USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 7:sc= 0.243 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 50:sc= 0.4 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.02 K(o=-0.02,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0192) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 25 LYS NZ :NH3+ -115:sc=-0.00538 (180deg=-0.909) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.374 K(o=-0.37,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= -0.0405 K(o=-0.041,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot -57:sc= 1.15 USER MOD Single : A 36 THR OG1 : rot 7:sc= 0.838 USER MOD Single : A 39 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0153) USER MOD Single : A 41 SER OG : rot 180:sc= -0.168 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 33:sc= 0.692 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.301 -28.216 14.878 1.00 0.00 N ATOM 2 CA GLY A 1 7.132 -26.794 15.111 1.00 0.00 C ATOM 3 C GLY A 1 5.759 -26.299 14.702 1.00 0.00 C ATOM 4 O GLY A 1 4.844 -26.237 15.524 1.00 0.00 O ATOM 0 H1 GLY A 1 8.255 -28.505 15.174 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.593 -28.744 15.427 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.176 -28.419 13.866 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.292 -26.581 16.168 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.893 -26.245 14.556 1.00 0.00 H new ATOM 8 N SER A 2 5.614 -25.943 13.430 1.00 0.00 N ATOM 9 CA SER A 2 4.344 -25.446 12.915 1.00 0.00 C ATOM 10 C SER A 2 4.179 -25.800 11.440 1.00 0.00 C ATOM 11 O SER A 2 5.124 -26.243 10.788 1.00 0.00 O ATOM 12 CB SER A 2 4.253 -23.930 13.101 1.00 0.00 C ATOM 13 OG SER A 2 4.046 -23.594 14.462 1.00 0.00 O ATOM 0 H SER A 2 6.361 -25.990 12.737 1.00 0.00 H new ATOM 0 HA SER A 2 3.541 -25.923 13.477 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.169 -23.461 12.743 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.436 -23.535 12.497 1.00 0.00 H new ATOM 0 HG SER A 2 4.119 -24.401 15.013 1.00 0.00 H new ATOM 19 N SER A 3 2.971 -25.600 10.922 1.00 0.00 N ATOM 20 CA SER A 3 2.680 -25.902 9.525 1.00 0.00 C ATOM 21 C SER A 3 2.251 -24.644 8.776 1.00 0.00 C ATOM 22 O SER A 3 2.700 -24.389 7.659 1.00 0.00 O ATOM 23 CB SER A 3 1.584 -26.965 9.429 1.00 0.00 C ATOM 24 OG SER A 3 1.216 -27.197 8.080 1.00 0.00 O ATOM 0 H SER A 3 2.179 -25.231 11.448 1.00 0.00 H new ATOM 0 HA SER A 3 3.590 -26.286 9.064 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.934 -27.894 9.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.711 -26.644 9.998 1.00 0.00 H new ATOM 0 HG SER A 3 0.515 -27.881 8.045 1.00 0.00 H new ATOM 30 N GLY A 4 1.378 -23.859 9.400 1.00 0.00 N ATOM 31 CA GLY A 4 0.902 -22.637 8.779 1.00 0.00 C ATOM 32 C GLY A 4 -0.285 -22.875 7.866 1.00 0.00 C ATOM 33 O GLY A 4 -0.117 -23.166 6.682 1.00 0.00 O ATOM 0 H GLY A 4 0.992 -24.048 10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.623 -21.924 9.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.712 -22.185 8.207 1.00 0.00 H new ATOM 37 N SER A 5 -1.488 -22.753 8.418 1.00 0.00 N ATOM 38 CA SER A 5 -2.707 -22.962 7.646 1.00 0.00 C ATOM 39 C SER A 5 -2.752 -22.031 6.438 1.00 0.00 C ATOM 40 O SER A 5 -1.893 -21.165 6.275 1.00 0.00 O ATOM 41 CB SER A 5 -3.938 -22.734 8.526 1.00 0.00 C ATOM 42 OG SER A 5 -4.231 -23.884 9.301 1.00 0.00 O ATOM 0 H SER A 5 -1.644 -22.511 9.396 1.00 0.00 H new ATOM 0 HA SER A 5 -2.709 -23.992 7.289 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.766 -21.882 9.184 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.795 -22.485 7.900 1.00 0.00 H new ATOM 0 HG SER A 5 -5.020 -23.712 9.856 1.00 0.00 H new ATOM 48 N SER A 6 -3.762 -22.217 5.593 1.00 0.00 N ATOM 49 CA SER A 6 -3.918 -21.397 4.397 1.00 0.00 C ATOM 50 C SER A 6 -4.500 -20.031 4.747 1.00 0.00 C ATOM 51 O SER A 6 -5.050 -19.837 5.831 1.00 0.00 O ATOM 52 CB SER A 6 -4.819 -22.104 3.383 1.00 0.00 C ATOM 53 OG SER A 6 -4.710 -21.508 2.102 1.00 0.00 O ATOM 0 H SER A 6 -4.484 -22.928 5.715 1.00 0.00 H new ATOM 0 HA SER A 6 -2.932 -21.250 3.956 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.546 -23.158 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.855 -22.062 3.720 1.00 0.00 H new ATOM 0 HG SER A 6 -5.294 -21.979 1.471 1.00 0.00 H new ATOM 59 N GLY A 7 -4.375 -19.086 3.820 1.00 0.00 N ATOM 60 CA GLY A 7 -4.893 -17.750 4.049 1.00 0.00 C ATOM 61 C GLY A 7 -6.220 -17.515 3.354 1.00 0.00 C ATOM 62 O GLY A 7 -6.258 -17.128 2.185 1.00 0.00 O ATOM 0 H GLY A 7 -3.924 -19.222 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.014 -17.589 5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.167 -17.017 3.697 1.00 0.00 H new ATOM 66 N THR A 8 -7.313 -17.752 4.073 1.00 0.00 N ATOM 67 CA THR A 8 -8.647 -17.568 3.517 1.00 0.00 C ATOM 68 C THR A 8 -8.995 -16.088 3.402 1.00 0.00 C ATOM 69 O THR A 8 -9.458 -15.472 4.361 1.00 0.00 O ATOM 70 CB THR A 8 -9.716 -18.269 4.378 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.567 -17.888 5.750 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.606 -19.781 4.252 1.00 0.00 C ATOM 0 H THR A 8 -7.300 -18.072 5.042 1.00 0.00 H new ATOM 0 HA THR A 8 -8.640 -18.016 2.523 1.00 0.00 H new ATOM 0 HB THR A 8 -10.698 -17.961 4.020 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.518 -16.911 5.815 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.370 -20.254 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.749 -20.071 3.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.620 -20.103 4.586 1.00 0.00 H new ATOM 80 N GLY A 9 -8.769 -15.522 2.220 1.00 0.00 N ATOM 81 CA GLY A 9 -9.065 -14.119 2.001 1.00 0.00 C ATOM 82 C GLY A 9 -7.813 -13.278 1.853 1.00 0.00 C ATOM 83 O GLY A 9 -7.573 -12.366 2.644 1.00 0.00 O ATOM 0 H GLY A 9 -8.386 -16.011 1.411 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.676 -14.016 1.105 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.656 -13.741 2.835 1.00 0.00 H new ATOM 87 N GLU A 10 -7.011 -13.587 0.839 1.00 0.00 N ATOM 88 CA GLU A 10 -5.774 -12.854 0.593 1.00 0.00 C ATOM 89 C GLU A 10 -6.069 -11.450 0.073 1.00 0.00 C ATOM 90 O GLU A 10 -6.807 -11.276 -0.896 1.00 0.00 O ATOM 91 CB GLU A 10 -4.899 -13.608 -0.411 1.00 0.00 C ATOM 92 CG GLU A 10 -5.426 -13.559 -1.835 1.00 0.00 C ATOM 93 CD GLU A 10 -4.562 -14.342 -2.804 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.868 -15.280 -2.357 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.580 -14.017 -4.010 1.00 0.00 O ATOM 0 H GLU A 10 -7.195 -14.339 0.175 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.238 -12.768 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.893 -13.189 -0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.817 -14.649 -0.099 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.441 -13.956 -1.857 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.483 -12.521 -2.162 1.00 0.00 H new ATOM 102 N LYS A 11 -5.486 -10.450 0.726 1.00 0.00 N ATOM 103 CA LYS A 11 -5.683 -9.060 0.332 1.00 0.00 C ATOM 104 C LYS A 11 -5.179 -8.820 -1.088 1.00 0.00 C ATOM 105 O LYS A 11 -4.172 -9.384 -1.518 1.00 0.00 O ATOM 106 CB LYS A 11 -4.963 -8.125 1.305 1.00 0.00 C ATOM 107 CG LYS A 11 -5.746 -7.852 2.578 1.00 0.00 C ATOM 108 CD LYS A 11 -5.868 -9.101 3.436 1.00 0.00 C ATOM 109 CE LYS A 11 -6.236 -8.757 4.871 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.480 -9.978 5.688 1.00 0.00 N ATOM 0 H LYS A 11 -4.873 -10.577 1.531 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.752 -8.849 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.999 -8.560 1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.760 -7.179 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.253 -7.065 3.148 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.741 -7.486 2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.625 -9.762 3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.925 -9.647 3.422 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.434 -8.173 5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.129 -8.131 4.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.728 -9.702 6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.262 -10.523 5.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.620 -10.563 5.703 1.00 0.00 H new ATOM 124 N PRO A 12 -5.891 -7.962 -1.833 1.00 0.00 N ATOM 125 CA PRO A 12 -5.532 -7.627 -3.214 1.00 0.00 C ATOM 126 C PRO A 12 -4.259 -6.793 -3.296 1.00 0.00 C ATOM 127 O PRO A 12 -3.470 -6.936 -4.230 1.00 0.00 O ATOM 128 CB PRO A 12 -6.735 -6.817 -3.706 1.00 0.00 C ATOM 129 CG PRO A 12 -7.333 -6.239 -2.470 1.00 0.00 C ATOM 130 CD PRO A 12 -7.101 -7.253 -1.385 1.00 0.00 C ATOM 0 HA PRO A 12 -5.327 -8.517 -3.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.428 -6.035 -4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.449 -7.449 -4.233 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.867 -5.286 -2.220 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.398 -6.048 -2.604 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.952 -6.777 -0.416 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.948 -7.931 -1.281 1.00 0.00 H new ATOM 138 N PHE A 13 -4.063 -5.921 -2.312 1.00 0.00 N ATOM 139 CA PHE A 13 -2.885 -5.063 -2.274 1.00 0.00 C ATOM 140 C PHE A 13 -1.963 -5.457 -1.123 1.00 0.00 C ATOM 141 O PHE A 13 -2.396 -5.565 0.023 1.00 0.00 O ATOM 142 CB PHE A 13 -3.300 -3.597 -2.131 1.00 0.00 C ATOM 143 CG PHE A 13 -4.417 -3.198 -3.051 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.155 -2.822 -4.359 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.730 -3.198 -2.609 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.181 -2.454 -5.209 1.00 0.00 C ATOM 147 CE2 PHE A 13 -6.760 -2.832 -3.455 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.485 -2.458 -4.756 1.00 0.00 C ATOM 0 H PHE A 13 -4.705 -5.790 -1.530 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.343 -5.190 -3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.605 -3.413 -1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.435 -2.962 -2.326 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.137 -2.816 -4.719 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.951 -3.487 -1.592 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.963 -2.164 -6.226 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.780 -2.838 -3.099 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.289 -2.169 -5.417 1.00 0.00 H new ATOM 158 N GLU A 14 -0.690 -5.671 -1.440 1.00 0.00 N ATOM 159 CA GLU A 14 0.293 -6.054 -0.433 1.00 0.00 C ATOM 160 C GLU A 14 1.614 -5.324 -0.657 1.00 0.00 C ATOM 161 O GLU A 14 2.071 -5.176 -1.791 1.00 0.00 O ATOM 162 CB GLU A 14 0.522 -7.567 -0.461 1.00 0.00 C ATOM 163 CG GLU A 14 1.181 -8.106 0.797 1.00 0.00 C ATOM 164 CD GLU A 14 1.390 -9.607 0.748 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.297 -10.057 0.016 1.00 0.00 O ATOM 166 OE2 GLU A 14 0.647 -10.332 1.442 1.00 0.00 O ATOM 0 H GLU A 14 -0.315 -5.586 -2.385 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.097 -5.771 0.545 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.435 -8.068 -0.603 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.143 -7.816 -1.322 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.143 -7.613 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.565 -7.857 1.661 1.00 0.00 H new ATOM 173 N CYS A 15 2.224 -4.869 0.433 1.00 0.00 N ATOM 174 CA CYS A 15 3.492 -4.154 0.358 1.00 0.00 C ATOM 175 C CYS A 15 4.595 -5.058 -0.187 1.00 0.00 C ATOM 176 O CYS A 15 4.411 -6.267 -0.321 1.00 0.00 O ATOM 177 CB CYS A 15 3.886 -3.625 1.738 1.00 0.00 C ATOM 178 SG CYS A 15 4.940 -2.140 1.693 1.00 0.00 S ATOM 0 H CYS A 15 1.860 -4.983 1.379 1.00 0.00 H new ATOM 0 HA CYS A 15 3.366 -3.313 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.980 -3.397 2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.409 -4.412 2.281 1.00 0.00 H new ATOM 183 N SER A 16 5.741 -4.461 -0.499 1.00 0.00 N ATOM 184 CA SER A 16 6.873 -5.210 -1.032 1.00 0.00 C ATOM 185 C SER A 16 8.017 -5.257 -0.024 1.00 0.00 C ATOM 186 O SER A 16 8.779 -6.222 0.020 1.00 0.00 O ATOM 187 CB SER A 16 7.356 -4.582 -2.341 1.00 0.00 C ATOM 188 OG SER A 16 6.294 -4.459 -3.271 1.00 0.00 O ATOM 0 H SER A 16 5.910 -3.461 -0.392 1.00 0.00 H new ATOM 0 HA SER A 16 6.543 -6.230 -1.227 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.783 -3.600 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.150 -5.193 -2.770 1.00 0.00 H new ATOM 0 HG SER A 16 6.629 -4.054 -4.098 1.00 0.00 H new ATOM 194 N GLU A 17 8.128 -4.208 0.784 1.00 0.00 N ATOM 195 CA GLU A 17 9.180 -4.128 1.792 1.00 0.00 C ATOM 196 C GLU A 17 8.830 -4.978 3.010 1.00 0.00 C ATOM 197 O GLU A 17 9.570 -5.892 3.377 1.00 0.00 O ATOM 198 CB GLU A 17 9.402 -2.675 2.216 1.00 0.00 C ATOM 199 CG GLU A 17 10.162 -1.851 1.191 1.00 0.00 C ATOM 200 CD GLU A 17 9.606 -2.008 -0.212 1.00 0.00 C ATOM 201 OE1 GLU A 17 8.613 -1.323 -0.535 1.00 0.00 O ATOM 202 OE2 GLU A 17 10.163 -2.815 -0.984 1.00 0.00 O ATOM 0 H GLU A 17 7.503 -3.402 0.761 1.00 0.00 H new ATOM 0 HA GLU A 17 10.100 -4.514 1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.435 -2.207 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.948 -2.660 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.126 -0.800 1.477 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.211 -2.147 1.197 1.00 0.00 H new ATOM 209 N CYS A 18 7.699 -4.670 3.635 1.00 0.00 N ATOM 210 CA CYS A 18 7.250 -5.402 4.812 1.00 0.00 C ATOM 211 C CYS A 18 6.269 -6.505 4.426 1.00 0.00 C ATOM 212 O CYS A 18 6.026 -7.432 5.198 1.00 0.00 O ATOM 213 CB CYS A 18 6.594 -4.449 5.813 1.00 0.00 C ATOM 214 SG CYS A 18 5.061 -3.674 5.207 1.00 0.00 S ATOM 0 H CYS A 18 7.076 -3.917 3.345 1.00 0.00 H new ATOM 0 HA CYS A 18 8.122 -5.862 5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.374 -4.997 6.729 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.306 -3.666 6.073 1.00 0.00 H new ATOM 219 N GLN A 19 5.708 -6.397 3.225 1.00 0.00 N ATOM 220 CA GLN A 19 4.753 -7.385 2.737 1.00 0.00 C ATOM 221 C GLN A 19 3.490 -7.389 3.591 1.00 0.00 C ATOM 222 O GLN A 19 2.995 -8.447 3.982 1.00 0.00 O ATOM 223 CB GLN A 19 5.385 -8.778 2.733 1.00 0.00 C ATOM 224 CG GLN A 19 6.675 -8.858 1.932 1.00 0.00 C ATOM 225 CD GLN A 19 6.430 -8.955 0.439 1.00 0.00 C ATOM 226 OE1 GLN A 19 5.294 -9.129 -0.006 1.00 0.00 O ATOM 227 NE2 GLN A 19 7.495 -8.841 -0.345 1.00 0.00 N ATOM 0 H GLN A 19 5.898 -5.636 2.573 1.00 0.00 H new ATOM 0 HA GLN A 19 4.479 -7.116 1.717 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.586 -9.080 3.761 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.669 -9.492 2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.283 -7.977 2.140 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.248 -9.725 2.259 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.418 -8.698 0.066 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.391 -8.897 -1.358 1.00 0.00 H new ATOM 236 N LYS A 20 2.972 -6.200 3.878 1.00 0.00 N ATOM 237 CA LYS A 20 1.765 -6.065 4.685 1.00 0.00 C ATOM 238 C LYS A 20 0.515 -6.185 3.820 1.00 0.00 C ATOM 239 O LYS A 20 0.511 -5.778 2.659 1.00 0.00 O ATOM 240 CB LYS A 20 1.764 -4.721 5.418 1.00 0.00 C ATOM 241 CG LYS A 20 0.670 -4.601 6.465 1.00 0.00 C ATOM 242 CD LYS A 20 1.145 -5.087 7.825 1.00 0.00 C ATOM 243 CE LYS A 20 0.013 -5.091 8.841 1.00 0.00 C ATOM 244 NZ LYS A 20 -0.938 -6.213 8.608 1.00 0.00 N ATOM 0 H LYS A 20 3.370 -5.315 3.563 1.00 0.00 H new ATOM 0 HA LYS A 20 1.757 -6.872 5.418 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.732 -4.577 5.898 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.648 -3.919 4.689 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.349 -3.562 6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.199 -5.181 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.554 -6.093 7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.952 -4.446 8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.428 -5.169 9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.524 -4.144 8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.636 -6.242 9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.428 -6.070 7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.415 -7.111 8.581 1.00 0.00 H new ATOM 258 N ALA A 21 -0.545 -6.746 4.393 1.00 0.00 N ATOM 259 CA ALA A 21 -1.802 -6.916 3.675 1.00 0.00 C ATOM 260 C ALA A 21 -2.759 -5.764 3.962 1.00 0.00 C ATOM 261 O ALA A 21 -3.023 -5.438 5.119 1.00 0.00 O ATOM 262 CB ALA A 21 -2.445 -8.244 4.044 1.00 0.00 C ATOM 0 H ALA A 21 -0.558 -7.091 5.353 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.585 -6.915 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.383 -8.358 3.500 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.772 -9.060 3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.642 -8.268 5.116 1.00 0.00 H new ATOM 268 N PHE A 22 -3.275 -5.151 2.902 1.00 0.00 N ATOM 269 CA PHE A 22 -4.201 -4.034 3.041 1.00 0.00 C ATOM 270 C PHE A 22 -5.529 -4.340 2.354 1.00 0.00 C ATOM 271 O PHE A 22 -5.616 -5.242 1.522 1.00 0.00 O ATOM 272 CB PHE A 22 -3.591 -2.761 2.450 1.00 0.00 C ATOM 273 CG PHE A 22 -2.562 -2.122 3.339 1.00 0.00 C ATOM 274 CD1 PHE A 22 -1.226 -2.475 3.239 1.00 0.00 C ATOM 275 CD2 PHE A 22 -2.931 -1.168 4.274 1.00 0.00 C ATOM 276 CE1 PHE A 22 -0.277 -1.889 4.056 1.00 0.00 C ATOM 277 CE2 PHE A 22 -1.987 -0.578 5.093 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.658 -0.938 4.983 1.00 0.00 C ATOM 0 H PHE A 22 -3.067 -5.409 1.937 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.388 -3.880 4.104 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.133 -2.999 1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.387 -2.043 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.922 -3.216 2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.969 -0.882 4.364 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.761 -2.174 3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.288 0.164 5.818 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.082 -0.477 5.620 1.00 0.00 H new ATOM 288 N ASN A 23 -6.561 -3.582 2.710 1.00 0.00 N ATOM 289 CA ASN A 23 -7.886 -3.772 2.130 1.00 0.00 C ATOM 290 C ASN A 23 -8.085 -2.865 0.920 1.00 0.00 C ATOM 291 O ASN A 23 -8.545 -3.307 -0.133 1.00 0.00 O ATOM 292 CB ASN A 23 -8.968 -3.493 3.175 1.00 0.00 C ATOM 293 CG ASN A 23 -8.883 -4.435 4.361 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.857 -5.655 4.199 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.841 -3.870 5.562 1.00 0.00 N ATOM 0 H ASN A 23 -6.505 -2.830 3.397 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.967 -4.808 1.802 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.876 -2.465 3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.950 -3.585 2.711 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.785 -4.452 6.398 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.865 -2.854 5.649 1.00 0.00 H new ATOM 302 N THR A 24 -7.735 -1.592 1.078 1.00 0.00 N ATOM 303 CA THR A 24 -7.876 -0.622 0.000 1.00 0.00 C ATOM 304 C THR A 24 -6.514 -0.136 -0.484 1.00 0.00 C ATOM 305 O THR A 24 -5.552 -0.088 0.282 1.00 0.00 O ATOM 306 CB THR A 24 -8.713 0.593 0.443 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.051 1.282 1.510 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.099 0.159 0.895 1.00 0.00 C ATOM 0 H THR A 24 -7.352 -1.209 1.942 1.00 0.00 H new ATOM 0 HA THR A 24 -8.389 -1.130 -0.816 1.00 0.00 H new ATOM 0 HB THR A 24 -8.820 1.263 -0.410 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.589 2.054 1.785 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.672 1.034 1.203 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.611 -0.338 0.071 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.009 -0.530 1.735 1.00 0.00 H new ATOM 316 N LYS A 25 -6.439 0.223 -1.761 1.00 0.00 N ATOM 317 CA LYS A 25 -5.195 0.707 -2.348 1.00 0.00 C ATOM 318 C LYS A 25 -4.755 2.012 -1.692 1.00 0.00 C ATOM 319 O LYS A 25 -3.608 2.146 -1.264 1.00 0.00 O ATOM 320 CB LYS A 25 -5.365 0.914 -3.855 1.00 0.00 C ATOM 321 CG LYS A 25 -4.072 0.769 -4.639 1.00 0.00 C ATOM 322 CD LYS A 25 -4.332 0.683 -6.133 1.00 0.00 C ATOM 323 CE LYS A 25 -4.638 2.051 -6.725 1.00 0.00 C ATOM 324 NZ LYS A 25 -6.093 2.364 -6.675 1.00 0.00 N ATOM 0 H LYS A 25 -7.225 0.188 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.424 -0.044 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.091 0.194 -4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.778 1.907 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.422 1.619 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.544 -0.125 -4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.461 0.256 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.168 0.009 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.083 2.815 -6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.295 2.084 -7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.467 2.433 -7.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.593 1.609 -6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.237 3.269 -6.183 1.00 0.00 H new ATOM 338 N SER A 26 -5.674 2.969 -1.614 1.00 0.00 N ATOM 339 CA SER A 26 -5.379 4.264 -1.011 1.00 0.00 C ATOM 340 C SER A 26 -4.666 4.091 0.327 1.00 0.00 C ATOM 341 O SER A 26 -3.677 4.766 0.608 1.00 0.00 O ATOM 342 CB SER A 26 -6.668 5.064 -0.815 1.00 0.00 C ATOM 343 OG SER A 26 -7.279 5.359 -2.059 1.00 0.00 O ATOM 0 H SER A 26 -6.628 2.872 -1.960 1.00 0.00 H new ATOM 0 HA SER A 26 -4.720 4.810 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.360 4.498 -0.192 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.448 5.991 -0.286 1.00 0.00 H new ATOM 0 HG SER A 26 -8.102 5.869 -1.907 1.00 0.00 H new ATOM 349 N ASN A 27 -5.177 3.180 1.149 1.00 0.00 N ATOM 350 CA ASN A 27 -4.591 2.917 2.458 1.00 0.00 C ATOM 351 C ASN A 27 -3.152 2.430 2.322 1.00 0.00 C ATOM 352 O ASN A 27 -2.264 2.871 3.052 1.00 0.00 O ATOM 353 CB ASN A 27 -5.423 1.879 3.214 1.00 0.00 C ATOM 354 CG ASN A 27 -6.691 2.470 3.801 1.00 0.00 C ATOM 355 OD1 ASN A 27 -7.225 3.453 3.289 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.177 1.871 4.882 1.00 0.00 N ATOM 0 H ASN A 27 -5.996 2.612 0.932 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.588 3.850 3.021 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.684 1.065 2.538 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.822 1.449 4.015 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.027 2.224 5.322 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.700 1.058 5.272 1.00 0.00 H new ATOM 363 N LEU A 28 -2.929 1.518 1.382 1.00 0.00 N ATOM 364 CA LEU A 28 -1.597 0.970 1.148 1.00 0.00 C ATOM 365 C LEU A 28 -0.641 2.053 0.656 1.00 0.00 C ATOM 366 O LEU A 28 0.429 2.257 1.230 1.00 0.00 O ATOM 367 CB LEU A 28 -1.664 -0.169 0.129 1.00 0.00 C ATOM 368 CG LEU A 28 -0.326 -0.632 -0.448 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.584 -1.144 0.658 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.544 -1.707 -1.503 1.00 0.00 C ATOM 0 H LEU A 28 -3.653 1.142 0.770 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.220 0.581 2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.149 -1.024 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.304 0.145 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 28 0.158 0.221 -0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.531 -1.469 0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.767 -0.346 1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.107 -1.984 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.419 -2.025 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.050 -2.561 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.157 -1.306 -2.310 1.00 0.00 H new ATOM 382 N ILE A 29 -1.037 2.744 -0.407 1.00 0.00 N ATOM 383 CA ILE A 29 -0.217 3.808 -0.973 1.00 0.00 C ATOM 384 C ILE A 29 0.312 4.734 0.116 1.00 0.00 C ATOM 385 O ILE A 29 1.493 5.082 0.131 1.00 0.00 O ATOM 386 CB ILE A 29 -1.007 4.642 -2.000 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.519 3.746 -3.130 1.00 0.00 C ATOM 388 CG2 ILE A 29 -0.138 5.760 -2.556 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.595 4.394 -3.974 1.00 0.00 C ATOM 0 H ILE A 29 -1.920 2.587 -0.893 1.00 0.00 H new ATOM 0 HA ILE A 29 0.622 3.326 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.865 5.091 -1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.682 3.470 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.911 2.823 -2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.710 6.340 -3.280 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.183 6.410 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.737 5.332 -3.045 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.911 3.702 -4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.449 4.645 -3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.201 5.302 -4.431 1.00 0.00 H new ATOM 401 N VAL A 30 -0.569 5.129 1.030 1.00 0.00 N ATOM 402 CA VAL A 30 -0.191 6.012 2.126 1.00 0.00 C ATOM 403 C VAL A 30 0.848 5.355 3.028 1.00 0.00 C ATOM 404 O VAL A 30 1.726 6.025 3.572 1.00 0.00 O ATOM 405 CB VAL A 30 -1.414 6.409 2.975 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.992 7.297 4.136 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.457 7.104 2.113 1.00 0.00 C ATOM 0 H VAL A 30 -1.550 4.851 1.033 1.00 0.00 H new ATOM 0 HA VAL A 30 0.237 6.908 1.677 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.860 5.503 3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.869 7.567 4.725 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.283 6.760 4.766 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.521 8.201 3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.314 7.378 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.025 8.003 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.781 6.431 1.319 1.00 0.00 H new ATOM 417 N HIS A 31 0.743 4.039 3.181 1.00 0.00 N ATOM 418 CA HIS A 31 1.675 3.290 4.016 1.00 0.00 C ATOM 419 C HIS A 31 3.031 3.153 3.330 1.00 0.00 C ATOM 420 O HIS A 31 4.057 3.553 3.879 1.00 0.00 O ATOM 421 CB HIS A 31 1.109 1.905 4.332 1.00 0.00 C ATOM 422 CG HIS A 31 2.161 0.885 4.642 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.690 0.708 5.903 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.781 -0.018 3.846 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.591 -0.257 5.869 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.665 -0.715 4.632 1.00 0.00 N ATOM 0 H HIS A 31 0.022 3.469 2.738 1.00 0.00 H new ATOM 0 HA HIS A 31 1.813 3.840 4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.430 1.984 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.519 1.560 3.483 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.427 1.240 6.733 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.612 -0.163 2.789 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.169 -0.611 6.710 1.00 0.00 H new ATOM 434 N GLN A 32 3.026 2.586 2.128 1.00 0.00 N ATOM 435 CA GLN A 32 4.256 2.396 1.368 1.00 0.00 C ATOM 436 C GLN A 32 5.219 3.557 1.592 1.00 0.00 C ATOM 437 O GLN A 32 6.389 3.353 1.915 1.00 0.00 O ATOM 438 CB GLN A 32 3.943 2.257 -0.123 1.00 0.00 C ATOM 439 CG GLN A 32 3.605 0.837 -0.544 1.00 0.00 C ATOM 440 CD GLN A 32 3.739 0.623 -2.039 1.00 0.00 C ATOM 441 OE1 GLN A 32 4.474 1.342 -2.717 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.027 -0.368 -2.562 1.00 0.00 N ATOM 0 H GLN A 32 2.184 2.250 1.660 1.00 0.00 H new ATOM 0 HA GLN A 32 4.732 1.480 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.106 2.910 -0.372 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.801 2.604 -0.700 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.261 0.141 -0.021 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.585 0.604 -0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.431 -0.939 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.076 -0.558 -3.563 1.00 0.00 H new ATOM 451 N ARG A 33 4.719 4.776 1.418 1.00 0.00 N ATOM 452 CA ARG A 33 5.535 5.970 1.600 1.00 0.00 C ATOM 453 C ARG A 33 6.448 5.825 2.814 1.00 0.00 C ATOM 454 O ARG A 33 7.638 6.136 2.751 1.00 0.00 O ATOM 455 CB ARG A 33 4.644 7.203 1.763 1.00 0.00 C ATOM 456 CG ARG A 33 3.328 7.107 1.009 1.00 0.00 C ATOM 457 CD ARG A 33 2.834 8.478 0.573 1.00 0.00 C ATOM 458 NE ARG A 33 1.768 8.385 -0.421 1.00 0.00 N ATOM 459 CZ ARG A 33 1.073 9.432 -0.852 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.329 10.643 -0.379 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.118 9.267 -1.759 1.00 0.00 N ATOM 0 H ARG A 33 3.752 4.963 1.151 1.00 0.00 H new ATOM 0 HA ARG A 33 6.156 6.094 0.713 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.436 7.353 2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.188 8.082 1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.454 6.469 0.134 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.578 6.633 1.643 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.472 9.026 1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.666 9.049 0.160 1.00 0.00 H new ATOM 0 HE ARG A 33 1.545 7.467 -0.805 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.062 10.774 0.318 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.793 11.444 -0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.082 8.336 -2.125 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.416 10.071 -2.090 1.00 0.00 H new ATOM 475 N THR A 34 5.883 5.351 3.920 1.00 0.00 N ATOM 476 CA THR A 34 6.644 5.166 5.149 1.00 0.00 C ATOM 477 C THR A 34 8.009 4.551 4.862 1.00 0.00 C ATOM 478 O THR A 34 9.015 4.946 5.452 1.00 0.00 O ATOM 479 CB THR A 34 5.889 4.270 6.148 1.00 0.00 C ATOM 480 OG1 THR A 34 5.741 2.952 5.609 1.00 0.00 O ATOM 481 CG2 THR A 34 4.519 4.850 6.467 1.00 0.00 C ATOM 0 H THR A 34 4.900 5.088 3.990 1.00 0.00 H new ATOM 0 HA THR A 34 6.779 6.154 5.590 1.00 0.00 H new ATOM 0 HB THR A 34 6.469 4.222 7.070 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.271 3.001 4.751 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.004 4.200 7.175 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.636 5.841 6.904 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.933 4.925 5.551 1.00 0.00 H new ATOM 489 N HIS A 35 8.037 3.582 3.953 1.00 0.00 N ATOM 490 CA HIS A 35 9.280 2.912 3.588 1.00 0.00 C ATOM 491 C HIS A 35 10.218 3.869 2.857 1.00 0.00 C ATOM 492 O HIS A 35 11.258 4.261 3.387 1.00 0.00 O ATOM 493 CB HIS A 35 8.989 1.695 2.709 1.00 0.00 C ATOM 494 CG HIS A 35 8.327 0.571 3.444 1.00 0.00 C ATOM 495 ND1 HIS A 35 8.865 -0.012 4.572 1.00 0.00 N ATOM 496 CD2 HIS A 35 7.162 -0.077 3.208 1.00 0.00 C ATOM 497 CE1 HIS A 35 8.061 -0.971 4.996 1.00 0.00 C ATOM 498 NE2 HIS A 35 7.020 -1.030 4.186 1.00 0.00 N ATOM 0 H HIS A 35 7.213 3.243 3.456 1.00 0.00 H new ATOM 0 HA HIS A 35 9.768 2.581 4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.352 2.000 1.879 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.924 1.336 2.278 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.746 0.255 5.011 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.472 0.119 2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.227 -1.600 5.858 1.00 0.00 H new ATOM 506 N THR A 36 9.844 4.240 1.637 1.00 0.00 N ATOM 507 CA THR A 36 10.652 5.149 0.833 1.00 0.00 C ATOM 508 C THR A 36 11.227 6.274 1.686 1.00 0.00 C ATOM 509 O THR A 36 10.529 7.229 2.024 1.00 0.00 O ATOM 510 CB THR A 36 9.832 5.761 -0.318 1.00 0.00 C ATOM 511 OG1 THR A 36 8.592 6.273 0.182 1.00 0.00 O ATOM 512 CG2 THR A 36 9.560 4.725 -1.399 1.00 0.00 C ATOM 0 H THR A 36 8.986 3.925 1.184 1.00 0.00 H new ATOM 0 HA THR A 36 11.468 4.560 0.415 1.00 0.00 H new ATOM 0 HB THR A 36 10.411 6.575 -0.754 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.587 6.220 1.161 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.979 5.180 -2.201 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.506 4.359 -1.798 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.000 3.893 -0.973 1.00 0.00 H new ATOM 520 N GLY A 37 12.506 6.155 2.031 1.00 0.00 N ATOM 521 CA GLY A 37 13.153 7.169 2.841 1.00 0.00 C ATOM 522 C GLY A 37 14.510 6.726 3.351 1.00 0.00 C ATOM 523 O GLY A 37 15.501 6.779 2.623 1.00 0.00 O ATOM 0 H GLY A 37 13.105 5.374 1.763 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.269 8.080 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.513 7.416 3.688 1.00 0.00 H new ATOM 527 N GLU A 38 14.556 6.288 4.605 1.00 0.00 N ATOM 528 CA GLU A 38 15.802 5.836 5.211 1.00 0.00 C ATOM 529 C GLU A 38 16.034 4.353 4.938 1.00 0.00 C ATOM 530 O GLU A 38 15.228 3.506 5.324 1.00 0.00 O ATOM 531 CB GLU A 38 15.784 6.092 6.720 1.00 0.00 C ATOM 532 CG GLU A 38 14.729 5.287 7.460 1.00 0.00 C ATOM 533 CD GLU A 38 14.505 5.782 8.876 1.00 0.00 C ATOM 534 OE1 GLU A 38 15.226 5.321 9.786 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.609 6.629 9.075 1.00 0.00 O ATOM 0 H GLU A 38 13.745 6.237 5.221 1.00 0.00 H new ATOM 0 HA GLU A 38 16.619 6.402 4.764 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.765 5.856 7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.611 7.153 6.898 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.789 5.334 6.910 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.030 4.240 7.488 1.00 0.00 H new ATOM 542 N LYS A 39 17.140 4.046 4.269 1.00 0.00 N ATOM 543 CA LYS A 39 17.481 2.667 3.944 1.00 0.00 C ATOM 544 C LYS A 39 18.989 2.448 4.007 1.00 0.00 C ATOM 545 O LYS A 39 19.756 3.018 3.230 1.00 0.00 O ATOM 546 CB LYS A 39 16.961 2.307 2.550 1.00 0.00 C ATOM 547 CG LYS A 39 16.821 0.812 2.320 1.00 0.00 C ATOM 548 CD LYS A 39 18.094 0.215 1.743 1.00 0.00 C ATOM 549 CE LYS A 39 17.803 -1.035 0.926 1.00 0.00 C ATOM 550 NZ LYS A 39 17.241 -0.704 -0.413 1.00 0.00 N ATOM 0 H LYS A 39 17.816 4.735 3.941 1.00 0.00 H new ATOM 0 HA LYS A 39 17.007 2.019 4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.991 2.782 2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.637 2.719 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.581 0.319 3.262 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.989 0.624 1.641 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.591 0.954 1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.782 -0.030 2.552 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.721 -1.610 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.101 -1.668 1.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.624 -1.478 -0.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.689 0.175 -0.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.017 -0.578 -1.094 1.00 0.00 H new ATOM 564 N PRO A 40 19.427 1.604 4.952 1.00 0.00 N ATOM 565 CA PRO A 40 20.846 1.290 5.138 1.00 0.00 C ATOM 566 C PRO A 40 21.410 0.455 3.993 1.00 0.00 C ATOM 567 O PRO A 40 22.443 0.794 3.415 1.00 0.00 O ATOM 568 CB PRO A 40 20.865 0.489 6.442 1.00 0.00 C ATOM 569 CG PRO A 40 19.504 -0.107 6.541 1.00 0.00 C ATOM 570 CD PRO A 40 18.569 0.889 5.913 1.00 0.00 C ATOM 0 HA PRO A 40 21.461 2.189 5.165 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.634 -0.283 6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.080 1.130 7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.459 -1.065 6.023 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.234 -0.294 7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.733 0.397 5.416 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.146 1.566 6.655 1.00 0.00 H new ATOM 578 N SER A 41 20.725 -0.637 3.670 1.00 0.00 N ATOM 579 CA SER A 41 21.159 -1.522 2.595 1.00 0.00 C ATOM 580 C SER A 41 20.135 -2.627 2.354 1.00 0.00 C ATOM 581 O SER A 41 19.299 -2.911 3.210 1.00 0.00 O ATOM 582 CB SER A 41 22.520 -2.136 2.930 1.00 0.00 C ATOM 583 OG SER A 41 22.869 -3.142 1.996 1.00 0.00 O ATOM 0 H SER A 41 19.867 -0.930 4.137 1.00 0.00 H new ATOM 0 HA SER A 41 21.250 -0.930 1.684 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.283 -1.358 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.494 -2.560 3.934 1.00 0.00 H new ATOM 0 HG SER A 41 23.743 -3.517 2.231 1.00 0.00 H new ATOM 589 N GLY A 42 20.209 -3.248 1.181 1.00 0.00 N ATOM 590 CA GLY A 42 19.284 -4.315 0.847 1.00 0.00 C ATOM 591 C GLY A 42 19.769 -5.161 -0.314 1.00 0.00 C ATOM 592 O GLY A 42 20.812 -4.894 -0.911 1.00 0.00 O ATOM 0 H GLY A 42 20.893 -3.031 0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.138 -4.951 1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.313 -3.886 0.599 1.00 0.00 H new ATOM 596 N PRO A 43 19.001 -6.209 -0.649 1.00 0.00 N ATOM 597 CA PRO A 43 19.339 -7.118 -1.748 1.00 0.00 C ATOM 598 C PRO A 43 19.200 -6.454 -3.114 1.00 0.00 C ATOM 599 O PRO A 43 20.103 -6.530 -3.946 1.00 0.00 O ATOM 600 CB PRO A 43 18.321 -8.251 -1.597 1.00 0.00 C ATOM 601 CG PRO A 43 17.163 -7.628 -0.896 1.00 0.00 C ATOM 602 CD PRO A 43 17.744 -6.586 0.019 1.00 0.00 C ATOM 0 HA PRO A 43 20.376 -7.449 -1.698 1.00 0.00 H new ATOM 0 HB2 PRO A 43 18.028 -8.652 -2.567 1.00 0.00 H new ATOM 0 HB3 PRO A 43 18.733 -9.080 -1.021 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.471 -7.179 -1.609 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.601 -8.373 -0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 43 17.076 -5.732 0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.923 -6.983 1.018 1.00 0.00 H new ATOM 610 N SER A 44 18.062 -5.804 -3.337 1.00 0.00 N ATOM 611 CA SER A 44 17.803 -5.130 -4.604 1.00 0.00 C ATOM 612 C SER A 44 18.144 -6.037 -5.782 1.00 0.00 C ATOM 613 O SER A 44 18.734 -5.597 -6.768 1.00 0.00 O ATOM 614 CB SER A 44 18.613 -3.835 -4.691 1.00 0.00 C ATOM 615 OG SER A 44 17.979 -2.893 -5.539 1.00 0.00 O ATOM 0 H SER A 44 17.305 -5.730 -2.657 1.00 0.00 H new ATOM 0 HA SER A 44 16.741 -4.890 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.732 -3.409 -3.695 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.613 -4.052 -5.067 1.00 0.00 H new ATOM 0 HG SER A 44 18.515 -2.074 -5.577 1.00 0.00 H new ATOM 621 N SER A 45 17.766 -7.307 -5.671 1.00 0.00 N ATOM 622 CA SER A 45 18.035 -8.279 -6.725 1.00 0.00 C ATOM 623 C SER A 45 17.635 -7.725 -8.089 1.00 0.00 C ATOM 624 O SER A 45 16.455 -7.520 -8.367 1.00 0.00 O ATOM 625 CB SER A 45 17.281 -9.581 -6.450 1.00 0.00 C ATOM 626 OG SER A 45 15.880 -9.372 -6.460 1.00 0.00 O ATOM 0 H SER A 45 17.273 -7.687 -4.863 1.00 0.00 H new ATOM 0 HA SER A 45 19.106 -8.482 -6.734 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.546 -10.324 -7.202 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.585 -9.983 -5.484 1.00 0.00 H new ATOM 0 HG SER A 45 15.659 -8.665 -7.101 1.00 0.00 H new ATOM 632 N GLY A 46 18.631 -7.484 -8.937 1.00 0.00 N ATOM 633 CA GLY A 46 18.364 -6.956 -10.263 1.00 0.00 C ATOM 634 C GLY A 46 18.123 -8.049 -11.285 1.00 0.00 C ATOM 635 O GLY A 46 17.465 -7.792 -12.292 1.00 0.00 O ATOM 0 H GLY A 46 19.617 -7.645 -8.730 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.492 -6.303 -10.222 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.207 -6.343 -10.583 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 5.271 -1.749 4.002 1.00 0.00 ZN