00 0.00 O ATOM 266 CB ARG A 24 3.332 -3.758 -11.361 1.00 0.00 C ATOM 267 CG ARG A 24 3.722 -5.018 -12.138 1.00 0.00 C ATOM 268 CD ARG A 24 2.745 -5.224 -13.297 1.00 0.00 C ATOM 269 NE ARG A 24 3.143 -6.381 -14.090 1.00 0.00 N ATOM 270 CZ ARG A 24 2.468 -6.731 -15.181 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.431 -6.033 -15.559 1.00 0.00 N ATOM 272 NH2 ARG A 24 2.842 -7.771 -15.877 1.00 0.00 N ATOM 0 H ARG A 24 3.135 -1.862 -9.809 1.00 0.00 H new ATOM 0 HA ARG A 24 3.895 -4.542 -9.433 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.265 -3.772 -11.137 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.519 -2.872 -11.967 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.739 -4.924 -12.518 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.708 -5.885 -11.477 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.736 -5.368 -12.911 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.722 -4.334 -13.925 1.00 0.00 H new ATOM 0 HE ARG A 24 3.953 -6.931 -13.803 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.139 -5.219 -15.017 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.913 -6.301 -16.396 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.653 -8.316 -15.584 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.323 -8.038 -16.714 1.00 0.00 H new ATOM 286 N ASP A 25 6.135 -2.644 -10.958 1.00 0.00 N ATOM 287 CA ASP A 25 7.544 -2.575 -11.320 1.00 0.00 C ATOM 288 C ASP A 25 8.434 -2.839 -10.109 1.00 0.00 C ATOM 289 O ASP A 25 9.302 -3.710 -10.143 1.00 0.00 O ATOM 290 CB ASP A 25 7.867 -1.199 -11.900 1.00 0.00 C ATOM 291 CG ASP A 25 9.235 -1.225 -12.575 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.390 -1.973 -13.526 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.106 -0.497 -12.131 1.00 0.00 O ATOM 0 H ASP A 25 5.596 -1.807 -11.179 1.00 0.00 H new ATOM 0 HA ASP A 25 7.739 -3.343 -12.068 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.102 -0.911 -12.621 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.857 -0.450 -11.108 1.00 0.00 H new ATOM 298 N THR A 26 8.218 -2.080 -9.040 1.00 0.00 N ATOM 299 CA THR A 26 9.016 -2.238 -7.831 1.00 0.00 C ATOM 300 C THR A 26 8.918 -3.658 -7.280 1.00 0.00 C ATOM 301 O THR A 26 9.889 -4.186 -6.738 1.00 0.00 O ATOM 302 CB THR A 26 8.554 -1.246 -6.764 1.00 0.00 C ATOM 303 OG1 THR A 26 8.385 0.036 -7.353 1.00 0.00 O ATOM 304 CG2 THR A 26 9.607 -1.166 -5.658 1.00 0.00 C ATOM 0 H THR A 26 7.503 -1.355 -8.986 1.00 0.00 H new ATOM 0 HA THR A 26 10.056 -2.041 -8.092 1.00 0.00 H new ATOM 0 HB THR A 26 7.606 -1.578 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.439 0.175 -7.569 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.281 -0.459 -4.895 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.738 -2.150 -5.208 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.554 -0.831 -6.081 1.00 0.00 H new ATOM 312 N ILE A 27 7.744 -4.272 -7.407 1.00 0.00 N ATOM 313 CA ILE A 27 7.558 -5.628 -6.896 1.00 0.00 C ATOM 314 C ILE A 27 8.176 -6.655 -7.846 1.00 0.00 C ATOM 315 O ILE A 27 8.486 -7.776 -7.441 1.00 0.00 O ATOM 316 CB ILE A 27 6.056 -5.914 -6.685 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.847 -6.556 -5.306 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.522 -6.858 -7.771 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.390 -7.005 -5.158 1.00 0.00 C ATOM 0 H ILE A 27 6.922 -3.862 -7.850 1.00 0.00 H new ATOM 0 HA ILE A 27 8.067 -5.710 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 27 5.512 -4.971 -6.745 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.514 -7.410 -5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.099 -5.843 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.462 -7.045 -7.601 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.657 -6.399 -8.750 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.067 -7.801 -7.733 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.247 -7.460 -4.178 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.731 -6.142 -5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.153 -7.733 -5.934 1.00 0.00 H new ATOM 331 N ASN A 28 8.347 -6.270 -9.109 1.00 0.00 N ATOM 332 CA ASN A 28 8.923 -7.176 -10.103 1.00 0.00 C ATOM 333 C ASN A 28 10.374 -6.803 -10.407 1.00 0.00 C ATOM 334 O ASN A 28 11.052 -7.493 -11.167 1.00 0.00 O ATOM 335 CB ASN A 28 8.080 -7.143 -11.390 1.00 0.00 C ATOM 336 CG ASN A 28 8.810 -6.390 -12.498 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.016 -6.930 -13.585 1.00 0.00 O ATOM 338 ND2 ASN A 28 9.214 -5.170 -12.285 1.00 0.00 N ATOM 0 H ASN A 28 8.098 -5.348 -9.467 1.00 0.00 H new ATOM 0 HA ASN A 28 8.914 -8.187 -9.696 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.866 -8.161 -11.716 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.121 -6.664 -11.190 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.703 -4.659 -13.020 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.042 -4.726 -11.383 1.00 0.00 H new ATOM 345 N THR A 29 10.846 -5.712 -9.807 1.00 0.00 N ATOM 346 CA THR A 29 12.223 -5.265 -10.021 1.00 0.00 C ATOM 347 C THR A 29 13.012 -5.337 -8.720 1.00 0.00 C ATOM 348 O THR A 29 14.118 -5.874 -8.680 1.00 0.00 O ATOM 349 CB THR A 29 12.243 -3.825 -10.547 1.00 0.00 C ATOM 350 OG1 THR A 29 11.464 -3.001 -9.690 1.00 0.00 O ATOM 351 CG2 THR A 29 11.669 -3.771 -11.972 1.00 0.00 C ATOM 0 H THR A 29 10.302 -5.125 -9.174 1.00 0.00 H new ATOM 0 HA THR A 29 12.683 -5.923 -10.758 1.00 0.00 H new ATOM 0 HB THR A 29 13.273 -3.468 -10.568 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.602 -3.433 -9.515 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.689 -2.743 -12.334 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.270 -4.399 -12.630 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.641 -4.133 -11.964 1.00 0.00 H new ATOM 359 N SER A 30 12.430 -4.796 -7.654 1.00 0.00 N ATOM 360 CA SER A 30 13.082 -4.808 -6.350 1.00 0.00 C ATOM 361 C SER A 30 12.652 -6.039 -5.559 1.00 0.00 C ATOM 362 O SER A 30 11.712 -6.735 -5.942 1.00 0.00 O ATOM 363 CB SER A 30 12.723 -3.535 -5.577 1.00 0.00 C ATOM 364 OG SER A 30 13.787 -2.599 -5.696 1.00 0.00 O ATOM 0 H SER A 30 11.514 -4.347 -7.667 1.00 0.00 H new ATOM 0 HA SER A 30 14.162 -4.844 -6.494 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.800 -3.106 -5.968 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.546 -3.770 -4.528 1.00 0.00 H new ATOM 0 HG SER A 30 13.561 -1.782 -5.204 1.00 0.00 H new ATOM 370 N CYS A 31 13.342 -6.302 -4.456 1.00 0.00 N ATOM 371 CA CYS A 31 13.015 -7.454 -3.624 1.00 0.00 C ATOM 372 C CYS A 31 13.538 -7.264 -2.206 1.00 0.00 C ATOM 373 O CYS A 31 14.732 -7.049 -1.996 1.00 0.00 O ATOM 374 CB CYS A 31 13.622 -8.722 -4.228 1.00 0.00 C ATOM 375 SG CYS A 31 12.863 -10.177 -3.466 1.00 0.00 S ATOM 0 H CYS A 31 14.124 -5.740 -4.119 1.00 0.00 H new ATOM 0 HA CYS A 31 11.930 -7.551 -3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.461 -8.737 -5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.700 -8.734 -4.067 1.00 0.00 H new ATOM 0 HG CYS A 31 13.377 -11.254 -3.981 1.00 0.00 H new ATOM 381 N ASP A 32 12.635 -7.356 -1.237 1.00 0.00 N ATOM 382 CA ASP A 32 13.006 -7.202 0.164 1.00 0.00 C ATOM 383 C ASP A 32 11.803 -7.487 1.057 1.00 0.00 C ATOM 384 O ASP A 32 10.711 -6.967 0.824 1.00 0.00 O ATOM 385 CB ASP A 32 13.523 -5.779 0.424 1.00 0.00 C ATOM 386 CG ASP A 32 14.631 -5.804 1.473 1.00 0.00 C ATOM 387 OD1 ASP A 32 14.323 -6.067 2.624 1.00 0.00 O ATOM 388 OD2 ASP A 32 15.770 -5.562 1.109 1.00 0.00 O ATOM 0 H ASP A 32 11.644 -7.536 -1.395 1.00 0.00 H new ATOM 0 HA ASP A 32 13.799 -7.913 0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.899 -5.346 -0.503 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.705 -5.143 0.764 1.00 0.00 H new ATOM 393 N ILE A 33 12.007 -8.315 2.075 1.00 0.00 N ATOM 394 CA ILE A 33 10.929 -8.660 2.995 1.00 0.00 C ATOM 395 C ILE A 33 10.048 -7.447 3.275 1.00 0.00 C ATOM 396 O ILE A 33 8.827 -7.564 3.379 1.00 0.00 O ATOM 397 CB ILE A 33 11.514 -9.181 4.314 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.740 -8.338 4.700 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.933 -10.646 4.147 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.872 -8.285 6.225 1.00 0.00 C ATOM 0 H ILE A 33 12.902 -8.757 2.284 1.00 0.00 H new ATOM 0 HA ILE A 33 10.320 -9.437 2.532 1.00 0.00 H new ATOM 0 HB ILE A 33 10.760 -9.107 5.098 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.641 -8.768 4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.641 -7.329 4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.348 -11.015 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.063 -11.244 3.875 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.686 -10.722 3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.742 -7.687 6.494 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.976 -7.835 6.652 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.992 -9.296 6.615 1.00 0.00 H new ATOM 412 N GLU A 34 10.675 -6.281 3.398 1.00 0.00 N ATOM 413 CA GLU A 34 9.942 -5.052 3.673 1.00 0.00 C ATOM 414 C GLU A 34 9.214 -4.558 2.424 1.00 0.00 C ATOM 415 O GLU A 34 8.015 -4.286 2.463 1.00 0.00 O ATOM 416 CB GLU A 34 10.907 -3.970 4.174 1.00 0.00 C ATOM 417 CG GLU A 34 12.072 -4.626 4.922 1.00 0.00 C ATOM 418 CD GLU A 34 12.725 -3.618 5.862 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.001 -2.967 6.597 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.941 -3.513 5.832 1.00 0.00 O ATOM 0 H GLU A 34 11.684 -6.162 3.312 1.00 0.00 H new ATOM 0 HA GLU A 34 9.199 -5.262 4.443 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.284 -3.387 3.333 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.383 -3.278 4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.713 -5.484 5.490 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.807 -5.000 4.210 1.00 0.00 H new ATOM 427 N LEU A 35 9.944 -4.436 1.319 1.00 0.00 N ATOM 428 CA LEU A 35 9.345 -3.967 0.073 1.00 0.00 C ATOM 429 C LEU A 35 8.125 -4.817 -0.277 1.00 0.00 C ATOM 430 O LEU A 35 7.040 -4.294 -0.525 1.00 0.00 O ATOM 431 CB LEU A 35 10.372 -4.045 -1.070 1.00 0.00 C ATOM 432 CG LEU A 35 10.175 -2.886 -2.070 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.687 -2.690 -2.384 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.749 -1.582 -1.494 1.00 0.00 C ATOM 0 H LEU A 35 10.939 -4.652 1.260 1.00 0.00 H new ATOM 0 HA LEU A 35 9.033 -2.931 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.381 -4.009 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.273 -4.999 -1.589 1.00 0.00 H new ATOM 0 HG LEU A 35 10.703 -3.139 -2.990 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.569 -1.868 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.284 -3.604 -2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.149 -2.458 -1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.603 -0.773 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.237 -1.339 -0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.814 -1.708 -1.300 1.00 0.00 H new ATOM 446 N LEU A 36 8.318 -6.134 -0.302 1.00 0.00 N ATOM 447 CA LEU A 36 7.234 -7.051 -0.630 1.00 0.00 C ATOM 448 C LEU A 36 6.135 -6.996 0.425 1.00 0.00 C ATOM 449 O LEU A 36 4.962 -6.814 0.100 1.00 0.00 O ATOM 450 CB LEU A 36 7.774 -8.478 -0.741 1.00 0.00 C ATOM 451 CG LEU A 36 9.031 -8.487 -1.615 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.511 -9.928 -1.801 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.712 -7.874 -2.984 1.00 0.00 C ATOM 0 H LEU A 36 9.210 -6.586 -0.100 1.00 0.00 H new ATOM 0 HA LEU A 36 6.808 -6.748 -1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.006 -8.868 0.250 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.015 -9.132 -1.171 1.00 0.00 H new ATOM 0 HG LEU A 36 9.812 -7.901 -1.131 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.406 -9.936 -2.423 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.741 -10.363 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.728 -10.513 -2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.609 -7.882 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.930 -8.457 -3.470 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.371 -6.847 -2.852 1.00 0.00 H new ATOM 465 N ALA A 37 6.515 -7.153 1.690 1.00 0.00 N ATOM 466 CA ALA A 37 5.538 -7.114 2.773 1.00 0.00 C ATOM 467 C ALA A 37 4.704 -5.842 2.683 1.00 0.00 C ATOM 468 O ALA A 37 3.474 -5.885 2.740 1.00 0.00 O ATOM 469 CB ALA A 37 6.247 -7.169 4.127 1.00 0.00 C ATOM 0 H ALA A 37 7.479 -7.306 1.988 1.00 0.00 H new ATOM 0 HA ALA A 37 4.882 -7.979 2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.507 -7.139 4.927 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.822 -8.092 4.199 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.918 -6.315 4.221 1.00 0.00 H new ATOM 475 N ALA A 38 5.383 -4.708 2.538 1.00 0.00 N ATOM 476 CA ALA A 38 4.696 -3.426 2.436 1.00 0.00 C ATOM 477 C ALA A 38 3.826 -3.391 1.184 1.00 0.00 C ATOM 478 O ALA A 38 2.676 -2.954 1.227 1.00 0.00 O ATOM 479 CB ALA A 38 5.716 -2.287 2.394 1.00 0.00 C ATOM 0 H ALA A 38 6.400 -4.651 2.489 1.00 0.00 H new ATOM 0 HA ALA A 38 4.058 -3.301 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.194 -1.333 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.315 -2.301 3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.368 -2.414 1.529 1.00 0.00 H new ATOM 485 N CYS A 39 4.380 -3.859 0.069 1.00 0.00 N ATOM 486 CA CYS A 39 3.641 -3.880 -1.187 1.00 0.00 C ATOM 487 C CYS A 39 2.343 -4.665 -1.021 1.00 0.00 C ATOM 488 O CYS A 39 1.264 -4.180 -1.359 1.00 0.00 O ATOM 489 CB CYS A 39 4.487 -4.522 -2.289 1.00 0.00 C ATOM 490 SG CYS A 39 3.733 -4.187 -3.899 1.00 0.00 S ATOM 0 H CYS A 39 5.330 -4.226 0.010 1.00 0.00 H new ATOM 0 HA CYS A 39 3.407 -2.853 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.502 -4.125 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.560 -5.597 -2.126 1.00 0.00 H new ATOM 0 HG CYS A 39 4.660 -4.131 -4.809 1.00 0.00 H new ATOM 496 N ARG A 40 2.460 -5.879 -0.492 1.00 0.00 N ATOM 497 CA ARG A 40 1.290 -6.722 -0.278 1.00 0.00 C ATOM 498 C ARG A 40 0.260 -5.991 0.575 1.00 0.00 C ATOM 499 O ARG A 40 -0.919 -5.923 0.221 1.00 0.00 O ATOM 500 CB ARG A 40 1.703 -8.021 0.416 1.00 0.00 C ATOM 501 CG ARG A 40 0.563 -9.037 0.321 1.00 0.00 C ATOM 502 CD ARG A 40 1.000 -10.357 0.960 1.00 0.00 C ATOM 503 NE ARG A 40 0.070 -11.422 0.602 1.00 0.00 N ATOM 504 CZ ARG A 40 0.403 -12.701 0.744 1.00 0.00 C ATOM 505 NH1 ARG A 40 1.579 -13.022 1.210 1.00 0.00 N ATOM 506 NH2 ARG A 40 -0.446 -13.636 0.416 1.00 0.00 N ATOM 0 H ARG A 40 3.345 -6.298 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 40 0.847 -6.955 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.603 -8.424 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 40 1.944 -7.826 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.324 -8.653 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.292 -9.198 -0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.005 -10.615 0.627 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.041 -10.249 2.044 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.851 -11.181 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.243 -12.291 1.465 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.834 -14.004 1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.365 -13.385 0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.191 -14.618 0.525 1.00 0.00 H new ATOM 520 N GLU A 41 0.711 -5.442 1.698 1.00 0.00 N ATOM 521 CA GLU A 41 -0.184 -4.712 2.589 1.00 0.00 C ATOM 522 C GLU A 41 -0.908 -3.610 1.823 1.00 0.00 C ATOM 523 O GLU A 41 -2.125 -3.455 1.939 1.00 0.00 O ATOM 524 CB GLU A 41 0.611 -4.099 3.743 1.00 0.00 C ATOM 525 CG GLU A 41 1.066 -5.207 4.695 1.00 0.00 C ATOM 526 CD GLU A 41 -0.131 -5.761 5.460 1.00 0.00 C ATOM 527 OE1 GLU A 41 -0.515 -5.151 6.444 1.00 0.00 O ATOM 528 OE2 GLU A 41 -0.646 -6.790 5.052 1.00 0.00 O ATOM 0 H GLU A 41 1.681 -5.487 2.011 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.920 -5.409 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.476 -3.559 3.357 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.004 -3.375 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.550 -6.005 4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.806 -4.816 5.394 1.00 0.00 H new ATOM 535 N GLU A 42 -0.153 -2.852 1.036 1.00 0.00 N ATOM 536 CA GLU A 42 -0.735 -1.771 0.248 1.00 0.00 C ATOM 537 C GLU A 42 -1.834 -2.312 -0.659 1.00 0.00 C ATOM 538 O GLU A 42 -2.898 -1.706 -0.792 1.00 0.00 O ATOM 539 CB GLU A 42 0.348 -1.099 -0.600 1.00 0.00 C ATOM 540 CG GLU A 42 1.251 -0.254 0.301 1.00 0.00 C ATOM 541 CD GLU A 42 0.518 1.011 0.736 1.00 0.00 C ATOM 542 OE1 GLU A 42 0.607 1.997 0.022 1.00 0.00 O ATOM 543 OE2 GLU A 42 -0.121 0.974 1.774 1.00 0.00 O ATOM 0 H GLU A 42 0.855 -2.964 0.927 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.166 -1.037 0.929 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.938 -1.854 -1.119 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.111 -0.472 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.548 -0.831 1.177 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.165 0.010 -0.231 1.00 0.00 H new