USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 317 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -121:sc= 0.0487 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0839 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl -151:sc= 0 (180deg=-0.00477) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 176:sc= -2.66 (180deg=-2.77) USER MOD Single : A 15 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.0038) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 24 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.7!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -56:sc= 0.321 USER MOD Single : A 39 THR OG1 : rot 45:sc= 0.332 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0155 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.734 -0.609 -1.846 1.00 0.00 N ATOM 2 CA SER A 1 14.744 0.848 -1.812 1.00 0.00 C ATOM 3 C SER A 1 14.882 1.423 -3.218 1.00 0.00 C ATOM 4 O SER A 1 15.716 2.295 -3.467 1.00 0.00 O ATOM 5 CB SER A 1 15.888 1.351 -0.929 1.00 0.00 C ATOM 6 OG SER A 1 17.055 0.570 -1.112 1.00 0.00 O ATOM 0 H1 SER A 1 13.847 -0.960 -1.431 1.00 0.00 H new ATOM 0 H2 SER A 1 14.807 -0.934 -2.831 1.00 0.00 H new ATOM 0 H3 SER A 1 15.540 -0.975 -1.300 1.00 0.00 H new ATOM 0 HA SER A 1 13.796 1.183 -1.392 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.103 2.393 -1.166 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.585 1.318 0.118 1.00 0.00 H new ATOM 0 HG SER A 1 17.771 0.913 -0.538 1.00 0.00 H new ATOM 12 N HIS A 2 14.057 0.928 -4.136 1.00 0.00 N ATOM 13 CA HIS A 2 14.085 1.392 -5.519 1.00 0.00 C ATOM 14 C HIS A 2 13.206 2.627 -5.695 1.00 0.00 C ATOM 15 O HIS A 2 12.549 3.072 -4.756 1.00 0.00 O ATOM 16 CB HIS A 2 13.621 0.282 -6.461 1.00 0.00 C ATOM 17 CG HIS A 2 14.430 -0.973 -6.352 1.00 0.00 C ATOM 18 ND1 HIS A 2 15.680 -1.115 -6.917 1.00 0.00 N ATOM 19 CD2 HIS A 2 14.162 -2.150 -5.737 1.00 0.00 C ATOM 20 CE1 HIS A 2 16.145 -2.323 -6.656 1.00 0.00 C ATOM 21 NE2 HIS A 2 15.243 -2.972 -5.941 1.00 0.00 N ATOM 0 H HIS A 2 13.361 0.206 -3.947 1.00 0.00 H new ATOM 0 HA HIS A 2 15.112 1.661 -5.766 1.00 0.00 H new ATOM 0 HB2 HIS A 2 12.577 0.051 -6.250 1.00 0.00 H new ATOM 0 HB3 HIS A 2 13.666 0.646 -7.488 1.00 0.00 H new ATOM 0 HD2 HIS A 2 13.265 -2.396 -5.188 1.00 0.00 H new ATOM 0 HE1 HIS A 2 17.100 -2.714 -6.973 1.00 0.00 H new ATOM 0 HE2 HIS A 2 15.335 -3.928 -5.597 1.00 0.00 H new ATOM 29 N MET A 3 13.200 3.174 -6.906 1.00 0.00 N ATOM 30 CA MET A 3 12.401 4.357 -7.206 1.00 0.00 C ATOM 31 C MET A 3 12.233 4.532 -8.712 1.00 0.00 C ATOM 32 O MET A 3 12.901 3.868 -9.502 1.00 0.00 O ATOM 33 CB MET A 3 13.053 5.605 -6.606 1.00 0.00 C ATOM 34 CG MET A 3 14.481 5.831 -7.076 1.00 0.00 C ATOM 35 SD MET A 3 14.569 6.858 -8.556 1.00 0.00 S ATOM 36 CE MET A 3 14.364 8.489 -7.848 1.00 0.00 C ATOM 0 H MET A 3 13.739 2.818 -7.695 1.00 0.00 H new ATOM 0 HA MET A 3 11.415 4.221 -6.761 1.00 0.00 H new ATOM 0 HB2 MET A 3 12.452 6.478 -6.863 1.00 0.00 H new ATOM 0 HB3 MET A 3 13.046 5.522 -5.519 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.053 6.302 -6.276 1.00 0.00 H new ATOM 0 HG3 MET A 3 14.950 4.868 -7.278 1.00 0.00 H new ATOM 0 HE1 MET A 3 13.893 9.146 -8.579 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.735 8.424 -6.960 1.00 0.00 H new ATOM 0 HE3 MET A 3 15.339 8.891 -7.573 1.00 0.00 H new ATOM 46 N GLY A 4 11.333 5.431 -9.102 1.00 0.00 N ATOM 47 CA GLY A 4 11.093 5.676 -10.512 1.00 0.00 C ATOM 48 C GLY A 4 9.724 5.204 -10.957 1.00 0.00 C ATOM 49 O GLY A 4 9.095 5.822 -11.816 1.00 0.00 O ATOM 0 H GLY A 4 10.767 5.993 -8.467 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.190 6.743 -10.714 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.858 5.170 -11.101 1.00 0.00 H new ATOM 53 N ALA A 5 9.261 4.102 -10.375 1.00 0.00 N ATOM 54 CA ALA A 5 7.957 3.547 -10.717 1.00 0.00 C ATOM 55 C ALA A 5 6.875 4.068 -9.777 1.00 0.00 C ATOM 56 O ALA A 5 7.106 4.230 -8.579 1.00 0.00 O ATOM 57 CB ALA A 5 8.005 2.027 -10.679 1.00 0.00 C ATOM 0 H ALA A 5 9.770 3.576 -9.664 1.00 0.00 H new ATOM 0 HA ALA A 5 7.707 3.867 -11.729 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.025 1.625 -10.936 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.744 1.668 -11.396 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.281 1.697 -9.678 1.00 0.00 H new ATOM 63 N ALA A 6 5.695 4.328 -10.328 1.00 0.00 N ATOM 64 CA ALA A 6 4.576 4.830 -9.539 1.00 0.00 C ATOM 65 C ALA A 6 4.051 3.757 -8.589 1.00 0.00 C ATOM 66 O ALA A 6 4.032 2.574 -8.925 1.00 0.00 O ATOM 67 CB ALA A 6 3.463 5.320 -10.452 1.00 0.00 C ATOM 0 H ALA A 6 5.488 4.199 -11.319 1.00 0.00 H new ATOM 0 HA ALA A 6 4.932 5.668 -8.939 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.635 5.692 -9.849 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.839 6.123 -11.086 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.116 4.497 -11.077 1.00 0.00 H new ATOM 73 N ALA A 7 3.625 4.181 -7.403 1.00 0.00 N ATOM 74 CA ALA A 7 3.098 3.257 -6.407 1.00 0.00 C ATOM 75 C ALA A 7 1.575 3.311 -6.361 1.00 0.00 C ATOM 76 O ALA A 7 0.958 4.217 -6.922 1.00 0.00 O ATOM 77 CB ALA A 7 3.682 3.569 -5.037 1.00 0.00 C ATOM 0 H ALA A 7 3.635 5.158 -7.109 1.00 0.00 H new ATOM 0 HA ALA A 7 3.391 2.247 -6.692 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.280 2.871 -4.303 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.767 3.472 -5.073 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.418 4.588 -4.752 1.00 0.00 H new ATOM 83 N LEU A 8 0.973 2.336 -5.686 1.00 0.00 N ATOM 84 CA LEU A 8 -0.478 2.273 -5.567 1.00 0.00 C ATOM 85 C LEU A 8 -0.948 2.937 -4.276 1.00 0.00 C ATOM 86 O LEU A 8 -0.317 2.796 -3.229 1.00 0.00 O ATOM 87 CB LEU A 8 -0.950 0.818 -5.605 1.00 0.00 C ATOM 88 CG LEU A 8 -0.197 -0.106 -6.563 1.00 0.00 C ATOM 89 CD1 LEU A 8 -0.611 -1.554 -6.345 1.00 0.00 C ATOM 90 CD2 LEU A 8 -0.440 0.309 -8.007 1.00 0.00 C ATOM 0 H LEU A 8 1.468 1.580 -5.214 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.910 2.812 -6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.874 0.406 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.006 0.806 -5.875 1.00 0.00 H new ATOM 0 HG LEU A 8 0.870 -0.020 -6.356 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.065 -2.197 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.384 -1.847 -5.320 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.681 -1.657 -6.523 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.104 -0.360 -8.674 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.506 0.253 -8.227 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.092 1.331 -8.155 1.00 0.00 H new ATOM 102 N ARG A 9 -2.060 3.660 -4.359 1.00 0.00 N ATOM 103 CA ARG A 9 -2.616 4.345 -3.198 1.00 0.00 C ATOM 104 C ARG A 9 -3.678 3.487 -2.517 1.00 0.00 C ATOM 105 O ARG A 9 -4.356 3.938 -1.595 1.00 0.00 O ATOM 106 CB ARG A 9 -3.218 5.688 -3.612 1.00 0.00 C ATOM 107 CG ARG A 9 -2.287 6.869 -3.385 1.00 0.00 C ATOM 108 CD ARG A 9 -1.052 6.783 -4.270 1.00 0.00 C ATOM 109 NE ARG A 9 -0.428 8.088 -4.467 1.00 0.00 N ATOM 110 CZ ARG A 9 0.385 8.655 -3.584 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.672 8.034 -2.448 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.914 9.846 -3.836 1.00 0.00 N ATOM 0 H ARG A 9 -2.594 3.787 -5.219 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.807 4.521 -2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.487 5.646 -4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.140 5.851 -3.054 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.819 7.798 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.985 6.899 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.331 6.101 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.328 6.363 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.628 8.592 -5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.268 7.118 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.297 8.472 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.696 10.327 -4.709 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.539 10.281 -3.157 1.00 0.00 H new ATOM 126 N SER A 10 -3.817 2.249 -2.979 1.00 0.00 N ATOM 127 CA SER A 10 -4.800 1.329 -2.419 1.00 0.00 C ATOM 128 C SER A 10 -4.347 -0.119 -2.587 1.00 0.00 C ATOM 129 O SER A 10 -3.356 -0.397 -3.262 1.00 0.00 O ATOM 130 CB SER A 10 -6.160 1.532 -3.088 1.00 0.00 C ATOM 131 OG SER A 10 -6.009 1.937 -4.437 1.00 0.00 O ATOM 0 H SER A 10 -3.261 1.859 -3.740 1.00 0.00 H new ATOM 0 HA SER A 10 -4.893 1.540 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.732 0.605 -3.045 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.729 2.283 -2.541 1.00 0.00 H new ATOM 0 HG SER A 10 -6.893 2.058 -4.843 1.00 0.00 H new ATOM 137 N CYS A 11 -5.084 -1.037 -1.969 1.00 0.00 N ATOM 138 CA CYS A 11 -4.760 -2.457 -2.049 1.00 0.00 C ATOM 139 C CYS A 11 -5.760 -3.193 -2.935 1.00 0.00 C ATOM 140 O CYS A 11 -6.813 -3.646 -2.483 1.00 0.00 O ATOM 141 CB CYS A 11 -4.747 -3.077 -0.650 1.00 0.00 C ATOM 142 SG CYS A 11 -3.764 -4.606 -0.525 1.00 0.00 S ATOM 0 H CYS A 11 -5.909 -0.823 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.769 -2.555 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.354 -2.346 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.773 -3.291 -0.349 1.00 0.00 H new ATOM 147 N PRO A 12 -5.427 -3.316 -4.228 1.00 0.00 N ATOM 148 CA PRO A 12 -6.281 -3.998 -5.205 1.00 0.00 C ATOM 149 C PRO A 12 -6.338 -5.504 -4.975 1.00 0.00 C ATOM 150 O PRO A 12 -7.120 -6.209 -5.611 1.00 0.00 O ATOM 151 CB PRO A 12 -5.607 -3.686 -6.544 1.00 0.00 C ATOM 152 CG PRO A 12 -4.180 -3.434 -6.200 1.00 0.00 C ATOM 153 CD PRO A 12 -4.188 -2.800 -4.836 1.00 0.00 C ATOM 0 HA PRO A 12 -7.316 -3.663 -5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.705 -4.519 -7.240 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.059 -2.816 -7.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.610 -4.363 -6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.712 -2.777 -6.933 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.309 -3.081 -4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.194 -1.712 -4.899 1.00 0.00 H new ATOM 161 N MET A 13 -5.503 -5.990 -4.062 1.00 0.00 N ATOM 162 CA MET A 13 -5.461 -7.414 -3.747 1.00 0.00 C ATOM 163 C MET A 13 -6.654 -7.816 -2.887 1.00 0.00 C ATOM 164 O MET A 13 -7.229 -8.889 -3.068 1.00 0.00 O ATOM 165 CB MET A 13 -4.157 -7.759 -3.025 1.00 0.00 C ATOM 166 CG MET A 13 -3.588 -9.114 -3.412 1.00 0.00 C ATOM 167 SD MET A 13 -2.193 -9.602 -2.380 1.00 0.00 S ATOM 168 CE MET A 13 -1.234 -8.090 -2.368 1.00 0.00 C ATOM 0 H MET A 13 -4.847 -5.420 -3.528 1.00 0.00 H new ATOM 0 HA MET A 13 -5.508 -7.970 -4.683 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.417 -6.988 -3.241 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.331 -7.741 -1.949 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.372 -9.868 -3.337 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.271 -9.086 -4.455 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.373 -8.211 -1.711 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.891 -7.869 -3.379 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.854 -7.269 -2.007 1.00 0.00 H new ATOM 178 N CYS A 14 -7.021 -6.949 -1.949 1.00 0.00 N ATOM 179 CA CYS A 14 -8.146 -7.213 -1.060 1.00 0.00 C ATOM 180 C CYS A 14 -9.193 -6.107 -1.162 1.00 0.00 C ATOM 181 O CYS A 14 -10.132 -6.054 -0.369 1.00 0.00 O ATOM 182 CB CYS A 14 -7.662 -7.340 0.386 1.00 0.00 C ATOM 183 SG CYS A 14 -7.000 -5.793 1.087 1.00 0.00 S ATOM 0 H CYS A 14 -6.555 -6.057 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.605 -8.153 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.490 -7.682 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.890 -8.108 0.433 1.00 0.00 H new ATOM 188 N GLN A 15 -9.023 -5.228 -2.144 1.00 0.00 N ATOM 189 CA GLN A 15 -9.952 -4.124 -2.350 1.00 0.00 C ATOM 190 C GLN A 15 -10.028 -3.239 -1.110 1.00 0.00 C ATOM 191 O GLN A 15 -11.113 -2.956 -0.601 1.00 0.00 O ATOM 192 CB GLN A 15 -11.343 -4.658 -2.696 1.00 0.00 C ATOM 193 CG GLN A 15 -11.503 -5.037 -4.160 1.00 0.00 C ATOM 194 CD GLN A 15 -12.743 -5.870 -4.415 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.573 -5.526 -5.256 1.00 0.00 O ATOM 196 NE2 GLN A 15 -12.874 -6.974 -3.689 1.00 0.00 N ATOM 0 H GLN A 15 -8.251 -5.259 -2.809 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.584 -3.523 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.552 -5.532 -2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.087 -3.903 -2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.549 -4.130 -4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.624 -5.592 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.161 -7.221 -3.003 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.688 -7.575 -3.818 1.00 0.00 H new ATOM 205 N LYS A 16 -8.869 -2.804 -0.628 1.00 0.00 N ATOM 206 CA LYS A 16 -8.803 -1.950 0.552 1.00 0.00 C ATOM 207 C LYS A 16 -8.284 -0.562 0.190 1.00 0.00 C ATOM 208 O LYS A 16 -7.491 -0.409 -0.738 1.00 0.00 O ATOM 209 CB LYS A 16 -7.901 -2.582 1.614 1.00 0.00 C ATOM 210 CG LYS A 16 -7.673 -1.693 2.824 1.00 0.00 C ATOM 211 CD LYS A 16 -6.717 -2.335 3.816 1.00 0.00 C ATOM 212 CE LYS A 16 -6.662 -1.557 5.122 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.623 -0.490 5.087 1.00 0.00 N ATOM 0 H LYS A 16 -7.962 -3.029 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.811 -1.849 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.344 -3.522 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.938 -2.823 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.272 -0.732 2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.626 -1.492 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.031 -3.360 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.719 -2.387 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.636 -1.110 5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.453 -2.241 5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.616 0.018 5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.690 -0.919 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.837 0.177 4.319 1.00 0.00 H new ATOM 227 N GLU A 17 -8.739 0.446 0.929 1.00 0.00 N ATOM 228 CA GLU A 17 -8.319 1.821 0.684 1.00 0.00 C ATOM 229 C GLU A 17 -7.392 2.312 1.794 1.00 0.00 C ATOM 230 O GLU A 17 -7.722 2.229 2.976 1.00 0.00 O ATOM 231 CB GLU A 17 -9.539 2.739 0.581 1.00 0.00 C ATOM 232 CG GLU A 17 -10.198 2.724 -0.786 1.00 0.00 C ATOM 233 CD GLU A 17 -11.276 3.781 -0.927 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.078 3.938 0.018 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.319 4.450 -1.981 1.00 0.00 O ATOM 0 H GLU A 17 -9.397 0.336 1.701 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.774 1.845 -0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.271 2.441 1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.237 3.759 0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.439 2.880 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.633 1.741 -0.964 1.00 0.00 H new ATOM 242 N PHE A 18 -6.229 2.822 1.401 1.00 0.00 N ATOM 243 CA PHE A 18 -5.252 3.325 2.360 1.00 0.00 C ATOM 244 C PHE A 18 -5.601 4.745 2.797 1.00 0.00 C ATOM 245 O PHE A 18 -5.991 5.579 1.981 1.00 0.00 O ATOM 246 CB PHE A 18 -3.848 3.296 1.752 1.00 0.00 C ATOM 247 CG PHE A 18 -3.378 1.915 1.394 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.571 0.855 2.267 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.745 1.676 0.186 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.138 -0.416 1.940 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.310 0.406 -0.147 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.509 -0.641 0.731 1.00 0.00 C ATOM 0 H PHE A 18 -5.940 2.898 0.426 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.274 2.678 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.835 3.919 0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.146 3.738 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.065 1.025 3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.589 2.491 -0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.291 -1.233 2.629 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.816 0.234 -1.092 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.173 -1.634 0.473 1.00 0.00 H new ATOM 262 N ALA A 19 -5.456 5.011 4.091 1.00 0.00 N ATOM 263 CA ALA A 19 -5.753 6.329 4.637 1.00 0.00 C ATOM 264 C ALA A 19 -4.739 7.363 4.159 1.00 0.00 C ATOM 265 O ALA A 19 -3.640 7.031 3.716 1.00 0.00 O ATOM 266 CB ALA A 19 -5.779 6.277 6.158 1.00 0.00 C ATOM 0 H ALA A 19 -5.135 4.331 4.780 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.737 6.630 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.002 7.268 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.546 5.575 6.485 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.807 5.950 6.528 1.00 0.00 H new ATOM 272 N PRO A 20 -5.117 8.648 4.247 1.00 0.00 N ATOM 273 CA PRO A 20 -4.254 9.757 3.828 1.00 0.00 C ATOM 274 C PRO A 20 -3.056 9.942 4.754 1.00 0.00 C ATOM 275 O PRO A 20 -2.111 10.658 4.425 1.00 0.00 O ATOM 276 CB PRO A 20 -5.180 10.973 3.902 1.00 0.00 C ATOM 277 CG PRO A 20 -6.217 10.600 4.905 1.00 0.00 C ATOM 278 CD PRO A 20 -6.413 9.116 4.765 1.00 0.00 C ATOM 0 HA PRO A 20 -3.825 9.589 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.636 11.866 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.627 11.189 2.932 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.895 10.858 5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.148 11.136 4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.655 8.651 5.720 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.228 8.881 4.080 1.00 0.00 H new ATOM 286 N ARG A 21 -3.103 9.292 5.912 1.00 0.00 N ATOM 287 CA ARG A 21 -2.022 9.386 6.885 1.00 0.00 C ATOM 288 C ARG A 21 -0.912 8.391 6.561 1.00 0.00 C ATOM 289 O ARG A 21 0.250 8.603 6.915 1.00 0.00 O ATOM 290 CB ARG A 21 -2.555 9.131 8.297 1.00 0.00 C ATOM 291 CG ARG A 21 -2.948 7.685 8.547 1.00 0.00 C ATOM 292 CD ARG A 21 -3.636 7.519 9.894 1.00 0.00 C ATOM 293 NE ARG A 21 -4.250 6.203 10.037 1.00 0.00 N ATOM 294 CZ ARG A 21 -4.755 5.747 11.178 1.00 0.00 C ATOM 295 NH1 ARG A 21 -4.722 6.500 12.268 1.00 0.00 N ATOM 296 NH2 ARG A 21 -5.298 4.538 11.228 1.00 0.00 N ATOM 0 H ARG A 21 -3.878 8.695 6.199 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.609 10.393 6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.795 9.422 9.021 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.421 9.769 8.470 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.613 7.345 7.753 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.060 7.054 8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.910 7.669 10.693 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.399 8.289 10.009 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.294 5.600 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.308 7.432 12.232 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.110 6.148 13.143 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.328 3.957 10.390 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.685 4.189 12.105 1.00 0.00 H new ATOM 310 N LEU A 22 -1.274 7.305 5.888 1.00 0.00 N ATOM 311 CA LEU A 22 -0.309 6.276 5.517 1.00 0.00 C ATOM 312 C LEU A 22 0.724 6.827 4.539 1.00 0.00 C ATOM 313 O LEU A 22 0.440 7.745 3.770 1.00 0.00 O ATOM 314 CB LEU A 22 -1.025 5.076 4.897 1.00 0.00 C ATOM 315 CG LEU A 22 -1.822 4.196 5.863 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.613 3.146 5.099 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.892 3.538 6.872 1.00 0.00 C ATOM 0 H LEU A 22 -2.230 7.114 5.588 1.00 0.00 H new ATOM 0 HA LEU A 22 0.208 5.955 6.421 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.704 5.442 4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.282 4.453 4.398 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.526 4.827 6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.173 2.530 5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.305 3.638 4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.928 2.517 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.474 2.916 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.164 2.919 6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.370 4.307 7.441 1.00 0.00 H new ATOM 329 N THR A 23 1.925 6.258 4.573 1.00 0.00 N ATOM 330 CA THR A 23 3.000 6.690 3.690 1.00 0.00 C ATOM 331 C THR A 23 3.344 5.609 2.670 1.00 0.00 C ATOM 332 O THR A 23 2.787 4.512 2.706 1.00 0.00 O ATOM 333 CB THR A 23 4.270 7.051 4.484 1.00 0.00 C ATOM 334 OG1 THR A 23 4.367 6.228 5.652 1.00 0.00 O ATOM 335 CG2 THR A 23 4.255 8.517 4.890 1.00 0.00 C ATOM 0 H THR A 23 2.177 5.497 5.203 1.00 0.00 H new ATOM 0 HA THR A 23 2.641 7.577 3.169 1.00 0.00 H new ATOM 0 HB THR A 23 5.135 6.876 3.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.177 6.462 6.151 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.161 8.749 5.449 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.210 9.141 3.998 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.383 8.713 5.514 1.00 0.00 H new ATOM 343 N GLN A 24 4.262 5.927 1.764 1.00 0.00 N ATOM 344 CA GLN A 24 4.678 4.981 0.735 1.00 0.00 C ATOM 345 C GLN A 24 5.135 3.666 1.357 1.00 0.00 C ATOM 346 O GLN A 24 4.857 2.588 0.830 1.00 0.00 O ATOM 347 CB GLN A 24 5.805 5.578 -0.111 1.00 0.00 C ATOM 348 CG GLN A 24 7.022 5.990 0.702 1.00 0.00 C ATOM 349 CD GLN A 24 7.770 7.155 0.085 1.00 0.00 C ATOM 350 OE1 GLN A 24 7.177 8.003 -0.583 1.00 0.00 O ATOM 351 NE2 GLN A 24 9.078 7.204 0.306 1.00 0.00 N ATOM 0 H GLN A 24 4.732 6.831 1.721 1.00 0.00 H new ATOM 0 HA GLN A 24 3.820 4.779 0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.110 4.849 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.425 6.448 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.706 6.259 1.710 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.697 5.139 0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.528 6.480 0.866 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.633 7.966 -0.084 1.00 0.00 H new ATOM 360 N LEU A 25 5.839 3.761 2.480 1.00 0.00 N ATOM 361 CA LEU A 25 6.334 2.578 3.174 1.00 0.00 C ATOM 362 C LEU A 25 5.183 1.771 3.767 1.00 0.00 C ATOM 363 O LEU A 25 5.230 0.541 3.807 1.00 0.00 O ATOM 364 CB LEU A 25 7.309 2.983 4.281 1.00 0.00 C ATOM 365 CG LEU A 25 6.699 3.705 5.483 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.254 2.703 6.538 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.693 4.696 6.071 1.00 0.00 C ATOM 0 H LEU A 25 6.080 4.645 2.929 1.00 0.00 H new ATOM 0 HA LEU A 25 6.855 1.954 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.813 2.086 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.074 3.626 3.846 1.00 0.00 H new ATOM 0 HG LEU A 25 5.823 4.258 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.822 3.235 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.507 2.033 6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.113 2.122 6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.242 5.200 6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.588 4.165 6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.962 5.433 5.315 1.00 0.00 H new ATOM 379 N ASP A 26 4.150 2.471 4.221 1.00 0.00 N ATOM 380 CA ASP A 26 2.984 1.819 4.808 1.00 0.00 C ATOM 381 C ASP A 26 2.267 0.957 3.775 1.00 0.00 C ATOM 382 O ASP A 26 1.871 -0.174 4.061 1.00 0.00 O ATOM 383 CB ASP A 26 2.022 2.864 5.376 1.00 0.00 C ATOM 384 CG ASP A 26 2.519 3.462 6.678 1.00 0.00 C ATOM 385 OD1 ASP A 26 2.953 2.690 7.558 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.476 4.702 6.815 1.00 0.00 O ATOM 0 H ASP A 26 4.095 3.489 4.194 1.00 0.00 H new ATOM 0 HA ASP A 26 3.327 1.174 5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.881 3.660 4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.047 2.405 5.539 1.00 0.00 H new ATOM 391 N VAL A 27 2.100 1.498 2.572 1.00 0.00 N ATOM 392 CA VAL A 27 1.430 0.779 1.496 1.00 0.00 C ATOM 393 C VAL A 27 2.104 -0.561 1.227 1.00 0.00 C ATOM 394 O VAL A 27 1.454 -1.607 1.230 1.00 0.00 O ATOM 395 CB VAL A 27 1.413 1.603 0.195 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.761 0.813 -0.930 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.696 2.927 0.412 1.00 0.00 C ATOM 0 H VAL A 27 2.420 2.433 2.319 1.00 0.00 H new ATOM 0 HA VAL A 27 0.404 0.607 1.822 1.00 0.00 H new ATOM 0 HB VAL A 27 2.443 1.816 -0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.758 1.412 -1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.321 -0.106 -1.101 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.264 0.567 -0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.694 3.496 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.331 2.738 0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.211 3.497 1.185 1.00 0.00 H new ATOM 407 N ASP A 28 3.411 -0.524 0.996 1.00 0.00 N ATOM 408 CA ASP A 28 4.176 -1.736 0.727 1.00 0.00 C ATOM 409 C ASP A 28 4.081 -2.709 1.897 1.00 0.00 C ATOM 410 O ASP A 28 4.065 -3.925 1.707 1.00 0.00 O ATOM 411 CB ASP A 28 5.641 -1.390 0.453 1.00 0.00 C ATOM 412 CG ASP A 28 5.932 -1.234 -1.026 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.227 -0.444 -1.690 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.865 -1.900 -1.521 1.00 0.00 O ATOM 0 H ASP A 28 3.964 0.333 0.990 1.00 0.00 H new ATOM 0 HA ASP A 28 3.753 -2.215 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.896 -0.465 0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.279 -2.172 0.865 1.00 0.00 H new ATOM 419 N SER A 29 4.018 -2.166 3.109 1.00 0.00 N ATOM 420 CA SER A 29 3.929 -2.986 4.311 1.00 0.00 C ATOM 421 C SER A 29 2.736 -3.935 4.234 1.00 0.00 C ATOM 422 O SER A 29 2.877 -5.144 4.424 1.00 0.00 O ATOM 423 CB SER A 29 3.811 -2.099 5.553 1.00 0.00 C ATOM 424 OG SER A 29 4.386 -2.728 6.685 1.00 0.00 O ATOM 0 H SER A 29 4.027 -1.161 3.284 1.00 0.00 H new ATOM 0 HA SER A 29 4.840 -3.580 4.384 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.307 -1.146 5.371 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.761 -1.880 5.749 1.00 0.00 H new ATOM 0 HG SER A 29 4.299 -2.141 7.465 1.00 0.00 H new ATOM 430 N HIS A 30 1.563 -3.378 3.956 1.00 0.00 N ATOM 431 CA HIS A 30 0.344 -4.173 3.854 1.00 0.00 C ATOM 432 C HIS A 30 0.368 -5.046 2.602 1.00 0.00 C ATOM 433 O HIS A 30 -0.140 -6.167 2.605 1.00 0.00 O ATOM 434 CB HIS A 30 -0.885 -3.263 3.830 1.00 0.00 C ATOM 435 CG HIS A 30 -2.181 -4.009 3.749 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.123 -3.992 4.755 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.691 -4.795 2.772 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.155 -4.736 4.402 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.918 -5.235 3.202 1.00 0.00 N ATOM 0 H HIS A 30 1.430 -2.379 3.797 1.00 0.00 H new ATOM 0 HA HIS A 30 0.290 -4.821 4.728 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.887 -2.645 4.728 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.810 -2.588 2.978 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.036 -3.484 5.635 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.220 -5.032 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.042 -4.907 4.994 1.00 0.00 H new ATOM 447 N LEU A 31 0.963 -4.525 1.535 1.00 0.00 N ATOM 448 CA LEU A 31 1.053 -5.256 0.276 1.00 0.00 C ATOM 449 C LEU A 31 1.832 -6.554 0.455 1.00 0.00 C ATOM 450 O LEU A 31 1.663 -7.504 -0.310 1.00 0.00 O ATOM 451 CB LEU A 31 1.722 -4.390 -0.793 1.00 0.00 C ATOM 452 CG LEU A 31 0.854 -3.292 -1.408 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.644 -2.498 -2.435 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.395 -3.890 -2.040 1.00 0.00 C ATOM 0 H LEU A 31 1.390 -3.599 1.516 1.00 0.00 H new ATOM 0 HA LEU A 31 0.041 -5.502 -0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.605 -3.925 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.070 -5.042 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 31 0.546 -2.613 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.009 -1.721 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.507 -2.038 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.984 -3.165 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.001 -3.094 -2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.106 -4.592 -2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.973 -4.413 -1.278 1.00 0.00 H new ATOM 466 N ALA A 32 2.687 -6.590 1.473 1.00 0.00 N ATOM 467 CA ALA A 32 3.489 -7.773 1.756 1.00 0.00 C ATOM 468 C ALA A 32 2.686 -8.807 2.540 1.00 0.00 C ATOM 469 O ALA A 32 2.726 -9.998 2.235 1.00 0.00 O ATOM 470 CB ALA A 32 4.747 -7.388 2.520 1.00 0.00 C ATOM 0 H ALA A 32 2.841 -5.813 2.115 1.00 0.00 H new ATOM 0 HA ALA A 32 3.778 -8.221 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.336 -8.282 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.337 -6.693 1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.470 -6.913 3.461 1.00 0.00 H new ATOM 476 N GLN A 33 1.960 -8.341 3.551 1.00 0.00 N ATOM 477 CA GLN A 33 1.150 -9.226 4.379 1.00 0.00 C ATOM 478 C GLN A 33 -0.095 -9.686 3.628 1.00 0.00 C ATOM 479 O GLN A 33 -0.591 -10.779 3.896 1.00 0.00 O ATOM 480 CB GLN A 33 0.747 -8.519 5.675 1.00 0.00 C ATOM 481 CG GLN A 33 1.926 -8.171 6.570 1.00 0.00 C ATOM 482 CD GLN A 33 1.534 -8.052 8.029 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.645 -7.278 8.385 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.198 -8.820 8.885 1.00 0.00 N ATOM 0 H GLN A 33 1.916 -7.357 3.816 1.00 0.00 H new ATOM 0 HA GLN A 33 1.749 -10.103 4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.207 -7.605 5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.058 -9.157 6.228 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.695 -8.936 6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.365 -7.230 6.237 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.928 -9.448 8.547 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.978 -8.782 9.880 1.00 0.00 H new ATOM 493 N CYS A 34 -0.570 -8.850 2.715 1.00 0.00 N ATOM 494 CA CYS A 34 -1.752 -9.183 1.940 1.00 0.00 C ATOM 495 C CYS A 34 -1.420 -10.381 1.049 1.00 0.00 C ATOM 496 O CYS A 34 -2.130 -11.388 1.015 1.00 0.00 O ATOM 497 CB CYS A 34 -2.250 -7.986 1.125 1.00 0.00 C ATOM 498 SG CYS A 34 -4.044 -8.149 0.807 1.00 0.00 S ATOM 0 H CYS A 34 -0.157 -7.943 2.496 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.569 -9.446 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.051 -7.060 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.709 -7.928 0.181 1.00 0.00 H new ATOM 503 N LEU A 35 -0.317 -10.251 0.321 1.00 0.00 N ATOM 504 CA LEU A 35 0.136 -11.306 -0.580 1.00 0.00 C ATOM 505 C LEU A 35 0.694 -12.489 0.205 1.00 0.00 C ATOM 506 O LEU A 35 0.652 -13.628 -0.256 1.00 0.00 O ATOM 507 CB LEU A 35 1.199 -10.766 -1.537 1.00 0.00 C ATOM 508 CG LEU A 35 2.639 -10.792 -1.024 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.311 -12.108 -1.383 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.427 -9.618 -1.587 1.00 0.00 C ATOM 0 H LEU A 35 0.281 -9.425 0.337 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.722 -11.649 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.153 -11.342 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.943 -9.737 -1.790 1.00 0.00 H new ATOM 0 HG LEU A 35 2.618 -10.703 0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.335 -12.107 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.760 -12.933 -0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.320 -12.228 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.450 -9.653 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.438 -9.676 -2.675 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.958 -8.684 -1.278 1.00 0.00 H new ATOM 522 N ALA A 36 1.218 -12.209 1.395 1.00 0.00 N ATOM 523 CA ALA A 36 1.781 -13.250 2.246 1.00 0.00 C ATOM 524 C ALA A 36 0.700 -14.209 2.728 1.00 0.00 C ATOM 525 O ALA A 36 0.941 -15.407 2.875 1.00 0.00 O ATOM 526 CB ALA A 36 2.505 -12.628 3.431 1.00 0.00 C ATOM 0 H ALA A 36 1.264 -11.270 1.791 1.00 0.00 H new ATOM 0 HA ALA A 36 2.498 -13.820 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.921 -13.417 4.058 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.311 -11.989 3.070 1.00 0.00 H new ATOM 0 HB3 ALA A 36 1.803 -12.032 4.015 1.00 0.00 H new ATOM 532 N GLU A 37 -0.493 -13.677 2.972 1.00 0.00 N ATOM 533 CA GLU A 37 -1.610 -14.488 3.440 1.00 0.00 C ATOM 534 C GLU A 37 -2.354 -15.118 2.265 1.00 0.00 C ATOM 535 O GLU A 37 -2.971 -16.174 2.402 1.00 0.00 O ATOM 536 CB GLU A 37 -2.575 -13.637 4.270 1.00 0.00 C ATOM 537 CG GLU A 37 -3.282 -12.559 3.468 1.00 0.00 C ATOM 538 CD GLU A 37 -4.452 -11.948 4.215 1.00 0.00 C ATOM 539 OE1 GLU A 37 -4.219 -11.307 5.260 1.00 0.00 O ATOM 540 OE2 GLU A 37 -5.601 -12.113 3.754 1.00 0.00 O ATOM 0 H GLU A 37 -0.711 -12.688 2.853 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.210 -15.286 4.066 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.322 -14.289 4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.023 -13.168 5.085 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.569 -11.775 3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.637 -12.984 2.529 1.00 0.00 H new ATOM 547 N SER A 38 -2.292 -14.461 1.112 1.00 0.00 N ATOM 548 CA SER A 38 -2.963 -14.953 -0.086 1.00 0.00 C ATOM 549 C SER A 38 -1.949 -15.296 -1.174 1.00 0.00 C ATOM 550 O SER A 38 -1.977 -14.730 -2.267 1.00 0.00 O ATOM 551 CB SER A 38 -3.952 -13.910 -0.606 1.00 0.00 C ATOM 552 OG SER A 38 -4.641 -14.386 -1.750 1.00 0.00 O ATOM 0 H SER A 38 -1.784 -13.586 0.981 1.00 0.00 H new ATOM 0 HA SER A 38 -3.507 -15.860 0.178 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.669 -13.662 0.177 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.420 -12.992 -0.854 1.00 0.00 H new ATOM 0 HG SER A 38 -3.993 -14.646 -2.438 1.00 0.00 H new ATOM 558 N THR A 39 -1.052 -16.228 -0.865 1.00 0.00 N ATOM 559 CA THR A 39 -0.029 -16.647 -1.815 1.00 0.00 C ATOM 560 C THR A 39 -0.654 -17.221 -3.081 1.00 0.00 C ATOM 561 O THR A 39 -1.099 -18.367 -3.100 1.00 0.00 O ATOM 562 CB THR A 39 0.911 -17.701 -1.198 1.00 0.00 C ATOM 563 OG1 THR A 39 0.144 -18.744 -0.586 1.00 0.00 O ATOM 564 CG2 THR A 39 1.830 -17.067 -0.164 1.00 0.00 C ATOM 0 H THR A 39 -1.014 -16.706 0.035 1.00 0.00 H new ATOM 0 HA THR A 39 0.548 -15.758 -2.070 1.00 0.00 H new ATOM 0 HB THR A 39 1.523 -18.121 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.583 -19.011 -1.186 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.484 -17.830 0.258 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.434 -16.294 -0.639 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.231 -16.623 0.631 1.00 0.00 H new ATOM 572 N GLU A 40 -0.685 -16.414 -4.138 1.00 0.00 N ATOM 573 CA GLU A 40 -1.256 -16.843 -5.409 1.00 0.00 C ATOM 574 C GLU A 40 -0.168 -17.351 -6.351 1.00 0.00 C ATOM 575 O GLU A 40 0.008 -16.828 -7.451 1.00 0.00 O ATOM 576 CB GLU A 40 -2.017 -15.690 -6.066 1.00 0.00 C ATOM 577 CG GLU A 40 -3.434 -15.520 -5.543 1.00 0.00 C ATOM 578 CD GLU A 40 -4.274 -14.610 -6.419 1.00 0.00 C ATOM 579 OE1 GLU A 40 -4.423 -14.915 -7.620 1.00 0.00 O ATOM 580 OE2 GLU A 40 -4.781 -13.593 -5.902 1.00 0.00 O ATOM 0 H GLU A 40 -0.322 -15.461 -4.139 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.949 -17.660 -5.209 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -1.466 -14.764 -5.905 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.054 -15.857 -7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.912 -16.497 -5.477 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.398 -15.113 -4.532 1.00 0.00 H new ATOM 587 N ASP A 41 0.557 -18.373 -5.911 1.00 0.00 N ATOM 588 CA ASP A 41 1.627 -18.953 -6.713 1.00 0.00 C ATOM 589 C ASP A 41 1.109 -20.118 -7.551 1.00 0.00 C ATOM 590 O ASP A 41 1.698 -21.199 -7.562 1.00 0.00 O ATOM 591 CB ASP A 41 2.770 -19.425 -5.814 1.00 0.00 C ATOM 592 CG ASP A 41 2.296 -20.353 -4.713 1.00 0.00 C ATOM 593 OD1 ASP A 41 1.704 -19.855 -3.732 1.00 0.00 O ATOM 594 OD2 ASP A 41 2.517 -21.577 -4.832 1.00 0.00 O ATOM 0 H ASP A 41 0.423 -18.817 -5.003 1.00 0.00 H new ATOM 0 HA ASP A 41 2.000 -18.182 -7.387 1.00 0.00 H new ATOM 0 HB2 ASP A 41 3.517 -19.937 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.260 -18.559 -5.369 1.00 0.00 H new ATOM 599 N VAL A 42 0.000 -19.891 -8.249 1.00 0.00 N ATOM 600 CA VAL A 42 -0.599 -20.921 -9.089 1.00 0.00 C ATOM 601 C VAL A 42 -0.106 -20.812 -10.528 1.00 0.00 C ATOM 602 O VAL A 42 -0.490 -19.900 -11.260 1.00 0.00 O ATOM 603 CB VAL A 42 -2.136 -20.831 -9.077 1.00 0.00 C ATOM 604 CG1 VAL A 42 -2.742 -21.922 -9.948 1.00 0.00 C ATOM 605 CG2 VAL A 42 -2.663 -20.922 -7.653 1.00 0.00 C ATOM 0 H VAL A 42 -0.501 -19.003 -8.249 1.00 0.00 H new ATOM 0 HA VAL A 42 -0.295 -21.883 -8.676 1.00 0.00 H new ATOM 0 HB VAL A 42 -2.429 -19.865 -9.489 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.829 -21.842 -9.927 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.389 -21.807 -10.973 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.442 -22.899 -9.569 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.751 -20.857 -7.663 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.360 -21.872 -7.213 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.256 -20.102 -7.061 1.00 0.00 H new ATOM 615 N THR A 43 0.747 -21.751 -10.928 1.00 0.00 N ATOM 616 CA THR A 43 1.294 -21.761 -12.279 1.00 0.00 C ATOM 617 C THR A 43 0.500 -22.695 -13.186 1.00 0.00 C ATOM 618 O THR A 43 0.473 -22.517 -14.404 1.00 0.00 O ATOM 619 CB THR A 43 2.772 -22.192 -12.283 1.00 0.00 C ATOM 620 OG1 THR A 43 2.965 -23.291 -11.384 1.00 0.00 O ATOM 621 CG2 THR A 43 3.675 -21.036 -11.880 1.00 0.00 C ATOM 0 H THR A 43 1.074 -22.514 -10.335 1.00 0.00 H new ATOM 0 HA THR A 43 1.220 -20.742 -12.658 1.00 0.00 H new ATOM 0 HB THR A 43 3.034 -22.501 -13.295 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.907 -23.560 -11.394 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.714 -21.365 -11.890 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.548 -20.213 -12.583 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.411 -20.700 -10.877 1.00 0.00 H new ATOM 629 N TRP A 44 -0.144 -23.688 -12.584 1.00 0.00 N ATOM 630 CA TRP A 44 -0.939 -24.651 -13.340 1.00 0.00 C ATOM 631 C TRP A 44 -2.009 -25.284 -12.457 1.00 0.00 C ATOM 632 O TRP A 44 -1.916 -25.251 -11.231 1.00 0.00 O ATOM 633 CB TRP A 44 -0.038 -25.737 -13.929 1.00 0.00 C ATOM 634 CG TRP A 44 0.527 -26.665 -12.898 1.00 0.00 C ATOM 635 CD1 TRP A 44 1.580 -26.420 -12.064 1.00 0.00 C ATOM 636 CD2 TRP A 44 0.069 -27.986 -12.592 1.00 0.00 C ATOM 637 NE1 TRP A 44 1.806 -27.510 -11.258 1.00 0.00 N ATOM 638 CE2 TRP A 44 0.891 -28.484 -11.561 1.00 0.00 C ATOM 639 CE3 TRP A 44 -0.956 -28.797 -13.086 1.00 0.00 C ATOM 640 CZ2 TRP A 44 0.718 -29.755 -11.019 1.00 0.00 C ATOM 641 CZ3 TRP A 44 -1.127 -30.058 -12.547 1.00 0.00 C ATOM 642 CH2 TRP A 44 -0.294 -30.527 -11.522 1.00 0.00 C ATOM 0 H TRP A 44 -0.132 -23.848 -11.577 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.433 -24.119 -14.153 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.607 -26.317 -14.656 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.782 -25.265 -14.470 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.152 -25.504 -12.041 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.536 -27.582 -10.549 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.603 -28.445 -13.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.360 -30.119 -10.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.916 -30.693 -12.922 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.454 -31.517 -11.121 1.00 0.00 H new TER 653 TRP A 44 HETATM 654 ZN ZN A 101 -4.578 -5.970 1.323 1.00 0.00 ZN