USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 29 HIS HE2 : A 29 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 200 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -94:sc= -0.0802 (180deg=-0.842) USER MOD Single : A 14 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.85) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -4.05! C(o=-4.1!,f=-8.5!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0399 USER MOD Single : A 25 CYS SG : rot -102:sc= 1.01 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 8:sc= 0.808 USER MOD Single : A 37 LYS NZ :NH3+ -119:sc= -1.67 (180deg=-3.03!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -0.11 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.866 -11.089 -21.340 1.00 0.00 N ATOM 2 CA GLY A 1 -19.134 -10.447 -20.265 1.00 0.00 C ATOM 3 C GLY A 1 -19.386 -11.100 -18.920 1.00 0.00 C ATOM 4 O GLY A 1 -20.261 -10.670 -18.168 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.660 -10.606 -22.237 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.578 -12.086 -21.409 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.886 -11.036 -21.145 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.067 -10.479 -20.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.418 -9.396 -20.214 1.00 0.00 H new ATOM 8 N SER A 2 -18.620 -12.142 -18.617 1.00 0.00 N ATOM 9 CA SER A 2 -18.768 -12.859 -17.356 1.00 0.00 C ATOM 10 C SER A 2 -17.908 -12.226 -16.266 1.00 0.00 C ATOM 11 O SER A 2 -17.145 -11.295 -16.525 1.00 0.00 O ATOM 12 CB SER A 2 -18.386 -14.330 -17.533 1.00 0.00 C ATOM 13 OG SER A 2 -19.188 -14.949 -18.524 1.00 0.00 O ATOM 0 H SER A 2 -17.890 -12.509 -19.228 1.00 0.00 H new ATOM 0 HA SER A 2 -19.813 -12.796 -17.052 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.335 -14.405 -17.812 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.503 -14.856 -16.585 1.00 0.00 H new ATOM 0 HG SER A 2 -18.923 -15.888 -18.620 1.00 0.00 H new ATOM 19 N SER A 3 -18.038 -12.738 -15.047 1.00 0.00 N ATOM 20 CA SER A 3 -17.276 -12.222 -13.916 1.00 0.00 C ATOM 21 C SER A 3 -16.706 -13.362 -13.078 1.00 0.00 C ATOM 22 O SER A 3 -17.417 -14.301 -12.721 1.00 0.00 O ATOM 23 CB SER A 3 -18.159 -11.326 -13.045 1.00 0.00 C ATOM 24 OG SER A 3 -17.381 -10.379 -12.333 1.00 0.00 O ATOM 0 H SER A 3 -18.664 -13.510 -14.817 1.00 0.00 H new ATOM 0 HA SER A 3 -16.447 -11.633 -14.308 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.885 -10.807 -13.671 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.724 -11.939 -12.343 1.00 0.00 H new ATOM 0 HG SER A 3 -17.969 -9.818 -11.786 1.00 0.00 H new ATOM 30 N GLY A 4 -15.417 -13.273 -12.766 1.00 0.00 N ATOM 31 CA GLY A 4 -14.772 -14.303 -11.973 1.00 0.00 C ATOM 32 C GLY A 4 -15.386 -14.442 -10.594 1.00 0.00 C ATOM 33 O GLY A 4 -16.109 -15.400 -10.322 1.00 0.00 O ATOM 0 H GLY A 4 -14.807 -12.505 -13.048 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.841 -15.257 -12.496 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.712 -14.070 -11.874 1.00 0.00 H new ATOM 37 N SER A 5 -15.095 -13.484 -9.720 1.00 0.00 N ATOM 38 CA SER A 5 -15.619 -13.506 -8.359 1.00 0.00 C ATOM 39 C SER A 5 -16.701 -12.446 -8.176 1.00 0.00 C ATOM 40 O SER A 5 -16.655 -11.383 -8.794 1.00 0.00 O ATOM 41 CB SER A 5 -14.491 -13.279 -7.352 1.00 0.00 C ATOM 42 OG SER A 5 -15.007 -13.040 -6.053 1.00 0.00 O ATOM 0 H SER A 5 -14.499 -12.683 -9.930 1.00 0.00 H new ATOM 0 HA SER A 5 -16.062 -14.486 -8.182 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.836 -14.150 -7.332 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.883 -12.431 -7.667 1.00 0.00 H new ATOM 0 HG SER A 5 -14.266 -12.900 -5.427 1.00 0.00 H new ATOM 48 N SER A 6 -17.675 -12.744 -7.322 1.00 0.00 N ATOM 49 CA SER A 6 -18.771 -11.819 -7.059 1.00 0.00 C ATOM 50 C SER A 6 -18.308 -10.666 -6.174 1.00 0.00 C ATOM 51 O SER A 6 -18.587 -9.501 -6.456 1.00 0.00 O ATOM 52 CB SER A 6 -19.937 -12.553 -6.393 1.00 0.00 C ATOM 53 OG SER A 6 -21.175 -11.952 -6.727 1.00 0.00 O ATOM 0 H SER A 6 -17.727 -13.619 -6.800 1.00 0.00 H new ATOM 0 HA SER A 6 -19.106 -11.410 -8.012 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.940 -13.597 -6.706 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.805 -12.545 -5.311 1.00 0.00 H new ATOM 0 HG SER A 6 -21.904 -12.440 -6.291 1.00 0.00 H new ATOM 59 N GLY A 7 -17.600 -11.000 -5.100 1.00 0.00 N ATOM 60 CA GLY A 7 -17.109 -9.982 -4.189 1.00 0.00 C ATOM 61 C GLY A 7 -15.854 -9.303 -4.699 1.00 0.00 C ATOM 62 O GLY A 7 -15.667 -9.153 -5.907 1.00 0.00 O ATOM 0 H GLY A 7 -17.357 -11.957 -4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.886 -9.233 -4.033 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.904 -10.435 -3.219 1.00 0.00 H new ATOM 66 N LYS A 8 -14.991 -8.889 -3.778 1.00 0.00 N ATOM 67 CA LYS A 8 -13.746 -8.221 -4.140 1.00 0.00 C ATOM 68 C LYS A 8 -12.645 -8.540 -3.134 1.00 0.00 C ATOM 69 O LYS A 8 -12.862 -8.488 -1.923 1.00 0.00 O ATOM 70 CB LYS A 8 -13.959 -6.707 -4.216 1.00 0.00 C ATOM 71 CG LYS A 8 -14.753 -6.265 -5.433 1.00 0.00 C ATOM 72 CD LYS A 8 -15.333 -4.873 -5.246 1.00 0.00 C ATOM 73 CE LYS A 8 -14.296 -3.796 -5.524 1.00 0.00 C ATOM 74 NZ LYS A 8 -14.892 -2.431 -5.494 1.00 0.00 N ATOM 0 H LYS A 8 -15.131 -9.004 -2.774 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.437 -8.588 -5.119 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.476 -6.376 -3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.988 -6.212 -4.227 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.109 -6.277 -6.312 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -15.560 -6.974 -5.619 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.185 -4.740 -5.913 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.706 -4.767 -4.227 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.498 -3.860 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.841 -3.972 -6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.153 -1.725 -5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.636 -2.361 -6.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.303 -2.252 -4.556 1.00 0.00 H new ATOM 88 N LYS A 9 -11.463 -8.869 -3.643 1.00 0.00 N ATOM 89 CA LYS A 9 -10.326 -9.194 -2.789 1.00 0.00 C ATOM 90 C LYS A 9 -9.869 -7.970 -2.002 1.00 0.00 C ATOM 91 O LYS A 9 -9.903 -6.840 -2.489 1.00 0.00 O ATOM 92 CB LYS A 9 -9.167 -9.732 -3.632 1.00 0.00 C ATOM 93 CG LYS A 9 -8.426 -10.886 -2.979 1.00 0.00 C ATOM 94 CD LYS A 9 -7.732 -11.759 -4.012 1.00 0.00 C ATOM 95 CE LYS A 9 -8.697 -12.753 -4.639 1.00 0.00 C ATOM 96 NZ LYS A 9 -9.182 -12.292 -5.970 1.00 0.00 N ATOM 0 H LYS A 9 -11.267 -8.918 -4.643 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.642 -9.962 -2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.552 -10.058 -4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.463 -8.923 -3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.689 -10.496 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.127 -11.490 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.299 -11.130 -4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.909 -12.297 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.204 -13.719 -4.747 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.548 -12.902 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.083 -11.785 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.478 -11.655 -6.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.324 -13.114 -6.591 1.00 0.00 H new ATOM 110 N PRO A 10 -9.431 -8.197 -0.755 1.00 0.00 N ATOM 111 CA PRO A 10 -8.957 -7.125 0.126 1.00 0.00 C ATOM 112 C PRO A 10 -7.629 -6.537 -0.339 1.00 0.00 C ATOM 113 O PRO A 10 -6.929 -7.132 -1.160 1.00 0.00 O ATOM 114 CB PRO A 10 -8.788 -7.825 1.477 1.00 0.00 C ATOM 115 CG PRO A 10 -8.561 -9.257 1.136 1.00 0.00 C ATOM 116 CD PRO A 10 -9.362 -9.519 -0.109 1.00 0.00 C ATOM 0 HA PRO A 10 -9.648 -6.282 0.150 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.947 -7.413 2.034 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.674 -7.702 2.100 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.502 -9.455 0.968 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.881 -9.907 1.950 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.878 -10.255 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.354 -9.904 0.125 1.00 0.00 H new ATOM 124 N LEU A 11 -7.288 -5.367 0.189 1.00 0.00 N ATOM 125 CA LEU A 11 -6.043 -4.698 -0.171 1.00 0.00 C ATOM 126 C LEU A 11 -4.964 -4.954 0.876 1.00 0.00 C ATOM 127 O LEU A 11 -4.990 -4.376 1.963 1.00 0.00 O ATOM 128 CB LEU A 11 -6.275 -3.194 -0.324 1.00 0.00 C ATOM 129 CG LEU A 11 -7.370 -2.781 -1.308 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.432 -1.266 -1.432 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.134 -3.419 -2.669 1.00 0.00 C ATOM 0 H LEU A 11 -7.857 -4.862 0.868 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.703 -5.106 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.520 -2.783 0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.339 -2.732 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.327 -3.134 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.217 -0.990 -2.136 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.650 -0.830 -0.457 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.474 -0.891 -1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.923 -3.113 -3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.169 -3.097 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.141 -4.504 -2.568 1.00 0.00 H new ATOM 143 N VAL A 12 -4.016 -5.823 0.542 1.00 0.00 N ATOM 144 CA VAL A 12 -2.926 -6.153 1.452 1.00 0.00 C ATOM 145 C VAL A 12 -1.570 -5.895 0.803 1.00 0.00 C ATOM 146 O VAL A 12 -1.298 -6.369 -0.301 1.00 0.00 O ATOM 147 CB VAL A 12 -2.995 -7.625 1.901 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.321 -8.528 0.721 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.689 -8.043 2.560 1.00 0.00 C ATOM 0 H VAL A 12 -3.981 -6.312 -0.353 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.037 -5.509 2.324 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.794 -7.726 2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.366 -9.564 1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.284 -8.242 0.299 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.547 -8.426 -0.040 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.756 -9.086 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.870 -7.928 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.504 -7.416 3.432 1.00 0.00 H new ATOM 159 N CYS A 13 -0.723 -5.141 1.495 1.00 0.00 N ATOM 160 CA CYS A 13 0.605 -4.819 0.987 1.00 0.00 C ATOM 161 C CYS A 13 1.392 -6.089 0.678 1.00 0.00 C ATOM 162 O CYS A 13 1.724 -6.860 1.578 1.00 0.00 O ATOM 163 CB CYS A 13 1.369 -3.966 2.002 1.00 0.00 C ATOM 164 SG CYS A 13 2.967 -3.338 1.392 1.00 0.00 S ATOM 0 H CYS A 13 -0.933 -4.741 2.410 1.00 0.00 H new ATOM 0 HA CYS A 13 0.486 -4.253 0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.745 -3.121 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.542 -4.558 2.901 1.00 0.00 H new ATOM 169 N ASN A 14 1.687 -6.300 -0.601 1.00 0.00 N ATOM 170 CA ASN A 14 2.435 -7.476 -1.029 1.00 0.00 C ATOM 171 C ASN A 14 3.896 -7.378 -0.599 1.00 0.00 C ATOM 172 O ASN A 14 4.695 -8.271 -0.878 1.00 0.00 O ATOM 173 CB ASN A 14 2.348 -7.636 -2.548 1.00 0.00 C ATOM 174 CG ASN A 14 3.027 -8.902 -3.035 1.00 0.00 C ATOM 175 OD1 ASN A 14 4.193 -8.882 -3.430 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.297 -10.011 -3.011 1.00 0.00 N ATOM 0 H ASN A 14 1.419 -5.672 -1.359 1.00 0.00 H new ATOM 0 HA ASN A 14 1.993 -8.351 -0.552 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.301 -7.649 -2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.807 -6.772 -3.029 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.699 -10.893 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.334 -9.981 -2.675 1.00 0.00 H new ATOM 183 N GLU A 15 4.235 -6.288 0.081 1.00 0.00 N ATOM 184 CA GLU A 15 5.600 -6.074 0.549 1.00 0.00 C ATOM 185 C GLU A 15 5.767 -6.567 1.983 1.00 0.00 C ATOM 186 O GLU A 15 6.750 -7.231 2.312 1.00 0.00 O ATOM 187 CB GLU A 15 5.966 -4.591 0.462 1.00 0.00 C ATOM 188 CG GLU A 15 5.597 -3.949 -0.866 1.00 0.00 C ATOM 189 CD GLU A 15 6.018 -2.495 -0.948 1.00 0.00 C ATOM 190 OE1 GLU A 15 5.236 -1.625 -0.511 1.00 0.00 O ATOM 191 OE2 GLU A 15 7.131 -2.228 -1.449 1.00 0.00 O ATOM 0 H GLU A 15 3.584 -5.540 0.320 1.00 0.00 H new ATOM 0 HA GLU A 15 6.271 -6.645 -0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.465 -4.054 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.038 -4.480 0.624 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.066 -4.506 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.519 -4.020 -1.013 1.00 0.00 H new ATOM 198 N CYS A 16 4.800 -6.237 2.832 1.00 0.00 N ATOM 199 CA CYS A 16 4.838 -6.645 4.231 1.00 0.00 C ATOM 200 C CYS A 16 3.722 -7.638 4.540 1.00 0.00 C ATOM 201 O CYS A 16 3.911 -8.583 5.304 1.00 0.00 O ATOM 202 CB CYS A 16 4.715 -5.423 5.144 1.00 0.00 C ATOM 203 SG CYS A 16 3.187 -4.462 4.898 1.00 0.00 S ATOM 0 H CYS A 16 3.980 -5.688 2.575 1.00 0.00 H new ATOM 0 HA CYS A 16 5.795 -7.133 4.414 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.761 -5.752 6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.572 -4.771 4.978 1.00 0.00 H new ATOM 208 N GLY A 17 2.557 -7.416 3.938 1.00 0.00 N ATOM 209 CA GLY A 17 1.427 -8.299 4.161 1.00 0.00 C ATOM 210 C GLY A 17 0.411 -7.710 5.119 1.00 0.00 C ATOM 211 O GLY A 17 -0.116 -8.410 5.985 1.00 0.00 O ATOM 0 H GLY A 17 2.376 -6.641 3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.942 -8.512 3.208 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.785 -9.250 4.556 1.00 0.00 H new ATOM 215 N LYS A 18 0.134 -6.420 4.966 1.00 0.00 N ATOM 216 CA LYS A 18 -0.825 -5.736 5.825 1.00 0.00 C ATOM 217 C LYS A 18 -2.089 -5.377 5.050 1.00 0.00 C ATOM 218 O LYS A 18 -2.040 -4.633 4.070 1.00 0.00 O ATOM 219 CB LYS A 18 -0.200 -4.470 6.416 1.00 0.00 C ATOM 220 CG LYS A 18 -0.777 -4.079 7.765 1.00 0.00 C ATOM 221 CD LYS A 18 -0.086 -2.851 8.333 1.00 0.00 C ATOM 222 CE LYS A 18 -0.410 -2.660 9.807 1.00 0.00 C ATOM 223 NZ LYS A 18 0.057 -1.339 10.311 1.00 0.00 N ATOM 0 H LYS A 18 0.560 -5.827 4.254 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.096 -6.412 6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.875 -4.620 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.341 -3.645 5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.844 -3.882 7.662 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.672 -4.911 8.461 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.992 -2.948 8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.395 -1.968 7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.486 -2.746 9.956 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.057 -3.456 10.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.183 -1.248 11.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.088 -1.267 10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.407 -0.579 9.774 1.00 0.00 H new ATOM 237 N THR A 19 -3.223 -5.909 5.497 1.00 0.00 N ATOM 238 CA THR A 19 -4.500 -5.645 4.846 1.00 0.00 C ATOM 239 C THR A 19 -5.054 -4.285 5.254 1.00 0.00 C ATOM 240 O THR A 19 -4.723 -3.762 6.319 1.00 0.00 O ATOM 241 CB THR A 19 -5.538 -6.732 5.184 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.825 -6.716 6.586 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.031 -8.108 4.779 1.00 0.00 C ATOM 0 H THR A 19 -3.282 -6.525 6.308 1.00 0.00 H new ATOM 0 HA THR A 19 -4.315 -5.651 3.772 1.00 0.00 H new ATOM 0 HB THR A 19 -6.450 -6.520 4.626 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.487 -7.409 6.792 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.780 -8.859 5.027 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.842 -8.125 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.107 -8.327 5.314 1.00 0.00 H new ATOM 251 N PHE A 20 -5.900 -3.716 4.402 1.00 0.00 N ATOM 252 CA PHE A 20 -6.500 -2.415 4.675 1.00 0.00 C ATOM 253 C PHE A 20 -7.907 -2.331 4.088 1.00 0.00 C ATOM 254 O PHE A 20 -8.198 -2.939 3.058 1.00 0.00 O ATOM 255 CB PHE A 20 -5.629 -1.297 4.100 1.00 0.00 C ATOM 256 CG PHE A 20 -4.212 -1.325 4.598 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.861 -0.667 5.765 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.231 -2.010 3.899 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.558 -0.691 6.225 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.927 -2.038 4.354 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.590 -1.378 5.519 1.00 0.00 C ATOM 0 H PHE A 20 -6.186 -4.135 3.517 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.568 -2.294 5.756 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.625 -1.373 3.013 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.075 -0.334 4.351 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.614 -0.129 6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.489 -2.528 2.987 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.297 -0.173 7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.172 -2.575 3.799 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.571 -1.399 5.877 1.00 0.00 H new ATOM 271 N ARG A 21 -8.774 -1.575 4.753 1.00 0.00 N ATOM 272 CA ARG A 21 -10.151 -1.413 4.299 1.00 0.00 C ATOM 273 C ARG A 21 -10.324 -0.096 3.549 1.00 0.00 C ATOM 274 O ARG A 21 -11.444 0.308 3.237 1.00 0.00 O ATOM 275 CB ARG A 21 -11.111 -1.466 5.488 1.00 0.00 C ATOM 276 CG ARG A 21 -11.109 -0.201 6.330 1.00 0.00 C ATOM 277 CD ARG A 21 -12.400 -0.056 7.121 1.00 0.00 C ATOM 278 NE ARG A 21 -12.380 -0.844 8.350 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.121 -0.563 9.416 1.00 0.00 C ATOM 280 NH1 ARG A 21 -13.937 0.482 9.403 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.048 -1.328 10.497 1.00 0.00 N ATOM 0 H ARG A 21 -8.548 -1.065 5.607 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.382 -2.232 3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -12.121 -1.646 5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.846 -2.313 6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.261 -0.220 7.015 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.977 0.667 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.559 0.994 7.366 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.241 -0.370 6.503 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.763 -1.655 8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.997 1.072 8.573 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.505 0.696 10.223 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.422 -2.133 10.511 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.618 -1.111 11.315 1.00 0.00 H new ATOM 295 N GLN A 22 -9.209 0.569 3.265 1.00 0.00 N ATOM 296 CA GLN A 22 -9.239 1.841 2.553 1.00 0.00 C ATOM 297 C GLN A 22 -8.137 1.902 1.500 1.00 0.00 C ATOM 298 O GLN A 22 -6.951 1.846 1.825 1.00 0.00 O ATOM 299 CB GLN A 22 -9.086 3.003 3.536 1.00 0.00 C ATOM 300 CG GLN A 22 -9.927 2.851 4.793 1.00 0.00 C ATOM 301 CD GLN A 22 -9.188 2.133 5.906 1.00 0.00 C ATOM 302 OE1 GLN A 22 -8.316 1.301 5.652 1.00 0.00 O ATOM 303 NE2 GLN A 22 -9.533 2.451 7.148 1.00 0.00 N ATOM 0 H GLN A 22 -8.274 0.248 3.517 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.202 1.924 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.037 3.093 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.361 3.931 3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.233 3.837 5.142 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.837 2.301 4.553 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.261 3.146 7.313 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.070 2.000 7.937 1.00 0.00 H new ATOM 312 N SER A 23 -8.537 2.016 0.238 1.00 0.00 N ATOM 313 CA SER A 23 -7.584 2.080 -0.864 1.00 0.00 C ATOM 314 C SER A 23 -6.516 3.136 -0.596 1.00 0.00 C ATOM 315 O SER A 23 -5.378 3.012 -1.049 1.00 0.00 O ATOM 316 CB SER A 23 -8.307 2.390 -2.175 1.00 0.00 C ATOM 317 OG SER A 23 -7.427 2.286 -3.281 1.00 0.00 O ATOM 0 H SER A 23 -9.515 2.066 -0.047 1.00 0.00 H new ATOM 0 HA SER A 23 -7.097 1.108 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.142 1.701 -2.305 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.726 3.395 -2.134 1.00 0.00 H new ATOM 0 HG SER A 23 -7.914 2.488 -4.107 1.00 0.00 H new ATOM 323 N SER A 24 -6.892 4.175 0.142 1.00 0.00 N ATOM 324 CA SER A 24 -5.968 5.256 0.467 1.00 0.00 C ATOM 325 C SER A 24 -4.922 4.792 1.475 1.00 0.00 C ATOM 326 O SER A 24 -3.739 5.113 1.352 1.00 0.00 O ATOM 327 CB SER A 24 -6.733 6.458 1.025 1.00 0.00 C ATOM 328 OG SER A 24 -7.266 6.172 2.307 1.00 0.00 O ATOM 0 H SER A 24 -7.830 4.292 0.526 1.00 0.00 H new ATOM 0 HA SER A 24 -5.457 5.552 -0.449 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.068 7.319 1.088 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.540 6.728 0.344 1.00 0.00 H new ATOM 0 HG SER A 24 -7.749 6.956 2.643 1.00 0.00 H new ATOM 334 N CYS A 25 -5.365 4.034 2.472 1.00 0.00 N ATOM 335 CA CYS A 25 -4.468 3.525 3.503 1.00 0.00 C ATOM 336 C CYS A 25 -3.320 2.734 2.884 1.00 0.00 C ATOM 337 O CYS A 25 -2.160 3.141 2.959 1.00 0.00 O ATOM 338 CB CYS A 25 -5.238 2.644 4.488 1.00 0.00 C ATOM 339 SG CYS A 25 -4.447 2.480 6.106 1.00 0.00 S ATOM 0 H CYS A 25 -6.340 3.758 2.588 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.050 4.377 4.039 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.237 3.058 4.624 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.360 1.652 4.053 1.00 0.00 H new ATOM 0 HG CYS A 25 -3.853 1.326 6.184 1.00 0.00 H new ATOM 345 N LEU A 26 -3.651 1.602 2.273 1.00 0.00 N ATOM 346 CA LEU A 26 -2.648 0.752 1.641 1.00 0.00 C ATOM 347 C LEU A 26 -1.685 1.582 0.797 1.00 0.00 C ATOM 348 O LEU A 26 -0.487 1.632 1.074 1.00 0.00 O ATOM 349 CB LEU A 26 -3.324 -0.308 0.770 1.00 0.00 C ATOM 350 CG LEU A 26 -2.402 -1.110 -0.148 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.600 -2.124 0.654 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.206 -1.805 -1.237 1.00 0.00 C ATOM 0 H LEU A 26 -4.606 1.251 2.202 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.079 0.257 2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.849 -1.005 1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.078 0.183 0.155 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.705 -0.420 -0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.949 -2.686 -0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.994 -1.604 1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.281 -2.810 1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.533 -2.371 -1.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.927 -2.483 -0.780 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.735 -1.059 -1.831 1.00 0.00 H new ATOM 364 N SER A 27 -2.218 2.232 -0.232 1.00 0.00 N ATOM 365 CA SER A 27 -1.406 3.059 -1.117 1.00 0.00 C ATOM 366 C SER A 27 -0.545 4.030 -0.316 1.00 0.00 C ATOM 367 O SER A 27 0.682 4.015 -0.411 1.00 0.00 O ATOM 368 CB SER A 27 -2.300 3.833 -2.088 1.00 0.00 C ATOM 369 OG SER A 27 -1.524 4.600 -2.993 1.00 0.00 O ATOM 0 H SER A 27 -3.209 2.202 -0.474 1.00 0.00 H new ATOM 0 HA SER A 27 -0.748 2.402 -1.685 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.929 3.136 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.967 4.489 -1.529 1.00 0.00 H new ATOM 0 HG SER A 27 -2.118 5.084 -3.604 1.00 0.00 H new ATOM 375 N LYS A 28 -1.198 4.875 0.475 1.00 0.00 N ATOM 376 CA LYS A 28 -0.494 5.854 1.296 1.00 0.00 C ATOM 377 C LYS A 28 0.478 5.166 2.250 1.00 0.00 C ATOM 378 O LYS A 28 1.313 5.818 2.878 1.00 0.00 O ATOM 379 CB LYS A 28 -1.494 6.697 2.090 1.00 0.00 C ATOM 380 CG LYS A 28 -2.304 7.651 1.229 1.00 0.00 C ATOM 381 CD LYS A 28 -3.085 8.641 2.077 1.00 0.00 C ATOM 382 CE LYS A 28 -3.350 9.934 1.322 1.00 0.00 C ATOM 383 NZ LYS A 28 -4.630 9.881 0.562 1.00 0.00 N ATOM 0 H LYS A 28 -2.214 4.902 0.565 1.00 0.00 H new ATOM 0 HA LYS A 28 0.075 6.505 0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.175 6.033 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.955 7.270 2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.637 8.192 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.993 7.083 0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.032 8.195 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.529 8.858 2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.380 10.766 2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.527 10.128 0.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.774 10.781 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.592 9.103 -0.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.419 9.722 1.221 1.00 0.00 H new ATOM 397 N HIS A 29 0.364 3.846 2.353 1.00 0.00 N ATOM 398 CA HIS A 29 1.235 3.070 3.229 1.00 0.00 C ATOM 399 C HIS A 29 2.406 2.481 2.449 1.00 0.00 C ATOM 400 O HIS A 29 3.529 2.422 2.948 1.00 0.00 O ATOM 401 CB HIS A 29 0.444 1.951 3.907 1.00 0.00 C ATOM 402 CG HIS A 29 1.261 0.727 4.189 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.718 0.401 5.449 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.700 -0.253 3.366 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.405 -0.726 5.388 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.409 -1.144 4.135 1.00 0.00 N ATOM 0 H HIS A 29 -0.322 3.291 1.841 1.00 0.00 H new ATOM 0 HA HIS A 29 1.631 3.740 3.993 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.030 2.325 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.399 1.677 3.273 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.552 0.945 6.296 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.526 -0.322 2.302 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.882 -1.221 6.221 1.00 0.00 H new ATOM 414 N GLN A 30 2.134 2.046 1.222 1.00 0.00 N ATOM 415 CA GLN A 30 3.166 1.461 0.374 1.00 0.00 C ATOM 416 C GLN A 30 4.356 2.405 0.233 1.00 0.00 C ATOM 417 O GLN A 30 5.502 1.965 0.149 1.00 0.00 O ATOM 418 CB GLN A 30 2.595 1.132 -1.006 1.00 0.00 C ATOM 419 CG GLN A 30 1.540 0.037 -0.983 1.00 0.00 C ATOM 420 CD GLN A 30 1.315 -0.585 -2.347 1.00 0.00 C ATOM 421 OE1 GLN A 30 1.018 0.112 -3.318 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.454 -1.903 -2.427 1.00 0.00 N ATOM 0 H GLN A 30 1.209 2.088 0.794 1.00 0.00 H new ATOM 0 HA GLN A 30 3.510 0.541 0.846 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.160 2.035 -1.435 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.409 0.827 -1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.842 -0.739 -0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.600 0.451 -0.617 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.701 -2.441 -1.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.314 -2.377 -3.319 1.00 0.00 H new ATOM 431 N ARG A 31 4.074 3.704 0.208 1.00 0.00 N ATOM 432 CA ARG A 31 5.121 4.709 0.076 1.00 0.00 C ATOM 433 C ARG A 31 6.248 4.455 1.073 1.00 0.00 C ATOM 434 O ARG A 31 7.383 4.887 0.865 1.00 0.00 O ATOM 435 CB ARG A 31 4.543 6.109 0.290 1.00 0.00 C ATOM 436 CG ARG A 31 3.629 6.212 1.500 1.00 0.00 C ATOM 437 CD ARG A 31 3.484 7.652 1.968 1.00 0.00 C ATOM 438 NE ARG A 31 3.253 7.739 3.407 1.00 0.00 N ATOM 439 CZ ARG A 31 2.708 8.795 4.001 1.00 0.00 C ATOM 440 NH1 ARG A 31 2.339 9.847 3.284 1.00 0.00 N ATOM 441 NH2 ARG A 31 2.529 8.799 5.316 1.00 0.00 N ATOM 0 H ARG A 31 3.130 4.084 0.277 1.00 0.00 H new ATOM 0 HA ARG A 31 5.529 4.642 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.363 6.818 0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.988 6.404 -0.600 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.647 5.809 1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.028 5.603 2.311 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.385 8.209 1.711 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.656 8.124 1.439 1.00 0.00 H new ATOM 0 HE ARG A 31 3.525 6.946 3.988 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.473 9.847 2.273 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.921 10.656 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.810 7.991 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.111 9.610 5.771 1.00 0.00 H new ATOM 455 N ILE A 32 5.928 3.753 2.154 1.00 0.00 N ATOM 456 CA ILE A 32 6.913 3.442 3.182 1.00 0.00 C ATOM 457 C ILE A 32 7.979 2.489 2.651 1.00 0.00 C ATOM 458 O ILE A 32 9.148 2.577 3.026 1.00 0.00 O ATOM 459 CB ILE A 32 6.252 2.815 4.424 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.972 1.330 4.184 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.968 3.553 4.770 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.465 0.605 5.412 1.00 0.00 C ATOM 0 H ILE A 32 4.994 3.389 2.341 1.00 0.00 H new ATOM 0 HA ILE A 32 7.381 4.384 3.467 1.00 0.00 H new ATOM 0 HB ILE A 32 6.937 2.905 5.267 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.238 1.231 3.385 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.886 0.847 3.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.513 3.098 5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.194 4.599 4.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.276 3.492 3.930 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.288 -0.443 5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.208 0.672 6.207 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.534 1.062 5.746 1.00 0.00 H new ATOM 474 N HIS A 33 7.567 1.578 1.775 1.00 0.00 N ATOM 475 CA HIS A 33 8.487 0.609 1.190 1.00 0.00 C ATOM 476 C HIS A 33 9.114 1.159 -0.087 1.00 0.00 C ATOM 477 O HIS A 33 10.323 1.047 -0.295 1.00 0.00 O ATOM 478 CB HIS A 33 7.758 -0.701 0.891 1.00 0.00 C ATOM 479 CG HIS A 33 7.009 -1.252 2.065 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.632 -1.731 3.198 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.680 -1.395 2.279 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.719 -2.148 4.057 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.526 -1.954 3.524 1.00 0.00 N ATOM 0 H HIS A 33 6.603 1.491 1.455 1.00 0.00 H new ATOM 0 HA HIS A 33 9.282 0.417 1.911 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.061 -0.539 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.483 -1.442 0.553 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.640 -1.759 3.349 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.888 -1.121 1.598 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.915 -2.575 5.030 1.00 0.00 H new ATOM 491 N SER A 34 8.286 1.752 -0.941 1.00 0.00 N ATOM 492 CA SER A 34 8.759 2.315 -2.200 1.00 0.00 C ATOM 493 C SER A 34 7.792 3.375 -2.718 1.00 0.00 C ATOM 494 O SER A 34 6.734 3.056 -3.258 1.00 0.00 O ATOM 495 CB SER A 34 8.930 1.210 -3.244 1.00 0.00 C ATOM 496 OG SER A 34 9.998 0.344 -2.901 1.00 0.00 O ATOM 0 H SER A 34 7.283 1.855 -0.784 1.00 0.00 H new ATOM 0 HA SER A 34 9.725 2.787 -2.019 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.006 0.638 -3.327 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.118 1.655 -4.221 1.00 0.00 H new ATOM 0 HG SER A 34 10.316 0.558 -1.999 1.00 0.00 H new ATOM 502 N GLY A 35 8.165 4.640 -2.549 1.00 0.00 N ATOM 503 CA GLY A 35 7.321 5.730 -3.004 1.00 0.00 C ATOM 504 C GLY A 35 7.256 5.820 -4.516 1.00 0.00 C ATOM 505 O GLY A 35 7.233 4.800 -5.204 1.00 0.00 O ATOM 0 H GLY A 35 9.037 4.930 -2.105 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.315 5.596 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.699 6.670 -2.603 1.00 0.00 H new ATOM 509 N GLU A 36 7.225 7.044 -5.034 1.00 0.00 N ATOM 510 CA GLU A 36 7.160 7.262 -6.474 1.00 0.00 C ATOM 511 C GLU A 36 8.543 7.135 -7.107 1.00 0.00 C ATOM 512 O GLU A 36 9.551 7.499 -6.502 1.00 0.00 O ATOM 513 CB GLU A 36 6.573 8.643 -6.777 1.00 0.00 C ATOM 514 CG GLU A 36 5.057 8.692 -6.689 1.00 0.00 C ATOM 515 CD GLU A 36 4.383 7.820 -7.730 1.00 0.00 C ATOM 516 OE1 GLU A 36 4.644 8.027 -8.934 1.00 0.00 O ATOM 517 OE2 GLU A 36 3.596 6.932 -7.342 1.00 0.00 O ATOM 0 H GLU A 36 7.244 7.899 -4.478 1.00 0.00 H new ATOM 0 HA GLU A 36 6.512 6.497 -6.902 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.993 9.368 -6.080 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.881 8.948 -7.777 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.744 8.372 -5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 36 4.723 9.722 -6.812 1.00 0.00 H new ATOM 524 N LYS A 37 8.582 6.615 -8.329 1.00 0.00 N ATOM 525 CA LYS A 37 9.839 6.440 -9.047 1.00 0.00 C ATOM 526 C LYS A 37 9.928 7.397 -10.231 1.00 0.00 C ATOM 527 O LYS A 37 8.996 7.529 -11.025 1.00 0.00 O ATOM 528 CB LYS A 37 9.975 4.995 -9.533 1.00 0.00 C ATOM 529 CG LYS A 37 10.489 4.041 -8.470 1.00 0.00 C ATOM 530 CD LYS A 37 11.975 4.235 -8.219 1.00 0.00 C ATOM 531 CE LYS A 37 12.815 3.561 -9.293 1.00 0.00 C ATOM 532 NZ LYS A 37 12.975 4.425 -10.496 1.00 0.00 N ATOM 0 H LYS A 37 7.757 6.307 -8.843 1.00 0.00 H new ATOM 0 HA LYS A 37 10.655 6.664 -8.360 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.004 4.646 -9.884 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.650 4.970 -10.388 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.939 4.198 -7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.303 3.013 -8.781 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.204 5.300 -8.192 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.236 3.828 -7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.797 3.318 -8.887 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.348 2.619 -9.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.566 3.947 -11.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.485 5.329 -10.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.986 4.603 -10.664 1.00 0.00 H new ATOM 546 N PRO A 38 11.075 8.080 -10.356 1.00 0.00 N ATOM 547 CA PRO A 38 11.313 9.035 -11.442 1.00 0.00 C ATOM 548 C PRO A 38 11.461 8.349 -12.796 1.00 0.00 C ATOM 549 O PRO A 38 12.558 7.946 -13.182 1.00 0.00 O ATOM 550 CB PRO A 38 12.627 9.711 -11.039 1.00 0.00 C ATOM 551 CG PRO A 38 13.316 8.712 -10.175 1.00 0.00 C ATOM 552 CD PRO A 38 12.228 7.973 -9.447 1.00 0.00 C ATOM 0 HA PRO A 38 10.481 9.728 -11.564 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.228 9.960 -11.913 1.00 0.00 H new ATOM 0 HB3 PRO A 38 12.445 10.641 -10.501 1.00 0.00 H new ATOM 0 HG2 PRO A 38 13.919 8.029 -10.773 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.991 9.202 -9.474 1.00 0.00 H new ATOM 0 HD2 PRO A 38 12.501 6.934 -9.265 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.017 8.422 -8.476 1.00 0.00 H new ATOM 560 N SER A 39 10.349 8.219 -13.513 1.00 0.00 N ATOM 561 CA SER A 39 10.354 7.578 -14.822 1.00 0.00 C ATOM 562 C SER A 39 10.773 8.565 -15.908 1.00 0.00 C ATOM 563 O SER A 39 10.734 9.778 -15.709 1.00 0.00 O ATOM 564 CB SER A 39 8.971 7.009 -15.141 1.00 0.00 C ATOM 565 OG SER A 39 8.773 5.761 -14.500 1.00 0.00 O ATOM 0 H SER A 39 9.433 8.549 -13.209 1.00 0.00 H new ATOM 0 HA SER A 39 11.077 6.763 -14.797 1.00 0.00 H new ATOM 0 HB2 SER A 39 8.202 7.712 -14.820 1.00 0.00 H new ATOM 0 HB3 SER A 39 8.864 6.889 -16.219 1.00 0.00 H new ATOM 0 HG SER A 39 7.881 5.419 -14.718 1.00 0.00 H new ATOM 571 N GLY A 40 11.174 8.033 -17.059 1.00 0.00 N ATOM 572 CA GLY A 40 11.594 8.880 -18.161 1.00 0.00 C ATOM 573 C GLY A 40 12.443 8.136 -19.173 1.00 0.00 C ATOM 574 O GLY A 40 13.074 7.125 -18.862 1.00 0.00 O ATOM 0 H GLY A 40 11.216 7.032 -17.248 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.714 9.287 -18.659 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.158 9.726 -17.770 1.00 0.00 H new ATOM 578 N PRO A 41 12.464 8.638 -20.416 1.00 0.00 N ATOM 579 CA PRO A 41 13.237 8.028 -21.503 1.00 0.00 C ATOM 580 C PRO A 41 14.740 8.191 -21.307 1.00 0.00 C ATOM 581 O PRO A 41 15.242 9.307 -21.177 1.00 0.00 O ATOM 582 CB PRO A 41 12.773 8.798 -22.742 1.00 0.00 C ATOM 583 CG PRO A 41 12.309 10.113 -22.220 1.00 0.00 C ATOM 584 CD PRO A 41 11.735 9.839 -20.857 1.00 0.00 C ATOM 0 HA PRO A 41 13.074 6.952 -21.566 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.585 8.921 -23.459 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.970 8.271 -23.258 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.134 10.822 -22.160 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.559 10.551 -22.878 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.893 10.677 -20.178 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.660 9.663 -20.901 1.00 0.00 H new ATOM 592 N SER A 42 15.454 7.070 -21.286 1.00 0.00 N ATOM 593 CA SER A 42 16.901 7.088 -21.103 1.00 0.00 C ATOM 594 C SER A 42 17.618 7.139 -22.448 1.00 0.00 C ATOM 595 O SER A 42 18.522 7.949 -22.651 1.00 0.00 O ATOM 596 CB SER A 42 17.352 5.855 -20.317 1.00 0.00 C ATOM 597 OG SER A 42 18.544 6.116 -19.598 1.00 0.00 O ATOM 0 H SER A 42 15.054 6.138 -21.393 1.00 0.00 H new ATOM 0 HA SER A 42 17.160 7.984 -20.539 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.565 5.553 -19.626 1.00 0.00 H new ATOM 0 HB3 SER A 42 17.512 5.022 -21.002 1.00 0.00 H new ATOM 0 HG SER A 42 18.810 5.313 -19.103 1.00 0.00 H new ATOM 603 N SER A 43 17.209 6.266 -23.364 1.00 0.00 N ATOM 604 CA SER A 43 17.814 6.208 -24.689 1.00 0.00 C ATOM 605 C SER A 43 16.837 5.630 -25.708 1.00 0.00 C ATOM 606 O SER A 43 15.839 5.008 -25.345 1.00 0.00 O ATOM 607 CB SER A 43 19.090 5.364 -24.653 1.00 0.00 C ATOM 608 OG SER A 43 19.689 5.291 -25.935 1.00 0.00 O ATOM 0 H SER A 43 16.461 5.589 -23.212 1.00 0.00 H new ATOM 0 HA SER A 43 18.067 7.224 -24.991 1.00 0.00 H new ATOM 0 HB2 SER A 43 19.795 5.795 -23.943 1.00 0.00 H new ATOM 0 HB3 SER A 43 18.856 4.360 -24.300 1.00 0.00 H new ATOM 0 HG SER A 43 20.503 4.748 -25.885 1.00 0.00 H new ATOM 614 N GLY A 44 17.132 5.841 -26.987 1.00 0.00 N ATOM 615 CA GLY A 44 16.270 5.336 -28.040 1.00 0.00 C ATOM 616 C GLY A 44 16.921 5.411 -29.407 1.00 0.00 C ATOM 617 O GLY A 44 17.088 4.374 -30.048 1.00 0.00 O ATOM 0 H GLY A 44 17.952 6.352 -27.313 1.00 0.00 H new ATOM 0 HA2 GLY A 44 16.005 4.301 -27.823 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.342 5.907 -28.051 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.696 -2.621 3.519 1.00 0.00 ZN