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 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.964 K(o=-0.2,f=-1.9) USER MOD Set 1.3: A 36 THR OG1 : rot -99:sc= 0.764 USER MOD Set 2.1: A 1 LYS NZ :NH3+ -107:sc= -1.85 (180deg=-3.74!) USER MOD Set 2.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 21 THR OG1 : rot -150:sc= -0.0385 USER MOD Set 3.1: A 6 GLN : amide:sc= 0 X(o=-0.031,f=-0.031) USER MOD Set 3.2: A 19 ASN : amide:sc= -0.0313 X(o=-0.031,f=-0.053) USER MOD Set 4.1: A 11 THR OG1 : rot 160:sc= -0.299 USER MOD Set 4.2: A 18 LYS NZ :NH3+ 173:sc= -0.0145 (180deg=-0.103) USER MOD Single : A 1 LYS N :NH3+ -107:sc= 0.0252 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 133:sc= -1.46 USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0354) USER MOD Single : A 16 LYS NZ :NH3+ 158:sc= -0.129 (180deg=-0.594) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot -147:sc= 0.386 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.662 X(o=-0.66,f=-0.18) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.25 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 MET CE :methyl 177:sc=-0.00239 (180deg=-0.0254) USER MOD Single : A 35 THR OG1 : rot 25:sc= 0.633 USER MOD Single : A 41 ASN : amide:sc= -7.07! C(o=-7.1!,f=-11!) USER MOD Single : A 45 ASN : amide:sc= -3.27! C(o=-3.3!,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ -147:sc= -0.863 (180deg=-2.16!) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.546 -3.600 10.033 1.00 0.00 N ATOM 2 CA LYS A 1 2.075 -3.702 10.255 1.00 0.00 C ATOM 3 C LYS A 1 1.604 -5.164 10.266 1.00 0.00 C ATOM 4 O LYS A 1 2.215 -6.026 9.666 1.00 0.00 O ATOM 5 CB LYS A 1 1.338 -2.920 9.140 1.00 0.00 C ATOM 6 CG LYS A 1 1.484 -1.386 9.394 1.00 0.00 C ATOM 7 CD LYS A 1 0.089 -0.760 9.664 1.00 0.00 C ATOM 8 CE LYS A 1 -0.541 -1.348 10.951 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.883 -0.747 11.186 1.00 0.00 N ATOM 0 H1 LYS A 1 4.013 -3.330 10.922 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.914 -4.519 9.714 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.739 -2.880 9.308 1.00 0.00 H new ATOM 0 HA LYS A 1 1.844 -3.274 11.230 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.752 -3.179 8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.284 -3.198 9.123 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.142 -1.210 10.245 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.946 -0.908 8.530 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.184 0.321 9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.568 -0.946 8.815 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.630 -2.431 10.860 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.108 -1.152 11.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.831 -0.081 11.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.191 -0.240 10.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.566 -1.499 11.407 1.00 0.00 H new ATOM 25 N THR A 2 0.516 -5.366 10.970 1.00 0.00 N ATOM 26 CA THR A 2 -0.127 -6.713 11.124 1.00 0.00 C ATOM 27 C THR A 2 -1.651 -6.608 11.039 1.00 0.00 C ATOM 28 O THR A 2 -2.303 -7.478 10.493 1.00 0.00 O ATOM 29 CB THR A 2 0.263 -7.331 12.488 1.00 0.00 C ATOM 30 OG1 THR A 2 0.094 -6.300 13.455 1.00 0.00 O ATOM 31 CG2 THR A 2 1.756 -7.704 12.539 1.00 0.00 C ATOM 0 H THR A 2 0.027 -4.621 11.465 1.00 0.00 H new ATOM 0 HA THR A 2 0.227 -7.349 10.313 1.00 0.00 H new ATOM 0 HB THR A 2 -0.342 -8.221 12.659 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.328 -6.643 14.343 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.990 -8.135 13.513 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.976 -8.432 11.758 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.360 -6.810 12.383 1.00 0.00 H new ATOM 39 N GLY A 3 -2.167 -5.537 11.591 1.00 0.00 N ATOM 40 CA GLY A 3 -3.645 -5.311 11.586 1.00 0.00 C ATOM 41 C GLY A 3 -4.047 -4.560 10.315 1.00 0.00 C ATOM 42 O GLY A 3 -4.844 -5.050 9.539 1.00 0.00 O ATOM 0 H GLY A 3 -1.623 -4.805 12.048 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.169 -6.266 11.637 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.938 -4.739 12.466 1.00 0.00 H new ATOM 46 N GLY A 4 -3.475 -3.394 10.148 1.00 0.00 N ATOM 47 CA GLY A 4 -3.768 -2.543 8.952 1.00 0.00 C ATOM 48 C GLY A 4 -4.302 -1.182 9.390 1.00 0.00 C ATOM 49 O GLY A 4 -4.565 -0.968 10.557 1.00 0.00 O ATOM 0 H GLY A 4 -2.805 -2.988 10.802 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.863 -2.413 8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.498 -3.040 8.314 1.00 0.00 H new ATOM 53 N THR A 5 -4.447 -0.303 8.433 1.00 0.00 N ATOM 54 CA THR A 5 -4.960 1.076 8.709 1.00 0.00 C ATOM 55 C THR A 5 -6.285 1.205 7.972 1.00 0.00 C ATOM 56 O THR A 5 -7.263 1.665 8.526 1.00 0.00 O ATOM 57 CB THR A 5 -3.912 2.121 8.194 1.00 0.00 C ATOM 58 OG1 THR A 5 -2.668 1.620 8.682 1.00 0.00 O ATOM 59 CG2 THR A 5 -4.078 3.439 8.963 1.00 0.00 C ATOM 0 H THR A 5 -4.228 -0.484 7.453 1.00 0.00 H new ATOM 0 HA THR A 5 -5.110 1.257 9.773 1.00 0.00 H new ATOM 0 HB THR A 5 -3.999 2.267 7.117 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.943 2.217 8.403 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.348 4.164 8.603 1.00 0.00 H new ATOM 0 HG22 THR A 5 -5.084 3.828 8.806 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.920 3.262 10.027 1.00 0.00 H new ATOM 67 N GLN A 6 -6.231 0.793 6.731 1.00 0.00 N ATOM 68 CA GLN A 6 -7.390 0.802 5.781 1.00 0.00 C ATOM 69 C GLN A 6 -7.507 2.201 5.207 1.00 0.00 C ATOM 70 O GLN A 6 -7.840 3.143 5.901 1.00 0.00 O ATOM 71 CB GLN A 6 -8.747 0.434 6.475 1.00 0.00 C ATOM 72 CG GLN A 6 -9.841 0.342 5.376 1.00 0.00 C ATOM 73 CD GLN A 6 -11.203 0.036 6.010 1.00 0.00 C ATOM 74 OE1 GLN A 6 -11.375 -0.926 6.728 1.00 0.00 O ATOM 75 NE2 GLN A 6 -12.202 0.840 5.762 1.00 0.00 N ATOM 0 H GLN A 6 -5.375 0.428 6.313 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.204 0.052 5.013 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.659 -0.515 7.005 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.013 1.189 7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.891 1.280 4.823 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.582 -0.437 4.659 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.066 1.651 5.159 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.118 0.656 6.171 1.00 0.00 H new ATOM 84 N THR A 7 -7.218 2.273 3.942 1.00 0.00 N ATOM 85 CA THR A 7 -7.269 3.559 3.204 1.00 0.00 C ATOM 86 C THR A 7 -8.199 3.455 1.986 1.00 0.00 C ATOM 87 O THR A 7 -8.772 4.444 1.575 1.00 0.00 O ATOM 88 CB THR A 7 -5.819 3.897 2.804 1.00 0.00 C ATOM 89 OG1 THR A 7 -5.933 5.124 2.105 1.00 0.00 O ATOM 90 CG2 THR A 7 -5.216 2.875 1.809 1.00 0.00 C ATOM 0 H THR A 7 -6.941 1.472 3.374 1.00 0.00 H new ATOM 0 HA THR A 7 -7.681 4.356 3.823 1.00 0.00 H new ATOM 0 HB THR A 7 -5.182 3.910 3.688 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.256 5.752 2.433 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.194 3.165 1.564 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.213 1.884 2.263 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.816 2.856 0.899 1.00 0.00 H new ATOM 98 N ASP A 8 -8.318 2.259 1.459 1.00 0.00 N ATOM 99 CA ASP A 8 -9.193 2.021 0.253 1.00 0.00 C ATOM 100 C ASP A 8 -8.731 3.000 -0.864 1.00 0.00 C ATOM 101 O ASP A 8 -9.470 3.855 -1.314 1.00 0.00 O ATOM 102 CB ASP A 8 -10.679 2.287 0.649 1.00 0.00 C ATOM 103 CG ASP A 8 -11.028 1.504 1.936 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.978 0.285 1.884 1.00 0.00 O ATOM 105 OD2 ASP A 8 -11.328 2.166 2.914 1.00 0.00 O ATOM 0 H ASP A 8 -7.845 1.427 1.812 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.112 0.995 -0.106 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.837 3.354 0.808 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.341 1.984 -0.162 1.00 0.00 H new ATOM 110 N LEU A 9 -7.493 2.812 -1.256 1.00 0.00 N ATOM 111 CA LEU A 9 -6.795 3.622 -2.306 1.00 0.00 C ATOM 112 C LEU A 9 -6.232 2.695 -3.403 1.00 0.00 C ATOM 113 O LEU A 9 -6.183 3.037 -4.567 1.00 0.00 O ATOM 114 CB LEU A 9 -5.615 4.404 -1.645 1.00 0.00 C ATOM 115 CG LEU A 9 -5.821 5.913 -1.416 1.00 0.00 C ATOM 116 CD1 LEU A 9 -7.173 6.242 -0.730 1.00 0.00 C ATOM 117 CD2 LEU A 9 -4.631 6.400 -0.507 1.00 0.00 C ATOM 0 H LEU A 9 -6.902 2.080 -0.862 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.505 4.317 -2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.398 3.941 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.730 4.273 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.841 6.421 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.260 7.320 -0.596 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.993 5.887 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.217 5.751 0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.733 7.468 -0.316 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.650 5.858 0.439 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.685 6.211 -1.014 1.00 0.00 H new ATOM 129 N PHE A 10 -5.825 1.543 -2.938 1.00 0.00 N ATOM 130 CA PHE A 10 -5.214 0.465 -3.783 1.00 0.00 C ATOM 131 C PHE A 10 -6.001 -0.863 -3.790 1.00 0.00 C ATOM 132 O PHE A 10 -6.793 -1.100 -2.897 1.00 0.00 O ATOM 133 CB PHE A 10 -3.846 0.299 -3.198 1.00 0.00 C ATOM 134 CG PHE A 10 -3.059 1.619 -3.255 1.00 0.00 C ATOM 135 CD1 PHE A 10 -2.579 2.114 -4.454 1.00 0.00 C ATOM 136 CD2 PHE A 10 -2.825 2.329 -2.092 1.00 0.00 C ATOM 137 CE1 PHE A 10 -1.876 3.302 -4.485 1.00 0.00 C ATOM 138 CE2 PHE A 10 -2.125 3.514 -2.124 1.00 0.00 C ATOM 139 CZ PHE A 10 -1.650 4.001 -3.320 1.00 0.00 C ATOM 0 H PHE A 10 -5.895 1.291 -1.952 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.210 0.745 -4.836 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.927 -0.036 -2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.305 -0.475 -3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.755 1.569 -5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.195 1.951 -1.150 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.503 3.684 -5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.949 4.062 -1.210 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.101 4.930 -3.345 1.00 0.00 H new ATOM 149 N THR A 11 -5.764 -1.684 -4.792 1.00 0.00 N ATOM 150 CA THR A 11 -6.455 -3.004 -4.893 1.00 0.00 C ATOM 151 C THR A 11 -5.406 -4.084 -4.618 1.00 0.00 C ATOM 152 O THR A 11 -4.216 -3.878 -4.756 1.00 0.00 O ATOM 153 CB THR A 11 -7.027 -3.225 -6.322 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.229 -2.468 -6.383 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.427 -4.722 -6.614 1.00 0.00 C ATOM 0 H THR A 11 -5.112 -1.487 -5.551 1.00 0.00 H new ATOM 0 HA THR A 11 -7.281 -3.042 -4.182 1.00 0.00 H new ATOM 0 HB THR A 11 -6.263 -2.938 -7.044 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.464 -2.303 -7.320 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.818 -4.803 -7.628 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.549 -5.360 -6.512 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.191 -5.040 -5.904 1.00 0.00 H new ATOM 163 N CYS A 12 -5.927 -5.213 -4.240 1.00 0.00 N ATOM 164 CA CYS A 12 -5.105 -6.404 -3.929 1.00 0.00 C ATOM 165 C CYS A 12 -5.234 -7.325 -5.132 1.00 0.00 C ATOM 166 O CYS A 12 -6.328 -7.611 -5.584 1.00 0.00 O ATOM 167 CB CYS A 12 -5.650 -7.106 -2.735 1.00 0.00 C ATOM 168 SG CYS A 12 -4.920 -8.734 -2.467 1.00 0.00 S ATOM 0 H CYS A 12 -6.930 -5.361 -4.131 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.072 -6.124 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.481 -6.490 -1.852 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.729 -7.214 -2.847 1.00 0.00 H new ATOM 173 N GLY A 13 -4.106 -7.772 -5.603 1.00 0.00 N ATOM 174 CA GLY A 13 -4.085 -8.684 -6.784 1.00 0.00 C ATOM 175 C GLY A 13 -4.139 -10.152 -6.356 1.00 0.00 C ATOM 176 O GLY A 13 -3.476 -11.003 -6.916 1.00 0.00 O ATOM 0 H GLY A 13 -3.189 -7.544 -5.219 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.932 -8.461 -7.433 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.181 -8.506 -7.367 1.00 0.00 H new ATOM 180 N LYS A 14 -4.950 -10.372 -5.353 1.00 0.00 N ATOM 181 CA LYS A 14 -5.164 -11.748 -4.781 1.00 0.00 C ATOM 182 C LYS A 14 -6.668 -12.022 -4.660 1.00 0.00 C ATOM 183 O LYS A 14 -7.186 -12.943 -5.260 1.00 0.00 O ATOM 184 CB LYS A 14 -4.562 -11.900 -3.364 1.00 0.00 C ATOM 185 CG LYS A 14 -3.025 -12.066 -3.355 1.00 0.00 C ATOM 186 CD LYS A 14 -2.635 -13.386 -4.056 1.00 0.00 C ATOM 187 CE LYS A 14 -1.218 -13.831 -3.617 1.00 0.00 C ATOM 188 NZ LYS A 14 -0.194 -12.805 -3.968 1.00 0.00 N ATOM 0 H LYS A 14 -5.489 -9.640 -4.891 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.671 -12.447 -5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.827 -11.025 -2.771 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.015 -12.764 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.556 -11.223 -3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.656 -12.066 -2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.359 -14.163 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.663 -13.253 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.207 -14.006 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.967 -14.777 -4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.756 -13.187 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.281 -12.558 -4.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.342 -11.954 -3.388 1.00 0.00 H new ATOM 202 N CYS A 15 -7.314 -11.194 -3.873 1.00 0.00 N ATOM 203 CA CYS A 15 -8.788 -11.324 -3.642 1.00 0.00 C ATOM 204 C CYS A 15 -9.544 -10.383 -4.588 1.00 0.00 C ATOM 205 O CYS A 15 -10.750 -10.479 -4.717 1.00 0.00 O ATOM 206 CB CYS A 15 -9.080 -10.982 -2.160 1.00 0.00 C ATOM 207 SG CYS A 15 -8.373 -9.473 -1.450 1.00 0.00 S ATOM 0 H CYS A 15 -6.874 -10.421 -3.373 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.122 -12.341 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.162 -10.925 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.738 -11.822 -1.555 1.00 0.00 H new ATOM 212 N LYS A 16 -8.785 -9.510 -5.207 1.00 0.00 N ATOM 213 CA LYS A 16 -9.291 -8.502 -6.184 1.00 0.00 C ATOM 214 C LYS A 16 -10.308 -7.517 -5.557 1.00 0.00 C ATOM 215 O LYS A 16 -11.353 -7.290 -6.136 1.00 0.00 O ATOM 216 CB LYS A 16 -9.919 -9.287 -7.359 1.00 0.00 C ATOM 217 CG LYS A 16 -8.910 -10.306 -7.973 1.00 0.00 C ATOM 218 CD LYS A 16 -9.447 -10.887 -9.307 1.00 0.00 C ATOM 219 CE LYS A 16 -9.298 -9.879 -10.462 1.00 0.00 C ATOM 220 NZ LYS A 16 -7.852 -9.615 -10.717 1.00 0.00 N ATOM 0 H LYS A 16 -7.777 -9.457 -5.062 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.465 -7.878 -6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.806 -9.817 -7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.247 -8.589 -8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.952 -9.815 -8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.730 -11.116 -7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.907 -11.802 -9.550 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.497 -11.157 -9.191 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.770 -10.271 -11.363 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.809 -8.949 -10.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.730 -9.256 -11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.504 -8.907 -10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.313 -10.497 -10.604 1.00 0.00 H new ATOM 234 N LYS A 17 -10.002 -6.951 -4.402 1.00 0.00 N ATOM 235 CA LYS A 17 -10.951 -5.993 -3.756 1.00 0.00 C ATOM 236 C LYS A 17 -10.150 -4.718 -3.421 1.00 0.00 C ATOM 237 O LYS A 17 -8.954 -4.676 -3.643 1.00 0.00 O ATOM 238 CB LYS A 17 -11.542 -6.613 -2.453 1.00 0.00 C ATOM 239 CG LYS A 17 -11.731 -8.169 -2.548 1.00 0.00 C ATOM 240 CD LYS A 17 -12.977 -8.609 -1.749 1.00 0.00 C ATOM 241 CE LYS A 17 -13.034 -10.151 -1.700 1.00 0.00 C ATOM 242 NZ LYS A 17 -14.345 -10.613 -1.159 1.00 0.00 N ATOM 0 H LYS A 17 -9.137 -7.116 -3.887 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.783 -5.766 -4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.883 -6.383 -1.616 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.504 -6.148 -2.239 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.837 -8.466 -3.591 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.846 -8.674 -2.161 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.937 -8.203 -0.738 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -13.880 -8.215 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.884 -10.557 -2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.224 -10.530 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.363 -11.653 -1.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.474 -10.241 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.113 -10.268 -1.769 1.00 0.00 H new ATOM 256 N LYS A 18 -10.833 -3.732 -2.892 1.00 0.00 N ATOM 257 CA LYS A 18 -10.184 -2.425 -2.516 1.00 0.00 C ATOM 258 C LYS A 18 -10.166 -2.176 -0.982 1.00 0.00 C ATOM 259 O LYS A 18 -10.564 -1.119 -0.528 1.00 0.00 O ATOM 260 CB LYS A 18 -10.946 -1.242 -3.203 1.00 0.00 C ATOM 261 CG LYS A 18 -10.936 -1.265 -4.753 1.00 0.00 C ATOM 262 CD LYS A 18 -11.769 -2.439 -5.328 1.00 0.00 C ATOM 263 CE LYS A 18 -12.225 -2.077 -6.756 1.00 0.00 C ATOM 264 NZ LYS A 18 -11.062 -1.807 -7.653 1.00 0.00 N ATOM 0 H LYS A 18 -11.834 -3.774 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 18 -9.150 -2.480 -2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.981 -1.250 -2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.507 -0.303 -2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.331 -0.322 -5.131 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.908 -1.344 -5.107 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.173 -3.352 -5.343 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.634 -2.633 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.820 -2.893 -7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.870 -1.199 -6.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.398 -1.684 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.577 -0.941 -7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.400 -2.608 -7.613 1.00 0.00 H new ATOM 278 N ASN A 19 -9.710 -3.140 -0.216 1.00 0.00 N ATOM 279 CA ASN A 19 -9.652 -2.973 1.274 1.00 0.00 C ATOM 280 C ASN A 19 -8.211 -3.280 1.675 1.00 0.00 C ATOM 281 O ASN A 19 -7.849 -4.258 2.299 1.00 0.00 O ATOM 282 CB ASN A 19 -10.637 -3.938 1.930 1.00 0.00 C ATOM 283 CG ASN A 19 -10.707 -3.630 3.434 1.00 0.00 C ATOM 284 OD1 ASN A 19 -11.102 -2.555 3.838 1.00 0.00 O ATOM 285 ND2 ASN A 19 -10.338 -4.538 4.294 1.00 0.00 N ATOM 0 H ASN A 19 -9.374 -4.040 -0.560 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.929 -1.968 1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.623 -3.835 1.478 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.319 -4.968 1.770 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.383 -4.342 5.294 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.004 -5.445 3.967 1.00 0.00 H new ATOM 292 N CYS A 20 -7.437 -2.330 1.247 1.00 0.00 N ATOM 293 CA CYS A 20 -5.969 -2.302 1.453 1.00 0.00 C ATOM 294 C CYS A 20 -5.594 -1.106 2.319 1.00 0.00 C ATOM 295 O CYS A 20 -6.332 -0.151 2.460 1.00 0.00 O ATOM 296 CB CYS A 20 -5.310 -2.182 0.085 1.00 0.00 C ATOM 297 SG CYS A 20 -5.793 -3.450 -1.113 1.00 0.00 S ATOM 0 H CYS A 20 -7.788 -1.523 0.731 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.635 -3.209 1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.547 -1.203 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.228 -2.220 0.215 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.790 -3.709 -1.898 1.00 0.00 H new ATOM 303 N THR A 21 -4.423 -1.247 2.865 1.00 0.00 N ATOM 304 CA THR A 21 -3.819 -0.203 3.748 1.00 0.00 C ATOM 305 C THR A 21 -2.486 0.140 3.076 1.00 0.00 C ATOM 306 O THR A 21 -1.902 -0.687 2.404 1.00 0.00 O ATOM 307 CB THR A 21 -3.557 -0.757 5.168 1.00 0.00 C ATOM 308 OG1 THR A 21 -3.081 0.386 5.858 1.00 0.00 O ATOM 309 CG2 THR A 21 -2.343 -1.706 5.245 1.00 0.00 C ATOM 0 H THR A 21 -3.835 -2.070 2.734 1.00 0.00 H new ATOM 0 HA THR A 21 -4.477 0.659 3.863 1.00 0.00 H new ATOM 0 HB THR A 21 -4.449 -1.271 5.525 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.460 0.107 6.563 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.219 -2.056 6.270 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.506 -2.560 4.587 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.445 -1.174 4.932 1.00 0.00 H new ATOM 317 N TYR A 22 -2.034 1.343 3.277 1.00 0.00 N ATOM 318 CA TYR A 22 -0.740 1.768 2.657 1.00 0.00 C ATOM 319 C TYR A 22 0.186 2.441 3.672 1.00 0.00 C ATOM 320 O TYR A 22 -0.214 2.843 4.748 1.00 0.00 O ATOM 321 CB TYR A 22 -1.047 2.737 1.457 1.00 0.00 C ATOM 322 CG TYR A 22 -1.499 4.147 1.887 1.00 0.00 C ATOM 323 CD1 TYR A 22 -2.192 4.368 3.053 1.00 0.00 C ATOM 324 CD2 TYR A 22 -1.211 5.234 1.090 1.00 0.00 C ATOM 325 CE1 TYR A 22 -2.582 5.615 3.441 1.00 0.00 C ATOM 326 CE2 TYR A 22 -1.604 6.501 1.471 1.00 0.00 C ATOM 327 CZ TYR A 22 -2.293 6.703 2.647 1.00 0.00 C ATOM 328 OH TYR A 22 -2.663 7.976 3.021 1.00 0.00 O ATOM 0 H TYR A 22 -2.499 2.053 3.842 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.218 0.882 2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.154 2.826 0.838 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.823 2.292 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.436 3.525 3.683 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.675 5.094 0.163 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.117 5.750 4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.368 7.345 0.839 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.374 8.615 2.337 1.00 0.00 H new ATOM 338 N THR A 23 1.416 2.515 3.251 1.00 0.00 N ATOM 339 CA THR A 23 2.513 3.128 4.039 1.00 0.00 C ATOM 340 C THR A 23 3.213 4.083 3.086 1.00 0.00 C ATOM 341 O THR A 23 3.584 3.734 1.982 1.00 0.00 O ATOM 342 CB THR A 23 3.491 2.038 4.525 1.00 0.00 C ATOM 343 OG1 THR A 23 2.790 1.359 5.560 1.00 0.00 O ATOM 344 CG2 THR A 23 4.715 2.667 5.230 1.00 0.00 C ATOM 0 H THR A 23 1.716 2.155 2.345 1.00 0.00 H new ATOM 0 HA THR A 23 2.141 3.644 4.924 1.00 0.00 H new ATOM 0 HB THR A 23 3.815 1.423 3.685 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.353 0.643 5.921 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.389 1.877 5.563 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.239 3.322 4.534 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.381 3.246 6.091 1.00 0.00 H new ATOM 352 N GLN A 24 3.370 5.272 3.582 1.00 0.00 N ATOM 353 CA GLN A 24 4.026 6.367 2.829 1.00 0.00 C ATOM 354 C GLN A 24 5.331 6.563 3.626 1.00 0.00 C ATOM 355 O GLN A 24 5.239 7.063 4.733 1.00 0.00 O ATOM 356 CB GLN A 24 3.072 7.607 2.885 1.00 0.00 C ATOM 357 CG GLN A 24 1.603 7.285 2.374 1.00 0.00 C ATOM 358 CD GLN A 24 1.290 8.193 1.171 1.00 0.00 C ATOM 359 OE1 GLN A 24 2.018 8.211 0.200 1.00 0.00 O ATOM 360 NE2 GLN A 24 0.232 8.958 1.173 1.00 0.00 N ATOM 0 H GLN A 24 3.058 5.539 4.516 1.00 0.00 H new ATOM 0 HA GLN A 24 4.230 6.188 1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.022 7.973 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.493 8.410 2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.524 6.236 2.087 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.880 7.452 3.172 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.395 8.960 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.032 9.554 0.370 1.00 0.00 H new ATOM 369 N VAL A 25 6.495 6.195 3.109 1.00 0.00 N ATOM 370 CA VAL A 25 7.715 6.418 3.959 1.00 0.00 C ATOM 371 C VAL A 25 8.353 7.679 3.399 1.00 0.00 C ATOM 372 O VAL A 25 8.921 7.638 2.326 1.00 0.00 O ATOM 373 CB VAL A 25 8.677 5.202 3.837 1.00 0.00 C ATOM 374 CG1 VAL A 25 9.904 5.410 4.756 1.00 0.00 C ATOM 375 CG2 VAL A 25 7.970 3.902 4.273 1.00 0.00 C ATOM 0 H VAL A 25 6.645 5.775 2.192 1.00 0.00 H new ATOM 0 HA VAL A 25 7.478 6.523 5.018 1.00 0.00 H new ATOM 0 HB VAL A 25 8.987 5.122 2.795 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.575 4.555 4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 25 10.431 6.317 4.460 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.572 5.504 5.790 1.00 0.00 H new ATOM 0 HG21 VAL A 25 8.660 3.064 4.180 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.648 3.993 5.310 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.102 3.729 3.637 1.00 0.00 H new ATOM 385 N GLN A 26 8.209 8.740 4.166 1.00 0.00 N ATOM 386 CA GLN A 26 8.738 10.116 3.846 1.00 0.00 C ATOM 387 C GLN A 26 9.458 10.132 2.492 1.00 0.00 C ATOM 388 O GLN A 26 10.660 9.962 2.393 1.00 0.00 O ATOM 389 CB GLN A 26 9.705 10.561 4.972 1.00 0.00 C ATOM 390 CG GLN A 26 9.681 12.116 5.037 1.00 0.00 C ATOM 391 CD GLN A 26 10.908 12.658 5.783 1.00 0.00 C ATOM 392 OE1 GLN A 26 11.417 12.063 6.711 1.00 0.00 O ATOM 393 NE2 GLN A 26 11.408 13.802 5.400 1.00 0.00 N ATOM 0 H GLN A 26 7.714 8.704 5.057 1.00 0.00 H new ATOM 0 HA GLN A 26 7.900 10.810 3.783 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.400 10.135 5.928 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.715 10.203 4.771 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.656 12.525 4.027 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.771 12.448 5.538 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.986 14.308 4.621 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.220 14.190 5.880 1.00 0.00 H new ATOM 402 N THR A 27 8.659 10.337 1.484 1.00 0.00 N ATOM 403 CA THR A 27 9.189 10.370 0.094 1.00 0.00 C ATOM 404 C THR A 27 9.836 11.705 -0.274 1.00 0.00 C ATOM 405 O THR A 27 11.039 11.779 -0.120 1.00 0.00 O ATOM 406 CB THR A 27 8.000 10.007 -0.850 1.00 0.00 C ATOM 407 OG1 THR A 27 6.883 10.757 -0.380 1.00 0.00 O ATOM 408 CG2 THR A 27 7.605 8.508 -0.666 1.00 0.00 C ATOM 0 H THR A 27 7.653 10.484 1.564 1.00 0.00 H new ATOM 0 HA THR A 27 9.999 9.648 -0.009 1.00 0.00 H new ATOM 0 HB THR A 27 8.271 10.205 -1.887 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.102 10.568 -0.941 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.775 8.266 -1.330 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.459 7.875 -0.907 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.306 8.335 0.368 1.00 0.00 H new ATOM 416 N ARG A 28 9.055 12.666 -0.717 1.00 0.00 N ATOM 417 CA ARG A 28 9.528 14.046 -1.130 1.00 0.00 C ATOM 418 C ARG A 28 11.016 14.282 -0.828 1.00 0.00 C ATOM 419 O ARG A 28 11.407 14.877 0.157 1.00 0.00 O ATOM 420 CB ARG A 28 8.668 15.104 -0.416 1.00 0.00 C ATOM 421 CG ARG A 28 9.027 16.537 -0.940 1.00 0.00 C ATOM 422 CD ARG A 28 7.947 17.551 -0.468 1.00 0.00 C ATOM 423 NE ARG A 28 8.253 18.952 -0.920 1.00 0.00 N ATOM 424 CZ ARG A 28 9.475 19.404 -1.012 1.00 0.00 C ATOM 425 NH1 ARG A 28 10.038 19.837 0.082 1.00 0.00 N ATOM 426 NH2 ARG A 28 10.087 19.421 -2.164 1.00 0.00 N ATOM 0 H ARG A 28 8.047 12.546 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 28 9.415 14.126 -2.211 1.00 0.00 H new ATOM 0 HB2 ARG A 28 7.611 14.900 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 28 8.832 15.051 0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.007 16.836 -0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.086 16.533 -2.028 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.973 17.250 -0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.879 17.528 0.620 1.00 0.00 H new ATOM 0 HE ARG A 28 7.480 19.571 -1.163 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.525 19.814 0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.991 20.199 0.056 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.611 19.080 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.041 19.775 -2.229 1.00 0.00 H new ATOM 440 N SER A 29 11.757 13.750 -1.764 1.00 0.00 N ATOM 441 CA SER A 29 13.259 13.761 -1.816 1.00 0.00 C ATOM 442 C SER A 29 13.945 14.013 -0.462 1.00 0.00 C ATOM 443 O SER A 29 14.780 14.876 -0.271 1.00 0.00 O ATOM 444 CB SER A 29 13.693 14.818 -2.830 1.00 0.00 C ATOM 445 OG SER A 29 13.019 14.507 -4.047 1.00 0.00 O ATOM 0 H SER A 29 11.346 13.267 -2.563 1.00 0.00 H new ATOM 0 HA SER A 29 13.577 12.761 -2.112 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.431 15.818 -2.485 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.774 14.802 -2.969 1.00 0.00 H new ATOM 0 HG SER A 29 13.265 15.162 -4.734 1.00 0.00 H new ATOM 451 N ALA A 30 13.506 13.172 0.429 1.00 0.00 N ATOM 452 CA ALA A 30 13.933 13.085 1.858 1.00 0.00 C ATOM 453 C ALA A 30 14.781 11.808 1.836 1.00 0.00 C ATOM 454 O ALA A 30 15.897 11.729 2.310 1.00 0.00 O ATOM 455 CB ALA A 30 12.710 12.889 2.730 1.00 0.00 C ATOM 0 H ALA A 30 12.799 12.474 0.198 1.00 0.00 H new ATOM 0 HA ALA A 30 14.456 13.961 2.241 1.00 0.00 H new ATOM 0 HB1 ALA A 30 13.014 12.825 3.775 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.032 13.733 2.601 1.00 0.00 H new ATOM 0 HB3 ALA A 30 12.202 11.968 2.443 1.00 0.00 H new ATOM 461 N ASP A 31 14.122 10.850 1.240 1.00 0.00 N ATOM 462 CA ASP A 31 14.625 9.463 1.026 1.00 0.00 C ATOM 463 C ASP A 31 14.355 9.137 -0.446 1.00 0.00 C ATOM 464 O ASP A 31 14.089 8.009 -0.818 1.00 0.00 O ATOM 465 CB ASP A 31 13.833 8.592 1.878 1.00 0.00 C ATOM 466 CG ASP A 31 13.971 9.017 3.355 1.00 0.00 C ATOM 467 OD1 ASP A 31 15.082 8.918 3.855 1.00 0.00 O ATOM 468 OD2 ASP A 31 12.957 9.422 3.899 1.00 0.00 O ATOM 0 H ASP A 31 13.183 10.990 0.866 1.00 0.00 H new ATOM 0 HA ASP A 31 15.684 9.345 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 31 12.786 8.632 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.160 7.559 1.758 1.00 0.00 H new ATOM 473 N GLU A 32 14.433 10.184 -1.208 1.00 0.00 N ATOM 474 CA GLU A 32 14.235 10.227 -2.665 1.00 0.00 C ATOM 475 C GLU A 32 13.768 8.982 -3.457 1.00 0.00 C ATOM 476 O GLU A 32 12.703 9.032 -4.039 1.00 0.00 O ATOM 477 CB GLU A 32 15.571 10.897 -3.199 1.00 0.00 C ATOM 478 CG GLU A 32 16.893 10.792 -2.332 1.00 0.00 C ATOM 479 CD GLU A 32 17.096 12.067 -1.491 1.00 0.00 C ATOM 480 OE1 GLU A 32 16.281 12.284 -0.614 1.00 0.00 O ATOM 481 OE2 GLU A 32 18.055 12.766 -1.774 1.00 0.00 O ATOM 0 H GLU A 32 14.650 11.104 -0.825 1.00 0.00 H new ATOM 0 HA GLU A 32 13.319 10.786 -2.858 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.786 10.465 -4.177 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.366 11.956 -3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.836 9.923 -1.676 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.752 10.641 -2.986 1.00 0.00 H new ATOM 488 N PRO A 33 14.518 7.925 -3.481 1.00 0.00 N ATOM 489 CA PRO A 33 14.065 6.588 -3.936 1.00 0.00 C ATOM 490 C PRO A 33 13.185 5.836 -2.907 1.00 0.00 C ATOM 491 O PRO A 33 13.454 4.699 -2.574 1.00 0.00 O ATOM 492 CB PRO A 33 15.399 5.904 -4.275 1.00 0.00 C ATOM 493 CG PRO A 33 16.359 6.495 -3.208 1.00 0.00 C ATOM 494 CD PRO A 33 15.911 7.975 -3.079 1.00 0.00 C ATOM 0 HA PRO A 33 13.381 6.621 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 33 15.329 4.819 -4.201 1.00 0.00 H new ATOM 0 HB3 PRO A 33 15.727 6.134 -5.289 1.00 0.00 H new ATOM 0 HG2 PRO A 33 16.273 5.968 -2.258 1.00 0.00 H new ATOM 0 HG3 PRO A 33 17.400 6.419 -3.522 1.00 0.00 H new ATOM 0 HD2 PRO A 33 16.025 8.345 -2.060 1.00 0.00 H new ATOM 0 HD3 PRO A 33 16.495 8.632 -3.724 1.00 0.00 H new ATOM 502 N MET A 34 12.153 6.499 -2.433 1.00 0.00 N ATOM 503 CA MET A 34 11.213 5.869 -1.435 1.00 0.00 C ATOM 504 C MET A 34 9.870 5.809 -2.142 1.00 0.00 C ATOM 505 O MET A 34 9.817 6.214 -3.288 1.00 0.00 O ATOM 506 CB MET A 34 11.162 6.739 -0.174 1.00 0.00 C ATOM 507 CG MET A 34 10.691 5.847 0.980 1.00 0.00 C ATOM 508 SD MET A 34 11.523 4.256 1.225 1.00 0.00 S ATOM 509 CE MET A 34 13.139 4.890 1.736 1.00 0.00 C ATOM 0 H MET A 34 11.917 7.456 -2.694 1.00 0.00 H new ATOM 0 HA MET A 34 11.523 4.874 -1.115 1.00 0.00 H new ATOM 0 HB2 MET A 34 12.144 7.159 0.042 1.00 0.00 H new ATOM 0 HB3 MET A 34 10.480 7.578 -0.314 1.00 0.00 H new ATOM 0 HG2 MET A 34 10.786 6.419 1.903 1.00 0.00 H new ATOM 0 HG3 MET A 34 9.629 5.649 0.836 1.00 0.00 H new ATOM 0 HE1 MET A 34 13.794 4.056 1.989 1.00 0.00 H new ATOM 0 HE2 MET A 34 13.580 5.463 0.920 1.00 0.00 H new ATOM 0 HE3 MET A 34 13.018 5.534 2.607 1.00 0.00 H new ATOM 519 N THR A 35 8.815 5.343 -1.512 1.00 0.00 N ATOM 520 CA THR A 35 7.539 5.292 -2.285 1.00 0.00 C ATOM 521 C THR A 35 6.362 5.091 -1.355 1.00 0.00 C ATOM 522 O THR A 35 6.482 5.036 -0.145 1.00 0.00 O ATOM 523 CB THR A 35 7.706 4.113 -3.370 1.00 0.00 C ATOM 524 OG1 THR A 35 8.239 4.713 -4.541 1.00 0.00 O ATOM 525 CG2 THR A 35 6.434 3.372 -3.851 1.00 0.00 C ATOM 0 H THR A 35 8.781 5.013 -0.548 1.00 0.00 H new ATOM 0 HA THR A 35 7.335 6.229 -2.803 1.00 0.00 H new ATOM 0 HB THR A 35 8.313 3.366 -2.859 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.728 5.527 -4.298 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.711 2.609 -4.578 1.00 0.00 H new ATOM 0 HG22 THR A 35 5.943 2.901 -2.999 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.751 4.084 -4.315 1.00 0.00 H new ATOM 533 N THR A 36 5.249 4.992 -2.013 1.00 0.00 N ATOM 534 CA THR A 36 3.951 4.780 -1.360 1.00 0.00 C ATOM 535 C THR A 36 3.742 3.275 -1.578 1.00 0.00 C ATOM 536 O THR A 36 3.237 2.839 -2.597 1.00 0.00 O ATOM 537 CB THR A 36 2.885 5.612 -2.085 1.00 0.00 C ATOM 538 OG1 THR A 36 3.390 6.937 -2.007 1.00 0.00 O ATOM 539 CG2 THR A 36 1.544 5.573 -1.324 1.00 0.00 C ATOM 0 H THR A 36 5.193 5.054 -3.030 1.00 0.00 H new ATOM 0 HA THR A 36 3.898 5.071 -0.311 1.00 0.00 H new ATOM 0 HB THR A 36 2.706 5.250 -3.097 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.951 7.411 -1.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.805 6.170 -1.858 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.195 4.543 -1.253 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.682 5.979 -0.322 1.00 0.00 H new ATOM 547 N PHE A 37 4.153 2.528 -0.589 1.00 0.00 N ATOM 548 CA PHE A 37 4.046 1.051 -0.613 1.00 0.00 C ATOM 549 C PHE A 37 2.663 0.700 -0.093 1.00 0.00 C ATOM 550 O PHE A 37 2.142 1.404 0.747 1.00 0.00 O ATOM 551 CB PHE A 37 5.124 0.508 0.303 1.00 0.00 C ATOM 552 CG PHE A 37 6.450 1.253 0.084 1.00 0.00 C ATOM 553 CD1 PHE A 37 7.168 1.113 -1.088 1.00 0.00 C ATOM 554 CD2 PHE A 37 6.933 2.079 1.083 1.00 0.00 C ATOM 555 CE1 PHE A 37 8.352 1.795 -1.251 1.00 0.00 C ATOM 556 CE2 PHE A 37 8.114 2.762 0.914 1.00 0.00 C ATOM 557 CZ PHE A 37 8.827 2.621 -0.252 1.00 0.00 C ATOM 0 H PHE A 37 4.573 2.901 0.263 1.00 0.00 H new ATOM 0 HA PHE A 37 4.177 0.629 -1.609 1.00 0.00 H new ATOM 0 HB2 PHE A 37 4.811 0.611 1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 37 5.264 -0.557 0.116 1.00 0.00 H new ATOM 0 HD1 PHE A 37 6.801 0.470 -1.874 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.378 2.188 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 37 8.914 1.683 -2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.481 3.409 1.697 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.756 3.155 -0.387 1.00 0.00 H new ATOM 567 N VAL A 38 2.097 -0.364 -0.588 1.00 0.00 N ATOM 568 CA VAL A 38 0.744 -0.760 -0.125 1.00 0.00 C ATOM 569 C VAL A 38 0.681 -2.262 0.116 1.00 0.00 C ATOM 570 O VAL A 38 1.299 -3.034 -0.586 1.00 0.00 O ATOM 571 CB VAL A 38 -0.279 -0.390 -1.191 1.00 0.00 C ATOM 572 CG1 VAL A 38 -1.686 -0.445 -0.588 1.00 0.00 C ATOM 573 CG2 VAL A 38 0.038 0.988 -1.825 1.00 0.00 C ATOM 0 H VAL A 38 2.514 -0.974 -1.292 1.00 0.00 H new ATOM 0 HA VAL A 38 0.527 -0.239 0.808 1.00 0.00 H new ATOM 0 HB VAL A 38 -0.229 -1.115 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.419 -0.180 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.887 -1.453 -0.225 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.754 0.259 0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.711 1.221 -2.581 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.024 1.756 -1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.024 0.957 -2.288 1.00 0.00 H new ATOM 583 N VAL A 39 -0.091 -2.606 1.112 1.00 0.00 N ATOM 584 CA VAL A 39 -0.279 -4.031 1.494 1.00 0.00 C ATOM 585 C VAL A 39 -1.779 -4.226 1.715 1.00 0.00 C ATOM 586 O VAL A 39 -2.495 -3.321 2.091 1.00 0.00 O ATOM 587 CB VAL A 39 0.533 -4.331 2.801 1.00 0.00 C ATOM 588 CG1 VAL A 39 0.234 -5.761 3.329 1.00 0.00 C ATOM 589 CG2 VAL A 39 2.041 -4.284 2.464 1.00 0.00 C ATOM 0 H VAL A 39 -0.609 -1.942 1.688 1.00 0.00 H new ATOM 0 HA VAL A 39 0.081 -4.713 0.724 1.00 0.00 H new ATOM 0 HB VAL A 39 0.253 -3.593 3.553 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.811 -5.942 4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.829 -5.852 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.511 -6.494 2.571 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.621 -4.491 3.363 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.268 -5.033 1.705 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.299 -3.295 2.085 1.00 0.00 H new ATOM 599 N CYS A 40 -2.203 -5.430 1.468 1.00 0.00 N ATOM 600 CA CYS A 40 -3.651 -5.760 1.651 1.00 0.00 C ATOM 601 C CYS A 40 -3.956 -6.281 3.059 1.00 0.00 C ATOM 602 O CYS A 40 -3.237 -7.085 3.617 1.00 0.00 O ATOM 603 CB CYS A 40 -4.032 -6.800 0.583 1.00 0.00 C ATOM 604 SG CYS A 40 -5.433 -7.899 0.876 1.00 0.00 S ATOM 0 H CYS A 40 -1.617 -6.201 1.148 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.245 -4.853 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.228 -6.260 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.157 -7.426 0.409 1.00 0.00 H new ATOM 610 N ASN A 41 -5.048 -5.778 3.580 1.00 0.00 N ATOM 611 CA ASN A 41 -5.560 -6.125 4.936 1.00 0.00 C ATOM 612 C ASN A 41 -6.529 -7.305 4.839 1.00 0.00 C ATOM 613 O ASN A 41 -7.096 -7.732 5.827 1.00 0.00 O ATOM 614 CB ASN A 41 -6.345 -4.974 5.484 1.00 0.00 C ATOM 615 CG ASN A 41 -5.629 -3.651 5.314 1.00 0.00 C ATOM 616 OD1 ASN A 41 -4.571 -3.425 5.865 1.00 0.00 O ATOM 617 ND2 ASN A 41 -6.202 -2.759 4.553 1.00 0.00 N ATOM 0 H ASN A 41 -5.634 -5.104 3.088 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.708 -6.366 5.571 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -7.312 -4.927 4.984 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -6.542 -5.144 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.761 -1.850 4.411 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.091 -2.971 4.100 1.00 0.00 H new ATOM 624 N GLU A 42 -6.680 -7.790 3.643 1.00 0.00 N ATOM 625 CA GLU A 42 -7.586 -8.918 3.375 1.00 0.00 C ATOM 626 C GLU A 42 -6.986 -10.305 3.475 1.00 0.00 C ATOM 627 O GLU A 42 -7.414 -11.098 4.294 1.00 0.00 O ATOM 628 CB GLU A 42 -8.174 -8.663 1.981 1.00 0.00 C ATOM 629 CG GLU A 42 -8.465 -7.137 1.784 1.00 0.00 C ATOM 630 CD GLU A 42 -9.311 -6.892 0.525 1.00 0.00 C ATOM 631 OE1 GLU A 42 -10.394 -7.454 0.485 1.00 0.00 O ATOM 632 OE2 GLU A 42 -8.827 -6.153 -0.320 1.00 0.00 O ATOM 0 H GLU A 42 -6.194 -7.435 2.819 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.337 -8.938 4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.478 -9.009 1.217 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.094 -9.234 1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.987 -6.748 2.658 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.525 -6.592 1.705 1.00 0.00 H new ATOM 639 N CYS A 43 -6.020 -10.562 2.646 1.00 0.00 N ATOM 640 CA CYS A 43 -5.354 -11.884 2.647 1.00 0.00 C ATOM 641 C CYS A 43 -3.869 -11.600 2.765 1.00 0.00 C ATOM 642 O CYS A 43 -3.089 -12.512 2.964 1.00 0.00 O ATOM 643 CB CYS A 43 -5.709 -12.604 1.342 1.00 0.00 C ATOM 644 SG CYS A 43 -5.327 -11.749 -0.206 1.00 0.00 S ATOM 0 H CYS A 43 -5.659 -9.901 1.958 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.669 -12.530 3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.192 -13.563 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -6.778 -12.818 1.355 1.00 0.00 H new ATOM 650 N GLY A 44 -3.514 -10.337 2.636 1.00 0.00 N ATOM 651 CA GLY A 44 -2.058 -10.016 2.752 1.00 0.00 C ATOM 652 C GLY A 44 -1.224 -10.105 1.466 1.00 0.00 C ATOM 653 O GLY A 44 -0.433 -11.013 1.296 1.00 0.00 O ATOM 0 H GLY A 44 -4.140 -9.551 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.964 -9.005 3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.619 -10.689 3.488 1.00 0.00 H new ATOM 657 N ASN A 45 -1.434 -9.154 0.605 1.00 0.00 N ATOM 658 CA ASN A 45 -0.730 -9.047 -0.700 1.00 0.00 C ATOM 659 C ASN A 45 0.098 -7.772 -0.538 1.00 0.00 C ATOM 660 O ASN A 45 -0.128 -7.012 0.379 1.00 0.00 O ATOM 661 CB ASN A 45 -1.784 -8.892 -1.788 1.00 0.00 C ATOM 662 CG ASN A 45 -1.270 -9.054 -3.197 1.00 0.00 C ATOM 663 OD1 ASN A 45 -0.100 -9.216 -3.485 1.00 0.00 O ATOM 664 ND2 ASN A 45 -2.204 -9.002 -4.097 1.00 0.00 N ATOM 0 H ASN A 45 -2.105 -8.403 0.765 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.111 -9.904 -0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.572 -9.626 -1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -2.240 -7.907 -1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.967 -9.098 -5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.175 -8.865 -3.817 1.00 0.00 H new ATOM 671 N ARG A 46 1.030 -7.559 -1.415 1.00 0.00 N ATOM 672 CA ARG A 46 1.876 -6.328 -1.314 1.00 0.00 C ATOM 673 C ARG A 46 2.329 -5.856 -2.707 1.00 0.00 C ATOM 674 O ARG A 46 2.815 -6.632 -3.508 1.00 0.00 O ATOM 675 CB ARG A 46 3.061 -6.675 -0.390 1.00 0.00 C ATOM 676 CG ARG A 46 3.906 -7.834 -0.972 1.00 0.00 C ATOM 677 CD ARG A 46 4.739 -8.505 0.138 1.00 0.00 C ATOM 678 NE ARG A 46 3.794 -9.114 1.123 1.00 0.00 N ATOM 679 CZ ARG A 46 3.949 -8.911 2.405 1.00 0.00 C ATOM 680 NH1 ARG A 46 3.513 -7.797 2.928 1.00 0.00 N ATOM 681 NH2 ARG A 46 4.532 -9.839 3.109 1.00 0.00 N ATOM 0 H ARG A 46 1.249 -8.176 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 46 1.315 -5.493 -0.893 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.690 -5.795 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.687 -6.953 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.252 -8.570 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.567 -7.454 -1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.392 -9.268 -0.285 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.380 -7.773 0.628 1.00 0.00 H new ATOM 0 HE ARG A 46 3.022 -9.693 0.792 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.059 -7.100 2.338 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.626 -7.624 3.927 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.853 -10.695 2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.667 -9.709 4.112 1.00 0.00 H new ATOM 695 N TRP A 47 2.143 -4.582 -2.939 1.00 0.00 N ATOM 696 CA TRP A 47 2.512 -3.938 -4.233 1.00 0.00 C ATOM 697 C TRP A 47 2.858 -2.455 -3.982 1.00 0.00 C ATOM 698 O TRP A 47 2.665 -1.960 -2.890 1.00 0.00 O ATOM 699 CB TRP A 47 1.300 -4.141 -5.160 1.00 0.00 C ATOM 700 CG TRP A 47 0.091 -3.397 -4.600 1.00 0.00 C ATOM 701 CD1 TRP A 47 -0.270 -2.181 -5.053 1.00 0.00 C ATOM 702 CD2 TRP A 47 -0.758 -3.799 -3.622 1.00 0.00 C ATOM 703 NE1 TRP A 47 -1.328 -1.899 -4.322 1.00 0.00 N ATOM 704 CE2 TRP A 47 -1.704 -2.811 -3.432 1.00 0.00 C ATOM 705 CE3 TRP A 47 -0.818 -4.944 -2.841 1.00 0.00 C ATOM 706 CZ2 TRP A 47 -2.684 -2.974 -2.471 1.00 0.00 C ATOM 707 CZ3 TRP A 47 -1.792 -5.098 -1.891 1.00 0.00 C ATOM 708 CH2 TRP A 47 -2.727 -4.119 -1.706 1.00 0.00 C ATOM 0 H TRP A 47 1.736 -3.940 -2.259 1.00 0.00 H new ATOM 0 HA TRP A 47 3.396 -4.372 -4.700 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.531 -3.777 -6.161 1.00 0.00 H new ATOM 0 HB3 TRP A 47 1.074 -5.203 -5.252 1.00 0.00 H new ATOM 0 HD1 TRP A 47 0.194 -1.585 -5.825 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.835 -1.021 -4.434 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.086 -5.725 -2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -3.421 -2.199 -2.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.821 -5.993 -1.288 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.499 -4.243 -0.961 1.00 0.00 H new ATOM 719 N LYS A 48 3.361 -1.789 -4.989 1.00 0.00 N ATOM 720 CA LYS A 48 3.734 -0.333 -4.859 1.00 0.00 C ATOM 721 C LYS A 48 3.014 0.496 -5.926 1.00 0.00 C ATOM 722 O LYS A 48 2.269 -0.030 -6.730 1.00 0.00 O ATOM 723 CB LYS A 48 5.257 -0.155 -5.024 1.00 0.00 C ATOM 724 CG LYS A 48 6.020 -1.136 -4.123 1.00 0.00 C ATOM 725 CD LYS A 48 7.060 -1.954 -4.915 1.00 0.00 C ATOM 726 CE LYS A 48 8.238 -1.081 -5.426 1.00 0.00 C ATOM 727 NZ LYS A 48 7.885 -0.343 -6.677 1.00 0.00 N ATOM 0 H LYS A 48 3.534 -2.190 -5.911 1.00 0.00 H new ATOM 0 HA LYS A 48 3.434 0.010 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.536 -0.318 -6.065 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.537 0.868 -4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.521 -0.584 -3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.313 -1.814 -3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.450 -2.750 -4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.571 -2.432 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.523 -0.368 -4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.105 -1.715 -5.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.731 -0.247 -7.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.153 -0.869 -7.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.525 0.602 -6.433 1.00 0.00 H new ATOM 741 N PHE A 49 3.281 1.778 -5.886 1.00 0.00 N ATOM 742 CA PHE A 49 2.663 2.747 -6.853 1.00 0.00 C ATOM 743 C PHE A 49 3.703 3.486 -7.716 1.00 0.00 C ATOM 744 O PHE A 49 3.427 3.783 -8.865 1.00 0.00 O ATOM 745 CB PHE A 49 1.807 3.741 -6.018 1.00 0.00 C ATOM 746 CG PHE A 49 1.160 4.855 -6.872 1.00 0.00 C ATOM 747 CD1 PHE A 49 0.560 4.579 -8.089 1.00 0.00 C ATOM 748 CD2 PHE A 49 1.161 6.164 -6.417 1.00 0.00 C ATOM 749 CE1 PHE A 49 -0.017 5.586 -8.830 1.00 0.00 C ATOM 750 CE2 PHE A 49 0.581 7.173 -7.159 1.00 0.00 C ATOM 751 CZ PHE A 49 -0.010 6.882 -8.369 1.00 0.00 C ATOM 0 H PHE A 49 3.914 2.205 -5.210 1.00 0.00 H new ATOM 0 HA PHE A 49 2.046 2.202 -7.567 1.00 0.00 H new ATOM 0 HB2 PHE A 49 1.023 3.189 -5.499 1.00 0.00 H new ATOM 0 HB3 PHE A 49 2.435 4.197 -5.253 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.544 3.565 -8.460 1.00 0.00 H new ATOM 0 HD2 PHE A 49 1.622 6.398 -5.469 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.478 5.357 -9.779 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.590 8.189 -6.792 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.466 7.668 -8.953 1.00 0.00 H new ATOM 761 N CYS A 50 4.851 3.762 -7.150 1.00 0.00 N ATOM 762 CA CYS A 50 5.937 4.480 -7.898 1.00 0.00 C ATOM 763 C CYS A 50 7.135 3.547 -8.127 1.00 0.00 C ATOM 764 O CYS A 50 7.457 3.163 -9.235 1.00 0.00 O ATOM 765 CB CYS A 50 6.385 5.702 -7.081 1.00 0.00 C ATOM 766 SG CYS A 50 7.789 6.670 -7.692 1.00 0.00 S ATOM 0 H CYS A 50 5.088 3.518 -6.188 1.00 0.00 H new ATOM 0 HA CYS A 50 5.554 4.800 -8.867 1.00 0.00 H new ATOM 0 HB2 CYS A 50 5.531 6.374 -6.991 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.629 5.359 -6.075 1.00 0.00 H new ATOM 0 HG CYS A 50 8.021 7.658 -6.880 1.00 0.00 H new TER 772 CYS A 50 HETATM 773 ZN ZN A 51 -6.184 -9.650 -0.787 1.00 0.00 ZN