USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 300 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+ 135:sc= 0.0228 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -56:sc= 0.206 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 37:sc= 0.838 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.934 K(o=-0.93,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.0953 (180deg=-0.801) USER MOD Single : A 16 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.7!) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0554 (180deg=-0.378) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -53:sc= 0.313 USER MOD Single : A 24 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00561 USER MOD Single : A 27 HIS : no HD1:sc= -1.84! C(o=-1.8!,f=-3!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 39 ASN : amide:sc= -5.66! C(o=-5.7!,f=-9!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.139 -28.163 20.371 1.00 0.00 N ATOM 2 CA GLY A 1 0.915 -27.393 20.257 1.00 0.00 C ATOM 3 C GLY A 1 1.027 -26.275 19.239 1.00 0.00 C ATOM 4 O GLY A 1 2.101 -25.704 19.050 1.00 0.00 O ATOM 0 H1 GLY A 1 2.359 -28.319 21.375 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.017 -29.080 19.897 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.920 -27.642 19.923 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.097 -28.056 19.976 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.663 -26.971 21.230 1.00 0.00 H new ATOM 8 N SER A 2 -0.085 -25.962 18.581 1.00 0.00 N ATOM 9 CA SER A 2 -0.106 -24.908 17.573 1.00 0.00 C ATOM 10 C SER A 2 -1.383 -24.080 17.680 1.00 0.00 C ATOM 11 O SER A 2 -2.489 -24.608 17.569 1.00 0.00 O ATOM 12 CB SER A 2 0.009 -25.512 16.172 1.00 0.00 C ATOM 13 OG SER A 2 1.179 -26.302 16.051 1.00 0.00 O ATOM 0 H SER A 2 -0.983 -26.423 18.728 1.00 0.00 H new ATOM 0 HA SER A 2 0.747 -24.252 17.749 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.869 -26.123 15.963 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.027 -24.714 15.429 1.00 0.00 H new ATOM 0 HG SER A 2 1.228 -26.678 15.147 1.00 0.00 H new ATOM 19 N SER A 3 -1.220 -22.779 17.895 1.00 0.00 N ATOM 20 CA SER A 3 -2.358 -21.876 18.021 1.00 0.00 C ATOM 21 C SER A 3 -2.461 -20.959 16.807 1.00 0.00 C ATOM 22 O SER A 3 -1.671 -20.029 16.648 1.00 0.00 O ATOM 23 CB SER A 3 -2.236 -21.041 19.297 1.00 0.00 C ATOM 24 OG SER A 3 -2.844 -21.696 20.396 1.00 0.00 O ATOM 0 H SER A 3 -0.311 -22.326 17.986 1.00 0.00 H new ATOM 0 HA SER A 3 -3.264 -22.479 18.076 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.184 -20.857 19.516 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.704 -20.069 19.145 1.00 0.00 H new ATOM 0 HG SER A 3 -2.751 -21.142 21.199 1.00 0.00 H new ATOM 30 N GLY A 4 -3.442 -21.228 15.950 1.00 0.00 N ATOM 31 CA GLY A 4 -3.631 -20.419 14.760 1.00 0.00 C ATOM 32 C GLY A 4 -3.584 -18.933 15.057 1.00 0.00 C ATOM 33 O GLY A 4 -2.562 -18.282 14.840 1.00 0.00 O ATOM 0 H GLY A 4 -4.109 -21.992 16.059 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.860 -20.665 14.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.590 -20.666 14.305 1.00 0.00 H new ATOM 37 N SER A 5 -4.694 -18.394 15.551 1.00 0.00 N ATOM 38 CA SER A 5 -4.778 -16.974 15.872 1.00 0.00 C ATOM 39 C SER A 5 -4.322 -16.123 14.691 1.00 0.00 C ATOM 40 O SER A 5 -3.587 -15.149 14.860 1.00 0.00 O ATOM 41 CB SER A 5 -3.926 -16.657 17.103 1.00 0.00 C ATOM 42 OG SER A 5 -4.219 -15.365 17.606 1.00 0.00 O ATOM 0 H SER A 5 -5.548 -18.920 15.738 1.00 0.00 H new ATOM 0 HA SER A 5 -5.819 -16.736 16.089 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.108 -17.402 17.877 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.869 -16.719 16.844 1.00 0.00 H new ATOM 0 HG SER A 5 -4.085 -14.700 16.898 1.00 0.00 H new ATOM 48 N SER A 6 -4.763 -16.497 13.494 1.00 0.00 N ATOM 49 CA SER A 6 -4.399 -15.771 12.283 1.00 0.00 C ATOM 50 C SER A 6 -5.544 -14.874 11.822 1.00 0.00 C ATOM 51 O SER A 6 -6.677 -15.009 12.282 1.00 0.00 O ATOM 52 CB SER A 6 -4.022 -16.750 11.170 1.00 0.00 C ATOM 53 OG SER A 6 -2.781 -17.377 11.441 1.00 0.00 O ATOM 0 H SER A 6 -5.373 -17.299 13.337 1.00 0.00 H new ATOM 0 HA SER A 6 -3.538 -15.142 12.511 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.800 -17.506 11.068 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.965 -16.220 10.219 1.00 0.00 H new ATOM 0 HG SER A 6 -2.564 -17.999 10.716 1.00 0.00 H new ATOM 59 N GLY A 7 -5.238 -13.958 10.908 1.00 0.00 N ATOM 60 CA GLY A 7 -6.251 -13.052 10.399 1.00 0.00 C ATOM 61 C GLY A 7 -6.343 -13.077 8.886 1.00 0.00 C ATOM 62 O GLY A 7 -5.326 -13.143 8.195 1.00 0.00 O ATOM 0 H GLY A 7 -4.307 -13.827 10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.219 -13.319 10.823 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.026 -12.038 10.730 1.00 0.00 H new ATOM 66 N THR A 8 -7.567 -13.025 8.369 1.00 0.00 N ATOM 67 CA THR A 8 -7.788 -13.045 6.928 1.00 0.00 C ATOM 68 C THR A 8 -7.191 -11.811 6.263 1.00 0.00 C ATOM 69 O THR A 8 -7.687 -10.697 6.435 1.00 0.00 O ATOM 70 CB THR A 8 -9.290 -13.119 6.592 1.00 0.00 C ATOM 71 OG1 THR A 8 -9.971 -11.985 7.140 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.904 -14.399 7.139 1.00 0.00 C ATOM 0 H THR A 8 -8.420 -12.969 8.926 1.00 0.00 H new ATOM 0 HA THR A 8 -7.292 -13.937 6.544 1.00 0.00 H new ATOM 0 HB THR A 8 -9.398 -13.118 5.507 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.398 -11.193 7.069 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.965 -14.429 6.890 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.403 -15.260 6.698 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.785 -14.426 8.222 1.00 0.00 H new ATOM 80 N LYS A 9 -6.122 -12.015 5.500 1.00 0.00 N ATOM 81 CA LYS A 9 -5.456 -10.919 4.805 1.00 0.00 C ATOM 82 C LYS A 9 -5.900 -10.849 3.348 1.00 0.00 C ATOM 83 O LYS A 9 -5.076 -10.706 2.445 1.00 0.00 O ATOM 84 CB LYS A 9 -3.937 -11.089 4.880 1.00 0.00 C ATOM 85 CG LYS A 9 -3.444 -12.406 4.308 1.00 0.00 C ATOM 86 CD LYS A 9 -2.021 -12.291 3.788 1.00 0.00 C ATOM 87 CE LYS A 9 -1.005 -12.398 4.915 1.00 0.00 C ATOM 88 NZ LYS A 9 0.280 -11.730 4.569 1.00 0.00 N ATOM 0 H LYS A 9 -5.698 -12.930 5.347 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.736 -9.987 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.461 -10.268 4.343 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.622 -11.014 5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.490 -13.177 5.077 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.103 -12.722 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.836 -13.076 3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.896 -11.338 3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.416 -11.948 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.819 -13.449 5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.945 -11.825 5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.686 -12.176 3.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.108 -10.722 4.381 1.00 0.00 H new ATOM 102 N GLU A 10 -7.207 -10.950 3.126 1.00 0.00 N ATOM 103 CA GLU A 10 -7.759 -10.898 1.777 1.00 0.00 C ATOM 104 C GLU A 10 -8.577 -9.626 1.573 1.00 0.00 C ATOM 105 O GLU A 10 -9.787 -9.682 1.350 1.00 0.00 O ATOM 106 CB GLU A 10 -8.630 -12.127 1.511 1.00 0.00 C ATOM 107 CG GLU A 10 -7.841 -13.420 1.399 1.00 0.00 C ATOM 108 CD GLU A 10 -8.716 -14.611 1.059 1.00 0.00 C ATOM 109 OE1 GLU A 10 -9.471 -14.529 0.068 1.00 0.00 O ATOM 110 OE2 GLU A 10 -8.646 -15.625 1.785 1.00 0.00 O ATOM 0 H GLU A 10 -7.903 -11.068 3.862 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.928 -10.892 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.360 -12.225 2.315 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.190 -11.972 0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.074 -13.308 0.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.326 -13.610 2.341 1.00 0.00 H new ATOM 117 N HIS A 11 -7.909 -8.480 1.653 1.00 0.00 N ATOM 118 CA HIS A 11 -8.574 -7.193 1.477 1.00 0.00 C ATOM 119 C HIS A 11 -8.211 -6.574 0.131 1.00 0.00 C ATOM 120 O HIS A 11 -7.086 -6.696 -0.353 1.00 0.00 O ATOM 121 CB HIS A 11 -8.193 -6.240 2.610 1.00 0.00 C ATOM 122 CG HIS A 11 -8.287 -6.859 3.971 1.00 0.00 C ATOM 123 ND1 HIS A 11 -7.719 -6.297 5.094 1.00 0.00 N ATOM 124 CD2 HIS A 11 -8.891 -7.997 4.386 1.00 0.00 C ATOM 125 CE1 HIS A 11 -7.966 -7.063 6.141 1.00 0.00 C ATOM 126 NE2 HIS A 11 -8.676 -8.102 5.738 1.00 0.00 N ATOM 0 H HIS A 11 -6.908 -8.416 1.838 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.651 -7.361 1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.174 -5.887 2.450 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.843 -5.366 2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.440 -8.693 3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.643 -6.873 7.154 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.010 -8.859 6.334 1.00 0.00 H new ATOM 134 N PRO A 12 -9.185 -5.892 -0.489 1.00 0.00 N ATOM 135 CA PRO A 12 -8.992 -5.240 -1.788 1.00 0.00 C ATOM 136 C PRO A 12 -8.069 -4.029 -1.697 1.00 0.00 C ATOM 137 O PRO A 12 -7.691 -3.446 -2.714 1.00 0.00 O ATOM 138 CB PRO A 12 -10.406 -4.805 -2.181 1.00 0.00 C ATOM 139 CG PRO A 12 -11.132 -4.664 -0.887 1.00 0.00 C ATOM 140 CD PRO A 12 -10.551 -5.705 0.030 1.00 0.00 C ATOM 0 HA PRO A 12 -8.519 -5.905 -2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.392 -3.865 -2.732 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.883 -5.544 -2.824 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.002 -3.664 -0.474 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.203 -4.817 -1.022 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.545 -5.369 1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.123 -6.632 -0.001 1.00 0.00 H new ATOM 148 N PHE A 13 -7.708 -3.657 -0.474 1.00 0.00 N ATOM 149 CA PHE A 13 -6.829 -2.515 -0.250 1.00 0.00 C ATOM 150 C PHE A 13 -5.569 -2.937 0.501 1.00 0.00 C ATOM 151 O PHE A 13 -5.618 -3.254 1.690 1.00 0.00 O ATOM 152 CB PHE A 13 -7.562 -1.425 0.533 1.00 0.00 C ATOM 153 CG PHE A 13 -8.845 -0.983 -0.112 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.831 -0.086 -1.167 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.064 -1.465 0.337 1.00 0.00 C ATOM 156 CE1 PHE A 13 -10.010 0.323 -1.762 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.246 -1.060 -0.254 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.218 -0.166 -1.306 1.00 0.00 C ATOM 0 H PHE A 13 -8.010 -4.130 0.378 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.536 -2.119 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.777 -1.792 1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.904 -0.563 0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.889 0.298 -1.529 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.091 -2.166 1.159 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.986 1.024 -2.583 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.190 -1.442 0.106 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.140 0.150 -1.771 1.00 0.00 H new ATOM 168 N LYS A 14 -4.441 -2.939 -0.202 1.00 0.00 N ATOM 169 CA LYS A 14 -3.168 -3.321 0.397 1.00 0.00 C ATOM 170 C LYS A 14 -2.135 -2.211 0.232 1.00 0.00 C ATOM 171 O LYS A 14 -1.864 -1.761 -0.882 1.00 0.00 O ATOM 172 CB LYS A 14 -2.649 -4.613 -0.239 1.00 0.00 C ATOM 173 CG LYS A 14 -1.381 -5.143 0.407 1.00 0.00 C ATOM 174 CD LYS A 14 -0.521 -5.899 -0.591 1.00 0.00 C ATOM 175 CE LYS A 14 0.435 -4.969 -1.322 1.00 0.00 C ATOM 176 NZ LYS A 14 -0.170 -4.420 -2.568 1.00 0.00 N ATOM 0 H LYS A 14 -4.383 -2.680 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.331 -3.487 1.462 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.425 -5.376 -0.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.461 -4.436 -1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.811 -4.314 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.642 -5.801 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.047 -6.671 -0.072 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.161 -6.406 -1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.718 -4.148 -0.663 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.349 -5.509 -1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.585 -4.144 -3.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.770 -5.145 -3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.748 -3.587 -2.336 1.00 0.00 H new ATOM 190 N CYS A 15 -1.560 -1.774 1.347 1.00 0.00 N ATOM 191 CA CYS A 15 -0.555 -0.718 1.327 1.00 0.00 C ATOM 192 C CYS A 15 0.684 -1.160 0.555 1.00 0.00 C ATOM 193 O CYS A 15 1.313 -2.162 0.893 1.00 0.00 O ATOM 194 CB CYS A 15 -0.168 -0.326 2.755 1.00 0.00 C ATOM 195 SG CYS A 15 0.908 1.140 2.858 1.00 0.00 S ATOM 0 H CYS A 15 -1.773 -2.135 2.277 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.984 0.148 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.076 -0.138 3.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.338 -1.168 3.227 1.00 0.00 H new ATOM 200 N ASN A 16 1.029 -0.405 -0.482 1.00 0.00 N ATOM 201 CA ASN A 16 2.193 -0.719 -1.303 1.00 0.00 C ATOM 202 C ASN A 16 3.472 -0.198 -0.655 1.00 0.00 C ATOM 203 O ASN A 16 4.576 -0.564 -1.055 1.00 0.00 O ATOM 204 CB ASN A 16 2.035 -0.118 -2.701 1.00 0.00 C ATOM 205 CG ASN A 16 0.675 -0.408 -3.305 1.00 0.00 C ATOM 206 OD1 ASN A 16 -0.350 0.057 -2.807 1.00 0.00 O ATOM 207 ND2 ASN A 16 0.660 -1.183 -4.384 1.00 0.00 N ATOM 0 H ASN A 16 0.519 0.429 -0.774 1.00 0.00 H new ATOM 0 HA ASN A 16 2.265 -1.803 -1.387 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.184 0.961 -2.649 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.812 -0.516 -3.354 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.226 -1.414 -4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.534 -1.547 -4.763 1.00 0.00 H new ATOM 214 N GLU A 17 3.314 0.659 0.350 1.00 0.00 N ATOM 215 CA GLU A 17 4.456 1.230 1.053 1.00 0.00 C ATOM 216 C GLU A 17 5.083 0.206 1.995 1.00 0.00 C ATOM 217 O GLU A 17 6.306 0.130 2.122 1.00 0.00 O ATOM 218 CB GLU A 17 4.029 2.470 1.842 1.00 0.00 C ATOM 219 CG GLU A 17 3.134 3.414 1.056 1.00 0.00 C ATOM 220 CD GLU A 17 3.202 4.841 1.563 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.302 5.432 1.524 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.157 5.367 2.000 1.00 0.00 O ATOM 0 H GLU A 17 2.407 0.972 0.695 1.00 0.00 H new ATOM 0 HA GLU A 17 5.200 1.518 0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.506 2.154 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.920 3.010 2.163 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.423 3.392 0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.104 3.062 1.111 1.00 0.00 H new ATOM 229 N CYS A 18 4.238 -0.580 2.652 1.00 0.00 N ATOM 230 CA CYS A 18 4.706 -1.599 3.583 1.00 0.00 C ATOM 231 C CYS A 18 4.184 -2.978 3.189 1.00 0.00 C ATOM 232 O CYS A 18 4.929 -3.956 3.181 1.00 0.00 O ATOM 233 CB CYS A 18 4.262 -1.262 5.008 1.00 0.00 C ATOM 234 SG CYS A 18 2.461 -1.063 5.198 1.00 0.00 S ATOM 0 H CYS A 18 3.224 -0.531 2.557 1.00 0.00 H new ATOM 0 HA CYS A 18 5.795 -1.617 3.544 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.603 -2.050 5.679 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.754 -0.341 5.322 1.00 0.00 H new ATOM 239 N GLY A 19 2.897 -3.046 2.861 1.00 0.00 N ATOM 240 CA GLY A 19 2.297 -4.308 2.470 1.00 0.00 C ATOM 241 C GLY A 19 1.086 -4.659 3.311 1.00 0.00 C ATOM 242 O GLY A 19 0.583 -5.781 3.250 1.00 0.00 O ATOM 0 H GLY A 19 2.260 -2.250 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.005 -4.258 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.039 -5.102 2.557 1.00 0.00 H new ATOM 246 N LYS A 20 0.618 -3.699 4.101 1.00 0.00 N ATOM 247 CA LYS A 20 -0.541 -3.912 4.960 1.00 0.00 C ATOM 248 C LYS A 20 -1.802 -4.128 4.128 1.00 0.00 C ATOM 249 O LYS A 20 -1.753 -4.140 2.898 1.00 0.00 O ATOM 250 CB LYS A 20 -0.734 -2.717 5.896 1.00 0.00 C ATOM 251 CG LYS A 20 0.010 -2.850 7.213 1.00 0.00 C ATOM 252 CD LYS A 20 -0.684 -2.082 8.326 1.00 0.00 C ATOM 253 CE LYS A 20 -0.062 -2.381 9.681 1.00 0.00 C ATOM 254 NZ LYS A 20 -0.258 -3.802 10.080 1.00 0.00 N ATOM 0 H LYS A 20 1.024 -2.765 4.164 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.361 -4.807 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.400 -1.812 5.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.798 -2.594 6.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.082 -3.903 7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.029 -2.481 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.623 -1.013 8.124 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.742 -2.343 8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.004 -2.157 9.649 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.502 -1.728 10.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.104 -3.899 11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.227 -4.098 9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.420 -4.403 9.569 1.00 0.00 H new ATOM 268 N THR A 21 -2.932 -4.298 4.808 1.00 0.00 N ATOM 269 CA THR A 21 -4.205 -4.513 4.132 1.00 0.00 C ATOM 270 C THR A 21 -5.368 -4.000 4.974 1.00 0.00 C ATOM 271 O THR A 21 -5.345 -4.087 6.202 1.00 0.00 O ATOM 272 CB THR A 21 -4.431 -6.005 3.821 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.284 -6.782 5.015 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.447 -6.493 2.769 1.00 0.00 C ATOM 0 H THR A 21 -2.991 -4.291 5.826 1.00 0.00 H new ATOM 0 HA THR A 21 -4.164 -3.956 3.196 1.00 0.00 H new ATOM 0 HB THR A 21 -5.443 -6.123 3.433 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.431 -7.729 4.809 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.626 -7.549 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.581 -5.919 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.361 3.134 1.00 0.00 H new ATOM 282 N PHE A 22 -6.385 -3.465 4.306 1.00 0.00 N ATOM 283 CA PHE A 22 -7.558 -2.937 4.994 1.00 0.00 C ATOM 284 C PHE A 22 -8.829 -3.228 4.202 1.00 0.00 C ATOM 285 O PHE A 22 -8.823 -3.217 2.971 1.00 0.00 O ATOM 286 CB PHE A 22 -7.412 -1.429 5.211 1.00 0.00 C ATOM 287 CG PHE A 22 -6.063 -1.026 5.732 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.942 -1.094 4.920 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.914 -0.578 7.035 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.700 -0.725 5.398 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.674 -0.206 7.518 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.565 -0.279 6.698 1.00 0.00 C ATOM 0 H PHE A 22 -6.421 -3.386 3.290 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.634 -3.431 5.963 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.597 -0.915 4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.178 -1.095 5.911 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.041 -1.440 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.778 -0.519 7.681 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.834 -0.785 4.755 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.572 0.141 8.536 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.595 0.012 7.073 1.00 0.00 H new ATOM 302 N SER A 23 -9.918 -3.489 4.918 1.00 0.00 N ATOM 303 CA SER A 23 -11.197 -3.788 4.283 1.00 0.00 C ATOM 304 C SER A 23 -11.950 -2.504 3.948 1.00 0.00 C ATOM 305 O SER A 23 -13.181 -2.481 3.923 1.00 0.00 O ATOM 306 CB SER A 23 -12.050 -4.669 5.197 1.00 0.00 C ATOM 307 OG SER A 23 -13.141 -5.232 4.489 1.00 0.00 O ATOM 0 H SER A 23 -9.941 -3.500 5.938 1.00 0.00 H new ATOM 0 HA SER A 23 -10.998 -4.325 3.355 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.435 -5.465 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.422 -4.078 6.034 1.00 0.00 H new ATOM 0 HG SER A 23 -13.641 -4.520 4.038 1.00 0.00 H new ATOM 313 N HIS A 24 -11.201 -1.436 3.691 1.00 0.00 N ATOM 314 CA HIS A 24 -11.797 -0.147 3.357 1.00 0.00 C ATOM 315 C HIS A 24 -10.724 0.858 2.947 1.00 0.00 C ATOM 316 O HIS A 24 -9.760 1.084 3.679 1.00 0.00 O ATOM 317 CB HIS A 24 -12.592 0.394 4.545 1.00 0.00 C ATOM 318 CG HIS A 24 -14.028 -0.033 4.550 1.00 0.00 C ATOM 319 ND1 HIS A 24 -14.655 -0.550 5.663 1.00 0.00 N ATOM 320 CD2 HIS A 24 -14.960 -0.016 3.568 1.00 0.00 C ATOM 321 CE1 HIS A 24 -15.911 -0.835 5.366 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.121 -0.519 4.101 1.00 0.00 N ATOM 0 H HIS A 24 -10.181 -1.438 3.708 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.473 -0.294 2.514 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.120 0.062 5.469 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.545 1.483 4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.817 0.329 2.555 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.641 -1.255 6.042 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.003 -0.631 3.601 1.00 0.00 H new ATOM 330 N SER A 25 -10.899 1.457 1.774 1.00 0.00 N ATOM 331 CA SER A 25 -9.943 2.434 1.265 1.00 0.00 C ATOM 332 C SER A 25 -9.679 3.525 2.298 1.00 0.00 C ATOM 333 O SER A 25 -8.553 4.000 2.441 1.00 0.00 O ATOM 334 CB SER A 25 -10.462 3.058 -0.032 1.00 0.00 C ATOM 335 OG SER A 25 -11.560 3.918 0.220 1.00 0.00 O ATOM 0 H SER A 25 -11.693 1.283 1.158 1.00 0.00 H new ATOM 0 HA SER A 25 -9.005 1.917 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.661 3.617 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.764 2.271 -0.723 1.00 0.00 H new ATOM 0 HG SER A 25 -11.872 4.306 -0.624 1.00 0.00 H new ATOM 341 N ALA A 26 -10.726 3.916 3.016 1.00 0.00 N ATOM 342 CA ALA A 26 -10.609 4.949 4.038 1.00 0.00 C ATOM 343 C ALA A 26 -9.478 4.633 5.011 1.00 0.00 C ATOM 344 O ALA A 26 -8.715 5.518 5.401 1.00 0.00 O ATOM 345 CB ALA A 26 -11.924 5.103 4.787 1.00 0.00 C ATOM 0 H ALA A 26 -11.665 3.533 2.909 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.374 5.891 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.821 5.878 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.711 5.383 4.087 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.183 4.158 5.265 1.00 0.00 H new ATOM 351 N HIS A 27 -9.374 3.366 5.400 1.00 0.00 N ATOM 352 CA HIS A 27 -8.335 2.934 6.328 1.00 0.00 C ATOM 353 C HIS A 27 -6.959 3.005 5.674 1.00 0.00 C ATOM 354 O HIS A 27 -6.031 3.604 6.219 1.00 0.00 O ATOM 355 CB HIS A 27 -8.612 1.509 6.807 1.00 0.00 C ATOM 356 CG HIS A 27 -9.926 1.357 7.509 1.00 0.00 C ATOM 357 ND1 HIS A 27 -10.775 0.292 7.296 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.535 2.144 8.427 1.00 0.00 C ATOM 359 CE1 HIS A 27 -11.850 0.430 8.051 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.729 1.546 8.748 1.00 0.00 N ATOM 0 H HIS A 27 -9.996 2.621 5.087 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.345 3.607 7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.587 0.835 5.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.812 1.199 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.153 3.070 8.832 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.686 -0.253 8.092 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.411 1.905 9.416 1.00 0.00 H new ATOM 368 N LEU A 28 -6.833 2.390 4.503 1.00 0.00 N ATOM 369 CA LEU A 28 -5.569 2.383 3.774 1.00 0.00 C ATOM 370 C LEU A 28 -5.057 3.804 3.559 1.00 0.00 C ATOM 371 O LEU A 28 -3.958 4.150 3.994 1.00 0.00 O ATOM 372 CB LEU A 28 -5.739 1.681 2.426 1.00 0.00 C ATOM 373 CG LEU A 28 -4.583 1.838 1.437 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.288 1.322 2.044 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.892 1.111 0.136 1.00 0.00 C ATOM 0 H LEU A 28 -7.591 1.890 4.038 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.837 1.839 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.892 0.617 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.647 2.057 1.955 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.459 2.898 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.477 1.442 1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.059 1.887 2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.398 0.267 2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.059 1.233 -0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.043 0.051 0.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.796 1.528 -0.308 1.00 0.00 H new ATOM 387 N SER A 29 -5.861 4.623 2.889 1.00 0.00 N ATOM 388 CA SER A 29 -5.488 6.006 2.615 1.00 0.00 C ATOM 389 C SER A 29 -5.017 6.703 3.888 1.00 0.00 C ATOM 390 O SER A 29 -4.051 7.466 3.871 1.00 0.00 O ATOM 391 CB SER A 29 -6.670 6.765 2.011 1.00 0.00 C ATOM 392 OG SER A 29 -6.412 8.158 1.964 1.00 0.00 O ATOM 0 H SER A 29 -6.775 4.353 2.526 1.00 0.00 H new ATOM 0 HA SER A 29 -4.666 6.000 1.899 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.868 6.395 1.005 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.567 6.578 2.602 1.00 0.00 H new ATOM 0 HG SER A 29 -7.182 8.620 1.572 1.00 0.00 H new ATOM 398 N LYS A 30 -5.707 6.436 4.991 1.00 0.00 N ATOM 399 CA LYS A 30 -5.361 7.036 6.274 1.00 0.00 C ATOM 400 C LYS A 30 -4.054 6.460 6.809 1.00 0.00 C ATOM 401 O LYS A 30 -3.232 7.182 7.375 1.00 0.00 O ATOM 402 CB LYS A 30 -6.485 6.804 7.288 1.00 0.00 C ATOM 403 CG LYS A 30 -6.570 7.880 8.357 1.00 0.00 C ATOM 404 CD LYS A 30 -7.968 7.970 8.946 1.00 0.00 C ATOM 405 CE LYS A 30 -8.107 9.171 9.870 1.00 0.00 C ATOM 406 NZ LYS A 30 -9.531 9.557 10.067 1.00 0.00 N ATOM 0 H LYS A 30 -6.510 5.808 5.022 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.231 8.108 6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.436 6.754 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.336 5.837 7.768 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.853 7.665 9.149 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.292 8.843 7.929 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.699 8.042 8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.191 7.057 9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.656 8.941 10.835 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.556 10.015 9.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.583 10.379 10.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.955 9.801 9.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.052 8.761 10.487 1.00 0.00 H new ATOM 420 N HIS A 31 -3.866 5.157 6.624 1.00 0.00 N ATOM 421 CA HIS A 31 -2.657 4.486 7.087 1.00 0.00 C ATOM 422 C HIS A 31 -1.467 4.837 6.198 1.00 0.00 C ATOM 423 O HIS A 31 -0.317 4.585 6.558 1.00 0.00 O ATOM 424 CB HIS A 31 -2.864 2.971 7.105 1.00 0.00 C ATOM 425 CG HIS A 31 -1.592 2.191 6.986 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.843 1.801 8.076 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.937 1.725 5.896 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.218 1.132 7.662 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.184 1.071 6.343 1.00 0.00 N ATOM 0 H HIS A 31 -4.535 4.545 6.157 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.446 4.829 8.100 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.366 2.692 8.032 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.528 2.694 6.287 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.072 1.998 9.050 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.240 1.846 4.866 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.983 0.707 8.295 1.00 0.00 H new ATOM 437 N GLN A 32 -1.753 5.419 5.038 1.00 0.00 N ATOM 438 CA GLN A 32 -0.706 5.803 4.098 1.00 0.00 C ATOM 439 C GLN A 32 -0.023 7.093 4.541 1.00 0.00 C ATOM 440 O GLN A 32 1.181 7.267 4.353 1.00 0.00 O ATOM 441 CB GLN A 32 -1.289 5.977 2.695 1.00 0.00 C ATOM 442 CG GLN A 32 -1.573 4.662 1.987 1.00 0.00 C ATOM 443 CD GLN A 32 -1.618 4.809 0.479 1.00 0.00 C ATOM 444 OE1 GLN A 32 -2.179 5.771 -0.046 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.025 3.853 -0.227 1.00 0.00 N ATOM 0 H GLN A 32 -2.700 5.635 4.726 1.00 0.00 H new ATOM 0 HA GLN A 32 0.039 5.007 4.078 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.213 6.550 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.595 6.562 2.092 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.805 3.936 2.255 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.525 4.263 2.338 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.572 3.073 0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.023 3.898 -1.246 1.00 0.00 H new ATOM 454 N LEU A 33 -0.801 7.996 5.130 1.00 0.00 N ATOM 455 CA LEU A 33 -0.271 9.271 5.600 1.00 0.00 C ATOM 456 C LEU A 33 0.878 9.056 6.580 1.00 0.00 C ATOM 457 O LEU A 33 1.731 9.927 6.752 1.00 0.00 O ATOM 458 CB LEU A 33 -1.378 10.091 6.265 1.00 0.00 C ATOM 459 CG LEU A 33 -2.558 10.475 5.372 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.782 10.800 6.215 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.193 11.653 4.482 1.00 0.00 C ATOM 0 H LEU A 33 -1.800 7.868 5.293 1.00 0.00 H new ATOM 0 HA LEU A 33 0.110 9.818 4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.760 9.526 7.115 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.937 11.005 6.662 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.797 9.624 4.734 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.612 11.071 5.562 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.057 9.928 6.808 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.555 11.634 6.879 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -3.045 11.912 3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.926 12.509 5.102 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.346 11.384 3.851 1.00 0.00 H new ATOM 473 N ILE A 34 0.894 7.891 7.218 1.00 0.00 N ATOM 474 CA ILE A 34 1.940 7.561 8.178 1.00 0.00 C ATOM 475 C ILE A 34 3.282 7.363 7.482 1.00 0.00 C ATOM 476 O ILE A 34 4.340 7.564 8.081 1.00 0.00 O ATOM 477 CB ILE A 34 1.594 6.287 8.971 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.040 5.042 8.201 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.101 6.231 9.259 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.475 3.753 8.755 1.00 0.00 C ATOM 0 H ILE A 34 0.195 7.160 7.088 1.00 0.00 H new ATOM 0 HA ILE A 34 2.011 8.401 8.868 1.00 0.00 H new ATOM 0 HB ILE A 34 2.127 6.313 9.921 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.739 5.143 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.129 4.987 8.214 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.128 5.325 9.820 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.190 7.103 9.844 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.451 6.225 8.319 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.833 2.913 8.160 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.798 3.629 9.789 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.386 3.787 8.716 1.00 0.00 H new ATOM 492 N HIS A 35 3.233 6.971 6.213 1.00 0.00 N ATOM 493 CA HIS A 35 4.446 6.749 5.434 1.00 0.00 C ATOM 494 C HIS A 35 4.974 8.062 4.865 1.00 0.00 C ATOM 495 O HIS A 35 6.184 8.275 4.788 1.00 0.00 O ATOM 496 CB HIS A 35 4.175 5.761 4.299 1.00 0.00 C ATOM 497 CG HIS A 35 4.044 4.341 4.759 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.105 3.609 5.250 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.970 3.520 4.803 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.688 2.398 5.574 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.396 2.318 5.313 1.00 0.00 N ATOM 0 H HIS A 35 2.367 6.801 5.702 1.00 0.00 H new ATOM 0 HA HIS A 35 5.203 6.330 6.098 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.260 6.054 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.984 5.825 3.571 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.062 3.949 5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.964 3.764 4.494 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.300 1.608 5.983 1.00 0.00 H new ATOM 509 N ALA A 36 4.059 8.940 4.467 1.00 0.00 N ATOM 510 CA ALA A 36 4.432 10.233 3.906 1.00 0.00 C ATOM 511 C ALA A 36 5.338 11.004 4.861 1.00 0.00 C ATOM 512 O ALA A 36 4.915 11.406 5.944 1.00 0.00 O ATOM 513 CB ALA A 36 3.189 11.047 3.582 1.00 0.00 C ATOM 0 H ALA A 36 3.053 8.779 4.523 1.00 0.00 H new ATOM 0 HA ALA A 36 4.986 10.055 2.984 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.483 12.010 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.580 10.508 2.857 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.612 11.208 4.493 1.00 0.00 H new ATOM 519 N GLY A 37 6.586 11.206 4.451 1.00 0.00 N ATOM 520 CA GLY A 37 7.532 11.928 5.283 1.00 0.00 C ATOM 521 C GLY A 37 7.830 11.207 6.582 1.00 0.00 C ATOM 522 O GLY A 37 8.903 10.628 6.746 1.00 0.00 O ATOM 0 H GLY A 37 6.959 10.883 3.558 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.460 12.073 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.135 12.919 5.504 1.00 0.00 H new ATOM 526 N GLU A 38 6.877 11.244 7.509 1.00 0.00 N ATOM 527 CA GLU A 38 7.045 10.590 8.802 1.00 0.00 C ATOM 528 C GLU A 38 7.826 9.287 8.656 1.00 0.00 C ATOM 529 O GLU A 38 7.328 8.313 8.093 1.00 0.00 O ATOM 530 CB GLU A 38 5.682 10.312 9.439 1.00 0.00 C ATOM 531 CG GLU A 38 4.843 11.561 9.651 1.00 0.00 C ATOM 532 CD GLU A 38 3.450 11.249 10.162 1.00 0.00 C ATOM 533 OE1 GLU A 38 2.906 10.188 9.792 1.00 0.00 O ATOM 534 OE2 GLU A 38 2.905 12.066 10.933 1.00 0.00 O ATOM 0 H GLU A 38 5.982 11.719 7.389 1.00 0.00 H new ATOM 0 HA GLU A 38 7.610 11.261 9.449 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.130 9.617 8.807 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.833 9.819 10.399 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.348 12.217 10.360 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.767 12.107 8.711 1.00 0.00 H new ATOM 541 N ASN A 39 9.053 9.278 9.167 1.00 0.00 N ATOM 542 CA ASN A 39 9.903 8.096 9.092 1.00 0.00 C ATOM 543 C ASN A 39 11.180 8.292 9.904 1.00 0.00 C ATOM 544 O ASN A 39 11.772 9.372 9.925 1.00 0.00 O ATOM 545 CB ASN A 39 10.254 7.785 7.636 1.00 0.00 C ATOM 546 CG ASN A 39 11.094 6.530 7.498 1.00 0.00 C ATOM 547 OD1 ASN A 39 12.176 6.428 8.077 1.00 0.00 O ATOM 548 ND2 ASN A 39 10.599 5.568 6.729 1.00 0.00 N ATOM 0 H ASN A 39 9.480 10.076 9.637 1.00 0.00 H new ATOM 0 HA ASN A 39 9.351 7.255 9.513 1.00 0.00 H new ATOM 0 HB2 ASN A 39 9.335 7.669 7.061 1.00 0.00 H new ATOM 0 HB3 ASN A 39 10.794 8.629 7.207 1.00 0.00 H new ATOM 0 HD21 ASN A 39 11.120 4.701 6.599 1.00 0.00 H new ATOM 0 HD22 ASN A 39 9.698 5.696 6.268 1.00 0.00 H new ATOM 555 N PRO A 40 11.616 7.224 10.589 1.00 0.00 N ATOM 556 CA PRO A 40 12.827 7.254 11.414 1.00 0.00 C ATOM 557 C PRO A 40 14.097 7.358 10.576 1.00 0.00 C ATOM 558 O PRO A 40 14.079 7.107 9.371 1.00 0.00 O ATOM 559 CB PRO A 40 12.784 5.915 12.155 1.00 0.00 C ATOM 560 CG PRO A 40 11.977 5.022 11.277 1.00 0.00 C ATOM 561 CD PRO A 40 10.960 5.906 10.609 1.00 0.00 C ATOM 0 HA PRO A 40 12.850 8.122 12.073 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.786 5.516 12.311 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.327 6.021 13.139 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.608 4.526 10.539 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.491 4.239 11.858 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.725 5.559 9.603 1.00 0.00 H new ATOM 0 HD3 PRO A 40 10.023 5.932 11.165 1.00 0.00 H new ATOM 569 N SER A 41 15.198 7.728 11.221 1.00 0.00 N ATOM 570 CA SER A 41 16.477 7.868 10.534 1.00 0.00 C ATOM 571 C SER A 41 16.655 6.770 9.490 1.00 0.00 C ATOM 572 O SER A 41 16.789 7.047 8.299 1.00 0.00 O ATOM 573 CB SER A 41 17.628 7.823 11.541 1.00 0.00 C ATOM 574 OG SER A 41 18.813 8.365 10.984 1.00 0.00 O ATOM 0 H SER A 41 15.231 7.936 12.219 1.00 0.00 H new ATOM 0 HA SER A 41 16.486 8.833 10.026 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.354 8.381 12.436 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.805 6.793 11.850 1.00 0.00 H new ATOM 0 HG SER A 41 19.533 8.327 11.647 1.00 0.00 H new ATOM 580 N GLY A 42 16.657 5.522 9.948 1.00 0.00 N ATOM 581 CA GLY A 42 16.821 4.400 9.041 1.00 0.00 C ATOM 582 C GLY A 42 18.131 4.455 8.281 1.00 0.00 C ATOM 583 O GLY A 42 18.892 5.418 8.382 1.00 0.00 O ATOM 0 H GLY A 42 16.548 5.268 10.930 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.772 3.470 9.607 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.993 4.386 8.332 1.00 0.00 H new ATOM 587 N PRO A 43 18.410 3.402 7.499 1.00 0.00 N ATOM 588 CA PRO A 43 19.639 3.309 6.705 1.00 0.00 C ATOM 589 C PRO A 43 19.653 4.298 5.544 1.00 0.00 C ATOM 590 O PRO A 43 20.715 4.754 5.117 1.00 0.00 O ATOM 591 CB PRO A 43 19.615 1.871 6.181 1.00 0.00 C ATOM 592 CG PRO A 43 18.174 1.495 6.171 1.00 0.00 C ATOM 593 CD PRO A 43 17.549 2.219 7.331 1.00 0.00 C ATOM 0 HA PRO A 43 20.525 3.548 7.294 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.048 1.806 5.183 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.193 1.206 6.823 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.702 1.783 5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.051 0.417 6.272 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.517 2.500 7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.535 1.602 8.229 1.00 0.00 H new ATOM 601 N SER A 44 18.469 4.627 5.037 1.00 0.00 N ATOM 602 CA SER A 44 18.347 5.560 3.923 1.00 0.00 C ATOM 603 C SER A 44 18.598 6.993 4.385 1.00 0.00 C ATOM 604 O SER A 44 18.674 7.267 5.582 1.00 0.00 O ATOM 605 CB SER A 44 16.958 5.452 3.290 1.00 0.00 C ATOM 606 OG SER A 44 16.658 4.110 2.947 1.00 0.00 O ATOM 0 H SER A 44 17.581 4.261 5.380 1.00 0.00 H new ATOM 0 HA SER A 44 19.099 5.300 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.208 5.830 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.911 6.078 2.399 1.00 0.00 H new ATOM 0 HG SER A 44 15.765 4.067 2.546 1.00 0.00 H new ATOM 612 N SER A 45 18.725 7.903 3.424 1.00 0.00 N ATOM 613 CA SER A 45 18.971 9.307 3.730 1.00 0.00 C ATOM 614 C SER A 45 17.787 9.917 4.474 1.00 0.00 C ATOM 615 O SER A 45 17.918 10.365 5.613 1.00 0.00 O ATOM 616 CB SER A 45 19.239 10.092 2.445 1.00 0.00 C ATOM 617 OG SER A 45 19.906 11.311 2.721 1.00 0.00 O ATOM 0 H SER A 45 18.662 7.693 2.428 1.00 0.00 H new ATOM 0 HA SER A 45 19.850 9.364 4.372 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.843 9.489 1.766 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.297 10.297 1.937 1.00 0.00 H new ATOM 0 HG SER A 45 20.067 11.793 1.883 1.00 0.00 H new ATOM 623 N GLY A 46 16.629 9.930 3.821 1.00 0.00 N ATOM 624 CA GLY A 46 15.437 10.487 4.435 1.00 0.00 C ATOM 625 C GLY A 46 15.466 12.001 4.489 1.00 0.00 C ATOM 626 O GLY A 46 15.678 12.634 3.455 1.00 0.00 O ATOM 0 H GLY A 46 16.495 9.565 2.878 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.559 10.163 3.876 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.335 10.092 5.446 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.723 1.101 5.056 1.00 0.00 ZN