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+ 179:sc= 0 (180deg=-0.00257) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 20:sc= 1.1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.145 X(o=-0.14,f=-0.15) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0246) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.202 K(o=-0.2,f=-1.4) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.771 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= -0.275 X(o=-0.27,f=-0.0095) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.524 -17.210 -7.504 1.00 0.00 N ATOM 2 CA GLY A 1 -17.039 -16.059 -6.785 1.00 0.00 C ATOM 3 C GLY A 1 -15.939 -15.234 -6.147 1.00 0.00 C ATOM 4 O GLY A 1 -16.047 -14.832 -4.989 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.316 -17.750 -7.907 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.898 -16.889 -8.270 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.988 -17.816 -6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.609 -15.431 -7.470 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.730 -16.396 -6.013 1.00 0.00 H new ATOM 8 N SER A 2 -14.875 -14.983 -6.904 1.00 0.00 N ATOM 9 CA SER A 2 -13.748 -14.205 -6.404 1.00 0.00 C ATOM 10 C SER A 2 -13.988 -12.712 -6.600 1.00 0.00 C ATOM 11 O SER A 2 -13.783 -11.913 -5.686 1.00 0.00 O ATOM 12 CB SER A 2 -12.458 -14.623 -7.113 1.00 0.00 C ATOM 13 OG SER A 2 -11.317 -14.180 -6.400 1.00 0.00 O ATOM 0 H SER A 2 -14.770 -15.307 -7.865 1.00 0.00 H new ATOM 0 HA SER A 2 -13.648 -14.402 -5.337 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.430 -15.708 -7.213 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.443 -14.210 -8.121 1.00 0.00 H new ATOM 0 HG SER A 2 -10.506 -14.461 -6.873 1.00 0.00 H new ATOM 19 N SER A 3 -14.425 -12.342 -7.800 1.00 0.00 N ATOM 20 CA SER A 3 -14.690 -10.944 -8.119 1.00 0.00 C ATOM 21 C SER A 3 -15.917 -10.815 -9.016 1.00 0.00 C ATOM 22 O SER A 3 -15.857 -11.089 -10.214 1.00 0.00 O ATOM 23 CB SER A 3 -13.475 -10.316 -8.805 1.00 0.00 C ATOM 24 OG SER A 3 -13.258 -10.889 -10.083 1.00 0.00 O ATOM 0 H SER A 3 -14.603 -12.991 -8.567 1.00 0.00 H new ATOM 0 HA SER A 3 -14.886 -10.415 -7.186 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.626 -9.241 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.590 -10.457 -8.185 1.00 0.00 H new ATOM 0 HG SER A 3 -14.081 -11.322 -10.391 1.00 0.00 H new ATOM 30 N GLY A 4 -17.033 -10.395 -8.426 1.00 0.00 N ATOM 31 CA GLY A 4 -18.259 -10.236 -9.185 1.00 0.00 C ATOM 32 C GLY A 4 -19.158 -9.157 -8.616 1.00 0.00 C ATOM 33 O GLY A 4 -18.693 -8.259 -7.914 1.00 0.00 O ATOM 0 H GLY A 4 -17.109 -10.162 -7.436 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.014 -9.992 -10.219 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.798 -11.183 -9.200 1.00 0.00 H new ATOM 37 N SER A 5 -20.449 -9.243 -8.919 1.00 0.00 N ATOM 38 CA SER A 5 -21.415 -8.262 -8.437 1.00 0.00 C ATOM 39 C SER A 5 -21.256 -8.035 -6.937 1.00 0.00 C ATOM 40 O SER A 5 -21.266 -6.898 -6.465 1.00 0.00 O ATOM 41 CB SER A 5 -22.840 -8.724 -8.746 1.00 0.00 C ATOM 42 OG SER A 5 -23.792 -7.954 -8.033 1.00 0.00 O ATOM 0 H SER A 5 -20.851 -9.982 -9.496 1.00 0.00 H new ATOM 0 HA SER A 5 -21.227 -7.320 -8.952 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.029 -8.641 -9.816 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.949 -9.776 -8.484 1.00 0.00 H new ATOM 0 HG SER A 5 -24.695 -8.268 -8.249 1.00 0.00 H new ATOM 48 N SER A 6 -21.109 -9.126 -6.192 1.00 0.00 N ATOM 49 CA SER A 6 -20.951 -9.048 -4.744 1.00 0.00 C ATOM 50 C SER A 6 -19.648 -9.707 -4.303 1.00 0.00 C ATOM 51 O SER A 6 -19.365 -10.850 -4.660 1.00 0.00 O ATOM 52 CB SER A 6 -22.136 -9.716 -4.044 1.00 0.00 C ATOM 53 OG SER A 6 -22.027 -9.602 -2.636 1.00 0.00 O ATOM 0 H SER A 6 -21.096 -10.074 -6.567 1.00 0.00 H new ATOM 0 HA SER A 6 -20.918 -7.995 -4.463 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.066 -9.256 -4.378 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.182 -10.768 -4.324 1.00 0.00 H new ATOM 0 HG SER A 6 -22.797 -10.035 -2.212 1.00 0.00 H new ATOM 59 N GLY A 7 -18.857 -8.976 -3.523 1.00 0.00 N ATOM 60 CA GLY A 7 -17.592 -9.505 -3.046 1.00 0.00 C ATOM 61 C GLY A 7 -16.404 -8.927 -3.789 1.00 0.00 C ATOM 62 O GLY A 7 -16.475 -8.681 -4.993 1.00 0.00 O ATOM 0 H GLY A 7 -19.069 -8.028 -3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.490 -9.291 -1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.591 -10.590 -3.154 1.00 0.00 H new ATOM 66 N LYS A 8 -15.308 -8.709 -3.070 1.00 0.00 N ATOM 67 CA LYS A 8 -14.099 -8.156 -3.668 1.00 0.00 C ATOM 68 C LYS A 8 -12.870 -8.508 -2.835 1.00 0.00 C ATOM 69 O LYS A 8 -12.924 -8.521 -1.605 1.00 0.00 O ATOM 70 CB LYS A 8 -14.220 -6.636 -3.801 1.00 0.00 C ATOM 71 CG LYS A 8 -14.165 -5.903 -2.471 1.00 0.00 C ATOM 72 CD LYS A 8 -14.804 -4.528 -2.566 1.00 0.00 C ATOM 73 CE LYS A 8 -13.918 -3.551 -3.323 1.00 0.00 C ATOM 74 NZ LYS A 8 -14.110 -2.151 -2.856 1.00 0.00 N ATOM 0 H LYS A 8 -15.232 -8.907 -2.072 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.982 -8.593 -4.660 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.417 -6.271 -4.441 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.159 -6.397 -4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.676 -6.491 -1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.127 -5.802 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.769 -4.608 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.996 -4.145 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.873 -3.836 -3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.139 -3.612 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.488 -1.516 -3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.101 -1.870 -3.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.875 -2.087 -1.845 1.00 0.00 H new ATOM 88 N LYS A 9 -11.763 -8.791 -3.512 1.00 0.00 N ATOM 89 CA LYS A 9 -10.520 -9.141 -2.836 1.00 0.00 C ATOM 90 C LYS A 9 -9.964 -7.946 -2.067 1.00 0.00 C ATOM 91 O LYS A 9 -9.996 -6.807 -2.535 1.00 0.00 O ATOM 92 CB LYS A 9 -9.485 -9.635 -3.849 1.00 0.00 C ATOM 93 CG LYS A 9 -8.049 -9.467 -3.383 1.00 0.00 C ATOM 94 CD LYS A 9 -7.064 -9.718 -4.512 1.00 0.00 C ATOM 95 CE LYS A 9 -6.877 -8.480 -5.375 1.00 0.00 C ATOM 96 NZ LYS A 9 -5.553 -8.473 -6.056 1.00 0.00 N ATOM 0 H LYS A 9 -11.701 -8.785 -4.530 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.734 -9.940 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.669 -10.689 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.620 -9.095 -4.786 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.908 -8.459 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.848 -10.157 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.103 -10.022 -4.097 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.419 -10.543 -5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.670 -8.435 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.971 -7.588 -4.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.465 -7.613 -6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.796 -8.490 -5.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.472 -9.311 -6.667 1.00 0.00 H new ATOM 110 N PRO A 10 -9.441 -8.208 -0.861 1.00 0.00 N ATOM 111 CA PRO A 10 -8.866 -7.167 -0.003 1.00 0.00 C ATOM 112 C PRO A 10 -7.558 -6.616 -0.559 1.00 0.00 C ATOM 113 O PRO A 10 -6.984 -7.176 -1.494 1.00 0.00 O ATOM 114 CB PRO A 10 -8.621 -7.894 1.321 1.00 0.00 C ATOM 115 CG PRO A 10 -8.469 -9.327 0.944 1.00 0.00 C ATOM 116 CD PRO A 10 -9.370 -9.542 -0.240 1.00 0.00 C ATOM 0 HA PRO A 10 -9.523 -6.302 0.086 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.727 -7.519 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.453 -7.752 2.010 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.433 -9.557 0.693 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.749 -9.980 1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.962 -10.284 -0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.355 -9.897 0.064 1.00 0.00 H new ATOM 124 N LEU A 11 -7.091 -5.516 0.022 1.00 0.00 N ATOM 125 CA LEU A 11 -5.849 -4.888 -0.415 1.00 0.00 C ATOM 126 C LEU A 11 -4.743 -5.094 0.615 1.00 0.00 C ATOM 127 O LEU A 11 -4.724 -4.444 1.660 1.00 0.00 O ATOM 128 CB LEU A 11 -6.066 -3.393 -0.655 1.00 0.00 C ATOM 129 CG LEU A 11 -7.254 -3.022 -1.543 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.425 -1.512 -1.601 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.073 -3.594 -2.942 1.00 0.00 C ATOM 0 H LEU A 11 -7.554 -5.041 0.797 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.543 -5.358 -1.349 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.194 -2.905 0.311 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.161 -2.982 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.156 -3.453 -1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.275 -1.266 -2.237 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.600 -1.127 -0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.522 -1.059 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.928 -3.320 -3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.161 -3.192 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.000 -4.680 -2.884 1.00 0.00 H new ATOM 143 N VAL A 12 -3.821 -6.002 0.312 1.00 0.00 N ATOM 144 CA VAL A 12 -2.709 -6.292 1.209 1.00 0.00 C ATOM 145 C VAL A 12 -1.391 -5.787 0.633 1.00 0.00 C ATOM 146 O VAL A 12 -1.179 -5.816 -0.580 1.00 0.00 O ATOM 147 CB VAL A 12 -2.590 -7.802 1.486 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.041 -8.605 0.275 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.163 -8.162 1.873 1.00 0.00 C ATOM 0 H VAL A 12 -3.822 -6.550 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.915 -5.773 2.145 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.243 -8.053 2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.950 -9.670 0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.081 -8.368 0.048 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.416 -8.353 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.097 -9.233 2.065 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.488 -7.897 1.059 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.881 -7.614 2.772 1.00 0.00 H new ATOM 159 N CYS A 13 -0.507 -5.323 1.510 1.00 0.00 N ATOM 160 CA CYS A 13 0.792 -4.811 1.090 1.00 0.00 C ATOM 161 C CYS A 13 1.691 -5.943 0.603 1.00 0.00 C ATOM 162 O CYS A 13 2.052 -6.835 1.369 1.00 0.00 O ATOM 163 CB CYS A 13 1.467 -4.067 2.244 1.00 0.00 C ATOM 164 SG CYS A 13 2.941 -3.115 1.753 1.00 0.00 S ATOM 0 H CYS A 13 -0.667 -5.291 2.517 1.00 0.00 H new ATOM 0 HA CYS A 13 0.633 -4.118 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.744 -3.389 2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.752 -4.788 3.010 1.00 0.00 H new ATOM 169 N ASN A 14 2.050 -5.899 -0.676 1.00 0.00 N ATOM 170 CA ASN A 14 2.907 -6.920 -1.265 1.00 0.00 C ATOM 171 C ASN A 14 4.325 -6.827 -0.710 1.00 0.00 C ATOM 172 O ASN A 14 5.186 -7.643 -1.040 1.00 0.00 O ATOM 173 CB ASN A 14 2.933 -6.777 -2.788 1.00 0.00 C ATOM 174 CG ASN A 14 1.566 -6.458 -3.362 1.00 0.00 C ATOM 175 OD1 ASN A 14 0.575 -7.109 -3.032 1.00 0.00 O ATOM 176 ND2 ASN A 14 1.508 -5.452 -4.227 1.00 0.00 N ATOM 0 H ASN A 14 1.760 -5.167 -1.324 1.00 0.00 H new ATOM 0 HA ASN A 14 2.498 -7.896 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.633 -5.989 -3.064 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.303 -7.702 -3.231 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.616 -5.191 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.356 -4.940 -4.471 1.00 0.00 H new ATOM 183 N GLU A 15 4.560 -5.827 0.134 1.00 0.00 N ATOM 184 CA GLU A 15 5.874 -5.627 0.734 1.00 0.00 C ATOM 185 C GLU A 15 5.936 -6.250 2.126 1.00 0.00 C ATOM 186 O GLU A 15 6.863 -6.995 2.444 1.00 0.00 O ATOM 187 CB GLU A 15 6.200 -4.135 0.816 1.00 0.00 C ATOM 188 CG GLU A 15 6.192 -3.435 -0.533 1.00 0.00 C ATOM 189 CD GLU A 15 5.030 -3.865 -1.407 1.00 0.00 C ATOM 190 OE1 GLU A 15 3.894 -3.417 -1.144 1.00 0.00 O ATOM 191 OE2 GLU A 15 5.255 -4.650 -2.351 1.00 0.00 O ATOM 0 H GLU A 15 3.858 -5.143 0.417 1.00 0.00 H new ATOM 0 HA GLU A 15 6.613 -6.118 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.478 -3.649 1.472 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.181 -4.011 1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.146 -2.357 -0.378 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.128 -3.643 -1.051 1.00 0.00 H new ATOM 198 N CYS A 16 4.944 -5.938 2.952 1.00 0.00 N ATOM 199 CA CYS A 16 4.885 -6.464 4.310 1.00 0.00 C ATOM 200 C CYS A 16 3.752 -7.477 4.452 1.00 0.00 C ATOM 201 O CYS A 16 3.845 -8.422 5.234 1.00 0.00 O ATOM 202 CB CYS A 16 4.694 -5.325 5.313 1.00 0.00 C ATOM 203 SG CYS A 16 3.073 -4.500 5.202 1.00 0.00 S ATOM 0 H CYS A 16 4.169 -5.323 2.704 1.00 0.00 H new ATOM 0 HA CYS A 16 5.828 -6.968 4.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.821 -5.718 6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.478 -4.584 5.159 1.00 0.00 H new ATOM 208 N GLY A 17 2.682 -7.270 3.690 1.00 0.00 N ATOM 209 CA GLY A 17 1.547 -8.173 3.746 1.00 0.00 C ATOM 210 C GLY A 17 0.491 -7.717 4.734 1.00 0.00 C ATOM 211 O GLY A 17 -0.029 -8.516 5.512 1.00 0.00 O ATOM 0 H GLY A 17 2.581 -6.494 3.036 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.102 -8.254 2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.893 -9.169 4.022 1.00 0.00 H new ATOM 215 N LYS A 18 0.174 -6.427 4.704 1.00 0.00 N ATOM 216 CA LYS A 18 -0.826 -5.864 5.604 1.00 0.00 C ATOM 217 C LYS A 18 -2.105 -5.517 4.848 1.00 0.00 C ATOM 218 O LYS A 18 -2.097 -4.682 3.942 1.00 0.00 O ATOM 219 CB LYS A 18 -0.275 -4.614 6.294 1.00 0.00 C ATOM 220 CG LYS A 18 -0.915 -4.332 7.643 1.00 0.00 C ATOM 221 CD LYS A 18 -0.373 -3.054 8.261 1.00 0.00 C ATOM 222 CE LYS A 18 -0.974 -2.801 9.635 1.00 0.00 C ATOM 223 NZ LYS A 18 -0.438 -3.742 10.657 1.00 0.00 N ATOM 0 H LYS A 18 0.595 -5.752 4.066 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.062 -6.614 6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.801 -4.728 6.428 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.426 -3.753 5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.995 -4.250 7.524 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.731 -5.169 8.316 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.712 -3.120 8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.592 -2.211 7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.764 -1.776 9.940 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.058 -2.902 9.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.807 -3.484 11.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.733 -4.712 10.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.601 -3.689 10.667 1.00 0.00 H new ATOM 237 N THR A 19 -3.204 -6.163 5.225 1.00 0.00 N ATOM 238 CA THR A 19 -4.490 -5.923 4.583 1.00 0.00 C ATOM 239 C THR A 19 -5.113 -4.620 5.071 1.00 0.00 C ATOM 240 O THR A 19 -5.119 -4.332 6.268 1.00 0.00 O ATOM 241 CB THR A 19 -5.473 -7.079 4.846 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.815 -7.125 6.236 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.870 -8.409 4.422 1.00 0.00 C ATOM 0 H THR A 19 -3.229 -6.857 5.972 1.00 0.00 H new ATOM 0 HA THR A 19 -4.301 -5.853 3.512 1.00 0.00 H new ATOM 0 HB THR A 19 -6.373 -6.902 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.442 -7.862 6.394 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.583 -9.210 4.617 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.639 -8.381 3.357 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.956 -8.591 4.987 1.00 0.00 H new ATOM 251 N PHE A 20 -5.638 -3.834 4.136 1.00 0.00 N ATOM 252 CA PHE A 20 -6.265 -2.561 4.471 1.00 0.00 C ATOM 253 C PHE A 20 -7.694 -2.502 3.942 1.00 0.00 C ATOM 254 O PHE A 20 -8.013 -3.103 2.916 1.00 0.00 O ATOM 255 CB PHE A 20 -5.448 -1.401 3.898 1.00 0.00 C ATOM 256 CG PHE A 20 -4.075 -1.281 4.495 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.019 -2.023 3.991 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.841 -0.427 5.561 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.754 -1.915 4.537 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.578 -0.315 6.111 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.534 -1.061 5.600 1.00 0.00 C ATOM 0 H PHE A 20 -5.641 -4.057 3.141 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.296 -2.474 5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.356 -1.530 2.820 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.990 -0.470 4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.186 -2.694 3.161 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.654 0.157 5.966 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.939 -2.497 4.133 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.407 0.356 6.940 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.547 -0.977 6.031 1.00 0.00 H new ATOM 271 N ARG A 21 -8.552 -1.773 4.649 1.00 0.00 N ATOM 272 CA ARG A 21 -9.948 -1.637 4.253 1.00 0.00 C ATOM 273 C ARG A 21 -10.080 -0.734 3.030 1.00 0.00 C ATOM 274 O ARG A 21 -10.559 -1.162 1.980 1.00 0.00 O ATOM 275 CB ARG A 21 -10.776 -1.072 5.408 1.00 0.00 C ATOM 276 CG ARG A 21 -10.676 -1.889 6.686 1.00 0.00 C ATOM 277 CD ARG A 21 -11.397 -3.221 6.553 1.00 0.00 C ATOM 278 NE ARG A 21 -11.836 -3.738 7.846 1.00 0.00 N ATOM 279 CZ ARG A 21 -12.052 -5.026 8.088 1.00 0.00 C ATOM 280 NH1 ARG A 21 -11.871 -5.924 7.129 1.00 0.00 N ATOM 281 NH2 ARG A 21 -12.450 -5.419 9.292 1.00 0.00 N ATOM 0 H ARG A 21 -8.304 -1.267 5.499 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.324 -2.627 3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.450 -0.052 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.821 -1.018 5.102 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.627 -2.064 6.926 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.103 -1.324 7.515 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.260 -3.102 5.898 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.735 -3.946 6.079 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.985 -3.073 8.605 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.565 -5.626 6.203 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.038 -6.912 7.318 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.590 -4.732 10.032 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.616 -6.408 9.477 1.00 0.00 H new ATOM 295 N GLN A 22 -9.651 0.516 3.174 1.00 0.00 N ATOM 296 CA GLN A 22 -9.723 1.478 2.081 1.00 0.00 C ATOM 297 C GLN A 22 -8.572 1.276 1.101 1.00 0.00 C ATOM 298 O GLN A 22 -7.629 0.535 1.380 1.00 0.00 O ATOM 299 CB GLN A 22 -9.697 2.906 2.629 1.00 0.00 C ATOM 300 CG GLN A 22 -10.844 3.215 3.578 1.00 0.00 C ATOM 301 CD GLN A 22 -12.201 3.081 2.916 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.311 3.098 1.690 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.244 2.947 3.726 1.00 0.00 N ATOM 0 H GLN A 22 -9.250 0.886 4.036 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.661 1.317 1.549 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.753 3.070 3.148 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.728 3.607 1.795 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.794 2.542 4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.730 4.229 3.962 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.107 2.938 4.737 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.182 2.853 3.338 1.00 0.00 H new ATOM 312 N SER A 23 -8.656 1.939 -0.048 1.00 0.00 N ATOM 313 CA SER A 23 -7.623 1.829 -1.071 1.00 0.00 C ATOM 314 C SER A 23 -6.485 2.808 -0.802 1.00 0.00 C ATOM 315 O SER A 23 -5.313 2.433 -0.814 1.00 0.00 O ATOM 316 CB SER A 23 -8.219 2.089 -2.457 1.00 0.00 C ATOM 317 OG SER A 23 -7.419 1.509 -3.472 1.00 0.00 O ATOM 0 H SER A 23 -9.429 2.558 -0.294 1.00 0.00 H new ATOM 0 HA SER A 23 -7.222 0.816 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.228 1.679 -2.506 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.303 3.163 -2.625 1.00 0.00 H new ATOM 0 HG SER A 23 -7.821 1.687 -4.348 1.00 0.00 H new ATOM 323 N SER A 24 -6.839 4.066 -0.561 1.00 0.00 N ATOM 324 CA SER A 24 -5.849 5.102 -0.293 1.00 0.00 C ATOM 325 C SER A 24 -4.956 4.709 0.880 1.00 0.00 C ATOM 326 O SER A 24 -3.768 5.032 0.906 1.00 0.00 O ATOM 327 CB SER A 24 -6.540 6.435 0.002 1.00 0.00 C ATOM 328 OG SER A 24 -7.269 6.374 1.215 1.00 0.00 O ATOM 0 H SER A 24 -7.805 4.393 -0.546 1.00 0.00 H new ATOM 0 HA SER A 24 -5.226 5.213 -1.181 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.795 7.229 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.212 6.689 -0.818 1.00 0.00 H new ATOM 0 HG SER A 24 -7.700 7.238 1.382 1.00 0.00 H new ATOM 334 N CYS A 25 -5.537 4.010 1.849 1.00 0.00 N ATOM 335 CA CYS A 25 -4.795 3.573 3.027 1.00 0.00 C ATOM 336 C CYS A 25 -3.583 2.738 2.627 1.00 0.00 C ATOM 337 O CYS A 25 -2.442 3.108 2.906 1.00 0.00 O ATOM 338 CB CYS A 25 -5.703 2.765 3.956 1.00 0.00 C ATOM 339 SG CYS A 25 -6.853 3.771 4.923 1.00 0.00 S ATOM 0 H CYS A 25 -6.519 3.734 1.842 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.444 4.460 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.273 2.053 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.082 2.185 4.639 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.579 2.998 5.675 1.00 0.00 H new ATOM 345 N LEU A 26 -3.838 1.610 1.974 1.00 0.00 N ATOM 346 CA LEU A 26 -2.768 0.720 1.537 1.00 0.00 C ATOM 347 C LEU A 26 -1.699 1.491 0.769 1.00 0.00 C ATOM 348 O LEU A 26 -0.530 1.500 1.153 1.00 0.00 O ATOM 349 CB LEU A 26 -3.334 -0.399 0.662 1.00 0.00 C ATOM 350 CG LEU A 26 -2.316 -1.183 -0.167 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.571 -2.180 0.707 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.004 -1.895 -1.323 1.00 0.00 C ATOM 0 H LEU A 26 -4.777 1.290 1.735 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.308 0.282 2.423 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.867 -1.100 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.069 0.034 -0.017 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.592 -0.479 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.851 -2.729 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.046 -1.648 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.281 -2.879 1.148 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.264 -2.448 -1.902 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.750 -2.587 -0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.492 -1.161 -1.964 1.00 0.00 H new ATOM 364 N SER A 27 -2.110 2.138 -0.317 1.00 0.00 N ATOM 365 CA SER A 27 -1.187 2.911 -1.141 1.00 0.00 C ATOM 366 C SER A 27 -0.386 3.890 -0.287 1.00 0.00 C ATOM 367 O SER A 27 0.845 3.854 -0.270 1.00 0.00 O ATOM 368 CB SER A 27 -1.952 3.671 -2.226 1.00 0.00 C ATOM 369 OG SER A 27 -2.073 2.893 -3.404 1.00 0.00 O ATOM 0 H SER A 27 -3.075 2.143 -0.647 1.00 0.00 H new ATOM 0 HA SER A 27 -0.493 2.217 -1.615 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.943 3.937 -1.858 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.436 4.604 -2.454 1.00 0.00 H new ATOM 0 HG SER A 27 -2.567 3.400 -4.082 1.00 0.00 H new ATOM 375 N LYS A 28 -1.094 4.763 0.421 1.00 0.00 N ATOM 376 CA LYS A 28 -0.452 5.752 1.279 1.00 0.00 C ATOM 377 C LYS A 28 0.447 5.077 2.310 1.00 0.00 C ATOM 378 O LYS A 28 1.264 5.731 2.959 1.00 0.00 O ATOM 379 CB LYS A 28 -1.507 6.605 1.987 1.00 0.00 C ATOM 380 CG LYS A 28 -2.060 7.727 1.126 1.00 0.00 C ATOM 381 CD LYS A 28 -1.044 8.842 0.942 1.00 0.00 C ATOM 382 CE LYS A 28 -0.959 9.728 2.175 1.00 0.00 C ATOM 383 NZ LYS A 28 0.109 10.757 2.046 1.00 0.00 N ATOM 0 H LYS A 28 -2.113 4.806 0.418 1.00 0.00 H new ATOM 0 HA LYS A 28 0.165 6.395 0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.329 5.963 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.070 7.032 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.348 7.331 0.152 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.963 8.129 1.586 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.064 8.412 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.318 9.446 0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.919 10.219 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.765 9.111 3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.135 11.340 2.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.029 10.289 1.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.089 11.362 1.224 1.00 0.00 H new ATOM 397 N HIS A 29 0.292 3.765 2.454 1.00 0.00 N ATOM 398 CA HIS A 29 1.092 3.000 3.405 1.00 0.00 C ATOM 399 C HIS A 29 2.307 2.383 2.720 1.00 0.00 C ATOM 400 O HIS A 29 3.388 2.309 3.304 1.00 0.00 O ATOM 401 CB HIS A 29 0.244 1.904 4.051 1.00 0.00 C ATOM 402 CG HIS A 29 1.035 0.701 4.463 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.422 0.465 5.766 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.510 -0.338 3.737 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.103 -0.666 5.822 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.170 -1.173 4.605 1.00 0.00 N ATOM 0 H HIS A 29 -0.380 3.209 1.925 1.00 0.00 H new ATOM 0 HA HIS A 29 1.442 3.682 4.180 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.260 2.314 4.926 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.532 1.596 3.351 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.215 1.069 6.561 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.392 -0.483 2.673 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.532 -1.102 6.712 1.00 0.00 H new ATOM 414 N GLN A 30 2.122 1.943 1.480 1.00 0.00 N ATOM 415 CA GLN A 30 3.204 1.331 0.717 1.00 0.00 C ATOM 416 C GLN A 30 4.394 2.278 0.606 1.00 0.00 C ATOM 417 O GLN A 30 5.547 1.848 0.648 1.00 0.00 O ATOM 418 CB GLN A 30 2.715 0.941 -0.679 1.00 0.00 C ATOM 419 CG GLN A 30 1.621 -0.115 -0.668 1.00 0.00 C ATOM 420 CD GLN A 30 1.470 -0.813 -2.005 1.00 0.00 C ATOM 421 OE1 GLN A 30 1.245 -0.171 -3.031 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.595 -2.135 -2.000 1.00 0.00 N ATOM 0 H GLN A 30 1.234 1.999 0.982 1.00 0.00 H new ATOM 0 HA GLN A 30 3.525 0.433 1.245 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.344 1.831 -1.187 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.560 0.571 -1.260 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.843 -0.855 0.101 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.674 0.351 -0.397 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.782 -2.626 -1.126 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.505 -2.659 -2.870 1.00 0.00 H new ATOM 431 N ARG A 31 4.107 3.567 0.464 1.00 0.00 N ATOM 432 CA ARG A 31 5.154 4.575 0.345 1.00 0.00 C ATOM 433 C ARG A 31 6.208 4.394 1.434 1.00 0.00 C ATOM 434 O ARG A 31 7.349 4.832 1.285 1.00 0.00 O ATOM 435 CB ARG A 31 4.553 5.979 0.430 1.00 0.00 C ATOM 436 CG ARG A 31 3.608 6.166 1.606 1.00 0.00 C ATOM 437 CD ARG A 31 3.621 7.602 2.107 1.00 0.00 C ATOM 438 NE ARG A 31 3.340 7.684 3.538 1.00 0.00 N ATOM 439 CZ ARG A 31 3.331 8.824 4.221 1.00 0.00 C ATOM 440 NH1 ARG A 31 3.585 9.970 3.606 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.066 8.817 5.521 1.00 0.00 N ATOM 0 H ARG A 31 3.158 3.939 0.428 1.00 0.00 H new ATOM 0 HA ARG A 31 5.634 4.452 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.361 6.707 0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.016 6.192 -0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.596 5.892 1.308 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.895 5.494 2.415 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.594 8.049 1.902 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.881 8.184 1.558 1.00 0.00 H new ATOM 0 HE ARG A 31 3.140 6.819 4.040 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.788 9.978 2.606 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.578 10.844 4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.869 7.936 5.997 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.059 9.692 6.045 1.00 0.00 H new ATOM 455 N ILE A 32 5.818 3.747 2.527 1.00 0.00 N ATOM 456 CA ILE A 32 6.729 3.509 3.639 1.00 0.00 C ATOM 457 C ILE A 32 7.867 2.580 3.228 1.00 0.00 C ATOM 458 O ILE A 32 9.003 2.735 3.679 1.00 0.00 O ATOM 459 CB ILE A 32 5.995 2.898 4.847 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.734 1.409 4.615 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.689 3.636 5.101 1.00 0.00 C ATOM 462 CD1 ILE A 32 4.866 0.774 5.678 1.00 0.00 C ATOM 0 H ILE A 32 4.877 3.378 2.666 1.00 0.00 H new ATOM 0 HA ILE A 32 7.138 4.478 3.924 1.00 0.00 H new ATOM 0 HB ILE A 32 6.628 3.003 5.728 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.257 1.279 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.688 0.883 4.575 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.181 3.193 5.958 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.898 4.686 5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.050 3.559 4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.723 -0.282 5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.350 0.872 6.650 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.898 1.274 5.703 1.00 0.00 H new ATOM 474 N HIS A 33 7.556 1.616 2.368 1.00 0.00 N ATOM 475 CA HIS A 33 8.553 0.663 1.894 1.00 0.00 C ATOM 476 C HIS A 33 9.286 1.208 0.672 1.00 0.00 C ATOM 477 O HIS A 33 10.516 1.204 0.621 1.00 0.00 O ATOM 478 CB HIS A 33 7.892 -0.673 1.553 1.00 0.00 C ATOM 479 CG HIS A 33 7.018 -1.205 2.647 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.510 -1.632 3.863 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.676 -1.376 2.705 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.509 -2.044 4.620 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.385 -1.899 3.940 1.00 0.00 N ATOM 0 H HIS A 33 6.621 1.474 1.985 1.00 0.00 H new ATOM 0 HA HIS A 33 9.279 0.507 2.692 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.296 -0.554 0.648 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.667 -1.406 1.329 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.493 -1.630 4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.967 -1.144 1.924 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.594 -2.433 5.624 1.00 0.00 H new ATOM 491 N SER A 34 8.523 1.674 -0.311 1.00 0.00 N ATOM 492 CA SER A 34 9.100 2.218 -1.535 1.00 0.00 C ATOM 493 C SER A 34 10.048 3.371 -1.223 1.00 0.00 C ATOM 494 O SER A 34 9.955 3.998 -0.169 1.00 0.00 O ATOM 495 CB SER A 34 7.993 2.693 -2.479 1.00 0.00 C ATOM 496 OG SER A 34 8.447 2.727 -3.821 1.00 0.00 O ATOM 0 H SER A 34 7.503 1.686 -0.284 1.00 0.00 H new ATOM 0 HA SER A 34 9.668 1.426 -2.023 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.133 2.028 -2.400 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.657 3.686 -2.180 1.00 0.00 H new ATOM 0 HG SER A 34 7.721 3.032 -4.404 1.00 0.00 H new ATOM 502 N GLY A 35 10.962 3.646 -2.149 1.00 0.00 N ATOM 503 CA GLY A 35 11.914 4.723 -1.955 1.00 0.00 C ATOM 504 C GLY A 35 12.629 5.103 -3.237 1.00 0.00 C ATOM 505 O GLY A 35 12.152 4.805 -4.332 1.00 0.00 O ATOM 0 H GLY A 35 11.060 3.142 -3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.395 5.596 -1.560 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.649 4.424 -1.208 1.00 0.00 H new ATOM 509 N GLU A 36 13.774 5.764 -3.101 1.00 0.00 N ATOM 510 CA GLU A 36 14.553 6.187 -4.259 1.00 0.00 C ATOM 511 C GLU A 36 15.562 5.113 -4.658 1.00 0.00 C ATOM 512 O GLU A 36 16.071 4.379 -3.812 1.00 0.00 O ATOM 513 CB GLU A 36 15.281 7.500 -3.960 1.00 0.00 C ATOM 514 CG GLU A 36 16.489 7.333 -3.054 1.00 0.00 C ATOM 515 CD GLU A 36 16.146 7.502 -1.587 1.00 0.00 C ATOM 516 OE1 GLU A 36 15.004 7.174 -1.202 1.00 0.00 O ATOM 517 OE2 GLU A 36 17.021 7.961 -0.823 1.00 0.00 O ATOM 0 H GLU A 36 14.183 6.018 -2.202 1.00 0.00 H new ATOM 0 HA GLU A 36 13.865 6.342 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 36 15.601 7.950 -4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 36 14.582 8.196 -3.495 1.00 0.00 H new ATOM 0 HG2 GLU A 36 16.922 6.345 -3.210 1.00 0.00 H new ATOM 0 HG3 GLU A 36 17.250 8.062 -3.332 1.00 0.00 H new ATOM 524 N LYS A 37 15.845 5.028 -5.954 1.00 0.00 N ATOM 525 CA LYS A 37 16.792 4.046 -6.467 1.00 0.00 C ATOM 526 C LYS A 37 18.201 4.331 -5.958 1.00 0.00 C ATOM 527 O LYS A 37 18.561 5.470 -5.659 1.00 0.00 O ATOM 528 CB LYS A 37 16.781 4.049 -7.998 1.00 0.00 C ATOM 529 CG LYS A 37 17.485 5.248 -8.609 1.00 0.00 C ATOM 530 CD LYS A 37 16.526 6.407 -8.826 1.00 0.00 C ATOM 531 CE LYS A 37 17.182 7.534 -9.608 1.00 0.00 C ATOM 532 NZ LYS A 37 18.111 8.330 -8.759 1.00 0.00 N ATOM 0 H LYS A 37 15.432 5.628 -6.668 1.00 0.00 H new ATOM 0 HA LYS A 37 16.488 3.063 -6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 37 17.256 3.137 -8.358 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.748 4.029 -8.346 1.00 0.00 H new ATOM 0 HG2 LYS A 37 18.298 5.565 -7.956 1.00 0.00 H new ATOM 0 HG3 LYS A 37 17.933 4.962 -9.561 1.00 0.00 H new ATOM 0 HD2 LYS A 37 15.644 6.056 -9.362 1.00 0.00 H new ATOM 0 HD3 LYS A 37 16.184 6.783 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 37 17.729 7.118 -10.454 1.00 0.00 H new ATOM 0 HE3 LYS A 37 16.412 8.189 -10.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.538 9.088 -9.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.584 8.748 -7.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 18.860 7.711 -8.389 1.00 0.00 H new ATOM 546 N PRO A 38 19.020 3.274 -5.857 1.00 0.00 N ATOM 547 CA PRO A 38 20.403 3.386 -5.386 1.00 0.00 C ATOM 548 C PRO A 38 21.300 4.108 -6.386 1.00 0.00 C ATOM 549 O PRO A 38 20.868 4.451 -7.487 1.00 0.00 O ATOM 550 CB PRO A 38 20.844 1.928 -5.228 1.00 0.00 C ATOM 551 CG PRO A 38 19.978 1.167 -6.172 1.00 0.00 C ATOM 552 CD PRO A 38 18.658 1.887 -6.196 1.00 0.00 C ATOM 0 HA PRO A 38 20.474 3.969 -4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 38 21.899 1.805 -5.472 1.00 0.00 H new ATOM 0 HB3 PRO A 38 20.711 1.583 -4.203 1.00 0.00 H new ATOM 0 HG2 PRO A 38 20.422 1.132 -7.167 1.00 0.00 H new ATOM 0 HG3 PRO A 38 19.854 0.135 -5.842 1.00 0.00 H new ATOM 0 HD2 PRO A 38 18.183 1.823 -7.175 1.00 0.00 H new ATOM 0 HD3 PRO A 38 17.958 1.467 -5.474 1.00 0.00 H new ATOM 560 N SER A 39 22.550 4.336 -5.996 1.00 0.00 N ATOM 561 CA SER A 39 23.506 5.021 -6.858 1.00 0.00 C ATOM 562 C SER A 39 24.101 4.059 -7.882 1.00 0.00 C ATOM 563 O SER A 39 24.677 3.032 -7.525 1.00 0.00 O ATOM 564 CB SER A 39 24.623 5.646 -6.020 1.00 0.00 C ATOM 565 OG SER A 39 24.104 6.593 -5.103 1.00 0.00 O ATOM 0 H SER A 39 22.924 4.057 -5.089 1.00 0.00 H new ATOM 0 HA SER A 39 22.976 5.810 -7.392 1.00 0.00 H new ATOM 0 HB2 SER A 39 25.156 4.865 -5.478 1.00 0.00 H new ATOM 0 HB3 SER A 39 25.347 6.129 -6.676 1.00 0.00 H new ATOM 0 HG SER A 39 24.838 6.977 -4.578 1.00 0.00 H new ATOM 571 N GLY A 40 23.956 4.400 -9.159 1.00 0.00 N ATOM 572 CA GLY A 40 24.483 3.557 -10.216 1.00 0.00 C ATOM 573 C GLY A 40 25.629 4.210 -10.962 1.00 0.00 C ATOM 574 O GLY A 40 26.323 5.081 -10.436 1.00 0.00 O ATOM 0 H GLY A 40 23.483 5.245 -9.480 1.00 0.00 H new ATOM 0 HA2 GLY A 40 24.823 2.614 -9.789 1.00 0.00 H new ATOM 0 HA3 GLY A 40 23.685 3.319 -10.919 1.00 0.00 H new ATOM 578 N PRO A 41 25.843 3.786 -12.216 1.00 0.00 N ATOM 579 CA PRO A 41 26.914 4.322 -13.061 1.00 0.00 C ATOM 580 C PRO A 41 26.650 5.762 -13.489 1.00 0.00 C ATOM 581 O PRO A 41 26.108 6.010 -14.566 1.00 0.00 O ATOM 582 CB PRO A 41 26.905 3.393 -14.278 1.00 0.00 C ATOM 583 CG PRO A 41 25.516 2.856 -14.334 1.00 0.00 C ATOM 584 CD PRO A 41 25.055 2.751 -12.906 1.00 0.00 C ATOM 0 HA PRO A 41 27.869 4.352 -12.537 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.158 3.933 -15.190 1.00 0.00 H new ATOM 0 HB3 PRO A 41 27.635 2.591 -14.170 1.00 0.00 H new ATOM 0 HG2 PRO A 41 24.865 3.517 -14.907 1.00 0.00 H new ATOM 0 HG3 PRO A 41 25.493 1.883 -14.824 1.00 0.00 H new ATOM 0 HD2 PRO A 41 23.984 2.934 -12.815 1.00 0.00 H new ATOM 0 HD3 PRO A 41 25.245 1.760 -12.494 1.00 0.00 H new ATOM 592 N SER A 42 27.037 6.707 -12.638 1.00 0.00 N ATOM 593 CA SER A 42 26.839 8.123 -12.927 1.00 0.00 C ATOM 594 C SER A 42 27.378 8.476 -14.310 1.00 0.00 C ATOM 595 O SER A 42 26.691 9.107 -15.113 1.00 0.00 O ATOM 596 CB SER A 42 27.525 8.983 -11.864 1.00 0.00 C ATOM 597 OG SER A 42 26.702 9.136 -10.721 1.00 0.00 O ATOM 0 H SER A 42 27.489 6.518 -11.743 1.00 0.00 H new ATOM 0 HA SER A 42 25.768 8.325 -12.912 1.00 0.00 H new ATOM 0 HB2 SER A 42 28.471 8.524 -11.576 1.00 0.00 H new ATOM 0 HB3 SER A 42 27.760 9.963 -12.280 1.00 0.00 H new ATOM 0 HG SER A 42 27.164 9.688 -10.056 1.00 0.00 H new ATOM 603 N SER A 43 28.613 8.064 -14.579 1.00 0.00 N ATOM 604 CA SER A 43 29.247 8.339 -15.863 1.00 0.00 C ATOM 605 C SER A 43 28.316 7.981 -17.017 1.00 0.00 C ATOM 606 O SER A 43 28.177 8.740 -17.976 1.00 0.00 O ATOM 607 CB SER A 43 30.556 7.557 -15.987 1.00 0.00 C ATOM 608 OG SER A 43 31.644 8.297 -15.464 1.00 0.00 O ATOM 0 H SER A 43 29.194 7.539 -13.925 1.00 0.00 H new ATOM 0 HA SER A 43 29.463 9.406 -15.912 1.00 0.00 H new ATOM 0 HB2 SER A 43 30.468 6.609 -15.456 1.00 0.00 H new ATOM 0 HB3 SER A 43 30.744 7.320 -17.034 1.00 0.00 H new ATOM 0 HG SER A 43 32.468 7.774 -15.554 1.00 0.00 H new ATOM 614 N GLY A 44 27.678 6.819 -16.917 1.00 0.00 N ATOM 615 CA GLY A 44 26.768 6.379 -17.958 1.00 0.00 C ATOM 616 C GLY A 44 25.861 5.255 -17.499 1.00 0.00 C ATOM 617 O GLY A 44 24.986 5.493 -16.668 1.00 0.00 O ATOM 0 H GLY A 44 27.775 6.174 -16.133 1.00 0.00 H new ATOM 0 HA2 GLY A 44 26.159 7.222 -18.284 1.00 0.00 H new ATOM 0 HA3 GLY A 44 27.343 6.047 -18.823 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.547 -2.554 3.962 1.00 0.00 ZN