USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 219 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 16 MET CE :methyl 156:sc= -1.13 (180deg=-0.892) USER MOD Set 1.2: A 31 ASN : amide:sc= -4.82! K(o=-5.7!,f=-2.7) USER MOD Set 1.3: A 34 THR OG1 : rot 122:sc= 0.215 USER MOD Single : A 15 SER OG : rot 28:sc= 0.00583 USER MOD Single : A 18 THR OG1 : rot 38:sc= 0.186 USER MOD Single : A 20 HIS : no HE2:sc= -0.709 K(o=-0.71,f=-1.8) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 155:sc= 1.58 USER MOD Single : A 27 THR OG1 : rot 169:sc= -1.9 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0931 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.14) USER MOD Single : A 37 SER OG : rot 36:sc= 0.645 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.353 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 15 -8.976 -3.055 -3.883 1.00 0.00 N ATOM 2 CA SER A 15 -10.205 -2.353 -4.232 1.00 0.00 C ATOM 3 C SER A 15 -10.447 -1.195 -3.273 1.00 0.00 C ATOM 4 O SER A 15 -10.467 -0.033 -3.677 1.00 0.00 O ATOM 5 CB SER A 15 -11.390 -3.315 -4.190 1.00 0.00 C ATOM 6 OG SER A 15 -11.298 -4.289 -5.216 1.00 0.00 O ATOM 0 HA SER A 15 -10.101 -1.957 -5.242 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.426 -3.809 -3.219 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.319 -2.756 -4.298 1.00 0.00 H new ATOM 0 HG SER A 15 -10.356 -4.442 -5.438 1.00 0.00 H new ATOM 12 N MET A 16 -10.631 -1.525 -1.998 1.00 0.00 N ATOM 13 CA MET A 16 -10.865 -0.518 -0.973 1.00 0.00 C ATOM 14 C MET A 16 -9.587 0.263 -0.690 1.00 0.00 C ATOM 15 O MET A 16 -9.616 1.298 -0.028 1.00 0.00 O ATOM 16 CB MET A 16 -11.365 -1.175 0.316 1.00 0.00 C ATOM 17 CG MET A 16 -12.673 -1.929 0.152 1.00 0.00 C ATOM 18 SD MET A 16 -13.167 -2.796 1.656 1.00 0.00 S ATOM 19 CE MET A 16 -13.286 -1.434 2.815 1.00 0.00 C ATOM 0 H MET A 16 -10.622 -2.484 -1.651 1.00 0.00 H new ATOM 0 HA MET A 16 -11.626 0.171 -1.339 1.00 0.00 H new ATOM 0 HB2 MET A 16 -10.603 -1.863 0.681 1.00 0.00 H new ATOM 0 HB3 MET A 16 -11.492 -0.407 1.079 1.00 0.00 H new ATOM 0 HG2 MET A 16 -13.458 -1.229 -0.134 1.00 0.00 H new ATOM 0 HG3 MET A 16 -12.574 -2.648 -0.662 1.00 0.00 H new ATOM 0 HE1 MET A 16 -13.962 -1.705 3.626 1.00 0.00 H new ATOM 0 HE2 MET A 16 -12.299 -1.216 3.222 1.00 0.00 H new ATOM 0 HE3 MET A 16 -13.670 -0.552 2.302 1.00 0.00 H new ATOM 29 N TRP A 17 -8.467 -0.243 -1.200 1.00 0.00 N ATOM 30 CA TRP A 17 -7.177 0.405 -0.995 1.00 0.00 C ATOM 31 C TRP A 17 -6.641 0.990 -2.290 1.00 0.00 C ATOM 32 O TRP A 17 -6.643 0.332 -3.331 1.00 0.00 O ATOM 33 CB TRP A 17 -6.157 -0.585 -0.434 1.00 0.00 C ATOM 34 CG TRP A 17 -6.619 -1.286 0.798 1.00 0.00 C ATOM 35 CD1 TRP A 17 -7.630 -2.195 0.902 1.00 0.00 C ATOM 36 CD2 TRP A 17 -6.074 -1.134 2.102 1.00 0.00 C ATOM 37 NE1 TRP A 17 -7.749 -2.613 2.202 1.00 0.00 N ATOM 38 CE2 TRP A 17 -6.802 -1.974 2.962 1.00 0.00 C ATOM 39 CE3 TRP A 17 -5.038 -0.363 2.624 1.00 0.00 C ATOM 40 CZ2 TRP A 17 -6.525 -2.062 4.322 1.00 0.00 C ATOM 41 CZ3 TRP A 17 -4.760 -0.451 3.970 1.00 0.00 C ATOM 42 CH2 TRP A 17 -5.502 -1.294 4.809 1.00 0.00 C ATOM 0 H TRP A 17 -8.428 -1.097 -1.756 1.00 0.00 H new ATOM 0 HA TRP A 17 -7.332 1.213 -0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -5.925 -1.327 -1.198 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.231 -0.054 -0.214 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -8.245 -2.535 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -8.430 -3.289 2.548 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -4.464 0.291 1.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.095 -2.712 4.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -3.957 0.139 4.386 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.262 -1.338 5.861 1.00 0.00 H new ATOM 53 N THR A 18 -6.183 2.231 -2.218 1.00 0.00 N ATOM 54 CA THR A 18 -5.619 2.902 -3.370 1.00 0.00 C ATOM 55 C THR A 18 -4.113 3.063 -3.194 1.00 0.00 C ATOM 56 O THR A 18 -3.662 3.779 -2.301 1.00 0.00 O ATOM 57 CB THR A 18 -6.258 4.284 -3.582 1.00 0.00 C ATOM 58 OG1 THR A 18 -6.233 5.031 -2.359 1.00 0.00 O ATOM 59 CG2 THR A 18 -7.692 4.150 -4.072 1.00 0.00 C ATOM 0 H THR A 18 -6.193 2.793 -1.367 1.00 0.00 H new ATOM 0 HA THR A 18 -5.826 2.288 -4.247 1.00 0.00 H new ATOM 0 HB THR A 18 -5.680 4.812 -4.341 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.391 4.859 -1.888 1.00 0.00 H new ATOM 0 HG21 THR A 18 -8.122 5.141 -4.214 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.704 3.610 -5.019 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.279 3.603 -3.334 1.00 0.00 H new ATOM 67 N GLU A 19 -3.337 2.410 -4.051 1.00 0.00 N ATOM 68 CA GLU A 19 -1.889 2.478 -3.952 1.00 0.00 C ATOM 69 C GLU A 19 -1.284 3.451 -4.960 1.00 0.00 C ATOM 70 O GLU A 19 -1.610 3.433 -6.146 1.00 0.00 O ATOM 71 CB GLU A 19 -1.284 1.085 -4.144 1.00 0.00 C ATOM 72 CG GLU A 19 -1.275 0.596 -5.586 1.00 0.00 C ATOM 73 CD GLU A 19 -2.668 0.474 -6.174 1.00 0.00 C ATOM 74 OE1 GLU A 19 -3.370 -0.501 -5.836 1.00 0.00 O ATOM 75 OE2 GLU A 19 -3.054 1.351 -6.974 1.00 0.00 O ATOM 0 H GLU A 19 -3.685 1.832 -4.816 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.650 2.850 -2.956 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.260 1.092 -3.769 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.841 0.373 -3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.688 1.284 -6.194 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.780 -0.374 -5.633 1.00 0.00 H new ATOM 82 N HIS A 20 -0.402 4.315 -4.456 1.00 0.00 N ATOM 83 CA HIS A 20 0.279 5.308 -5.282 1.00 0.00 C ATOM 84 C HIS A 20 1.679 5.585 -4.743 1.00 0.00 C ATOM 85 O HIS A 20 1.886 5.601 -3.529 1.00 0.00 O ATOM 86 CB HIS A 20 -0.506 6.620 -5.311 1.00 0.00 C ATOM 87 CG HIS A 20 -1.947 6.466 -5.690 1.00 0.00 C ATOM 88 ND1 HIS A 20 -2.390 6.484 -6.996 1.00 0.00 N ATOM 89 CD2 HIS A 20 -3.052 6.293 -4.922 1.00 0.00 C ATOM 90 CE1 HIS A 20 -3.702 6.330 -7.016 1.00 0.00 C ATOM 91 NE2 HIS A 20 -4.128 6.212 -5.771 1.00 0.00 N ATOM 0 H HIS A 20 -0.142 4.345 -3.470 1.00 0.00 H new ATOM 0 HA HIS A 20 0.349 4.905 -6.292 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.449 7.086 -4.327 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.028 7.301 -6.015 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.797 6.598 -7.818 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.080 6.231 -3.844 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.321 6.305 -7.900 1.00 0.00 H new ATOM 100 N LYS A 21 2.638 5.792 -5.646 1.00 0.00 N ATOM 101 CA LYS A 21 4.011 6.086 -5.249 1.00 0.00 C ATOM 102 C LYS A 21 4.055 7.147 -4.160 1.00 0.00 C ATOM 103 O LYS A 21 3.160 7.987 -4.057 1.00 0.00 O ATOM 104 CB LYS A 21 4.830 6.547 -6.453 1.00 0.00 C ATOM 105 CG LYS A 21 4.759 5.572 -7.613 1.00 0.00 C ATOM 106 CD LYS A 21 3.959 6.102 -8.807 1.00 0.00 C ATOM 107 CE LYS A 21 2.784 6.991 -8.414 1.00 0.00 C ATOM 108 NZ LYS A 21 2.051 7.500 -9.606 1.00 0.00 N ATOM 0 H LYS A 21 2.488 5.761 -6.654 1.00 0.00 H new ATOM 0 HA LYS A 21 4.444 5.167 -4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.471 7.523 -6.780 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.870 6.675 -6.153 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.771 5.334 -7.940 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.309 4.641 -7.268 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.627 6.665 -9.459 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.586 5.257 -9.386 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.099 6.428 -7.779 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.147 7.833 -7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.260 8.100 -9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.698 8.058 -10.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.683 6.698 -10.156 1.00 0.00 H new ATOM 122 N SER A 22 5.106 7.105 -3.352 1.00 0.00 N ATOM 123 CA SER A 22 5.261 8.054 -2.261 1.00 0.00 C ATOM 124 C SER A 22 6.728 8.181 -1.819 1.00 0.00 C ATOM 125 O SER A 22 7.568 7.349 -2.192 1.00 0.00 O ATOM 126 CB SER A 22 4.372 7.632 -1.093 1.00 0.00 C ATOM 127 OG SER A 22 3.279 8.520 -0.944 1.00 0.00 O ATOM 0 H SER A 22 5.862 6.425 -3.432 1.00 0.00 H new ATOM 0 HA SER A 22 4.952 9.038 -2.612 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.003 6.620 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.957 7.612 -0.174 1.00 0.00 H new ATOM 0 HG SER A 22 2.539 8.057 -0.498 1.00 0.00 H new ATOM 133 N PRO A 23 7.024 9.215 -0.981 1.00 0.00 N ATOM 134 CA PRO A 23 8.350 9.557 -0.466 1.00 0.00 C ATOM 135 C PRO A 23 9.418 8.471 -0.563 1.00 0.00 C ATOM 136 O PRO A 23 10.446 8.669 -1.214 1.00 0.00 O ATOM 137 CB PRO A 23 8.033 9.873 0.996 1.00 0.00 C ATOM 138 CG PRO A 23 6.612 10.368 0.999 1.00 0.00 C ATOM 139 CD PRO A 23 6.056 10.151 -0.392 1.00 0.00 C ATOM 0 HA PRO A 23 8.799 10.358 -1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.142 8.987 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.713 10.628 1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.019 9.829 1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.574 11.424 1.268 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.050 9.731 -0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.998 11.082 -0.955 1.00 0.00 H new ATOM 147 N ASP A 24 9.194 7.338 0.089 1.00 0.00 N ATOM 148 CA ASP A 24 10.176 6.254 0.086 1.00 0.00 C ATOM 149 C ASP A 24 10.275 5.569 -1.281 1.00 0.00 C ATOM 150 O ASP A 24 10.659 4.404 -1.371 1.00 0.00 O ATOM 151 CB ASP A 24 9.832 5.233 1.172 1.00 0.00 C ATOM 152 CG ASP A 24 11.023 4.384 1.570 1.00 0.00 C ATOM 153 OD1 ASP A 24 11.759 4.791 2.493 1.00 0.00 O ATOM 154 OD2 ASP A 24 11.221 3.312 0.961 1.00 0.00 O ATOM 0 H ASP A 24 8.348 7.143 0.624 1.00 0.00 H new ATOM 0 HA ASP A 24 11.152 6.692 0.297 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.453 5.756 2.050 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.031 4.585 0.816 1.00 0.00 H new ATOM 159 N GLY A 25 9.937 6.303 -2.342 1.00 0.00 N ATOM 160 CA GLY A 25 10.002 5.752 -3.683 1.00 0.00 C ATOM 161 C GLY A 25 9.255 4.448 -3.803 1.00 0.00 C ATOM 162 O GLY A 25 9.660 3.549 -4.539 1.00 0.00 O ATOM 0 H GLY A 25 9.619 7.271 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.588 6.472 -4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.045 5.597 -3.960 1.00 0.00 H new ATOM 166 N ARG A 26 8.155 4.351 -3.072 1.00 0.00 N ATOM 167 CA ARG A 26 7.326 3.152 -3.095 1.00 0.00 C ATOM 168 C ARG A 26 5.863 3.546 -3.064 1.00 0.00 C ATOM 169 O ARG A 26 5.537 4.696 -2.791 1.00 0.00 O ATOM 170 CB ARG A 26 7.668 2.198 -1.942 1.00 0.00 C ATOM 171 CG ARG A 26 7.979 2.883 -0.628 1.00 0.00 C ATOM 172 CD ARG A 26 8.609 1.918 0.364 1.00 0.00 C ATOM 173 NE ARG A 26 7.700 0.836 0.731 1.00 0.00 N ATOM 174 CZ ARG A 26 7.906 0.015 1.756 1.00 0.00 C ATOM 175 NH1 ARG A 26 8.988 0.149 2.512 1.00 0.00 N ATOM 176 NH2 ARG A 26 7.030 -0.942 2.028 1.00 0.00 N ATOM 0 H ARG A 26 7.814 5.088 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 26 7.530 2.611 -4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.831 1.516 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.526 1.591 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.655 3.720 -0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.063 3.296 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.517 1.497 -0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.905 2.462 1.261 1.00 0.00 H new ATOM 0 HE ARG A 26 6.859 0.702 0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.665 0.884 2.308 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.143 -0.483 3.298 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.196 -1.049 1.450 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.190 -1.571 2.815 1.00 0.00 H new ATOM 190 N THR A 27 4.980 2.598 -3.329 1.00 0.00 N ATOM 191 CA THR A 27 3.560 2.904 -3.359 1.00 0.00 C ATOM 192 C THR A 27 2.861 2.466 -2.077 1.00 0.00 C ATOM 193 O THR A 27 3.005 1.328 -1.629 1.00 0.00 O ATOM 194 CB THR A 27 2.868 2.233 -4.561 1.00 0.00 C ATOM 195 OG1 THR A 27 1.472 2.548 -4.562 1.00 0.00 O ATOM 196 CG2 THR A 27 3.044 0.721 -4.520 1.00 0.00 C ATOM 0 H THR A 27 5.216 1.625 -3.524 1.00 0.00 H new ATOM 0 HA THR A 27 3.479 3.987 -3.454 1.00 0.00 H new ATOM 0 HB THR A 27 3.332 2.614 -5.471 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.075 2.271 -5.414 1.00 0.00 H new ATOM 0 HG21 THR A 27 2.546 0.273 -5.380 1.00 0.00 H new ATOM 0 HG22 THR A 27 4.106 0.477 -4.549 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.606 0.329 -3.602 1.00 0.00 H new ATOM 204 N TYR A 28 2.108 3.392 -1.488 1.00 0.00 N ATOM 205 CA TYR A 28 1.375 3.121 -0.260 1.00 0.00 C ATOM 206 C TYR A 28 -0.092 2.922 -0.576 1.00 0.00 C ATOM 207 O TYR A 28 -0.612 3.522 -1.514 1.00 0.00 O ATOM 208 CB TYR A 28 1.535 4.274 0.738 1.00 0.00 C ATOM 209 CG TYR A 28 0.720 5.504 0.391 1.00 0.00 C ATOM 210 CD1 TYR A 28 1.194 6.448 -0.513 1.00 0.00 C ATOM 211 CD2 TYR A 28 -0.525 5.719 0.969 1.00 0.00 C ATOM 212 CE1 TYR A 28 0.449 7.567 -0.831 1.00 0.00 C ATOM 213 CE2 TYR A 28 -1.275 6.838 0.656 1.00 0.00 C ATOM 214 CZ TYR A 28 -0.782 7.758 -0.244 1.00 0.00 C ATOM 215 OH TYR A 28 -1.526 8.872 -0.559 1.00 0.00 O ATOM 0 H TYR A 28 1.991 4.340 -1.846 1.00 0.00 H new ATOM 0 HA TYR A 28 1.781 2.215 0.191 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.245 3.926 1.730 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.588 4.551 0.792 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.160 6.304 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.914 5.000 1.675 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.831 8.289 -1.537 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.241 6.990 1.114 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.369 8.855 -0.059 1.00 0.00 H new ATOM 225 N TYR A 29 -0.764 2.106 0.224 1.00 0.00 N ATOM 226 CA TYR A 29 -2.173 1.829 0.002 1.00 0.00 C ATOM 227 C TYR A 29 -3.024 2.589 1.002 1.00 0.00 C ATOM 228 O TYR A 29 -2.913 2.392 2.213 1.00 0.00 O ATOM 229 CB TYR A 29 -2.451 0.329 0.105 1.00 0.00 C ATOM 230 CG TYR A 29 -1.250 -0.534 -0.214 1.00 0.00 C ATOM 231 CD1 TYR A 29 -0.322 -0.861 0.768 1.00 0.00 C ATOM 232 CD2 TYR A 29 -1.040 -1.014 -1.499 1.00 0.00 C ATOM 233 CE1 TYR A 29 0.780 -1.642 0.476 1.00 0.00 C ATOM 234 CE2 TYR A 29 0.058 -1.796 -1.798 1.00 0.00 C ATOM 235 CZ TYR A 29 0.966 -2.106 -0.809 1.00 0.00 C ATOM 236 OH TYR A 29 2.061 -2.883 -1.104 1.00 0.00 O ATOM 0 H TYR A 29 -0.358 1.627 1.028 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.433 2.160 -1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.794 0.100 1.114 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.264 0.071 -0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.465 -0.499 1.775 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.747 -0.772 -2.278 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.492 -1.888 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.205 -2.163 -2.803 1.00 0.00 H new ATOM 0 HH TYR A 29 2.042 -3.128 -2.053 1.00 0.00 H new ATOM 246 N TYR A 30 -3.867 3.462 0.479 1.00 0.00 N ATOM 247 CA TYR A 30 -4.747 4.267 1.303 1.00 0.00 C ATOM 248 C TYR A 30 -6.165 3.723 1.241 1.00 0.00 C ATOM 249 O TYR A 30 -6.858 3.868 0.233 1.00 0.00 O ATOM 250 CB TYR A 30 -4.703 5.727 0.838 1.00 0.00 C ATOM 251 CG TYR A 30 -5.909 6.546 1.247 1.00 0.00 C ATOM 252 CD1 TYR A 30 -6.183 6.799 2.586 1.00 0.00 C ATOM 253 CD2 TYR A 30 -6.772 7.069 0.292 1.00 0.00 C ATOM 254 CE1 TYR A 30 -7.282 7.548 2.961 1.00 0.00 C ATOM 255 CE2 TYR A 30 -7.873 7.820 0.659 1.00 0.00 C ATOM 256 CZ TYR A 30 -8.123 8.056 1.995 1.00 0.00 C ATOM 257 OH TYR A 30 -9.219 8.802 2.365 1.00 0.00 O ATOM 0 H TYR A 30 -3.960 3.631 -0.523 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.410 4.222 2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -3.805 6.197 1.240 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -4.615 5.748 -0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -5.526 6.403 3.346 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -6.579 6.886 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -7.481 7.734 4.006 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -8.534 8.220 -0.096 1.00 0.00 H new ATOM 0 HH TYR A 30 -9.707 9.086 1.564 1.00 0.00 H new ATOM 267 N ASN A 31 -6.589 3.092 2.328 1.00 0.00 N ATOM 268 CA ASN A 31 -7.919 2.527 2.404 1.00 0.00 C ATOM 269 C ASN A 31 -8.920 3.662 2.415 1.00 0.00 C ATOM 270 O ASN A 31 -9.014 4.385 3.399 1.00 0.00 O ATOM 271 CB ASN A 31 -8.065 1.675 3.670 1.00 0.00 C ATOM 272 CG ASN A 31 -9.171 0.639 3.563 1.00 0.00 C ATOM 273 OD1 ASN A 31 -9.136 -0.391 4.236 1.00 0.00 O ATOM 274 ND2 ASN A 31 -10.155 0.902 2.713 1.00 0.00 N ATOM 0 H ASN A 31 -6.026 2.961 3.168 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.098 1.882 1.543 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.120 1.170 3.873 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.267 2.328 4.519 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.921 0.238 2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.146 1.768 2.174 1.00 0.00 H new ATOM 281 N THR A 32 -9.626 3.834 1.300 1.00 0.00 N ATOM 282 CA THR A 32 -10.615 4.899 1.165 1.00 0.00 C ATOM 283 C THR A 32 -11.712 4.804 2.220 1.00 0.00 C ATOM 284 O THR A 32 -12.019 5.787 2.895 1.00 0.00 O ATOM 285 CB THR A 32 -11.265 4.879 -0.230 1.00 0.00 C ATOM 286 OG1 THR A 32 -11.898 3.613 -0.458 1.00 0.00 O ATOM 287 CG2 THR A 32 -10.227 5.133 -1.313 1.00 0.00 C ATOM 0 H THR A 32 -9.530 3.245 0.473 1.00 0.00 H new ATOM 0 HA THR A 32 -10.075 5.835 1.307 1.00 0.00 H new ATOM 0 HB THR A 32 -12.012 5.671 -0.270 1.00 0.00 H new ATOM 0 HG1 THR A 32 -12.310 3.609 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.709 5.114 -2.290 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.766 6.108 -1.154 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.461 4.359 -1.271 1.00 0.00 H new ATOM 295 N GLU A 33 -12.304 3.624 2.356 1.00 0.00 N ATOM 296 CA GLU A 33 -13.376 3.412 3.317 1.00 0.00 C ATOM 297 C GLU A 33 -12.868 3.505 4.751 1.00 0.00 C ATOM 298 O GLU A 33 -13.285 4.373 5.518 1.00 0.00 O ATOM 299 CB GLU A 33 -14.018 2.049 3.068 1.00 0.00 C ATOM 300 CG GLU A 33 -14.972 1.603 4.166 1.00 0.00 C ATOM 301 CD GLU A 33 -16.175 2.516 4.300 1.00 0.00 C ATOM 302 OE1 GLU A 33 -16.087 3.507 5.055 1.00 0.00 O ATOM 303 OE2 GLU A 33 -17.205 2.240 3.650 1.00 0.00 O ATOM 0 H GLU A 33 -12.058 2.798 1.811 1.00 0.00 H new ATOM 0 HA GLU A 33 -14.120 4.197 3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -14.559 2.081 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -13.231 1.303 2.960 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -15.312 0.589 3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -14.438 1.571 5.115 1.00 0.00 H new ATOM 310 N THR A 34 -11.966 2.603 5.099 1.00 0.00 N ATOM 311 CA THR A 34 -11.395 2.559 6.442 1.00 0.00 C ATOM 312 C THR A 34 -10.610 3.829 6.765 1.00 0.00 C ATOM 313 O THR A 34 -10.663 4.327 7.890 1.00 0.00 O ATOM 314 CB THR A 34 -10.469 1.339 6.612 1.00 0.00 C ATOM 315 OG1 THR A 34 -11.197 0.131 6.359 1.00 0.00 O ATOM 316 CG2 THR A 34 -9.875 1.294 8.013 1.00 0.00 C ATOM 0 H THR A 34 -11.609 1.885 4.468 1.00 0.00 H new ATOM 0 HA THR A 34 -12.233 2.478 7.134 1.00 0.00 H new ATOM 0 HB THR A 34 -9.654 1.431 5.894 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.765 -0.365 5.633 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.226 0.423 8.105 1.00 0.00 H new ATOM 0 HG22 THR A 34 -9.295 2.199 8.192 1.00 0.00 H new ATOM 0 HG23 THR A 34 -10.678 1.227 8.747 1.00 0.00 H new ATOM 324 N LYS A 35 -9.871 4.325 5.768 1.00 0.00 N ATOM 325 CA LYS A 35 -9.051 5.529 5.898 1.00 0.00 C ATOM 326 C LYS A 35 -7.732 5.147 6.511 1.00 0.00 C ATOM 327 O LYS A 35 -7.276 5.741 7.489 1.00 0.00 O ATOM 328 CB LYS A 35 -9.743 6.627 6.716 1.00 0.00 C ATOM 329 CG LYS A 35 -11.108 7.024 6.177 1.00 0.00 C ATOM 330 CD LYS A 35 -11.738 8.120 7.022 1.00 0.00 C ATOM 331 CE LYS A 35 -12.124 7.611 8.402 1.00 0.00 C ATOM 332 NZ LYS A 35 -12.676 8.695 9.261 1.00 0.00 N ATOM 0 H LYS A 35 -9.826 3.898 4.843 1.00 0.00 H new ATOM 0 HA LYS A 35 -8.894 5.950 4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.854 6.285 7.745 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.102 7.508 6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.009 7.367 5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.763 6.153 6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.039 8.950 7.122 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.622 8.507 6.516 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.863 6.816 8.302 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.250 7.175 8.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.926 8.306 10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.962 9.442 9.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.525 9.095 8.813 1.00 0.00 H new ATOM 346 N GLN A 36 -7.127 4.138 5.910 1.00 0.00 N ATOM 347 CA GLN A 36 -5.846 3.641 6.383 1.00 0.00 C ATOM 348 C GLN A 36 -4.806 3.678 5.277 1.00 0.00 C ATOM 349 O GLN A 36 -4.770 2.812 4.404 1.00 0.00 O ATOM 350 CB GLN A 36 -5.994 2.214 6.913 1.00 0.00 C ATOM 351 CG GLN A 36 -4.740 1.682 7.588 1.00 0.00 C ATOM 352 CD GLN A 36 -4.317 2.527 8.773 1.00 0.00 C ATOM 353 OE1 GLN A 36 -4.730 2.281 9.906 1.00 0.00 O ATOM 354 NE2 GLN A 36 -3.490 3.534 8.516 1.00 0.00 N ATOM 0 H GLN A 36 -7.500 3.648 5.097 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.510 4.289 7.192 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -6.820 2.183 7.624 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.260 1.554 6.087 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.916 0.659 7.920 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -3.927 1.647 6.862 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.172 3.702 7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.173 4.139 9.273 1.00 0.00 H new ATOM 363 N SER A 37 -3.942 4.677 5.345 1.00 0.00 N ATOM 364 CA SER A 37 -2.879 4.843 4.362 1.00 0.00 C ATOM 365 C SER A 37 -1.538 4.407 4.950 1.00 0.00 C ATOM 366 O SER A 37 -0.987 5.076 5.825 1.00 0.00 O ATOM 367 CB SER A 37 -2.798 6.302 3.906 1.00 0.00 C ATOM 368 OG SER A 37 -2.587 7.171 5.006 1.00 0.00 O ATOM 0 H SER A 37 -3.955 5.390 6.074 1.00 0.00 H new ATOM 0 HA SER A 37 -3.107 4.216 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.987 6.417 3.187 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.719 6.577 3.393 1.00 0.00 H new ATOM 0 HG SER A 37 -2.003 6.734 5.661 1.00 0.00 H new ATOM 374 N THR A 38 -1.018 3.282 4.464 1.00 0.00 N ATOM 375 CA THR A 38 0.243 2.743 4.963 1.00 0.00 C ATOM 376 C THR A 38 0.790 1.672 4.024 1.00 0.00 C ATOM 377 O THR A 38 0.113 1.261 3.078 1.00 0.00 O ATOM 378 CB THR A 38 0.077 2.143 6.371 1.00 0.00 C ATOM 379 OG1 THR A 38 1.332 1.637 6.843 1.00 0.00 O ATOM 380 CG2 THR A 38 -0.956 1.027 6.366 1.00 0.00 C ATOM 0 H THR A 38 -1.451 2.727 3.726 1.00 0.00 H new ATOM 0 HA THR A 38 0.948 3.573 5.012 1.00 0.00 H new ATOM 0 HB THR A 38 -0.268 2.933 7.038 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.216 1.259 7.740 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.056 0.619 7.372 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.917 1.422 6.038 1.00 0.00 H new ATOM 0 HG23 THR A 38 -0.637 0.239 5.685 1.00 0.00 H new ATOM 388 N TRP A 39 2.025 1.238 4.273 1.00 0.00 N ATOM 389 CA TRP A 39 2.633 0.202 3.448 1.00 0.00 C ATOM 390 C TRP A 39 2.508 -1.141 4.161 1.00 0.00 C ATOM 391 O TRP A 39 3.262 -1.430 5.091 1.00 0.00 O ATOM 392 CB TRP A 39 4.128 0.468 3.211 1.00 0.00 C ATOM 393 CG TRP A 39 4.556 1.891 3.276 1.00 0.00 C ATOM 394 CD1 TRP A 39 4.916 2.569 4.392 1.00 0.00 C ATOM 395 CD2 TRP A 39 4.729 2.788 2.183 1.00 0.00 C ATOM 396 NE1 TRP A 39 5.290 3.852 4.068 1.00 0.00 N ATOM 397 CE2 TRP A 39 5.184 4.008 2.714 1.00 0.00 C ATOM 398 CE3 TRP A 39 4.539 2.681 0.808 1.00 0.00 C ATOM 399 CZ2 TRP A 39 5.456 5.108 1.914 1.00 0.00 C ATOM 400 CZ3 TRP A 39 4.808 3.777 0.017 1.00 0.00 C ATOM 401 CH2 TRP A 39 5.264 4.974 0.571 1.00 0.00 C ATOM 0 H TRP A 39 2.615 1.584 5.030 1.00 0.00 H new ATOM 0 HA TRP A 39 2.116 0.198 2.488 1.00 0.00 H new ATOM 0 HB2 TRP A 39 4.698 -0.096 3.949 1.00 0.00 H new ATOM 0 HB3 TRP A 39 4.396 0.073 2.231 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.910 2.161 5.392 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.595 4.568 4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 39 4.188 1.758 0.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 5.807 6.037 2.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 4.663 3.708 -1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 39 5.469 5.812 -0.078 1.00 0.00 H new ATOM 412 N GLU A 40 1.553 -1.959 3.723 1.00 0.00 N ATOM 413 CA GLU A 40 1.337 -3.263 4.328 1.00 0.00 C ATOM 414 C GLU A 40 0.429 -4.109 3.448 1.00 0.00 C ATOM 415 O GLU A 40 -0.276 -3.584 2.589 1.00 0.00 O ATOM 416 CB GLU A 40 0.722 -3.100 5.724 1.00 0.00 C ATOM 417 CG GLU A 40 -0.799 -3.117 5.739 1.00 0.00 C ATOM 418 CD GLU A 40 -1.371 -2.924 7.130 1.00 0.00 C ATOM 419 OE1 GLU A 40 -1.565 -1.758 7.535 1.00 0.00 O ATOM 420 OE2 GLU A 40 -1.622 -3.937 7.814 1.00 0.00 O ATOM 0 H GLU A 40 0.920 -1.739 2.954 1.00 0.00 H new ATOM 0 HA GLU A 40 2.298 -3.769 4.424 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.090 -3.900 6.367 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.068 -2.160 6.154 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.174 -2.331 5.084 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -1.152 -4.065 5.333 1.00 0.00 H new ATOM 427 N LYS A 41 0.449 -5.417 3.672 1.00 0.00 N ATOM 428 CA LYS A 41 -0.378 -6.334 2.921 1.00 0.00 C ATOM 429 C LYS A 41 -1.856 -6.026 3.157 1.00 0.00 C ATOM 430 O LYS A 41 -2.386 -6.317 4.230 1.00 0.00 O ATOM 431 CB LYS A 41 -0.065 -7.763 3.354 1.00 0.00 C ATOM 432 CG LYS A 41 0.621 -7.868 4.707 1.00 0.00 C ATOM 433 CD LYS A 41 0.510 -9.269 5.288 1.00 0.00 C ATOM 434 CE LYS A 41 1.194 -10.301 4.403 1.00 0.00 C ATOM 435 NZ LYS A 41 1.141 -11.665 4.998 1.00 0.00 N ATOM 0 H LYS A 41 1.037 -5.863 4.376 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.167 -6.222 1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.994 -8.333 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.570 -8.228 2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.672 -7.599 4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.175 -7.152 5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.958 -9.287 6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.541 -9.531 5.407 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.716 -10.313 3.424 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.234 -10.013 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.618 -12.339 4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.619 -11.660 5.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.149 -11.951 5.124 1.00 0.00 H new ATOM 449 N PRO A 42 -2.547 -5.434 2.163 1.00 0.00 N ATOM 450 CA PRO A 42 -3.950 -5.082 2.287 1.00 0.00 C ATOM 451 C PRO A 42 -4.875 -6.197 1.807 1.00 0.00 C ATOM 452 O PRO A 42 -5.332 -6.189 0.664 1.00 0.00 O ATOM 453 CB PRO A 42 -4.072 -3.851 1.385 1.00 0.00 C ATOM 454 CG PRO A 42 -2.914 -3.910 0.430 1.00 0.00 C ATOM 455 CD PRO A 42 -2.034 -5.068 0.840 1.00 0.00 C ATOM 0 HA PRO A 42 -4.244 -4.905 3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -5.020 -3.856 0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -4.044 -2.934 1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -3.269 -4.043 -0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.352 -2.976 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -2.108 -5.898 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.984 -4.779 0.882 1.00 0.00 H new TER 463 PRO A 42