USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 245 hydrogens (14 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 NoAdj-H: A 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 25 THR OG1 : rot 180:sc= 0.395 USER MOD Set 1.2: A 26 ASN : amide:sc= -0.214 K(o=0.18,f=0.88) USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.17 K(o=2.2,f=-6.6!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.989 K(o=2.2,f=-3!) USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -53:sc= 0.637 USER MOD Single : A 3 ASN : amide:sc= 0.0323 K(o=0.032,f=-4.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.037 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -1.4 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0164 K(o=-0.016,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -5:sc= 1.02 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0389 USER MOD Single : A 29 SER OG : rot 180:sc= 0.468 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0138 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -17.038 -8.727 -8.532 1.00 1.00 N HETATM 2 CA CSU A 1 -17.363 -7.323 -8.738 1.00 1.00 C HETATM 3 CB CSU A 1 -18.453 -7.183 -9.802 1.00 1.00 C HETATM 4 SG CSU A 1 -18.918 -5.438 -9.894 1.00 1.00 S HETATM 5 S CSU A 1 -20.321 -5.607 -11.354 1.00 1.00 S HETATM 6 C CSU A 1 -17.784 -6.690 -7.414 1.00 1.00 C HETATM 7 O CSU A 1 -17.096 -5.821 -6.882 1.00 1.00 O HETATM 8 OD1 CSU A 1 -20.774 -4.175 -11.430 1.00 1.00 O HETATM 9 OD2 CSU A 1 -21.438 -6.382 -10.849 1.00 1.00 O HETATM 10 OD3 CSU A 1 -19.675 -5.949 -12.608 1.00 1.00 O HETATM 0 HD2 CSU A 1 -22.120 -6.467 -11.548 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -18.090 -7.533 -10.768 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -19.318 -7.795 -9.546 1.00 1.00 H new HETATM 0 HA CSU A 1 -16.481 -6.795 -9.099 1.00 1.00 H new HETATM 0 H2 CSU A 1 -16.326 -8.991 -7.851 1.00 1.00 H new HETATM 0 H CSU A 1 -17.522 -9.447 -9.069 1.00 1.00 H new ATOM 18 N SER A 2 -18.871 -7.186 -6.818 1.00 1.00 N ATOM 19 CA SER A 2 -19.308 -6.763 -5.491 1.00 1.00 C ATOM 20 C SER A 2 -18.499 -7.499 -4.413 1.00 1.00 C ATOM 21 O SER A 2 -19.057 -7.929 -3.403 1.00 1.00 O ATOM 22 CB SER A 2 -20.819 -7.011 -5.355 1.00 1.00 C ATOM 23 OG SER A 2 -21.285 -6.562 -4.099 1.00 1.00 O ATOM 0 H SER A 2 -19.471 -7.892 -7.244 1.00 1.00 H new ATOM 0 HA SER A 2 -19.128 -5.697 -5.355 1.00 1.00 H new ATOM 0 HB2 SER A 2 -21.351 -6.493 -6.153 1.00 1.00 H new ATOM 0 HB3 SER A 2 -21.030 -8.074 -5.469 1.00 1.00 H new ATOM 0 HG SER A 2 -20.746 -6.966 -3.387 1.00 1.00 H new ATOM 29 N ASN A 3 -17.190 -7.656 -4.623 1.00 1.00 N ATOM 30 CA ASN A 3 -16.308 -8.481 -3.809 1.00 1.00 C ATOM 31 C ASN A 3 -15.346 -7.580 -3.042 1.00 1.00 C ATOM 32 O ASN A 3 -14.125 -7.682 -3.165 1.00 1.00 O ATOM 33 CB ASN A 3 -15.599 -9.523 -4.687 1.00 1.00 C ATOM 34 CG ASN A 3 -14.736 -8.925 -5.797 1.00 1.00 C ATOM 35 OD1 ASN A 3 -14.902 -7.775 -6.187 1.00 1.00 O ATOM 36 ND2 ASN A 3 -13.830 -9.719 -6.357 1.00 1.00 N ATOM 0 H ASN A 3 -16.703 -7.195 -5.391 1.00 1.00 H new ATOM 0 HA ASN A 3 -16.880 -9.044 -3.071 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -14.972 -10.150 -4.053 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -16.349 -10.174 -5.136 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -13.256 -9.375 -7.127 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -13.708 -10.673 -6.017 1.00 1.00 H new ATOM 43 N LEU A 4 -15.926 -6.700 -2.222 1.00 1.00 N ATOM 44 CA LEU A 4 -15.206 -5.703 -1.437 1.00 1.00 C ATOM 45 C LEU A 4 -14.050 -6.329 -0.657 1.00 1.00 C ATOM 46 O LEU A 4 -12.957 -5.774 -0.643 1.00 1.00 O ATOM 47 CB LEU A 4 -16.170 -4.965 -0.492 1.00 1.00 C ATOM 48 CG LEU A 4 -16.903 -3.765 -1.118 1.00 1.00 C ATOM 49 CD1 LEU A 4 -15.956 -2.581 -1.353 1.00 1.00 C ATOM 50 CD2 LEU A 4 -17.640 -4.120 -2.415 1.00 1.00 C ATOM 0 H LEU A 4 -16.936 -6.663 -2.084 1.00 1.00 H new ATOM 0 HA LEU A 4 -14.776 -4.979 -2.129 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -16.912 -5.675 -0.128 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -15.609 -4.617 0.375 1.00 1.00 H new ATOM 0 HG LEU A 4 -17.658 -3.470 -0.389 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -16.511 -1.754 -1.796 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -15.528 -2.263 -0.402 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -15.156 -2.884 -2.028 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -18.136 -3.232 -2.806 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.925 -4.490 -3.150 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -18.383 -4.891 -2.212 1.00 1.00 H new ATOM 62 N SER A 5 -14.279 -7.486 -0.028 1.00 1.00 N ATOM 63 CA SER A 5 -13.240 -8.220 0.687 1.00 1.00 C ATOM 64 C SER A 5 -12.034 -8.461 -0.231 1.00 1.00 C ATOM 65 O SER A 5 -10.926 -8.004 0.047 1.00 1.00 O ATOM 66 CB SER A 5 -13.815 -9.530 1.246 1.00 1.00 C ATOM 67 OG SER A 5 -12.838 -10.201 2.016 1.00 1.00 O ATOM 0 H SER A 5 -15.193 -7.938 -0.003 1.00 1.00 H new ATOM 0 HA SER A 5 -12.889 -7.628 1.532 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.691 -9.319 1.860 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.146 -10.169 0.427 1.00 1.00 H new ATOM 0 HG SER A 5 -13.215 -11.034 2.369 1.00 1.00 H new ATOM 73 N THR A 6 -12.253 -9.148 -1.354 1.00 1.00 N ATOM 74 CA THR A 6 -11.219 -9.429 -2.332 1.00 1.00 C ATOM 75 C THR A 6 -10.537 -8.137 -2.783 1.00 1.00 C ATOM 76 O THR A 6 -9.311 -8.073 -2.834 1.00 1.00 O ATOM 77 CB THR A 6 -11.864 -10.167 -3.512 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.813 -11.096 -3.022 1.00 1.00 O ATOM 79 CG2 THR A 6 -10.826 -10.902 -4.361 1.00 1.00 C ATOM 0 H THR A 6 -13.166 -9.526 -1.606 1.00 1.00 H new ATOM 0 HA THR A 6 -10.444 -10.057 -1.892 1.00 1.00 H new ATOM 0 HB THR A 6 -12.349 -9.425 -4.146 1.00 1.00 H new ATOM 0 HG1 THR A 6 -13.228 -11.568 -3.774 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.325 -11.411 -5.186 1.00 1.00 H new ATOM 0 HG22 THR A 6 -10.108 -10.185 -4.759 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.304 -11.634 -3.745 1.00 1.00 H new HETATM 87 N CSU A 7 -11.328 -7.108 -3.100 1.00 1.00 N HETATM 88 CA CSU A 7 -10.806 -5.825 -3.550 1.00 1.00 C HETATM 89 CB CSU A 7 -11.955 -4.866 -3.869 1.00 1.00 C HETATM 90 SG CSU A 7 -11.244 -3.276 -4.358 1.00 1.00 S HETATM 91 S CSU A 7 -12.988 -2.293 -4.705 1.00 1.00 S HETATM 92 C CSU A 7 -9.855 -5.215 -2.518 1.00 1.00 C HETATM 93 O CSU A 7 -8.710 -4.897 -2.843 1.00 1.00 O HETATM 94 OD1 CSU A 7 -13.636 -2.856 -5.876 1.00 1.00 O HETATM 95 OD2 CSU A 7 -13.703 -2.142 -3.452 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.442 -0.940 -5.070 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.546 -1.668 -3.611 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.574 -5.268 -4.671 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.600 -4.743 -2.999 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.232 -5.995 -4.461 1.00 1.00 H new HETATM 0 H CSU A 7 -12.335 -7.255 -3.038 1.00 1.00 H new ATOM 102 N VAL A 8 -10.309 -5.054 -1.271 1.00 1.00 N ATOM 103 CA VAL A 8 -9.508 -4.407 -0.243 1.00 1.00 C ATOM 104 C VAL A 8 -8.283 -5.258 0.099 1.00 1.00 C ATOM 105 O VAL A 8 -7.188 -4.719 0.231 1.00 1.00 O ATOM 106 CB VAL A 8 -10.358 -3.996 0.977 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.753 -5.161 1.891 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.614 -2.946 1.813 1.00 1.00 C ATOM 0 H VAL A 8 -11.228 -5.365 -0.955 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.123 -3.467 -0.637 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.280 -3.590 0.562 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.348 -4.785 2.723 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.338 -5.886 1.325 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.854 -5.642 2.276 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.225 -2.665 2.671 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.668 -3.362 2.161 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.420 -2.065 1.201 1.00 1.00 H new ATOM 118 N LEU A 9 -8.436 -6.583 0.202 1.00 1.00 N ATOM 119 CA LEU A 9 -7.299 -7.473 0.416 1.00 1.00 C ATOM 120 C LEU A 9 -6.282 -7.313 -0.718 1.00 1.00 C ATOM 121 O LEU A 9 -5.088 -7.144 -0.469 1.00 1.00 O ATOM 122 CB LEU A 9 -7.774 -8.929 0.529 1.00 1.00 C ATOM 123 CG LEU A 9 -8.562 -9.216 1.820 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.275 -10.567 1.687 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.647 -9.254 3.051 1.00 1.00 C ATOM 0 H LEU A 9 -9.336 -7.058 0.140 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.811 -7.204 1.352 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.400 -9.167 -0.331 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.909 -9.590 0.486 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.283 -8.410 1.958 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.834 -10.775 2.599 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -9.961 -10.535 0.840 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.537 -11.353 1.527 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -8.242 -9.459 3.941 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.900 -10.038 2.925 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -7.147 -8.292 3.163 1.00 1.00 H new ATOM 137 N GLY A 10 -6.761 -7.350 -1.965 1.00 1.00 N ATOM 138 CA GLY A 10 -5.949 -7.147 -3.153 1.00 1.00 C ATOM 139 C GLY A 10 -5.170 -5.839 -3.058 1.00 1.00 C ATOM 140 O GLY A 10 -3.941 -5.841 -3.182 1.00 1.00 O ATOM 0 H GLY A 10 -7.744 -7.526 -2.173 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.257 -7.980 -3.273 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.587 -7.133 -4.037 1.00 1.00 H new ATOM 144 N LYS A 11 -5.886 -4.732 -2.816 1.00 1.00 N ATOM 145 CA LYS A 11 -5.267 -3.438 -2.585 1.00 1.00 C ATOM 146 C LYS A 11 -4.195 -3.558 -1.513 1.00 1.00 C ATOM 147 O LYS A 11 -3.026 -3.386 -1.825 1.00 1.00 O ATOM 148 CB LYS A 11 -6.281 -2.364 -2.169 1.00 1.00 C ATOM 149 CG LYS A 11 -6.995 -1.702 -3.353 1.00 1.00 C ATOM 150 CD LYS A 11 -7.416 -0.293 -2.913 1.00 1.00 C ATOM 151 CE LYS A 11 -8.054 0.498 -4.059 1.00 1.00 C ATOM 152 NZ LYS A 11 -8.232 1.917 -3.688 1.00 1.00 N ATOM 0 H LYS A 11 -6.905 -4.718 -2.777 1.00 1.00 H new ATOM 0 HA LYS A 11 -4.825 -3.126 -3.531 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.025 -2.814 -1.512 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -5.768 -1.596 -1.590 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -6.334 -1.651 -4.219 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -7.866 -2.286 -3.650 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -8.122 -0.367 -2.086 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -6.545 0.246 -2.541 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.427 0.427 -4.948 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -9.020 0.061 -4.314 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -8.666 2.431 -4.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -8.849 1.983 -2.853 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -7.306 2.337 -3.468 1.00 1.00 H new ATOM 166 N LEU A 12 -4.572 -3.843 -0.266 1.00 1.00 N ATOM 167 CA LEU A 12 -3.643 -3.862 0.855 1.00 1.00 C ATOM 168 C LEU A 12 -2.399 -4.681 0.511 1.00 1.00 C ATOM 169 O LEU A 12 -1.284 -4.198 0.678 1.00 1.00 O ATOM 170 CB LEU A 12 -4.338 -4.395 2.117 1.00 1.00 C ATOM 171 CG LEU A 12 -5.409 -3.439 2.673 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.233 -4.176 3.735 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.793 -2.181 3.301 1.00 1.00 C ATOM 0 H LEU A 12 -5.533 -4.067 -0.009 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.318 -2.842 1.058 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.801 -5.355 1.890 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.588 -4.577 2.887 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.038 -3.122 1.841 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.994 -3.506 4.134 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.714 -5.044 3.285 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.577 -4.503 4.542 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.587 -1.537 3.679 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.137 -2.468 4.122 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.217 -1.643 2.548 1.00 1.00 H new ATOM 185 N SER A 13 -2.583 -5.893 -0.017 1.00 1.00 N ATOM 186 CA SER A 13 -1.482 -6.738 -0.453 1.00 1.00 C ATOM 187 C SER A 13 -0.545 -5.976 -1.400 1.00 1.00 C ATOM 188 O SER A 13 0.640 -5.797 -1.104 1.00 1.00 O ATOM 189 CB SER A 13 -2.050 -8.017 -1.089 1.00 1.00 C ATOM 190 OG SER A 13 -1.022 -8.939 -1.399 1.00 1.00 O ATOM 0 H SER A 13 -3.503 -6.312 -0.152 1.00 1.00 H new ATOM 0 HA SER A 13 -0.876 -7.026 0.406 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.762 -8.480 -0.406 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.598 -7.762 -1.996 1.00 1.00 H new ATOM 0 HG SER A 13 -1.414 -9.743 -1.800 1.00 1.00 H new ATOM 196 N GLN A 14 -1.056 -5.537 -2.556 1.00 1.00 N ATOM 197 CA GLN A 14 -0.216 -4.890 -3.556 1.00 1.00 C ATOM 198 C GLN A 14 0.381 -3.590 -3.015 1.00 1.00 C ATOM 199 O GLN A 14 1.586 -3.378 -3.088 1.00 1.00 O ATOM 200 CB GLN A 14 -1.011 -4.626 -4.838 1.00 1.00 C ATOM 201 CG GLN A 14 -1.386 -5.928 -5.558 1.00 1.00 C ATOM 202 CD GLN A 14 -1.952 -5.659 -6.949 1.00 1.00 C ATOM 203 OE1 GLN A 14 -1.577 -4.692 -7.607 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.847 -6.520 -7.422 1.00 1.00 N ATOM 0 H GLN A 14 -2.039 -5.619 -2.816 1.00 1.00 H new ATOM 0 HA GLN A 14 0.607 -5.565 -3.793 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -1.918 -4.072 -4.595 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.423 -3.998 -5.507 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.506 -6.565 -5.640 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.120 -6.473 -4.965 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -3.140 -7.315 -6.854 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.241 -6.386 -8.353 1.00 1.00 H new ATOM 213 N GLU A 15 -0.479 -2.717 -2.503 1.00 1.00 N ATOM 214 CA GLU A 15 -0.195 -1.381 -2.010 1.00 1.00 C ATOM 215 C GLU A 15 0.877 -1.431 -0.913 1.00 1.00 C ATOM 216 O GLU A 15 1.911 -0.771 -1.023 1.00 1.00 O ATOM 217 CB GLU A 15 -1.535 -0.773 -1.558 1.00 1.00 C ATOM 218 CG GLU A 15 -1.581 0.754 -1.473 1.00 1.00 C ATOM 219 CD GLU A 15 -3.020 1.227 -1.261 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.841 1.008 -2.183 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.284 1.777 -0.172 1.00 1.00 O ATOM 0 H GLU A 15 -1.469 -2.946 -2.417 1.00 1.00 H new ATOM 0 HA GLU A 15 0.229 -0.738 -2.781 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.312 -1.103 -2.247 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.784 -1.180 -0.578 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.952 1.099 -0.652 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.178 1.189 -2.388 1.00 1.00 H new ATOM 228 N LEU A 16 0.679 -2.253 0.121 1.00 1.00 N ATOM 229 CA LEU A 16 1.670 -2.395 1.181 1.00 1.00 C ATOM 230 C LEU A 16 2.954 -3.024 0.632 1.00 1.00 C ATOM 231 O LEU A 16 4.056 -2.612 0.996 1.00 1.00 O ATOM 232 CB LEU A 16 1.111 -3.185 2.373 1.00 1.00 C ATOM 233 CG LEU A 16 -0.105 -2.511 3.039 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.705 -3.466 4.076 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.264 -1.191 3.727 1.00 1.00 C ATOM 0 H LEU A 16 -0.156 -2.826 0.243 1.00 1.00 H new ATOM 0 HA LEU A 16 1.917 -1.400 1.552 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.825 -4.182 2.037 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.898 -3.313 3.116 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.827 -2.285 2.254 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.566 -2.994 4.550 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -1.021 -4.386 3.584 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.044 -3.698 4.833 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.626 -0.756 4.181 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.010 -1.379 4.499 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.671 -0.498 2.991 1.00 1.00 H new ATOM 247 N HIS A 17 2.856 -4.007 -0.270 1.00 1.00 N ATOM 248 CA HIS A 17 4.070 -4.538 -0.875 1.00 1.00 C ATOM 249 C HIS A 17 4.818 -3.450 -1.661 1.00 1.00 C ATOM 250 O HIS A 17 6.045 -3.393 -1.622 1.00 1.00 O ATOM 251 CB HIS A 17 3.776 -5.774 -1.729 1.00 1.00 C ATOM 252 CG HIS A 17 5.034 -6.468 -2.195 1.00 1.00 C ATOM 253 ND1 HIS A 17 6.244 -6.496 -1.521 1.00 1.00 N ATOM 254 CD2 HIS A 17 5.174 -7.192 -3.347 1.00 1.00 C ATOM 255 CE1 HIS A 17 7.106 -7.218 -2.258 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.478 -7.653 -3.369 1.00 1.00 N ATOM 0 H HIS A 17 1.984 -4.433 -0.584 1.00 1.00 H new ATOM 0 HA HIS A 17 4.731 -4.864 -0.072 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.171 -6.474 -1.153 1.00 1.00 H new ATOM 0 HB3 HIS A 17 3.185 -5.480 -2.596 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.445 -6.049 -0.626 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.414 -7.369 -4.094 1.00 1.00 H new ATOM 0 HE1 HIS A 17 8.136 -7.417 -2.001 1.00 1.00 H new ATOM 264 N LYS A 18 4.094 -2.582 -2.369 1.00 1.00 N ATOM 265 CA LYS A 18 4.680 -1.466 -3.093 1.00 1.00 C ATOM 266 C LYS A 18 5.358 -0.503 -2.116 1.00 1.00 C ATOM 267 O LYS A 18 6.508 -0.127 -2.341 1.00 1.00 O ATOM 268 CB LYS A 18 3.630 -0.776 -3.974 1.00 1.00 C ATOM 269 CG LYS A 18 3.299 -1.645 -5.196 1.00 1.00 C ATOM 270 CD LYS A 18 2.031 -1.126 -5.889 1.00 1.00 C ATOM 271 CE LYS A 18 1.588 -2.016 -7.061 1.00 1.00 C ATOM 272 NZ LYS A 18 2.545 -1.998 -8.187 1.00 1.00 N ATOM 0 H LYS A 18 3.079 -2.639 -2.453 1.00 1.00 H new ATOM 0 HA LYS A 18 5.452 -1.839 -3.767 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.725 -0.592 -3.395 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.002 0.195 -4.301 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.135 -1.634 -5.896 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.155 -2.680 -4.887 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.223 -1.064 -5.160 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.210 -0.114 -6.254 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.468 -3.040 -6.708 1.00 1.00 H new ATOM 0 HE3 LYS A 18 0.612 -1.684 -7.414 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.197 -2.615 -8.949 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.642 -1.026 -8.545 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 3.471 -2.340 -7.861 1.00 1.00 H new ATOM 286 N LEU A 19 4.684 -0.145 -1.018 1.00 1.00 N ATOM 287 CA LEU A 19 5.266 0.647 0.066 1.00 1.00 C ATOM 288 C LEU A 19 6.653 0.116 0.444 1.00 1.00 C ATOM 289 O LEU A 19 7.597 0.897 0.537 1.00 1.00 O ATOM 290 CB LEU A 19 4.298 0.691 1.262 1.00 1.00 C ATOM 291 CG LEU A 19 4.884 1.215 2.584 1.00 1.00 C ATOM 292 CD1 LEU A 19 5.333 2.672 2.475 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.823 1.093 3.684 1.00 1.00 C ATOM 0 H LEU A 19 3.710 -0.400 -0.857 1.00 1.00 H new ATOM 0 HA LEU A 19 5.411 1.673 -0.272 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.446 1.316 0.992 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.914 -0.315 1.431 1.00 1.00 H new ATOM 0 HG LEU A 19 5.762 0.615 2.824 1.00 1.00 H new ATOM 0 HD11 LEU A 19 5.740 3.000 3.432 1.00 1.00 H new ATOM 0 HD12 LEU A 19 6.100 2.760 1.705 1.00 1.00 H new ATOM 0 HD13 LEU A 19 4.480 3.297 2.210 1.00 1.00 H new ATOM 0 HD21 LEU A 19 4.230 1.462 4.625 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.947 1.682 3.412 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.536 0.048 3.798 1.00 1.00 H new ATOM 305 N GLN A 20 6.797 -1.202 0.627 1.00 1.00 N ATOM 306 CA GLN A 20 8.105 -1.793 0.913 1.00 1.00 C ATOM 307 C GLN A 20 9.126 -1.462 -0.184 1.00 1.00 C ATOM 308 O GLN A 20 10.270 -1.132 0.117 1.00 1.00 O ATOM 309 CB GLN A 20 8.003 -3.315 1.072 1.00 1.00 C ATOM 310 CG GLN A 20 7.100 -3.747 2.234 1.00 1.00 C ATOM 311 CD GLN A 20 6.791 -5.241 2.187 1.00 1.00 C ATOM 312 OE1 GLN A 20 6.795 -5.858 1.122 1.00 1.00 O ATOM 313 NE2 GLN A 20 6.509 -5.843 3.338 1.00 1.00 N ATOM 0 H GLN A 20 6.030 -1.873 0.582 1.00 1.00 H new ATOM 0 HA GLN A 20 8.448 -1.359 1.852 1.00 1.00 H new ATOM 0 HB2 GLN A 20 7.621 -3.745 0.146 1.00 1.00 H new ATOM 0 HB3 GLN A 20 9.001 -3.725 1.226 1.00 1.00 H new ATOM 0 HG2 GLN A 20 7.585 -3.506 3.180 1.00 1.00 H new ATOM 0 HG3 GLN A 20 6.169 -3.182 2.200 1.00 1.00 H new ATOM 0 HE21 GLN A 20 6.512 -5.309 4.207 1.00 1.00 H new ATOM 0 HE22 GLN A 20 6.289 -6.839 3.352 1.00 1.00 H new ATOM 322 N THR A 21 8.738 -1.604 -1.456 1.00 1.00 N ATOM 323 CA THR A 21 9.659 -1.426 -2.574 1.00 1.00 C ATOM 324 C THR A 21 9.977 0.046 -2.867 1.00 1.00 C ATOM 325 O THR A 21 11.012 0.332 -3.468 1.00 1.00 O ATOM 326 CB THR A 21 9.128 -2.138 -3.827 1.00 1.00 C ATOM 327 OG1 THR A 21 7.850 -1.660 -4.192 1.00 1.00 O ATOM 328 CG2 THR A 21 9.032 -3.651 -3.610 1.00 1.00 C ATOM 0 H THR A 21 7.786 -1.843 -1.733 1.00 1.00 H new ATOM 0 HA THR A 21 10.603 -1.885 -2.279 1.00 1.00 H new ATOM 0 HB THR A 21 9.838 -1.926 -4.626 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.530 -1.031 -3.513 1.00 1.00 H new ATOM 0 HG21 THR A 21 8.653 -4.125 -4.515 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.020 -4.049 -3.379 1.00 1.00 H new ATOM 0 HG23 THR A 21 8.355 -3.857 -2.781 1.00 1.00 H new ATOM 336 N TYR A 22 9.086 0.978 -2.510 1.00 1.00 N ATOM 337 CA TYR A 22 9.300 2.398 -2.780 1.00 1.00 C ATOM 338 C TYR A 22 10.639 2.874 -2.193 1.00 1.00 C ATOM 339 O TYR A 22 11.014 2.450 -1.102 1.00 1.00 O ATOM 340 CB TYR A 22 8.136 3.238 -2.227 1.00 1.00 C ATOM 341 CG TYR A 22 7.035 3.577 -3.218 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.525 2.603 -4.097 1.00 1.00 C ATOM 343 CD2 TYR A 22 6.523 4.888 -3.264 1.00 1.00 C ATOM 344 CE1 TYR A 22 5.501 2.933 -5.004 1.00 1.00 C ATOM 345 CE2 TYR A 22 5.501 5.218 -4.170 1.00 1.00 C ATOM 346 CZ TYR A 22 4.988 4.241 -5.036 1.00 1.00 C ATOM 347 OH TYR A 22 4.007 4.574 -5.921 1.00 1.00 O ATOM 0 H TYR A 22 8.209 0.770 -2.032 1.00 1.00 H new ATOM 0 HA TYR A 22 9.338 2.534 -3.861 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.692 2.701 -1.389 1.00 1.00 H new ATOM 0 HB3 TYR A 22 8.541 4.169 -1.830 1.00 1.00 H new ATOM 0 HD1 TYR A 22 6.921 1.599 -4.075 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.918 5.643 -2.600 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.110 2.182 -5.675 1.00 1.00 H new ATOM 0 HE2 TYR A 22 5.110 6.224 -4.200 1.00 1.00 H new ATOM 0 HH TYR A 22 3.769 5.518 -5.806 1.00 1.00 H new ATOM 357 N PRO A 23 11.360 3.771 -2.889 1.00 1.00 N ATOM 358 CA PRO A 23 12.686 4.210 -2.479 1.00 1.00 C ATOM 359 C PRO A 23 12.636 4.986 -1.162 1.00 1.00 C ATOM 360 O PRO A 23 13.466 4.771 -0.278 1.00 1.00 O ATOM 361 CB PRO A 23 13.214 5.064 -3.638 1.00 1.00 C ATOM 362 CG PRO A 23 11.949 5.563 -4.338 1.00 1.00 C ATOM 363 CD PRO A 23 10.968 4.408 -4.137 1.00 1.00 C ATOM 0 HA PRO A 23 13.349 3.367 -2.284 1.00 1.00 H new ATOM 0 HB2 PRO A 23 13.824 5.893 -3.278 1.00 1.00 H new ATOM 0 HB3 PRO A 23 13.839 4.479 -4.313 1.00 1.00 H new ATOM 0 HG2 PRO A 23 11.580 6.488 -3.894 1.00 1.00 H new ATOM 0 HG3 PRO A 23 12.125 5.764 -5.395 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.941 4.771 -4.086 1.00 1.00 H new ATOM 0 HD3 PRO A 23 11.016 3.704 -4.968 1.00 1.00 H new ATOM 371 N ARG A 24 11.678 5.910 -1.030 1.00 1.00 N ATOM 372 CA ARG A 24 11.474 6.657 0.199 1.00 1.00 C ATOM 373 C ARG A 24 10.114 7.353 0.160 1.00 1.00 C ATOM 374 O ARG A 24 9.943 8.343 -0.544 1.00 1.00 O ATOM 375 CB ARG A 24 12.622 7.665 0.410 1.00 1.00 C ATOM 376 CG ARG A 24 12.806 8.055 1.882 1.00 1.00 C ATOM 377 CD ARG A 24 13.166 6.841 2.758 1.00 1.00 C ATOM 378 NE ARG A 24 14.284 7.135 3.670 1.00 1.00 N ATOM 379 CZ ARG A 24 15.585 7.058 3.340 1.00 1.00 C ATOM 380 NH1 ARG A 24 15.941 6.712 2.097 1.00 1.00 N ATOM 381 NH2 ARG A 24 16.522 7.331 4.256 1.00 1.00 N ATOM 0 H ARG A 24 11.027 6.155 -1.776 1.00 1.00 H new ATOM 0 HA ARG A 24 11.480 5.971 1.046 1.00 1.00 H new ATOM 0 HB2 ARG A 24 13.550 7.236 0.034 1.00 1.00 H new ATOM 0 HB3 ARG A 24 12.425 8.562 -0.177 1.00 1.00 H new ATOM 0 HG2 ARG A 24 13.591 8.806 1.963 1.00 1.00 H new ATOM 0 HG3 ARG A 24 11.889 8.511 2.254 1.00 1.00 H new ATOM 0 HD2 ARG A 24 12.294 6.540 3.338 1.00 1.00 H new ATOM 0 HD3 ARG A 24 13.430 5.998 2.120 1.00 1.00 H new ATOM 0 HE ARG A 24 14.054 7.418 4.623 1.00 1.00 H new ATOM 0 HH11 ARG A 24 15.225 6.507 1.400 1.00 1.00 H new ATOM 0 HH12 ARG A 24 16.928 6.654 1.847 1.00 1.00 H new ATOM 0 HH21 ARG A 24 16.248 7.597 5.202 1.00 1.00 H new ATOM 0 HH22 ARG A 24 17.510 7.273 4.008 1.00 1.00 H new ATOM 395 N THR A 25 9.149 6.844 0.924 1.00 1.00 N ATOM 396 CA THR A 25 7.864 7.491 1.142 1.00 1.00 C ATOM 397 C THR A 25 7.982 8.605 2.180 1.00 1.00 C ATOM 398 O THR A 25 7.175 9.529 2.209 1.00 1.00 O ATOM 399 CB THR A 25 6.902 6.422 1.661 1.00 1.00 C ATOM 400 OG1 THR A 25 7.562 5.695 2.688 1.00 1.00 O ATOM 401 CG2 THR A 25 6.515 5.476 0.522 1.00 1.00 C ATOM 0 H THR A 25 9.243 5.955 1.416 1.00 1.00 H new ATOM 0 HA THR A 25 7.510 7.935 0.212 1.00 1.00 H new ATOM 0 HB THR A 25 5.996 6.886 2.050 1.00 1.00 H new ATOM 0 HG1 THR A 25 6.961 5.004 3.037 1.00 1.00 H new ATOM 0 HG21 THR A 25 5.829 4.716 0.897 1.00 1.00 H new ATOM 0 HG22 THR A 25 6.029 6.043 -0.272 1.00 1.00 H new ATOM 0 HG23 THR A 25 7.410 4.994 0.129 1.00 1.00 H new ATOM 409 N ASN A 26 8.962 8.486 3.079 1.00 1.00 N ATOM 410 CA ASN A 26 9.088 9.330 4.258 1.00 1.00 C ATOM 411 C ASN A 26 9.735 10.660 3.864 1.00 1.00 C ATOM 412 O ASN A 26 10.828 10.987 4.321 1.00 1.00 O ATOM 413 CB ASN A 26 9.893 8.582 5.333 1.00 1.00 C ATOM 414 CG ASN A 26 9.102 7.487 6.055 1.00 1.00 C ATOM 415 OD1 ASN A 26 9.109 7.440 7.280 1.00 1.00 O ATOM 416 ND2 ASN A 26 8.423 6.585 5.346 1.00 1.00 N ATOM 0 H ASN A 26 9.700 7.787 3.002 1.00 1.00 H new ATOM 0 HA ASN A 26 8.108 9.555 4.678 1.00 1.00 H new ATOM 0 HB2 ASN A 26 10.772 8.135 4.868 1.00 1.00 H new ATOM 0 HB3 ASN A 26 10.253 9.301 6.069 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.903 5.848 5.822 1.00 1.00 H new ATOM 0 HD22 ASN A 26 8.423 6.632 4.327 1.00 1.00 H new ATOM 423 N THR A 27 9.060 11.419 2.999 1.00 1.00 N ATOM 424 CA THR A 27 9.538 12.664 2.415 1.00 1.00 C ATOM 425 C THR A 27 8.873 13.892 3.049 1.00 1.00 C ATOM 426 O THR A 27 9.165 15.014 2.645 1.00 1.00 O ATOM 427 CB THR A 27 9.233 12.603 0.913 1.00 1.00 C ATOM 428 OG1 THR A 27 7.902 12.153 0.746 1.00 1.00 O ATOM 429 CG2 THR A 27 10.171 11.616 0.214 1.00 1.00 C ATOM 0 H THR A 27 8.126 11.168 2.675 1.00 1.00 H new ATOM 0 HA THR A 27 10.607 12.769 2.598 1.00 1.00 H new ATOM 0 HB THR A 27 9.371 13.593 0.479 1.00 1.00 H new ATOM 0 HG1 THR A 27 7.689 12.109 -0.210 1.00 1.00 H new ATOM 0 HG21 THR A 27 9.940 11.586 -0.851 1.00 1.00 H new ATOM 0 HG22 THR A 27 11.204 11.936 0.352 1.00 1.00 H new ATOM 0 HG23 THR A 27 10.038 10.622 0.642 1.00 1.00 H new ATOM 437 N GLY A 28 7.980 13.692 4.028 1.00 1.00 N ATOM 438 CA GLY A 28 7.178 14.752 4.630 1.00 1.00 C ATOM 439 C GLY A 28 8.018 15.948 5.081 1.00 1.00 C ATOM 440 O GLY A 28 7.649 17.095 4.841 1.00 1.00 O ATOM 0 H GLY A 28 7.796 12.771 4.427 1.00 1.00 H new ATOM 0 HA2 GLY A 28 6.431 15.089 3.911 1.00 1.00 H new ATOM 0 HA3 GLY A 28 6.637 14.350 5.487 1.00 1.00 H new ATOM 444 N SER A 29 9.141 15.679 5.751 1.00 1.00 N ATOM 445 CA SER A 29 10.126 16.687 6.116 1.00 1.00 C ATOM 446 C SER A 29 11.392 15.976 6.594 1.00 1.00 C ATOM 447 O SER A 29 12.288 15.690 5.805 1.00 1.00 O ATOM 448 CB SER A 29 9.560 17.640 7.182 1.00 1.00 C ATOM 449 OG SER A 29 8.994 16.901 8.251 1.00 1.00 O ATOM 0 H SER A 29 9.391 14.739 6.058 1.00 1.00 H new ATOM 0 HA SER A 29 10.374 17.303 5.251 1.00 1.00 H new ATOM 0 HB2 SER A 29 10.352 18.288 7.558 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.804 18.286 6.737 1.00 1.00 H new ATOM 0 HG SER A 29 8.639 17.519 8.924 1.00 1.00 H new ATOM 455 N GLY A 30 11.441 15.663 7.888 1.00 1.00 N ATOM 456 CA GLY A 30 12.553 14.978 8.519 1.00 1.00 C ATOM 457 C GLY A 30 12.271 14.845 10.011 1.00 1.00 C ATOM 458 O GLY A 30 11.881 15.817 10.653 1.00 1.00 O ATOM 0 H GLY A 30 10.687 15.887 8.537 1.00 1.00 H new ATOM 0 HA2 GLY A 30 12.691 13.993 8.073 1.00 1.00 H new ATOM 0 HA3 GLY A 30 13.477 15.533 8.358 1.00 1.00 H new ATOM 462 N THR A 31 12.440 13.642 10.565 1.00 1.00 N ATOM 463 CA THR A 31 12.280 13.429 11.997 1.00 1.00 C ATOM 464 C THR A 31 13.385 14.195 12.742 1.00 1.00 C ATOM 465 O THR A 31 14.531 14.192 12.287 1.00 1.00 O ATOM 466 CB THR A 31 12.270 11.921 12.307 1.00 1.00 C ATOM 467 OG1 THR A 31 11.975 11.715 13.671 1.00 1.00 O ATOM 468 CG2 THR A 31 13.587 11.208 11.974 1.00 1.00 C ATOM 0 H THR A 31 12.688 12.803 10.040 1.00 1.00 H new ATOM 0 HA THR A 31 11.323 13.819 12.343 1.00 1.00 H new ATOM 0 HB THR A 31 11.502 11.489 11.665 1.00 1.00 H new ATOM 0 HG1 THR A 31 11.968 10.754 13.863 1.00 1.00 H new ATOM 0 HG21 THR A 31 13.500 10.150 12.220 1.00 1.00 H new ATOM 0 HG22 THR A 31 13.801 11.317 10.911 1.00 1.00 H new ATOM 0 HG23 THR A 31 14.397 11.650 12.554 1.00 1.00 H new ATOM 476 N PRO A 32 13.087 14.875 13.861 1.00 1.00 N ATOM 477 CA PRO A 32 14.086 15.637 14.593 1.00 1.00 C ATOM 478 C PRO A 32 15.137 14.688 15.173 1.00 1.00 C ATOM 479 O PRO A 32 15.039 14.255 16.320 1.00 1.00 O ATOM 480 CB PRO A 32 13.305 16.414 15.662 1.00 1.00 C ATOM 481 CG PRO A 32 12.069 15.545 15.897 1.00 1.00 C ATOM 482 CD PRO A 32 11.789 14.965 14.510 1.00 1.00 C ATOM 0 HA PRO A 32 14.643 16.335 13.967 1.00 1.00 H new ATOM 0 HB2 PRO A 32 13.888 16.539 16.574 1.00 1.00 H new ATOM 0 HB3 PRO A 32 13.035 17.412 15.317 1.00 1.00 H new ATOM 0 HG2 PRO A 32 12.259 14.762 16.631 1.00 1.00 H new ATOM 0 HG3 PRO A 32 11.228 16.131 16.267 1.00 1.00 H new ATOM 0 HD2 PRO A 32 11.317 13.985 14.582 1.00 1.00 H new ATOM 0 HD3 PRO A 32 11.111 15.605 13.946 1.00 1.00 H new HETATM 490 N NH2 A 33 16.167 14.366 14.382 1.00 1.00 N TER 493 NH2 A 33