USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 381 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 Set 1.1: A 24 GLN :FLIP amide:sc= 0.231 F(o=-1.4!,f=0.47) USER MOD Set 1.2: A 36 THR OG1 : rot -58:sc= 0.239 USER MOD Set 2.1: A 21 THR OG1 : rot 80:sc= 0.983 USER MOD Set 2.2: A 41 ASN :FLIP amide:sc= -0.205 F(o=-3.1!,f=0.78) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -141:sc= 0.286 (180deg=-0.727) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00174 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0086 X(o=-0.0086,f=-0.02) USER MOD Single : A 7 THR OG1 : rot 106:sc= -1.57 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0844 (180deg=-0.632) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= -1.09 (180deg=-2.24) USER MOD Single : A 19 ASN : amide:sc= -0.0739 K(o=-0.074,f=-1.2) USER MOD Single : A 20 CYS SG : rot 160:sc= -0.376 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -4.2! C(o=-4.2!,f=-4.8!) USER MOD Single : A 27 THR OG1 : rot 18:sc= 0.731 USER MOD Single : A 29 SER OG : rot 55:sc= 0.347 USER MOD Single : A 34 MET CE :methyl 162:sc= -0.657 (180deg=-1.59!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.03 X(o=-1,f=-1.4) USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0276) USER MOD Single : A 50 CYS SG : rot 96:sc= -0.444! USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.932 -4.214 -5.690 1.00 0.00 N ATOM 2 CA LYS A 1 -6.913 -5.289 -5.535 1.00 0.00 C ATOM 3 C LYS A 1 -7.082 -6.326 -6.665 1.00 0.00 C ATOM 4 O LYS A 1 -7.733 -7.342 -6.495 1.00 0.00 O ATOM 5 CB LYS A 1 -7.079 -5.989 -4.168 1.00 0.00 C ATOM 6 CG LYS A 1 -5.887 -6.951 -3.950 1.00 0.00 C ATOM 7 CD LYS A 1 -6.199 -7.947 -2.820 1.00 0.00 C ATOM 8 CE LYS A 1 -4.983 -8.870 -2.650 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.738 -9.629 -3.912 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.818 -3.515 -4.928 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.806 -3.747 -6.610 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.884 -4.629 -5.640 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.919 -4.844 -5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.118 -5.250 -3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.019 -6.540 -4.138 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.676 -7.492 -4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.992 -6.380 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.407 -7.416 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.089 -8.529 -3.060 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.102 -8.281 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.154 -9.563 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.455 -10.603 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.608 -9.646 -4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.980 -9.167 -4.453 1.00 0.00 H new ATOM 25 N THR A 2 -6.485 -6.021 -7.786 1.00 0.00 N ATOM 26 CA THR A 2 -6.554 -6.927 -8.975 1.00 0.00 C ATOM 27 C THR A 2 -5.173 -7.571 -9.166 1.00 0.00 C ATOM 28 O THR A 2 -4.569 -7.509 -10.221 1.00 0.00 O ATOM 29 CB THR A 2 -6.959 -6.084 -10.208 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.028 -5.008 -10.273 1.00 0.00 O ATOM 31 CG2 THR A 2 -8.330 -5.405 -10.005 1.00 0.00 C ATOM 0 H THR A 2 -5.943 -5.169 -7.933 1.00 0.00 H new ATOM 0 HA THR A 2 -7.293 -7.717 -8.838 1.00 0.00 H new ATOM 0 HB THR A 2 -6.986 -6.731 -11.085 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.239 -4.439 -11.043 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.582 -4.822 -10.891 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.093 -6.167 -9.843 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.285 -4.746 -9.138 1.00 0.00 H new ATOM 39 N GLY A 3 -4.738 -8.176 -8.092 1.00 0.00 N ATOM 40 CA GLY A 3 -3.415 -8.875 -8.035 1.00 0.00 C ATOM 41 C GLY A 3 -2.595 -8.152 -6.974 1.00 0.00 C ATOM 42 O GLY A 3 -2.574 -8.580 -5.836 1.00 0.00 O ATOM 0 H GLY A 3 -5.264 -8.216 -7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.542 -9.927 -7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.915 -8.841 -9.003 1.00 0.00 H new ATOM 46 N GLY A 4 -1.956 -7.084 -7.386 1.00 0.00 N ATOM 47 CA GLY A 4 -1.126 -6.281 -6.436 1.00 0.00 C ATOM 48 C GLY A 4 0.399 -6.305 -6.648 1.00 0.00 C ATOM 49 O GLY A 4 1.067 -7.191 -6.150 1.00 0.00 O ATOM 0 H GLY A 4 -1.974 -6.733 -8.344 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.459 -5.244 -6.488 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.333 -6.632 -5.425 1.00 0.00 H new ATOM 53 N THR A 5 0.875 -5.328 -7.384 1.00 0.00 N ATOM 54 CA THR A 5 2.333 -5.143 -7.717 1.00 0.00 C ATOM 55 C THR A 5 3.354 -5.977 -6.897 1.00 0.00 C ATOM 56 O THR A 5 3.856 -6.971 -7.383 1.00 0.00 O ATOM 57 CB THR A 5 2.628 -3.607 -7.572 1.00 0.00 C ATOM 58 OG1 THR A 5 1.866 -2.975 -8.594 1.00 0.00 O ATOM 59 CG2 THR A 5 4.093 -3.239 -7.892 1.00 0.00 C ATOM 0 H THR A 5 0.278 -4.609 -7.792 1.00 0.00 H new ATOM 0 HA THR A 5 2.480 -5.525 -8.727 1.00 0.00 H new ATOM 0 HB THR A 5 2.401 -3.310 -6.548 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.007 -2.006 -8.555 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.232 -2.164 -7.774 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.758 -3.769 -7.210 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.324 -3.524 -8.919 1.00 0.00 H new ATOM 67 N GLN A 6 3.590 -5.504 -5.693 1.00 0.00 N ATOM 68 CA GLN A 6 4.523 -6.068 -4.646 1.00 0.00 C ATOM 69 C GLN A 6 5.748 -5.150 -4.608 1.00 0.00 C ATOM 70 O GLN A 6 6.438 -5.011 -5.601 1.00 0.00 O ATOM 71 CB GLN A 6 5.020 -7.514 -4.970 1.00 0.00 C ATOM 72 CG GLN A 6 5.883 -8.037 -3.792 1.00 0.00 C ATOM 73 CD GLN A 6 6.244 -9.508 -4.039 1.00 0.00 C ATOM 74 OE1 GLN A 6 5.385 -10.353 -4.202 1.00 0.00 O ATOM 75 NE2 GLN A 6 7.502 -9.864 -4.071 1.00 0.00 N ATOM 0 H GLN A 6 3.122 -4.660 -5.362 1.00 0.00 H new ATOM 0 HA GLN A 6 3.982 -6.119 -3.701 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.169 -8.175 -5.134 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.604 -7.512 -5.890 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.790 -7.439 -3.698 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.337 -7.938 -2.854 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.233 -9.166 -3.936 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.752 -10.840 -4.231 1.00 0.00 H new ATOM 84 N THR A 7 5.980 -4.548 -3.471 1.00 0.00 N ATOM 85 CA THR A 7 7.138 -3.630 -3.313 1.00 0.00 C ATOM 86 C THR A 7 7.873 -3.823 -1.969 1.00 0.00 C ATOM 87 O THR A 7 7.369 -4.422 -1.035 1.00 0.00 O ATOM 88 CB THR A 7 6.577 -2.192 -3.466 1.00 0.00 C ATOM 89 OG1 THR A 7 7.708 -1.342 -3.421 1.00 0.00 O ATOM 90 CG2 THR A 7 5.728 -1.762 -2.249 1.00 0.00 C ATOM 0 H THR A 7 5.406 -4.658 -2.635 1.00 0.00 H new ATOM 0 HA THR A 7 7.894 -3.840 -4.070 1.00 0.00 H new ATOM 0 HB THR A 7 5.974 -2.144 -4.373 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.901 -1.006 -4.321 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.358 -0.748 -2.403 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.885 -2.443 -2.135 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.342 -1.791 -1.349 1.00 0.00 H new ATOM 98 N ASP A 8 9.064 -3.281 -1.957 1.00 0.00 N ATOM 99 CA ASP A 8 9.967 -3.322 -0.767 1.00 0.00 C ATOM 100 C ASP A 8 10.304 -1.837 -0.550 1.00 0.00 C ATOM 101 O ASP A 8 11.430 -1.387 -0.616 1.00 0.00 O ATOM 102 CB ASP A 8 11.225 -4.169 -1.111 1.00 0.00 C ATOM 103 CG ASP A 8 12.019 -3.554 -2.282 1.00 0.00 C ATOM 104 OD1 ASP A 8 11.458 -3.503 -3.364 1.00 0.00 O ATOM 105 OD2 ASP A 8 13.147 -3.165 -2.027 1.00 0.00 O ATOM 0 H ASP A 8 9.463 -2.791 -2.758 1.00 0.00 H new ATOM 0 HA ASP A 8 9.536 -3.778 0.124 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.867 -4.241 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.922 -5.184 -1.369 1.00 0.00 H new ATOM 110 N LEU A 9 9.241 -1.129 -0.289 1.00 0.00 N ATOM 111 CA LEU A 9 9.266 0.340 -0.044 1.00 0.00 C ATOM 112 C LEU A 9 8.837 0.657 1.384 1.00 0.00 C ATOM 113 O LEU A 9 9.336 1.573 2.009 1.00 0.00 O ATOM 114 CB LEU A 9 8.279 1.021 -1.029 1.00 0.00 C ATOM 115 CG LEU A 9 8.866 1.729 -2.258 1.00 0.00 C ATOM 116 CD1 LEU A 9 9.933 0.873 -2.994 1.00 0.00 C ATOM 117 CD2 LEU A 9 7.640 1.998 -3.196 1.00 0.00 C ATOM 0 H LEU A 9 8.306 -1.534 -0.233 1.00 0.00 H new ATOM 0 HA LEU A 9 10.281 0.709 -0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.581 0.262 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.697 1.752 -0.468 1.00 0.00 H new ATOM 0 HG LEU A 9 9.385 2.641 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.312 1.425 -3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.755 0.652 -2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.481 -0.060 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.978 2.504 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.172 1.051 -3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.916 2.627 -2.678 1.00 0.00 H new ATOM 129 N PHE A 10 7.914 -0.143 1.835 1.00 0.00 N ATOM 130 CA PHE A 10 7.344 0.016 3.196 1.00 0.00 C ATOM 131 C PHE A 10 7.447 -1.258 4.033 1.00 0.00 C ATOM 132 O PHE A 10 7.507 -2.347 3.495 1.00 0.00 O ATOM 133 CB PHE A 10 5.916 0.417 2.970 1.00 0.00 C ATOM 134 CG PHE A 10 5.838 1.513 1.883 1.00 0.00 C ATOM 135 CD1 PHE A 10 6.327 2.780 2.126 1.00 0.00 C ATOM 136 CD2 PHE A 10 5.287 1.236 0.644 1.00 0.00 C ATOM 137 CE1 PHE A 10 6.267 3.746 1.149 1.00 0.00 C ATOM 138 CE2 PHE A 10 5.224 2.198 -0.330 1.00 0.00 C ATOM 139 CZ PHE A 10 5.713 3.458 -0.083 1.00 0.00 C ATOM 0 H PHE A 10 7.522 -0.919 1.302 1.00 0.00 H new ATOM 0 HA PHE A 10 7.896 0.760 3.770 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.330 -0.450 2.666 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.482 0.784 3.900 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.759 3.014 3.088 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.901 0.248 0.442 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.655 4.734 1.346 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.790 1.966 -1.291 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.664 4.219 -0.848 1.00 0.00 H new ATOM 149 N THR A 11 7.460 -1.079 5.327 1.00 0.00 N ATOM 150 CA THR A 11 7.540 -2.238 6.253 1.00 0.00 C ATOM 151 C THR A 11 6.155 -2.330 6.885 1.00 0.00 C ATOM 152 O THR A 11 5.446 -1.345 6.986 1.00 0.00 O ATOM 153 CB THR A 11 8.617 -1.974 7.340 1.00 0.00 C ATOM 154 OG1 THR A 11 9.848 -2.311 6.710 1.00 0.00 O ATOM 155 CG2 THR A 11 8.465 -2.894 8.586 1.00 0.00 C ATOM 0 H THR A 11 7.418 -0.168 5.783 1.00 0.00 H new ATOM 0 HA THR A 11 7.818 -3.161 5.744 1.00 0.00 H new ATOM 0 HB THR A 11 8.541 -0.945 7.693 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.587 -2.168 7.338 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.247 -2.660 9.308 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.489 -2.730 9.042 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.553 -3.937 8.281 1.00 0.00 H new ATOM 163 N CYS A 12 5.814 -3.519 7.297 1.00 0.00 N ATOM 164 CA CYS A 12 4.490 -3.719 7.934 1.00 0.00 C ATOM 165 C CYS A 12 4.714 -3.255 9.360 1.00 0.00 C ATOM 166 O CYS A 12 5.584 -3.746 10.055 1.00 0.00 O ATOM 167 CB CYS A 12 4.104 -5.160 7.972 1.00 0.00 C ATOM 168 SG CYS A 12 2.678 -5.475 9.036 1.00 0.00 S ATOM 0 H CYS A 12 6.394 -4.355 7.219 1.00 0.00 H new ATOM 0 HA CYS A 12 3.704 -3.191 7.395 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.879 -5.498 6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.951 -5.749 8.323 1.00 0.00 H new ATOM 173 N GLY A 13 3.902 -2.316 9.745 1.00 0.00 N ATOM 174 CA GLY A 13 4.008 -1.759 11.125 1.00 0.00 C ATOM 175 C GLY A 13 3.486 -2.718 12.205 1.00 0.00 C ATOM 176 O GLY A 13 3.150 -2.280 13.288 1.00 0.00 O ATOM 0 H GLY A 13 3.168 -1.907 9.167 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.050 -1.519 11.334 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.449 -0.825 11.177 1.00 0.00 H new ATOM 180 N LYS A 14 3.442 -3.990 11.875 1.00 0.00 N ATOM 181 CA LYS A 14 2.960 -5.037 12.834 1.00 0.00 C ATOM 182 C LYS A 14 3.915 -6.241 12.965 1.00 0.00 C ATOM 183 O LYS A 14 4.352 -6.564 14.054 1.00 0.00 O ATOM 184 CB LYS A 14 1.580 -5.572 12.397 1.00 0.00 C ATOM 185 CG LYS A 14 0.501 -4.509 12.702 1.00 0.00 C ATOM 186 CD LYS A 14 -0.816 -4.933 12.047 1.00 0.00 C ATOM 187 CE LYS A 14 -1.968 -4.098 12.647 1.00 0.00 C ATOM 188 NZ LYS A 14 -3.232 -4.353 11.900 1.00 0.00 N ATOM 0 H LYS A 14 3.725 -4.352 10.964 1.00 0.00 H new ATOM 0 HA LYS A 14 2.906 -4.541 13.803 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.588 -5.804 11.332 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.353 -6.499 12.924 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.369 -4.405 13.779 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.814 -3.536 12.323 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.765 -4.784 10.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.995 -5.995 12.214 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.101 -4.352 13.699 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.719 -3.038 12.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.000 -3.786 12.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.105 -4.089 10.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.475 -5.362 11.963 1.00 0.00 H new ATOM 202 N CYS A 15 4.210 -6.862 11.849 1.00 0.00 N ATOM 203 CA CYS A 15 5.123 -8.058 11.837 1.00 0.00 C ATOM 204 C CYS A 15 6.527 -7.776 11.300 1.00 0.00 C ATOM 205 O CYS A 15 7.298 -8.684 11.080 1.00 0.00 O ATOM 206 CB CYS A 15 4.450 -9.150 10.997 1.00 0.00 C ATOM 207 SG CYS A 15 4.055 -8.837 9.256 1.00 0.00 S ATOM 0 H CYS A 15 3.855 -6.591 10.932 1.00 0.00 H new ATOM 0 HA CYS A 15 5.271 -8.368 12.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.094 -10.029 11.031 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.520 -9.418 11.498 1.00 0.00 H new ATOM 212 N LYS A 16 6.790 -6.510 11.141 1.00 0.00 N ATOM 213 CA LYS A 16 8.038 -5.914 10.651 1.00 0.00 C ATOM 214 C LYS A 16 8.703 -6.716 9.503 1.00 0.00 C ATOM 215 O LYS A 16 9.818 -7.179 9.644 1.00 0.00 O ATOM 216 CB LYS A 16 8.891 -5.774 11.904 1.00 0.00 C ATOM 217 CG LYS A 16 9.279 -7.098 12.608 1.00 0.00 C ATOM 218 CD LYS A 16 10.331 -6.826 13.714 1.00 0.00 C ATOM 219 CE LYS A 16 11.693 -6.435 13.107 1.00 0.00 C ATOM 220 NZ LYS A 16 12.206 -7.549 12.260 1.00 0.00 N ATOM 0 H LYS A 16 6.095 -5.798 11.363 1.00 0.00 H new ATOM 0 HA LYS A 16 7.877 -4.950 10.168 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.806 -5.243 11.640 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.354 -5.149 12.618 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.393 -7.560 13.044 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.680 -7.802 11.879 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.978 -6.027 14.366 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.448 -7.715 14.334 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.589 -5.530 12.509 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.405 -6.212 13.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.235 -7.453 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.992 -8.459 12.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.749 -7.514 11.326 1.00 0.00 H new ATOM 234 N LYS A 17 8.000 -6.860 8.393 1.00 0.00 N ATOM 235 CA LYS A 17 8.541 -7.612 7.234 1.00 0.00 C ATOM 236 C LYS A 17 8.517 -6.617 6.067 1.00 0.00 C ATOM 237 O LYS A 17 7.969 -5.543 6.222 1.00 0.00 O ATOM 238 CB LYS A 17 7.628 -8.828 6.987 1.00 0.00 C ATOM 239 CG LYS A 17 7.337 -9.561 8.338 1.00 0.00 C ATOM 240 CD LYS A 17 7.166 -11.075 8.079 1.00 0.00 C ATOM 241 CE LYS A 17 5.768 -11.313 7.448 1.00 0.00 C ATOM 242 NZ LYS A 17 5.791 -12.506 6.561 1.00 0.00 N ATOM 0 H LYS A 17 7.064 -6.478 8.253 1.00 0.00 H new ATOM 0 HA LYS A 17 9.552 -7.993 7.380 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.693 -8.504 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.104 -9.514 6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.154 -9.392 9.039 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.435 -9.156 8.796 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.949 -11.436 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.260 -11.632 9.011 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.027 -11.452 8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.466 -10.435 6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.847 -12.650 6.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.484 -12.359 5.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.058 -13.345 7.115 1.00 0.00 H new ATOM 256 N LYS A 18 9.082 -6.990 4.946 1.00 0.00 N ATOM 257 CA LYS A 18 9.096 -6.048 3.776 1.00 0.00 C ATOM 258 C LYS A 18 8.432 -6.563 2.473 1.00 0.00 C ATOM 259 O LYS A 18 8.966 -6.364 1.396 1.00 0.00 O ATOM 260 CB LYS A 18 10.598 -5.688 3.578 1.00 0.00 C ATOM 261 CG LYS A 18 10.763 -4.216 3.123 1.00 0.00 C ATOM 262 CD LYS A 18 12.185 -3.750 3.526 1.00 0.00 C ATOM 263 CE LYS A 18 12.357 -2.252 3.256 1.00 0.00 C ATOM 264 NZ LYS A 18 12.351 -1.992 1.793 1.00 0.00 N ATOM 0 H LYS A 18 9.530 -7.893 4.787 1.00 0.00 H new ATOM 0 HA LYS A 18 8.471 -5.184 4.000 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.139 -5.847 4.511 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.040 -6.353 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.625 -4.132 2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.008 -3.585 3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.356 -3.957 4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.931 -4.314 2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.553 -1.694 3.736 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.293 -1.901 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.252 -1.553 1.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.231 -2.889 1.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.566 -1.351 1.557 1.00 0.00 H new ATOM 278 N ASN A 19 7.291 -7.203 2.599 1.00 0.00 N ATOM 279 CA ASN A 19 6.561 -7.736 1.400 1.00 0.00 C ATOM 280 C ASN A 19 5.128 -7.244 1.492 1.00 0.00 C ATOM 281 O ASN A 19 4.182 -7.951 1.783 1.00 0.00 O ATOM 282 CB ASN A 19 6.592 -9.259 1.388 1.00 0.00 C ATOM 283 CG ASN A 19 5.855 -9.782 0.139 1.00 0.00 C ATOM 284 OD1 ASN A 19 6.331 -9.652 -0.972 1.00 0.00 O ATOM 285 ND2 ASN A 19 4.695 -10.374 0.261 1.00 0.00 N ATOM 0 H ASN A 19 6.829 -7.381 3.491 1.00 0.00 H new ATOM 0 HA ASN A 19 7.033 -7.390 0.481 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.623 -9.612 1.388 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.121 -9.649 2.290 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.208 -10.716 -0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.278 -10.493 1.184 1.00 0.00 H new ATOM 292 N CYS A 20 5.067 -5.982 1.215 1.00 0.00 N ATOM 293 CA CYS A 20 3.795 -5.219 1.223 1.00 0.00 C ATOM 294 C CYS A 20 3.623 -4.821 -0.239 1.00 0.00 C ATOM 295 O CYS A 20 4.552 -4.828 -1.018 1.00 0.00 O ATOM 296 CB CYS A 20 3.942 -3.987 2.124 1.00 0.00 C ATOM 297 SG CYS A 20 4.286 -4.329 3.869 1.00 0.00 S ATOM 0 H CYS A 20 5.883 -5.421 0.972 1.00 0.00 H new ATOM 0 HA CYS A 20 2.941 -5.778 1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.745 -3.364 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.025 -3.402 2.061 1.00 0.00 H new ATOM 0 HG CYS A 20 4.799 -3.272 4.425 1.00 0.00 H new ATOM 303 N THR A 21 2.421 -4.482 -0.570 1.00 0.00 N ATOM 304 CA THR A 21 2.087 -4.066 -1.964 1.00 0.00 C ATOM 305 C THR A 21 1.510 -2.669 -1.852 1.00 0.00 C ATOM 306 O THR A 21 0.816 -2.398 -0.891 1.00 0.00 O ATOM 307 CB THR A 21 1.053 -5.033 -2.540 1.00 0.00 C ATOM 308 OG1 THR A 21 1.752 -6.254 -2.717 1.00 0.00 O ATOM 309 CG2 THR A 21 0.635 -4.649 -3.949 1.00 0.00 C ATOM 0 H THR A 21 1.631 -4.473 0.076 1.00 0.00 H new ATOM 0 HA THR A 21 2.956 -4.077 -2.622 1.00 0.00 H new ATOM 0 HB THR A 21 0.183 -5.057 -1.883 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.815 -6.722 -1.858 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.101 -5.364 -4.318 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.198 -3.651 -3.939 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.508 -4.657 -4.602 1.00 0.00 H new ATOM 317 N TYR A 22 1.802 -1.829 -2.809 1.00 0.00 N ATOM 318 CA TYR A 22 1.247 -0.454 -2.733 1.00 0.00 C ATOM 319 C TYR A 22 0.465 -0.153 -4.009 1.00 0.00 C ATOM 320 O TYR A 22 0.849 -0.511 -5.106 1.00 0.00 O ATOM 321 CB TYR A 22 2.453 0.525 -2.474 1.00 0.00 C ATOM 322 CG TYR A 22 3.388 0.895 -3.655 1.00 0.00 C ATOM 323 CD1 TYR A 22 3.723 0.048 -4.690 1.00 0.00 C ATOM 324 CD2 TYR A 22 3.947 2.156 -3.653 1.00 0.00 C ATOM 325 CE1 TYR A 22 4.587 0.445 -5.686 1.00 0.00 C ATOM 326 CE2 TYR A 22 4.812 2.559 -4.643 1.00 0.00 C ATOM 327 CZ TYR A 22 5.140 1.705 -5.671 1.00 0.00 C ATOM 328 OH TYR A 22 6.012 2.101 -6.663 1.00 0.00 O ATOM 0 H TYR A 22 2.387 -2.031 -3.620 1.00 0.00 H new ATOM 0 HA TYR A 22 0.537 -0.333 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.044 1.453 -2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.071 0.086 -1.690 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.300 -0.945 -4.720 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.700 2.842 -2.856 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.833 -0.238 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.236 3.552 -4.614 1.00 0.00 H new ATOM 0 HH TYR A 22 6.304 3.021 -6.494 1.00 0.00 H new ATOM 338 N THR A 23 -0.632 0.518 -3.783 1.00 0.00 N ATOM 339 CA THR A 23 -1.569 0.925 -4.866 1.00 0.00 C ATOM 340 C THR A 23 -1.423 2.424 -5.036 1.00 0.00 C ATOM 341 O THR A 23 -1.321 3.170 -4.080 1.00 0.00 O ATOM 342 CB THR A 23 -3.016 0.572 -4.457 1.00 0.00 C ATOM 343 OG1 THR A 23 -3.042 -0.849 -4.438 1.00 0.00 O ATOM 344 CG2 THR A 23 -4.038 0.983 -5.533 1.00 0.00 C ATOM 0 H THR A 23 -0.927 0.812 -2.852 1.00 0.00 H new ATOM 0 HA THR A 23 -1.345 0.408 -5.799 1.00 0.00 H new ATOM 0 HB THR A 23 -3.267 1.069 -3.520 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.937 -1.156 -4.183 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.042 0.716 -5.203 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.984 2.060 -5.694 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.813 0.465 -6.465 1.00 0.00 H new ATOM 352 N GLN A 24 -1.435 2.775 -6.290 1.00 0.00 N ATOM 353 CA GLN A 24 -1.297 4.189 -6.711 1.00 0.00 C ATOM 354 C GLN A 24 -2.617 4.665 -7.339 1.00 0.00 C ATOM 355 O GLN A 24 -2.689 4.994 -8.507 1.00 0.00 O ATOM 356 CB GLN A 24 -0.081 4.199 -7.679 1.00 0.00 C ATOM 357 CG GLN A 24 1.203 3.687 -6.920 1.00 0.00 C ATOM 358 CD GLN A 24 1.946 4.843 -6.228 1.00 0.00 C ATOM 359 OE1 GLN A 24 1.310 5.627 -5.403 1.00 0.00 O flip ATOM 360 NE2 GLN A 24 3.128 5.035 -6.431 1.00 0.00 N flip ATOM 0 H GLN A 24 -1.538 2.116 -7.062 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.112 4.887 -5.894 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.284 3.563 -8.541 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.086 5.207 -8.059 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.916 2.942 -6.178 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.872 3.194 -7.625 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.640 4.430 -7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.609 5.801 -5.959 1.00 0.00 H new ATOM 369 N VAL A 25 -3.628 4.681 -6.498 1.00 0.00 N ATOM 370 CA VAL A 25 -5.004 5.108 -6.886 1.00 0.00 C ATOM 371 C VAL A 25 -5.510 6.270 -5.996 1.00 0.00 C ATOM 372 O VAL A 25 -4.892 6.648 -5.021 1.00 0.00 O ATOM 373 CB VAL A 25 -5.909 3.818 -6.799 1.00 0.00 C ATOM 374 CG1 VAL A 25 -7.429 4.109 -6.732 1.00 0.00 C ATOM 375 CG2 VAL A 25 -5.641 2.964 -8.064 1.00 0.00 C ATOM 0 H VAL A 25 -3.545 4.403 -5.520 1.00 0.00 H new ATOM 0 HA VAL A 25 -5.029 5.510 -7.899 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.646 3.309 -5.872 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.977 3.169 -6.674 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.646 4.710 -5.849 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.735 4.653 -7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.254 2.063 -8.032 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.892 3.542 -8.953 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.588 2.685 -8.098 1.00 0.00 H new ATOM 385 N GLN A 26 -6.640 6.777 -6.413 1.00 0.00 N ATOM 386 CA GLN A 26 -7.383 7.907 -5.772 1.00 0.00 C ATOM 387 C GLN A 26 -8.832 7.446 -5.481 1.00 0.00 C ATOM 388 O GLN A 26 -9.226 6.339 -5.793 1.00 0.00 O ATOM 389 CB GLN A 26 -7.345 9.105 -6.772 1.00 0.00 C ATOM 390 CG GLN A 26 -8.233 10.311 -6.358 1.00 0.00 C ATOM 391 CD GLN A 26 -8.060 11.475 -7.335 1.00 0.00 C ATOM 392 OE1 GLN A 26 -7.126 12.242 -7.243 1.00 0.00 O ATOM 393 NE2 GLN A 26 -8.940 11.638 -8.286 1.00 0.00 N ATOM 0 H GLN A 26 -7.115 6.421 -7.242 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.937 8.213 -4.826 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.315 9.445 -6.874 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.664 8.754 -7.754 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.279 10.006 -6.331 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.969 10.634 -5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.728 10.995 -8.368 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.840 12.408 -8.947 1.00 0.00 H new ATOM 402 N THR A 27 -9.580 8.336 -4.885 1.00 0.00 N ATOM 403 CA THR A 27 -11.005 8.079 -4.531 1.00 0.00 C ATOM 404 C THR A 27 -11.788 8.646 -5.725 1.00 0.00 C ATOM 405 O THR A 27 -11.607 9.785 -6.115 1.00 0.00 O ATOM 406 CB THR A 27 -11.371 8.833 -3.221 1.00 0.00 C ATOM 407 OG1 THR A 27 -11.147 10.214 -3.486 1.00 0.00 O ATOM 408 CG2 THR A 27 -10.393 8.505 -2.077 1.00 0.00 C ATOM 0 H THR A 27 -9.248 9.263 -4.620 1.00 0.00 H new ATOM 0 HA THR A 27 -11.222 7.025 -4.354 1.00 0.00 H new ATOM 0 HB THR A 27 -12.389 8.564 -2.938 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.109 10.359 -4.454 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.685 9.052 -1.181 1.00 0.00 H new ATOM 0 HG22 THR A 27 -10.418 7.435 -1.873 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.383 8.796 -2.367 1.00 0.00 H new ATOM 416 N ARG A 28 -12.640 7.806 -6.250 1.00 0.00 N ATOM 417 CA ARG A 28 -13.505 8.141 -7.428 1.00 0.00 C ATOM 418 C ARG A 28 -12.771 8.992 -8.477 1.00 0.00 C ATOM 419 O ARG A 28 -12.892 10.200 -8.554 1.00 0.00 O ATOM 420 CB ARG A 28 -14.740 8.885 -6.936 1.00 0.00 C ATOM 421 CG ARG A 28 -15.665 9.271 -8.127 1.00 0.00 C ATOM 422 CD ARG A 28 -16.684 10.325 -7.665 1.00 0.00 C ATOM 423 NE ARG A 28 -17.370 10.864 -8.878 1.00 0.00 N ATOM 424 CZ ARG A 28 -18.666 10.782 -9.016 1.00 0.00 C ATOM 425 NH1 ARG A 28 -19.440 11.412 -8.177 1.00 0.00 N ATOM 426 NH2 ARG A 28 -19.151 10.074 -9.998 1.00 0.00 N ATOM 0 H ARG A 28 -12.779 6.859 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.783 7.206 -7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -15.289 8.261 -6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.438 9.784 -6.398 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.069 9.663 -8.952 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.183 8.388 -8.500 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.409 9.881 -6.982 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.184 11.127 -7.122 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.816 11.304 -9.612 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -19.032 11.963 -7.421 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -20.454 11.354 -8.276 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.521 9.596 -10.642 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.161 9.998 -10.122 1.00 0.00 H new ATOM 440 N SER A 29 -12.021 8.246 -9.232 1.00 0.00 N ATOM 441 CA SER A 29 -11.173 8.720 -10.355 1.00 0.00 C ATOM 442 C SER A 29 -11.608 10.073 -10.953 1.00 0.00 C ATOM 443 O SER A 29 -12.389 10.128 -11.885 1.00 0.00 O ATOM 444 CB SER A 29 -11.200 7.580 -11.372 1.00 0.00 C ATOM 445 OG SER A 29 -12.573 7.320 -11.648 1.00 0.00 O ATOM 0 H SER A 29 -11.961 7.237 -9.099 1.00 0.00 H new ATOM 0 HA SER A 29 -10.162 8.938 -10.010 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.667 7.858 -12.281 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.709 6.692 -10.973 1.00 0.00 H new ATOM 0 HG SER A 29 -13.010 8.147 -11.940 1.00 0.00 H new ATOM 451 N ALA A 30 -11.074 11.120 -10.381 1.00 0.00 N ATOM 452 CA ALA A 30 -11.395 12.510 -10.838 1.00 0.00 C ATOM 453 C ALA A 30 -10.218 13.047 -11.670 1.00 0.00 C ATOM 454 O ALA A 30 -9.924 14.226 -11.628 1.00 0.00 O ATOM 455 CB ALA A 30 -11.628 13.356 -9.579 1.00 0.00 C ATOM 0 H ALA A 30 -10.417 11.072 -9.602 1.00 0.00 H new ATOM 0 HA ALA A 30 -12.285 12.540 -11.467 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -11.866 14.380 -9.868 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.457 12.938 -9.008 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.727 13.352 -8.966 1.00 0.00 H new ATOM 461 N ASP A 31 -9.630 12.105 -12.378 1.00 0.00 N ATOM 462 CA ASP A 31 -8.459 12.211 -13.309 1.00 0.00 C ATOM 463 C ASP A 31 -7.233 11.592 -12.621 1.00 0.00 C ATOM 464 O ASP A 31 -6.165 11.542 -13.201 1.00 0.00 O ATOM 465 CB ASP A 31 -8.139 13.660 -13.644 1.00 0.00 C ATOM 466 CG ASP A 31 -9.272 14.358 -14.438 1.00 0.00 C ATOM 467 OD1 ASP A 31 -10.275 13.723 -14.732 1.00 0.00 O ATOM 468 OD2 ASP A 31 -9.056 15.527 -14.714 1.00 0.00 O ATOM 0 H ASP A 31 -9.970 11.145 -12.332 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.707 11.689 -14.233 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -7.957 14.210 -12.721 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.218 13.699 -14.225 1.00 0.00 H new ATOM 473 N GLU A 32 -7.452 11.138 -11.406 1.00 0.00 N ATOM 474 CA GLU A 32 -6.406 10.503 -10.553 1.00 0.00 C ATOM 475 C GLU A 32 -4.993 11.084 -10.761 1.00 0.00 C ATOM 476 O GLU A 32 -4.202 10.607 -11.552 1.00 0.00 O ATOM 477 CB GLU A 32 -6.429 8.975 -10.837 1.00 0.00 C ATOM 478 CG GLU A 32 -5.406 8.255 -9.919 1.00 0.00 C ATOM 479 CD GLU A 32 -5.606 6.730 -9.973 1.00 0.00 C ATOM 480 OE1 GLU A 32 -6.644 6.307 -9.488 1.00 0.00 O ATOM 481 OE2 GLU A 32 -4.717 6.073 -10.492 1.00 0.00 O ATOM 0 H GLU A 32 -8.365 11.188 -10.954 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.641 10.715 -9.510 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.429 8.578 -10.663 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -6.188 8.786 -11.883 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.392 8.505 -10.230 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.520 8.606 -8.893 1.00 0.00 H new ATOM 488 N PRO A 33 -4.739 12.133 -10.016 1.00 0.00 N ATOM 489 CA PRO A 33 -3.527 12.208 -9.165 1.00 0.00 C ATOM 490 C PRO A 33 -3.780 11.089 -8.160 1.00 0.00 C ATOM 491 O PRO A 33 -4.871 10.999 -7.635 1.00 0.00 O ATOM 492 CB PRO A 33 -3.559 13.627 -8.580 1.00 0.00 C ATOM 493 CG PRO A 33 -4.507 14.402 -9.559 1.00 0.00 C ATOM 494 CD PRO A 33 -5.577 13.356 -9.922 1.00 0.00 C ATOM 0 HA PRO A 33 -2.546 12.071 -9.620 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.943 13.633 -7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.564 14.071 -8.548 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.947 15.278 -9.083 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.973 14.753 -10.442 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.350 13.271 -9.158 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.081 13.587 -10.861 1.00 0.00 H new ATOM 502 N MET A 34 -2.798 10.271 -7.896 1.00 0.00 N ATOM 503 CA MET A 34 -3.037 9.164 -6.925 1.00 0.00 C ATOM 504 C MET A 34 -2.451 9.406 -5.537 1.00 0.00 C ATOM 505 O MET A 34 -1.866 10.429 -5.245 1.00 0.00 O ATOM 506 CB MET A 34 -2.452 7.877 -7.534 1.00 0.00 C ATOM 507 CG MET A 34 -0.901 7.906 -7.549 1.00 0.00 C ATOM 508 SD MET A 34 -0.053 7.742 -9.141 1.00 0.00 S ATOM 509 CE MET A 34 0.027 9.489 -9.615 1.00 0.00 C ATOM 0 H MET A 34 -1.862 10.317 -8.299 1.00 0.00 H new ATOM 0 HA MET A 34 -4.113 9.089 -6.766 1.00 0.00 H new ATOM 0 HB2 MET A 34 -2.795 7.015 -6.962 1.00 0.00 H new ATOM 0 HB3 MET A 34 -2.824 7.753 -8.551 1.00 0.00 H new ATOM 0 HG2 MET A 34 -0.582 8.846 -7.098 1.00 0.00 H new ATOM 0 HG3 MET A 34 -0.547 7.105 -6.900 1.00 0.00 H new ATOM 0 HE1 MET A 34 0.780 9.621 -10.392 1.00 0.00 H new ATOM 0 HE2 MET A 34 -0.944 9.808 -9.993 1.00 0.00 H new ATOM 0 HE3 MET A 34 0.293 10.090 -8.746 1.00 0.00 H new ATOM 519 N THR A 35 -2.660 8.397 -4.742 1.00 0.00 N ATOM 520 CA THR A 35 -2.206 8.343 -3.325 1.00 0.00 C ATOM 521 C THR A 35 -1.312 7.108 -3.249 1.00 0.00 C ATOM 522 O THR A 35 -1.225 6.350 -4.195 1.00 0.00 O ATOM 523 CB THR A 35 -3.422 8.163 -2.400 1.00 0.00 C ATOM 524 OG1 THR A 35 -4.429 9.051 -2.871 1.00 0.00 O ATOM 525 CG2 THR A 35 -3.147 8.656 -0.972 1.00 0.00 C ATOM 0 H THR A 35 -3.158 7.557 -5.037 1.00 0.00 H new ATOM 0 HA THR A 35 -1.686 9.251 -3.018 1.00 0.00 H new ATOM 0 HB THR A 35 -3.683 7.105 -2.398 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.227 8.968 -2.309 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.035 8.507 -0.358 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.315 8.095 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.895 9.716 -0.995 1.00 0.00 H new ATOM 533 N THR A 36 -0.672 6.929 -2.127 1.00 0.00 N ATOM 534 CA THR A 36 0.219 5.748 -1.965 1.00 0.00 C ATOM 535 C THR A 36 -0.333 5.000 -0.748 1.00 0.00 C ATOM 536 O THR A 36 -0.013 5.287 0.392 1.00 0.00 O ATOM 537 CB THR A 36 1.668 6.265 -1.765 1.00 0.00 C ATOM 538 OG1 THR A 36 1.840 7.234 -2.798 1.00 0.00 O ATOM 539 CG2 THR A 36 2.672 5.161 -2.165 1.00 0.00 C ATOM 0 H THR A 36 -0.727 7.548 -1.318 1.00 0.00 H new ATOM 0 HA THR A 36 0.245 5.076 -2.823 1.00 0.00 H new ATOM 0 HB THR A 36 1.819 6.605 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.692 6.812 -3.670 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.689 5.526 -2.024 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.512 4.281 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.524 4.896 -3.212 1.00 0.00 H new ATOM 547 N PHE A 37 -1.171 4.050 -1.090 1.00 0.00 N ATOM 548 CA PHE A 37 -1.862 3.166 -0.128 1.00 0.00 C ATOM 549 C PHE A 37 -0.972 1.927 -0.042 1.00 0.00 C ATOM 550 O PHE A 37 -0.705 1.327 -1.059 1.00 0.00 O ATOM 551 CB PHE A 37 -3.218 2.771 -0.700 1.00 0.00 C ATOM 552 CG PHE A 37 -4.174 3.945 -1.019 1.00 0.00 C ATOM 553 CD1 PHE A 37 -4.352 4.989 -0.136 1.00 0.00 C ATOM 554 CD2 PHE A 37 -4.898 3.950 -2.200 1.00 0.00 C ATOM 555 CE1 PHE A 37 -5.235 6.012 -0.416 1.00 0.00 C ATOM 556 CE2 PHE A 37 -5.782 4.971 -2.483 1.00 0.00 C ATOM 557 CZ PHE A 37 -5.954 6.007 -1.590 1.00 0.00 C ATOM 0 H PHE A 37 -1.409 3.851 -2.061 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.022 3.638 0.841 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.055 2.200 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.712 2.106 0.008 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.793 5.006 0.788 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.769 3.145 -2.908 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -5.363 6.820 0.289 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -6.341 4.958 -3.407 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.646 6.807 -1.809 1.00 0.00 H new ATOM 567 N VAL A 38 -0.545 1.571 1.136 1.00 0.00 N ATOM 568 CA VAL A 38 0.334 0.375 1.301 1.00 0.00 C ATOM 569 C VAL A 38 -0.381 -0.638 2.187 1.00 0.00 C ATOM 570 O VAL A 38 -0.843 -0.301 3.260 1.00 0.00 O ATOM 571 CB VAL A 38 1.655 0.785 1.976 1.00 0.00 C ATOM 572 CG1 VAL A 38 2.697 -0.345 1.792 1.00 0.00 C ATOM 573 CG2 VAL A 38 2.151 2.137 1.414 1.00 0.00 C ATOM 0 H VAL A 38 -0.768 2.061 2.002 1.00 0.00 H new ATOM 0 HA VAL A 38 0.548 -0.058 0.324 1.00 0.00 H new ATOM 0 HB VAL A 38 1.498 0.926 3.045 1.00 0.00 H new ATOM 0 HG11 VAL A 38 3.634 -0.057 2.269 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.324 -1.262 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.868 -0.513 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 38 3.086 2.413 1.902 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.315 2.047 0.340 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.402 2.906 1.603 1.00 0.00 H new ATOM 583 N VAL A 39 -0.441 -1.846 1.698 1.00 0.00 N ATOM 584 CA VAL A 39 -1.105 -2.947 2.449 1.00 0.00 C ATOM 585 C VAL A 39 -0.110 -4.092 2.635 1.00 0.00 C ATOM 586 O VAL A 39 0.674 -4.376 1.753 1.00 0.00 O ATOM 587 CB VAL A 39 -2.349 -3.457 1.658 1.00 0.00 C ATOM 588 CG1 VAL A 39 -3.396 -2.321 1.578 1.00 0.00 C ATOM 589 CG2 VAL A 39 -1.953 -3.833 0.207 1.00 0.00 C ATOM 0 H VAL A 39 -0.052 -2.120 0.796 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.432 -2.579 3.421 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.750 -4.331 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -4.269 -2.669 1.026 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.695 -2.030 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.962 -1.462 1.066 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.833 -4.187 -0.330 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.547 -2.956 -0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.200 -4.621 0.228 1.00 0.00 H new ATOM 599 N CYS A 40 -0.183 -4.708 3.784 1.00 0.00 N ATOM 600 CA CYS A 40 0.727 -5.853 4.099 1.00 0.00 C ATOM 601 C CYS A 40 0.012 -7.171 3.848 1.00 0.00 C ATOM 602 O CYS A 40 -0.711 -7.698 4.665 1.00 0.00 O ATOM 603 CB CYS A 40 1.165 -5.835 5.559 1.00 0.00 C ATOM 604 SG CYS A 40 1.908 -7.367 6.181 1.00 0.00 S ATOM 0 H CYS A 40 -0.840 -4.466 4.526 1.00 0.00 H new ATOM 0 HA CYS A 40 1.601 -5.754 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.882 -5.025 5.693 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.298 -5.598 6.176 1.00 0.00 H new ATOM 610 N ASN A 41 0.274 -7.636 2.666 1.00 0.00 N ATOM 611 CA ASN A 41 -0.249 -8.910 2.091 1.00 0.00 C ATOM 612 C ASN A 41 0.015 -10.094 3.031 1.00 0.00 C ATOM 613 O ASN A 41 -0.534 -11.167 2.870 1.00 0.00 O ATOM 614 CB ASN A 41 0.477 -9.141 0.789 1.00 0.00 C ATOM 615 CG ASN A 41 0.477 -7.879 -0.063 1.00 0.00 C ATOM 616 OD1 ASN A 41 1.618 -7.260 -0.175 1.00 0.00 O flip ATOM 617 ND2 ASN A 41 -0.519 -7.452 -0.611 1.00 0.00 N flip ATOM 0 H ASN A 41 0.885 -7.139 2.017 1.00 0.00 H new ATOM 0 HA ASN A 41 -1.327 -8.834 1.946 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.503 -9.449 0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 41 0.001 -9.954 0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -1.406 -7.947 -0.515 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -0.469 -6.599 -1.167 1.00 0.00 H new ATOM 624 N GLU A 42 0.865 -9.821 3.986 1.00 0.00 N ATOM 625 CA GLU A 42 1.291 -10.803 4.995 1.00 0.00 C ATOM 626 C GLU A 42 0.358 -11.083 6.164 1.00 0.00 C ATOM 627 O GLU A 42 -0.052 -12.217 6.328 1.00 0.00 O ATOM 628 CB GLU A 42 2.699 -10.313 5.456 1.00 0.00 C ATOM 629 CG GLU A 42 3.509 -9.741 4.219 1.00 0.00 C ATOM 630 CD GLU A 42 4.881 -9.201 4.646 1.00 0.00 C ATOM 631 OE1 GLU A 42 4.908 -8.045 5.038 1.00 0.00 O ATOM 632 OE2 GLU A 42 5.824 -9.974 4.560 1.00 0.00 O ATOM 0 H GLU A 42 1.296 -8.904 4.102 1.00 0.00 H new ATOM 0 HA GLU A 42 1.292 -11.788 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.592 -9.542 6.219 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.249 -11.137 5.911 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.641 -10.526 3.475 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.935 -8.945 3.744 1.00 0.00 H new ATOM 639 N CYS A 43 0.032 -10.093 6.943 1.00 0.00 N ATOM 640 CA CYS A 43 -0.880 -10.326 8.097 1.00 0.00 C ATOM 641 C CYS A 43 -2.047 -9.394 7.845 1.00 0.00 C ATOM 642 O CYS A 43 -3.110 -9.574 8.409 1.00 0.00 O ATOM 643 CB CYS A 43 -0.190 -9.961 9.412 1.00 0.00 C ATOM 644 SG CYS A 43 0.131 -8.206 9.700 1.00 0.00 S ATOM 0 H CYS A 43 0.357 -9.132 6.832 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.183 -11.370 8.181 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.803 -10.334 10.233 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.761 -10.493 9.457 1.00 0.00 H new ATOM 650 N GLY A 44 -1.802 -8.417 6.996 1.00 0.00 N ATOM 651 CA GLY A 44 -2.912 -7.458 6.700 1.00 0.00 C ATOM 652 C GLY A 44 -2.927 -6.150 7.511 1.00 0.00 C ATOM 653 O GLY A 44 -3.794 -5.942 8.339 1.00 0.00 O ATOM 0 H GLY A 44 -0.919 -8.248 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.868 -7.202 5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -3.859 -7.972 6.865 1.00 0.00 H new ATOM 657 N ASN A 45 -1.965 -5.308 7.243 1.00 0.00 N ATOM 658 CA ASN A 45 -1.824 -3.983 7.925 1.00 0.00 C ATOM 659 C ASN A 45 -2.088 -3.027 6.748 1.00 0.00 C ATOM 660 O ASN A 45 -1.421 -3.165 5.749 1.00 0.00 O ATOM 661 CB ASN A 45 -0.379 -3.872 8.456 1.00 0.00 C ATOM 662 CG ASN A 45 -0.187 -2.755 9.450 1.00 0.00 C ATOM 663 OD1 ASN A 45 -1.042 -1.932 9.714 1.00 0.00 O ATOM 664 ND2 ASN A 45 0.976 -2.720 10.024 1.00 0.00 N ATOM 0 H ASN A 45 -1.240 -5.491 6.550 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.477 -3.796 8.778 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.099 -4.816 8.924 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.298 -3.720 7.615 1.00 0.00 H new ATOM 0 HD21 ASN A 45 1.185 -1.994 10.709 1.00 0.00 H new ATOM 0 HD22 ASN A 45 1.681 -3.419 9.790 1.00 0.00 H new ATOM 671 N ARG A 46 -3.016 -2.105 6.836 1.00 0.00 N ATOM 672 CA ARG A 46 -3.254 -1.183 5.673 1.00 0.00 C ATOM 673 C ARG A 46 -3.101 0.265 6.157 1.00 0.00 C ATOM 674 O ARG A 46 -3.792 0.701 7.059 1.00 0.00 O ATOM 675 CB ARG A 46 -4.684 -1.470 5.107 1.00 0.00 C ATOM 676 CG ARG A 46 -5.824 -1.133 6.104 1.00 0.00 C ATOM 677 CD ARG A 46 -7.179 -1.552 5.507 1.00 0.00 C ATOM 678 NE ARG A 46 -8.258 -0.983 6.376 1.00 0.00 N ATOM 679 CZ ARG A 46 -9.108 -0.107 5.902 1.00 0.00 C ATOM 680 NH1 ARG A 46 -8.685 0.840 5.107 1.00 0.00 N ATOM 681 NH2 ARG A 46 -10.362 -0.195 6.247 1.00 0.00 N ATOM 0 H ARG A 46 -3.613 -1.949 7.648 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.532 -1.345 4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.828 -0.892 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.752 -2.522 4.831 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.657 -1.649 7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.826 -0.065 6.321 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.277 -1.183 4.486 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.257 -2.638 5.463 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.332 -1.281 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.697 0.894 4.859 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.343 1.525 4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.667 -0.937 6.876 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.038 0.479 5.888 1.00 0.00 H new ATOM 695 N TRP A 47 -2.183 0.968 5.541 1.00 0.00 N ATOM 696 CA TRP A 47 -1.930 2.385 5.924 1.00 0.00 C ATOM 697 C TRP A 47 -1.520 3.228 4.707 1.00 0.00 C ATOM 698 O TRP A 47 -1.206 2.707 3.660 1.00 0.00 O ATOM 699 CB TRP A 47 -0.836 2.340 7.000 1.00 0.00 C ATOM 700 CG TRP A 47 0.511 1.959 6.368 1.00 0.00 C ATOM 701 CD1 TRP A 47 1.433 2.883 5.993 1.00 0.00 C ATOM 702 CD2 TRP A 47 0.973 0.713 6.086 1.00 0.00 C ATOM 703 NE1 TRP A 47 2.408 2.147 5.504 1.00 0.00 N ATOM 704 CE2 TRP A 47 2.229 0.835 5.520 1.00 0.00 C ATOM 705 CE3 TRP A 47 0.441 -0.559 6.260 1.00 0.00 C ATOM 706 CZ2 TRP A 47 2.936 -0.282 5.132 1.00 0.00 C ATOM 707 CZ3 TRP A 47 1.163 -1.668 5.865 1.00 0.00 C ATOM 708 CH2 TRP A 47 2.404 -1.532 5.303 1.00 0.00 C ATOM 0 H TRP A 47 -1.596 0.616 4.785 1.00 0.00 H new ATOM 0 HA TRP A 47 -2.829 2.865 6.311 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -0.756 3.311 7.489 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.103 1.617 7.771 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.379 3.958 6.076 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.260 2.566 5.131 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.536 -0.680 6.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 3.915 -0.171 4.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.744 -2.654 6.001 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.960 -2.406 4.996 1.00 0.00 H new ATOM 719 N LYS A 48 -1.544 4.515 4.904 1.00 0.00 N ATOM 720 CA LYS A 48 -1.164 5.486 3.824 1.00 0.00 C ATOM 721 C LYS A 48 -0.115 6.418 4.451 1.00 0.00 C ATOM 722 O LYS A 48 -0.054 6.528 5.662 1.00 0.00 O ATOM 723 CB LYS A 48 -2.332 6.399 3.387 1.00 0.00 C ATOM 724 CG LYS A 48 -3.717 5.730 3.421 1.00 0.00 C ATOM 725 CD LYS A 48 -4.741 6.857 3.134 1.00 0.00 C ATOM 726 CE LYS A 48 -6.173 6.319 2.993 1.00 0.00 C ATOM 727 NZ LYS A 48 -6.631 5.704 4.268 1.00 0.00 N ATOM 0 H LYS A 48 -1.816 4.951 5.785 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.828 4.920 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.351 7.276 4.034 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.139 6.753 2.374 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.787 4.939 2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.905 5.270 4.391 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.708 7.589 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.459 7.378 2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -6.845 7.130 2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.212 5.580 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.618 5.392 4.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.030 4.886 4.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.565 6.404 5.034 1.00 0.00 H new ATOM 741 N PHE A 49 0.678 7.056 3.627 1.00 0.00 N ATOM 742 CA PHE A 49 1.715 7.995 4.170 1.00 0.00 C ATOM 743 C PHE A 49 1.815 9.185 3.191 1.00 0.00 C ATOM 744 O PHE A 49 1.837 10.327 3.610 1.00 0.00 O ATOM 745 CB PHE A 49 3.065 7.216 4.327 1.00 0.00 C ATOM 746 CG PHE A 49 3.749 6.941 2.995 1.00 0.00 C ATOM 747 CD1 PHE A 49 3.232 6.013 2.117 1.00 0.00 C ATOM 748 CD2 PHE A 49 4.895 7.638 2.659 1.00 0.00 C ATOM 749 CE1 PHE A 49 3.856 5.787 0.920 1.00 0.00 C ATOM 750 CE2 PHE A 49 5.517 7.410 1.455 1.00 0.00 C ATOM 751 CZ PHE A 49 4.995 6.483 0.587 1.00 0.00 C ATOM 0 H PHE A 49 0.656 6.971 2.611 1.00 0.00 H new ATOM 0 HA PHE A 49 1.456 8.383 5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.738 7.790 4.964 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.876 6.270 4.835 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.337 5.466 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 49 5.303 8.365 3.346 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.452 5.058 0.233 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.411 7.957 1.193 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.480 6.300 -0.360 1.00 0.00 H new ATOM 761 N CYS A 50 1.873 8.870 1.918 1.00 0.00 N ATOM 762 CA CYS A 50 1.966 9.901 0.828 1.00 0.00 C ATOM 763 C CYS A 50 0.763 9.755 -0.116 1.00 0.00 C ATOM 764 O CYS A 50 -0.386 9.857 0.273 1.00 0.00 O ATOM 765 CB CYS A 50 3.254 9.719 0.010 1.00 0.00 C ATOM 766 SG CYS A 50 4.807 10.227 0.784 1.00 0.00 S ATOM 0 H CYS A 50 1.859 7.909 1.577 1.00 0.00 H new ATOM 0 HA CYS A 50 1.973 10.888 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.339 8.665 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.144 10.275 -0.921 1.00 0.00 H new ATOM 0 HG CYS A 50 5.378 9.194 1.329 1.00 0.00 H new TER 772 CYS A 50 HETATM 773 ZN ZN A 51 2.199 -7.671 8.605 1.00 0.00 ZN