USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=16 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 Set 1.1: A 22 GLN : amide:sc= -0.262 K(o=-0.56,f=0.21) USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= -0.297 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+ -164:sc= -0.0305 (180deg=-0.255) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc=-0.00432 (180deg=-0.738) USER MOD Single : A 14 ASN : amide:sc= -0.204 K(o=-0.2,f=-0.82) 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.389) USER MOD Single : A 39 SER OG : rot 37:sc= 0.389 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0337 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.020 -20.070 3.092 1.00 0.00 N ATOM 2 CA GLY A 1 -20.867 -19.579 3.825 1.00 0.00 C ATOM 3 C GLY A 1 -21.096 -18.199 4.409 1.00 0.00 C ATOM 4 O GLY A 1 -21.944 -18.020 5.283 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.813 -21.016 2.713 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.840 -20.124 3.730 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.234 -19.422 2.307 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.628 -20.275 4.629 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.003 -19.550 3.161 1.00 0.00 H new ATOM 8 N SER A 2 -20.337 -17.220 3.925 1.00 0.00 N ATOM 9 CA SER A 2 -20.458 -15.850 4.408 1.00 0.00 C ATOM 10 C SER A 2 -21.469 -15.067 3.576 1.00 0.00 C ATOM 11 O SER A 2 -21.627 -15.311 2.380 1.00 0.00 O ATOM 12 CB SER A 2 -19.098 -15.151 4.368 1.00 0.00 C ATOM 13 OG SER A 2 -19.205 -13.801 4.787 1.00 0.00 O ATOM 0 H SER A 2 -19.632 -17.351 3.199 1.00 0.00 H new ATOM 0 HA SER A 2 -20.811 -15.885 5.439 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.395 -15.680 5.011 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.695 -15.190 3.356 1.00 0.00 H new ATOM 0 HG SER A 2 -18.322 -13.377 4.754 1.00 0.00 H new ATOM 19 N SER A 3 -22.152 -14.125 4.219 1.00 0.00 N ATOM 20 CA SER A 3 -23.151 -13.308 3.540 1.00 0.00 C ATOM 21 C SER A 3 -22.573 -11.950 3.156 1.00 0.00 C ATOM 22 O SER A 3 -21.450 -11.612 3.529 1.00 0.00 O ATOM 23 CB SER A 3 -24.378 -13.118 4.435 1.00 0.00 C ATOM 24 OG SER A 3 -25.153 -14.302 4.496 1.00 0.00 O ATOM 0 H SER A 3 -22.032 -13.909 5.209 1.00 0.00 H new ATOM 0 HA SER A 3 -23.450 -13.826 2.629 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.060 -12.836 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.988 -12.300 4.052 1.00 0.00 H new ATOM 0 HG SER A 3 -25.930 -14.155 5.075 1.00 0.00 H new ATOM 30 N GLY A 4 -23.349 -11.173 2.406 1.00 0.00 N ATOM 31 CA GLY A 4 -22.898 -9.861 1.982 1.00 0.00 C ATOM 32 C GLY A 4 -21.535 -9.902 1.319 1.00 0.00 C ATOM 33 O GLY A 4 -20.542 -9.462 1.898 1.00 0.00 O ATOM 0 H GLY A 4 -24.282 -11.429 2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -23.624 -9.438 1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.859 -9.197 2.846 1.00 0.00 H new ATOM 37 N SER A 5 -21.487 -10.433 0.102 1.00 0.00 N ATOM 38 CA SER A 5 -20.235 -10.536 -0.638 1.00 0.00 C ATOM 39 C SER A 5 -20.481 -10.427 -2.140 1.00 0.00 C ATOM 40 O SER A 5 -21.256 -11.195 -2.710 1.00 0.00 O ATOM 41 CB SER A 5 -19.536 -11.859 -0.319 1.00 0.00 C ATOM 42 OG SER A 5 -18.504 -12.128 -1.252 1.00 0.00 O ATOM 0 H SER A 5 -22.301 -10.799 -0.393 1.00 0.00 H new ATOM 0 HA SER A 5 -19.592 -9.711 -0.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.120 -11.821 0.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.263 -12.671 -0.332 1.00 0.00 H new ATOM 0 HG SER A 5 -18.072 -12.978 -1.026 1.00 0.00 H new ATOM 48 N SER A 6 -19.816 -9.468 -2.775 1.00 0.00 N ATOM 49 CA SER A 6 -19.964 -9.255 -4.210 1.00 0.00 C ATOM 50 C SER A 6 -18.968 -10.106 -4.991 1.00 0.00 C ATOM 51 O SER A 6 -19.340 -10.816 -5.925 1.00 0.00 O ATOM 52 CB SER A 6 -19.766 -7.776 -4.551 1.00 0.00 C ATOM 53 OG SER A 6 -20.787 -6.979 -3.976 1.00 0.00 O ATOM 0 H SER A 6 -19.169 -8.825 -2.318 1.00 0.00 H new ATOM 0 HA SER A 6 -20.973 -9.554 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.793 -7.443 -4.189 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.765 -7.646 -5.633 1.00 0.00 H new ATOM 0 HG SER A 6 -20.637 -6.038 -4.207 1.00 0.00 H new ATOM 59 N GLY A 7 -17.699 -10.030 -4.601 1.00 0.00 N ATOM 60 CA GLY A 7 -16.669 -10.798 -5.275 1.00 0.00 C ATOM 61 C GLY A 7 -15.380 -10.018 -5.441 1.00 0.00 C ATOM 62 O GLY A 7 -14.796 -9.991 -6.525 1.00 0.00 O ATOM 0 H GLY A 7 -17.366 -9.450 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.469 -11.708 -4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.033 -11.106 -6.255 1.00 0.00 H new ATOM 66 N LYS A 8 -14.934 -9.379 -4.364 1.00 0.00 N ATOM 67 CA LYS A 8 -13.705 -8.594 -4.394 1.00 0.00 C ATOM 68 C LYS A 8 -12.763 -9.014 -3.270 1.00 0.00 C ATOM 69 O LYS A 8 -13.198 -9.543 -2.247 1.00 0.00 O ATOM 70 CB LYS A 8 -14.027 -7.102 -4.273 1.00 0.00 C ATOM 71 CG LYS A 8 -13.011 -6.204 -4.958 1.00 0.00 C ATOM 72 CD LYS A 8 -13.155 -6.252 -6.470 1.00 0.00 C ATOM 73 CE LYS A 8 -12.305 -5.186 -7.145 1.00 0.00 C ATOM 74 NZ LYS A 8 -12.810 -3.814 -6.864 1.00 0.00 N ATOM 0 H LYS A 8 -15.405 -9.389 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.209 -8.777 -5.347 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.012 -6.915 -4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.083 -6.835 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.139 -5.178 -4.612 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.004 -6.512 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.862 -7.237 -6.833 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.201 -6.111 -6.742 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.274 -5.271 -6.800 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.296 -5.356 -8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.390 -3.144 -7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.845 -3.799 -6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.548 -3.539 -5.896 1.00 0.00 H new ATOM 88 N LYS A 9 -11.471 -8.774 -3.467 1.00 0.00 N ATOM 89 CA LYS A 9 -10.467 -9.125 -2.469 1.00 0.00 C ATOM 90 C LYS A 9 -9.998 -7.887 -1.711 1.00 0.00 C ATOM 91 O LYS A 9 -10.065 -6.763 -2.208 1.00 0.00 O ATOM 92 CB LYS A 9 -9.273 -9.810 -3.137 1.00 0.00 C ATOM 93 CG LYS A 9 -9.562 -11.230 -3.592 1.00 0.00 C ATOM 94 CD LYS A 9 -8.316 -11.905 -4.139 1.00 0.00 C ATOM 95 CE LYS A 9 -7.549 -12.630 -3.043 1.00 0.00 C ATOM 96 NZ LYS A 9 -6.539 -11.748 -2.396 1.00 0.00 N ATOM 0 H LYS A 9 -11.094 -8.338 -4.309 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.922 -9.814 -1.758 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.960 -9.218 -3.997 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.436 -9.824 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.953 -11.809 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.336 -11.217 -4.359 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.597 -12.614 -4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.671 -11.159 -4.604 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.248 -12.994 -2.290 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.051 -13.503 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.763 -12.328 -2.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.162 -11.080 -3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.986 -11.219 -1.620 1.00 0.00 H new ATOM 110 N PRO A 10 -9.510 -8.096 -0.479 1.00 0.00 N ATOM 111 CA PRO A 10 -9.019 -7.010 0.373 1.00 0.00 C ATOM 112 C PRO A 10 -7.717 -6.409 -0.147 1.00 0.00 C ATOM 113 O PRO A 10 -7.037 -7.005 -0.983 1.00 0.00 O ATOM 114 CB PRO A 10 -8.791 -7.693 1.723 1.00 0.00 C ATOM 115 CG PRO A 10 -8.557 -9.126 1.388 1.00 0.00 C ATOM 116 CD PRO A 10 -9.401 -9.411 0.177 1.00 0.00 C ATOM 0 HA PRO A 10 -9.720 -6.176 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.936 -7.264 2.244 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.655 -7.575 2.377 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.503 -9.311 1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.837 -9.772 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.932 -10.148 -0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.379 -9.805 0.452 1.00 0.00 H new ATOM 124 N LEU A 11 -7.375 -5.227 0.353 1.00 0.00 N ATOM 125 CA LEU A 11 -6.154 -4.545 -0.061 1.00 0.00 C ATOM 126 C LEU A 11 -5.038 -4.764 0.955 1.00 0.00 C ATOM 127 O LEU A 11 -5.031 -4.156 2.026 1.00 0.00 O ATOM 128 CB LEU A 11 -6.415 -3.048 -0.234 1.00 0.00 C ATOM 129 CG LEU A 11 -7.588 -2.672 -1.141 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.789 -1.165 -1.156 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.360 -3.196 -2.552 1.00 0.00 C ATOM 0 H LEU A 11 -7.926 -4.721 1.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.839 -4.965 -1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.589 -2.614 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.512 -2.585 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.492 -3.134 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.628 -0.916 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.998 -0.816 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.886 -0.681 -1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.204 -2.919 -3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.446 -2.763 -2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.266 -4.282 -2.526 1.00 0.00 H new ATOM 143 N VAL A 12 -4.093 -5.634 0.611 1.00 0.00 N ATOM 144 CA VAL A 12 -2.969 -5.930 1.492 1.00 0.00 C ATOM 145 C VAL A 12 -1.641 -5.613 0.814 1.00 0.00 C ATOM 146 O VAL A 12 -1.486 -5.806 -0.392 1.00 0.00 O ATOM 147 CB VAL A 12 -2.972 -7.408 1.927 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.434 -8.300 0.785 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.591 -7.822 2.413 1.00 0.00 C ATOM 0 H VAL A 12 -4.084 -6.146 -0.271 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.082 -5.299 2.374 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.673 -7.525 2.753 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.430 -9.340 1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.444 -8.017 0.488 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.760 -8.183 -0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.611 -8.869 2.716 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.868 -7.691 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.304 -7.203 3.263 1.00 0.00 H new ATOM 159 N CYS A 13 -0.685 -5.127 1.597 1.00 0.00 N ATOM 160 CA CYS A 13 0.632 -4.783 1.073 1.00 0.00 C ATOM 161 C CYS A 13 1.434 -6.040 0.749 1.00 0.00 C ATOM 162 O CYS A 13 1.727 -6.845 1.631 1.00 0.00 O ATOM 163 CB CYS A 13 1.396 -3.923 2.082 1.00 0.00 C ATOM 164 SG CYS A 13 3.075 -3.464 1.546 1.00 0.00 S ATOM 0 H CYS A 13 -0.797 -4.962 2.597 1.00 0.00 H new ATOM 0 HA CYS A 13 0.493 -4.215 0.153 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.826 -3.014 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.462 -4.463 3.027 1.00 0.00 H new ATOM 169 N ASN A 14 1.785 -6.199 -0.523 1.00 0.00 N ATOM 170 CA ASN A 14 2.553 -7.358 -0.964 1.00 0.00 C ATOM 171 C ASN A 14 3.993 -7.277 -0.468 1.00 0.00 C ATOM 172 O ASN A 14 4.745 -8.247 -0.555 1.00 0.00 O ATOM 173 CB ASN A 14 2.532 -7.458 -2.491 1.00 0.00 C ATOM 174 CG ASN A 14 3.055 -8.791 -2.990 1.00 0.00 C ATOM 175 OD1 ASN A 14 4.264 -9.007 -3.066 1.00 0.00 O ATOM 176 ND2 ASN A 14 2.142 -9.693 -3.333 1.00 0.00 N ATOM 0 H ASN A 14 1.550 -5.541 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 14 2.092 -8.251 -0.542 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.512 -7.314 -2.848 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.134 -6.653 -2.913 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.433 -10.608 -3.676 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.150 -9.470 -3.253 1.00 0.00 H new ATOM 183 N GLU A 15 4.370 -6.113 0.051 1.00 0.00 N ATOM 184 CA GLU A 15 5.721 -5.905 0.561 1.00 0.00 C ATOM 185 C GLU A 15 5.865 -6.478 1.967 1.00 0.00 C ATOM 186 O GLU A 15 6.841 -7.166 2.273 1.00 0.00 O ATOM 187 CB GLU A 15 6.064 -4.414 0.567 1.00 0.00 C ATOM 188 CG GLU A 15 5.569 -3.670 -0.661 1.00 0.00 C ATOM 189 CD GLU A 15 6.586 -3.659 -1.786 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.792 -3.520 -1.494 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.174 -3.789 -2.958 1.00 0.00 O ATOM 0 H GLU A 15 3.760 -5.300 0.130 1.00 0.00 H new ATOM 0 HA GLU A 15 6.415 -6.427 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.634 -3.955 1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.145 -4.299 0.639 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.647 -4.132 -1.014 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.326 -2.644 -0.386 1.00 0.00 H new ATOM 198 N CYS A 16 4.889 -6.190 2.821 1.00 0.00 N ATOM 199 CA CYS A 16 4.906 -6.674 4.196 1.00 0.00 C ATOM 200 C CYS A 16 3.752 -7.641 4.446 1.00 0.00 C ATOM 201 O CYS A 16 3.902 -8.633 5.158 1.00 0.00 O ATOM 202 CB CYS A 16 4.823 -5.500 5.173 1.00 0.00 C ATOM 203 SG CYS A 16 3.273 -4.549 5.064 1.00 0.00 S ATOM 0 H CYS A 16 4.075 -5.623 2.584 1.00 0.00 H new ATOM 0 HA CYS A 16 5.844 -7.206 4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.934 -5.879 6.189 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.662 -4.829 4.990 1.00 0.00 H new ATOM 208 N GLY A 17 2.599 -7.344 3.854 1.00 0.00 N ATOM 209 CA GLY A 17 1.436 -8.196 4.025 1.00 0.00 C ATOM 210 C GLY A 17 0.436 -7.622 5.009 1.00 0.00 C ATOM 211 O GLY A 17 -0.128 -8.348 5.827 1.00 0.00 O ATOM 0 H GLY A 17 2.449 -6.529 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.950 -8.340 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.757 -9.179 4.370 1.00 0.00 H new ATOM 215 N LYS A 18 0.217 -6.314 4.932 1.00 0.00 N ATOM 216 CA LYS A 18 -0.721 -5.641 5.822 1.00 0.00 C ATOM 217 C LYS A 18 -2.013 -5.293 5.089 1.00 0.00 C ATOM 218 O LYS A 18 -2.006 -4.523 4.128 1.00 0.00 O ATOM 219 CB LYS A 18 -0.090 -4.371 6.396 1.00 0.00 C ATOM 220 CG LYS A 18 -0.675 -3.952 7.734 1.00 0.00 C ATOM 221 CD LYS A 18 -0.025 -2.680 8.253 1.00 0.00 C ATOM 222 CE LYS A 18 -0.198 -2.540 9.758 1.00 0.00 C ATOM 223 NZ LYS A 18 -1.619 -2.306 10.133 1.00 0.00 N ATOM 0 H LYS A 18 0.677 -5.698 4.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.960 -6.322 6.639 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.982 -4.528 6.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.218 -3.557 5.682 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.749 -3.797 7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.538 -4.754 8.459 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.037 -2.686 8.007 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.463 -1.816 7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.164 -3.443 10.251 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.414 -1.713 10.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.695 -2.216 11.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.957 -1.431 9.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.199 -3.107 9.812 1.00 0.00 H new ATOM 237 N THR A 19 -3.122 -5.863 5.550 1.00 0.00 N ATOM 238 CA THR A 19 -4.421 -5.613 4.939 1.00 0.00 C ATOM 239 C THR A 19 -4.929 -4.216 5.279 1.00 0.00 C ATOM 240 O THR A 19 -4.471 -3.595 6.238 1.00 0.00 O ATOM 241 CB THR A 19 -5.465 -6.651 5.393 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.630 -6.590 6.814 1.00 0.00 O ATOM 243 CG2 THR A 19 -5.045 -8.055 4.986 1.00 0.00 C ATOM 0 H THR A 19 -3.146 -6.501 6.345 1.00 0.00 H new ATOM 0 HA THR A 19 -4.284 -5.694 3.861 1.00 0.00 H new ATOM 0 HB THR A 19 -6.412 -6.417 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.296 -7.251 7.095 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.798 -8.770 5.317 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.949 -8.106 3.901 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.087 -8.296 5.447 1.00 0.00 H new ATOM 251 N PHE A 20 -5.877 -3.728 4.487 1.00 0.00 N ATOM 252 CA PHE A 20 -6.447 -2.403 4.704 1.00 0.00 C ATOM 253 C PHE A 20 -7.906 -2.359 4.258 1.00 0.00 C ATOM 254 O PHE A 20 -8.383 -3.260 3.569 1.00 0.00 O ATOM 255 CB PHE A 20 -5.639 -1.347 3.947 1.00 0.00 C ATOM 256 CG PHE A 20 -4.193 -1.296 4.350 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.794 -0.569 5.460 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.232 -1.977 3.620 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.464 -0.520 5.832 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.901 -1.933 3.987 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.516 -1.204 5.096 1.00 0.00 C ATOM 0 H PHE A 20 -6.267 -4.230 3.689 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.405 -2.187 5.772 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.703 -1.550 2.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.089 -0.368 4.114 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.531 -0.034 6.041 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.527 -2.549 2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.166 0.053 6.698 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.162 -2.468 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.476 -1.169 5.387 1.00 0.00 H new ATOM 271 N ARG A 21 -8.609 -1.304 4.658 1.00 0.00 N ATOM 272 CA ARG A 21 -10.013 -1.143 4.302 1.00 0.00 C ATOM 273 C ARG A 21 -10.185 -0.051 3.250 1.00 0.00 C ATOM 274 O ARG A 21 -11.013 -0.171 2.347 1.00 0.00 O ATOM 275 CB ARG A 21 -10.840 -0.805 5.544 1.00 0.00 C ATOM 276 CG ARG A 21 -12.299 -1.218 5.435 1.00 0.00 C ATOM 277 CD ARG A 21 -13.129 -0.154 4.734 1.00 0.00 C ATOM 278 NE ARG A 21 -13.098 1.121 5.446 1.00 0.00 N ATOM 279 CZ ARG A 21 -13.905 1.416 6.459 1.00 0.00 C ATOM 280 NH1 ARG A 21 -14.801 0.533 6.878 1.00 0.00 N ATOM 281 NH2 ARG A 21 -13.817 2.598 7.057 1.00 0.00 N ATOM 0 H ARG A 21 -8.229 -0.549 5.228 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.367 -2.085 3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.396 -1.295 6.410 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.788 0.269 5.724 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.372 -2.157 4.887 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.703 -1.398 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.755 -0.012 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.160 -0.497 4.648 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.420 1.823 5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.872 -0.377 6.422 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.419 0.763 7.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.129 3.281 6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.437 2.823 7.835 1.00 0.00 H new ATOM 295 N GLN A 22 -9.399 1.013 3.375 1.00 0.00 N ATOM 296 CA GLN A 22 -9.466 2.127 2.436 1.00 0.00 C ATOM 297 C GLN A 22 -8.308 2.073 1.445 1.00 0.00 C ATOM 298 O GLN A 22 -7.167 1.810 1.823 1.00 0.00 O ATOM 299 CB GLN A 22 -9.448 3.458 3.189 1.00 0.00 C ATOM 300 CG GLN A 22 -10.555 3.588 4.222 1.00 0.00 C ATOM 301 CD GLN A 22 -10.229 4.600 5.303 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.534 5.786 5.172 1.00 0.00 O ATOM 303 NE2 GLN A 22 -9.606 4.136 6.380 1.00 0.00 N ATOM 0 H GLN A 22 -8.708 1.128 4.117 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.400 2.046 1.880 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.484 3.572 3.685 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.535 4.273 2.471 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.479 3.880 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.734 2.616 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.372 3.145 6.447 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.361 4.770 7.140 1.00 0.00 H new ATOM 312 N SER A 23 -8.610 2.325 0.176 1.00 0.00 N ATOM 313 CA SER A 23 -7.595 2.301 -0.871 1.00 0.00 C ATOM 314 C SER A 23 -6.404 3.177 -0.492 1.00 0.00 C ATOM 315 O SER A 23 -5.255 2.836 -0.773 1.00 0.00 O ATOM 316 CB SER A 23 -8.189 2.776 -2.198 1.00 0.00 C ATOM 317 OG SER A 23 -8.545 4.146 -2.137 1.00 0.00 O ATOM 0 H SER A 23 -9.549 2.548 -0.153 1.00 0.00 H new ATOM 0 HA SER A 23 -7.248 1.274 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.467 2.620 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.068 2.179 -2.441 1.00 0.00 H new ATOM 0 HG SER A 23 -8.921 4.425 -2.998 1.00 0.00 H new ATOM 323 N SER A 24 -6.688 4.307 0.147 1.00 0.00 N ATOM 324 CA SER A 24 -5.642 5.234 0.562 1.00 0.00 C ATOM 325 C SER A 24 -4.773 4.619 1.655 1.00 0.00 C ATOM 326 O SER A 24 -3.547 4.730 1.625 1.00 0.00 O ATOM 327 CB SER A 24 -6.258 6.542 1.060 1.00 0.00 C ATOM 328 OG SER A 24 -7.156 7.079 0.104 1.00 0.00 O ATOM 0 H SER A 24 -7.634 4.603 0.389 1.00 0.00 H new ATOM 0 HA SER A 24 -5.013 5.444 -0.303 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.784 6.366 1.999 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.468 7.264 1.267 1.00 0.00 H new ATOM 0 HG SER A 24 -7.538 7.914 0.447 1.00 0.00 H new ATOM 334 N CYS A 25 -5.418 3.972 2.620 1.00 0.00 N ATOM 335 CA CYS A 25 -4.705 3.340 3.725 1.00 0.00 C ATOM 336 C CYS A 25 -3.533 2.510 3.212 1.00 0.00 C ATOM 337 O CYS A 25 -2.393 2.692 3.643 1.00 0.00 O ATOM 338 CB CYS A 25 -5.656 2.456 4.533 1.00 0.00 C ATOM 339 SG CYS A 25 -6.551 3.334 5.836 1.00 0.00 S ATOM 0 H CYS A 25 -6.432 3.871 2.660 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.315 4.127 4.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.378 2.001 3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.086 1.643 4.983 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.331 2.504 6.462 1.00 0.00 H new ATOM 345 N LEU A 26 -3.820 1.598 2.290 1.00 0.00 N ATOM 346 CA LEU A 26 -2.789 0.737 1.718 1.00 0.00 C ATOM 347 C LEU A 26 -1.786 1.553 0.909 1.00 0.00 C ATOM 348 O LEU A 26 -0.592 1.563 1.211 1.00 0.00 O ATOM 349 CB LEU A 26 -3.426 -0.334 0.831 1.00 0.00 C ATOM 350 CG LEU A 26 -2.472 -1.097 -0.089 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.634 -2.083 0.710 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.249 -1.817 -1.182 1.00 0.00 C ATOM 0 H LEU A 26 -4.757 1.435 1.922 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.258 0.253 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.934 -1.054 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.191 0.140 0.216 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.800 -0.380 -0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.961 -2.617 0.039 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.050 -1.544 1.456 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.289 -2.797 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.555 -2.355 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.945 -2.523 -0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.805 -1.089 -1.773 1.00 0.00 H new ATOM 364 N SER A 27 -2.279 2.238 -0.118 1.00 0.00 N ATOM 365 CA SER A 27 -1.425 3.056 -0.971 1.00 0.00 C ATOM 366 C SER A 27 -0.534 3.968 -0.134 1.00 0.00 C ATOM 367 O SER A 27 0.691 3.846 -0.151 1.00 0.00 O ATOM 368 CB SER A 27 -2.276 3.894 -1.927 1.00 0.00 C ATOM 369 OG SER A 27 -2.731 3.115 -3.020 1.00 0.00 O ATOM 0 H SER A 27 -3.265 2.243 -0.379 1.00 0.00 H new ATOM 0 HA SER A 27 -0.788 2.389 -1.552 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.130 4.308 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.692 4.737 -2.295 1.00 0.00 H new ATOM 0 HG SER A 27 -3.274 3.673 -3.616 1.00 0.00 H new ATOM 375 N LYS A 28 -1.158 4.883 0.600 1.00 0.00 N ATOM 376 CA LYS A 28 -0.424 5.817 1.446 1.00 0.00 C ATOM 377 C LYS A 28 0.575 5.079 2.332 1.00 0.00 C ATOM 378 O LYS A 28 1.489 5.685 2.892 1.00 0.00 O ATOM 379 CB LYS A 28 -1.394 6.621 2.314 1.00 0.00 C ATOM 380 CG LYS A 28 -2.161 7.684 1.546 1.00 0.00 C ATOM 381 CD LYS A 28 -1.290 8.892 1.247 1.00 0.00 C ATOM 382 CE LYS A 28 -2.071 9.977 0.522 1.00 0.00 C ATOM 383 NZ LYS A 28 -1.172 10.992 -0.093 1.00 0.00 N ATOM 0 H LYS A 28 -2.171 4.998 0.626 1.00 0.00 H new ATOM 0 HA LYS A 28 0.126 6.500 0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.104 5.937 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.837 7.098 3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.533 7.262 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.031 7.996 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.889 9.292 2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.439 8.586 0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.689 9.523 -0.252 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.747 10.468 1.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.743 11.714 -0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.600 11.444 0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.544 10.529 -0.781 1.00 0.00 H new ATOM 397 N HIS A 29 0.395 3.767 2.453 1.00 0.00 N ATOM 398 CA HIS A 29 1.282 2.946 3.270 1.00 0.00 C ATOM 399 C HIS A 29 2.372 2.308 2.413 1.00 0.00 C ATOM 400 O HIS A 29 3.511 2.158 2.854 1.00 0.00 O ATOM 401 CB HIS A 29 0.485 1.861 3.994 1.00 0.00 C ATOM 402 CG HIS A 29 1.274 0.617 4.264 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.765 0.293 5.511 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.656 -0.385 3.438 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.416 -0.855 5.441 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.364 -1.287 4.194 1.00 0.00 N ATOM 0 H HIS A 29 -0.356 3.250 1.996 1.00 0.00 H new ATOM 0 HA HIS A 29 1.756 3.591 4.010 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.118 2.261 4.939 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.389 1.604 3.396 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.645 0.852 6.356 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.444 -0.461 2.382 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.907 -1.355 6.263 1.00 0.00 H new ATOM 414 N GLN A 30 2.013 1.933 1.190 1.00 0.00 N ATOM 415 CA GLN A 30 2.960 1.310 0.273 1.00 0.00 C ATOM 416 C GLN A 30 4.167 2.213 0.040 1.00 0.00 C ATOM 417 O GLN A 30 5.272 1.734 -0.216 1.00 0.00 O ATOM 418 CB GLN A 30 2.280 0.993 -1.059 1.00 0.00 C ATOM 419 CG GLN A 30 1.214 -0.086 -0.957 1.00 0.00 C ATOM 420 CD GLN A 30 1.039 -0.859 -2.250 1.00 0.00 C ATOM 421 OE1 GLN A 30 0.866 -0.272 -3.318 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.083 -2.183 -2.159 1.00 0.00 N ATOM 0 H GLN A 30 1.073 2.050 0.811 1.00 0.00 H new ATOM 0 HA GLN A 30 3.307 0.381 0.725 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.827 1.903 -1.452 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.037 0.678 -1.778 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.479 -0.778 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.264 0.372 -0.681 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.229 -2.627 -1.252 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.971 -2.756 -2.996 1.00 0.00 H new ATOM 431 N ARG A 31 3.947 3.520 0.129 1.00 0.00 N ATOM 432 CA ARG A 31 5.016 4.490 -0.074 1.00 0.00 C ATOM 433 C ARG A 31 6.162 4.250 0.904 1.00 0.00 C ATOM 434 O ARG A 31 7.290 4.687 0.674 1.00 0.00 O ATOM 435 CB ARG A 31 4.481 5.914 0.091 1.00 0.00 C ATOM 436 CG ARG A 31 3.642 6.107 1.344 1.00 0.00 C ATOM 437 CD ARG A 31 3.735 7.534 1.861 1.00 0.00 C ATOM 438 NE ARG A 31 3.567 7.603 3.310 1.00 0.00 N ATOM 439 CZ ARG A 31 4.045 8.589 4.060 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.717 9.586 3.500 1.00 0.00 N ATOM 441 NH2 ARG A 31 3.851 8.581 5.372 1.00 0.00 N ATOM 0 H ARG A 31 3.038 3.932 0.340 1.00 0.00 H new ATOM 0 HA ARG A 31 5.395 4.367 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.321 6.608 0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.880 6.171 -0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.602 5.864 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.977 5.416 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 31 4.702 7.956 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.972 8.145 1.378 1.00 0.00 H new ATOM 0 HE ARG A 31 3.054 6.852 3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.868 9.596 2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.083 10.342 4.078 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.334 7.817 5.806 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.219 9.339 5.947 1.00 0.00 H new ATOM 455 N ILE A 32 5.864 3.552 1.995 1.00 0.00 N ATOM 456 CA ILE A 32 6.869 3.253 3.008 1.00 0.00 C ATOM 457 C ILE A 32 7.920 2.287 2.471 1.00 0.00 C ATOM 458 O ILE A 32 9.094 2.365 2.835 1.00 0.00 O ATOM 459 CB ILE A 32 6.232 2.649 4.273 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.959 1.158 4.071 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.947 3.386 4.622 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.380 0.478 5.292 1.00 0.00 C ATOM 0 H ILE A 32 4.935 3.183 2.200 1.00 0.00 H new ATOM 0 HA ILE A 32 7.346 4.198 3.268 1.00 0.00 H new ATOM 0 HB ILE A 32 6.930 2.762 5.103 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.271 1.033 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.889 0.661 3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.508 2.948 5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.169 4.438 4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.243 3.301 3.794 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.212 -0.577 5.076 1.00 0.00 H new ATOM 0 HD12 ILE A 32 6.077 0.571 6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.433 0.949 5.556 1.00 0.00 H new ATOM 474 N HIS A 33 7.491 1.378 1.602 1.00 0.00 N ATOM 475 CA HIS A 33 8.396 0.397 1.012 1.00 0.00 C ATOM 476 C HIS A 33 8.944 0.897 -0.321 1.00 0.00 C ATOM 477 O HIS A 33 10.156 0.942 -0.527 1.00 0.00 O ATOM 478 CB HIS A 33 7.676 -0.937 0.814 1.00 0.00 C ATOM 479 CG HIS A 33 6.988 -1.436 2.047 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.668 -1.904 3.151 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.672 -1.536 2.347 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.800 -2.272 4.077 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.582 -2.059 3.614 1.00 0.00 N ATOM 0 H HIS A 33 6.523 1.300 1.290 1.00 0.00 H new ATOM 0 HA HIS A 33 9.232 0.251 1.696 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.941 -0.829 0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.397 -1.684 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.683 -1.958 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.846 -1.257 1.709 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.045 -2.678 5.047 1.00 0.00 H new ATOM 491 N SER A 34 8.042 1.269 -1.224 1.00 0.00 N ATOM 492 CA SER A 34 8.435 1.761 -2.539 1.00 0.00 C ATOM 493 C SER A 34 9.404 2.933 -2.414 1.00 0.00 C ATOM 494 O SER A 34 9.056 3.987 -1.884 1.00 0.00 O ATOM 495 CB SER A 34 7.201 2.188 -3.337 1.00 0.00 C ATOM 496 OG SER A 34 7.555 2.581 -4.651 1.00 0.00 O ATOM 0 H SER A 34 7.034 1.239 -1.069 1.00 0.00 H new ATOM 0 HA SER A 34 8.938 0.951 -3.067 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.489 1.364 -3.380 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.703 3.014 -2.829 1.00 0.00 H new ATOM 0 HG SER A 34 6.749 2.848 -5.141 1.00 0.00 H new ATOM 502 N GLY A 35 10.624 2.739 -2.906 1.00 0.00 N ATOM 503 CA GLY A 35 11.626 3.787 -2.840 1.00 0.00 C ATOM 504 C GLY A 35 11.050 5.158 -3.133 1.00 0.00 C ATOM 505 O GLY A 35 10.780 5.491 -4.286 1.00 0.00 O ATOM 0 H GLY A 35 10.936 1.875 -3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.079 3.791 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.422 3.570 -3.553 1.00 0.00 H new ATOM 509 N GLU A 36 10.861 5.955 -2.086 1.00 0.00 N ATOM 510 CA GLU A 36 10.311 7.297 -2.237 1.00 0.00 C ATOM 511 C GLU A 36 11.397 8.287 -2.648 1.00 0.00 C ATOM 512 O GLU A 36 12.580 8.074 -2.383 1.00 0.00 O ATOM 513 CB GLU A 36 9.656 7.754 -0.932 1.00 0.00 C ATOM 514 CG GLU A 36 8.216 7.293 -0.779 1.00 0.00 C ATOM 515 CD GLU A 36 7.505 7.974 0.374 1.00 0.00 C ATOM 516 OE1 GLU A 36 6.992 9.095 0.176 1.00 0.00 O ATOM 517 OE2 GLU A 36 7.461 7.384 1.474 1.00 0.00 O ATOM 0 H GLU A 36 11.081 5.695 -1.125 1.00 0.00 H new ATOM 0 HA GLU A 36 9.556 7.266 -3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.240 7.379 -0.092 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.687 8.842 -0.881 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.674 7.492 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 36 8.198 6.214 -0.626 1.00 0.00 H new ATOM 524 N LYS A 37 10.987 9.370 -3.298 1.00 0.00 N ATOM 525 CA LYS A 37 11.922 10.395 -3.746 1.00 0.00 C ATOM 526 C LYS A 37 11.680 11.711 -3.014 1.00 0.00 C ATOM 527 O LYS A 37 10.547 12.176 -2.882 1.00 0.00 O ATOM 528 CB LYS A 37 11.793 10.607 -5.256 1.00 0.00 C ATOM 529 CG LYS A 37 12.904 11.458 -5.848 1.00 0.00 C ATOM 530 CD LYS A 37 12.858 11.457 -7.367 1.00 0.00 C ATOM 531 CE LYS A 37 13.740 10.364 -7.951 1.00 0.00 C ATOM 532 NZ LYS A 37 12.980 9.106 -8.189 1.00 0.00 N ATOM 0 H LYS A 37 10.012 9.561 -3.527 1.00 0.00 H new ATOM 0 HA LYS A 37 12.932 10.054 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.787 9.636 -5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.833 11.079 -5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.815 12.481 -5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.870 11.082 -5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.830 11.314 -7.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.183 12.427 -7.742 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.173 10.710 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.569 10.165 -7.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.483 8.524 -8.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.894 8.578 -7.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.031 9.336 -8.548 1.00 0.00 H new ATOM 546 N PRO A 38 12.767 12.328 -2.528 1.00 0.00 N ATOM 547 CA PRO A 38 12.698 13.600 -1.804 1.00 0.00 C ATOM 548 C PRO A 38 12.322 14.766 -2.713 1.00 0.00 C ATOM 549 O PRO A 38 13.192 15.456 -3.244 1.00 0.00 O ATOM 550 CB PRO A 38 14.119 13.779 -1.264 1.00 0.00 C ATOM 551 CG PRO A 38 14.979 13.000 -2.198 1.00 0.00 C ATOM 552 CD PRO A 38 14.148 11.831 -2.650 1.00 0.00 C ATOM 0 HA PRO A 38 11.932 13.586 -1.029 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.406 14.830 -1.245 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.205 13.407 -0.243 1.00 0.00 H new ATOM 0 HG2 PRO A 38 15.287 13.611 -3.046 1.00 0.00 H new ATOM 0 HG3 PRO A 38 15.889 12.663 -1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 38 14.383 11.543 -3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 38 14.316 10.953 -2.026 1.00 0.00 H new ATOM 560 N SER A 39 11.022 14.979 -2.886 1.00 0.00 N ATOM 561 CA SER A 39 10.532 16.060 -3.734 1.00 0.00 C ATOM 562 C SER A 39 9.583 16.970 -2.960 1.00 0.00 C ATOM 563 O SER A 39 8.544 16.530 -2.470 1.00 0.00 O ATOM 564 CB SER A 39 9.820 15.490 -4.963 1.00 0.00 C ATOM 565 OG SER A 39 8.725 14.673 -4.585 1.00 0.00 O ATOM 0 H SER A 39 10.289 14.418 -2.451 1.00 0.00 H new ATOM 0 HA SER A 39 11.389 16.650 -4.060 1.00 0.00 H new ATOM 0 HB2 SER A 39 9.468 16.306 -5.594 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.524 14.908 -5.558 1.00 0.00 H new ATOM 0 HG SER A 39 8.291 15.054 -3.793 1.00 0.00 H new ATOM 571 N GLY A 40 9.950 18.244 -2.854 1.00 0.00 N ATOM 572 CA GLY A 40 9.122 19.197 -2.139 1.00 0.00 C ATOM 573 C GLY A 40 9.546 20.632 -2.384 1.00 0.00 C ATOM 574 O GLY A 40 10.431 20.910 -3.193 1.00 0.00 O ATOM 0 H GLY A 40 10.806 18.632 -3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.083 19.071 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.169 18.985 -1.071 1.00 0.00 H new ATOM 578 N PRO A 41 8.903 21.572 -1.676 1.00 0.00 N ATOM 579 CA PRO A 41 9.200 23.002 -1.805 1.00 0.00 C ATOM 580 C PRO A 41 10.566 23.364 -1.231 1.00 0.00 C ATOM 581 O PRO A 41 11.043 24.486 -1.400 1.00 0.00 O ATOM 582 CB PRO A 41 8.086 23.670 -0.996 1.00 0.00 C ATOM 583 CG PRO A 41 7.665 22.639 -0.007 1.00 0.00 C ATOM 584 CD PRO A 41 7.837 21.312 -0.694 1.00 0.00 C ATOM 0 HA PRO A 41 9.237 23.318 -2.847 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.444 24.572 -0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.255 23.967 -1.636 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.273 22.693 0.896 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.629 22.790 0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.121 20.529 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.916 20.987 -1.178 1.00 0.00 H new ATOM 592 N SER A 42 11.191 22.406 -0.554 1.00 0.00 N ATOM 593 CA SER A 42 12.501 22.626 0.048 1.00 0.00 C ATOM 594 C SER A 42 13.533 22.987 -1.016 1.00 0.00 C ATOM 595 O SER A 42 13.613 22.345 -2.063 1.00 0.00 O ATOM 596 CB SER A 42 12.951 21.378 0.809 1.00 0.00 C ATOM 597 OG SER A 42 12.405 21.353 2.117 1.00 0.00 O ATOM 0 H SER A 42 10.812 21.470 -0.409 1.00 0.00 H new ATOM 0 HA SER A 42 12.418 23.459 0.747 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.641 20.485 0.265 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.039 21.355 0.865 1.00 0.00 H new ATOM 0 HG SER A 42 12.706 20.545 2.582 1.00 0.00 H new ATOM 603 N SER A 43 14.323 24.019 -0.739 1.00 0.00 N ATOM 604 CA SER A 43 15.349 24.470 -1.672 1.00 0.00 C ATOM 605 C SER A 43 16.537 25.068 -0.926 1.00 0.00 C ATOM 606 O SER A 43 16.374 25.714 0.108 1.00 0.00 O ATOM 607 CB SER A 43 14.769 25.502 -2.641 1.00 0.00 C ATOM 608 OG SER A 43 13.623 24.993 -3.302 1.00 0.00 O ATOM 0 H SER A 43 14.272 24.559 0.125 1.00 0.00 H new ATOM 0 HA SER A 43 15.696 23.605 -2.238 1.00 0.00 H new ATOM 0 HB2 SER A 43 14.506 26.409 -2.097 1.00 0.00 H new ATOM 0 HB3 SER A 43 15.524 25.779 -3.377 1.00 0.00 H new ATOM 0 HG SER A 43 13.270 25.672 -3.914 1.00 0.00 H new ATOM 614 N GLY A 44 17.735 24.847 -1.459 1.00 0.00 N ATOM 615 CA GLY A 44 18.935 25.370 -0.832 1.00 0.00 C ATOM 616 C GLY A 44 20.011 24.315 -0.669 1.00 0.00 C ATOM 617 O GLY A 44 21.099 24.479 -1.219 1.00 0.00 O ATOM 0 H GLY A 44 17.896 24.315 -2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 44 19.325 26.193 -1.431 1.00 0.00 H new ATOM 0 HA3 GLY A 44 18.681 25.780 0.146 1.00 0.00 H new TER 621 GLY A 44 HETATM 622 ZN ZN A 200 3.750 -2.710 3.676 1.00 0.00 ZN