USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 435 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 31 HIS HD1 : A 31 HIS ND1 : A 202 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 9 MET CE :methyl -161:sc= -3.11! (180deg=-4.9!) USER MOD Set 1.2: A 20 MET CE :methyl -127:sc= -3.83 (180deg=-10.8!) USER MOD Single : A 1 ALA N :NH3+ -113:sc= 1.1 (180deg=-0.331) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.394 USER MOD Single : A 7 GLN : amide:sc= -0.361 K(o=-0.36,f=-2.5!) USER MOD Single : A 11 ASN : amide:sc= -2.4! C(o=-2.4!,f=-4.1!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0789 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.0005) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.956 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 90:sc= 0.771 USER MOD Single : A 43 GLN : amide:sc= -0.272 K(o=-0.27,f=-2.5!) USER MOD Single : A 45 GLN : amide:sc= -3.34! C(o=-3.3!,f=-2!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -143:sc= -0.0193 (180deg=-0.124) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.879 -4.184 -0.110 1.00 0.00 N ATOM 2 CA ALA A 1 -5.646 -3.230 -0.902 1.00 0.00 C ATOM 3 C ALA A 1 -6.964 -3.838 -1.369 1.00 0.00 C ATOM 4 O ALA A 1 -7.143 -5.057 -1.343 1.00 0.00 O ATOM 5 CB ALA A 1 -4.830 -2.756 -2.095 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.823 -3.852 0.874 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.347 -5.112 -0.136 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.919 -4.269 -0.502 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.875 -2.373 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.416 -2.044 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.918 -2.274 -1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.571 -3.610 -2.721 1.00 0.00 H new ATOM 11 N THR A 2 -7.887 -2.982 -1.796 1.00 0.00 N ATOM 12 CA THR A 2 -9.190 -3.435 -2.267 1.00 0.00 C ATOM 13 C THR A 2 -9.253 -3.440 -3.790 1.00 0.00 C ATOM 14 O THR A 2 -8.414 -2.850 -4.472 1.00 0.00 O ATOM 15 CB THR A 2 -10.325 -2.547 -1.721 1.00 0.00 C ATOM 16 OG1 THR A 2 -11.041 -1.945 -2.805 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.772 -1.464 -0.808 1.00 0.00 C ATOM 0 H THR A 2 -7.756 -1.971 -1.825 1.00 0.00 H new ATOM 0 HA THR A 2 -9.323 -4.452 -1.897 1.00 0.00 H new ATOM 0 HB THR A 2 -11.003 -3.176 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 2 -11.761 -1.384 -2.450 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.591 -0.850 -0.435 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.253 -1.926 0.032 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.075 -0.839 -1.366 1.00 0.00 H new ATOM 25 N PRO A 3 -10.271 -4.121 -4.339 1.00 0.00 N ATOM 26 CA PRO A 3 -10.467 -4.217 -5.788 1.00 0.00 C ATOM 27 C PRO A 3 -10.893 -2.889 -6.406 1.00 0.00 C ATOM 28 O PRO A 3 -10.669 -2.646 -7.590 1.00 0.00 O ATOM 29 CB PRO A 3 -11.585 -5.254 -5.925 1.00 0.00 C ATOM 30 CG PRO A 3 -12.330 -5.181 -4.637 1.00 0.00 C ATOM 31 CD PRO A 3 -11.308 -4.847 -3.586 1.00 0.00 C ATOM 0 HA PRO A 3 -9.548 -4.489 -6.307 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.234 -5.027 -6.771 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.181 -6.252 -6.092 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.109 -4.420 -4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.822 -6.128 -4.416 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.733 -4.232 -2.793 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.908 -5.745 -3.114 1.00 0.00 H new ATOM 39 N GLU A 4 -11.508 -2.034 -5.593 1.00 0.00 N ATOM 40 CA GLU A 4 -11.965 -0.731 -6.061 1.00 0.00 C ATOM 41 C GLU A 4 -10.784 0.208 -6.294 1.00 0.00 C ATOM 42 O GLU A 4 -10.699 0.870 -7.327 1.00 0.00 O ATOM 43 CB GLU A 4 -12.932 -0.112 -5.051 1.00 0.00 C ATOM 44 CG GLU A 4 -14.034 0.716 -5.693 1.00 0.00 C ATOM 45 CD GLU A 4 -14.317 1.997 -4.933 1.00 0.00 C ATOM 46 OE1 GLU A 4 -14.087 2.022 -3.705 1.00 0.00 O ATOM 47 OE2 GLU A 4 -14.769 2.975 -5.566 1.00 0.00 O ATOM 0 H GLU A 4 -11.701 -2.221 -4.609 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.485 -0.875 -7.008 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.385 -0.908 -4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.370 0.518 -4.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -13.751 0.960 -6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.946 0.121 -5.748 1.00 0.00 H new ATOM 54 N GLU A 5 -9.877 0.259 -5.323 1.00 0.00 N ATOM 55 CA GLU A 5 -8.702 1.118 -5.421 1.00 0.00 C ATOM 56 C GLU A 5 -7.648 0.497 -6.331 1.00 0.00 C ATOM 57 O GLU A 5 -6.805 1.197 -6.893 1.00 0.00 O ATOM 58 CB GLU A 5 -8.110 1.370 -4.033 1.00 0.00 C ATOM 59 CG GLU A 5 -8.880 2.395 -3.218 1.00 0.00 C ATOM 60 CD GLU A 5 -9.056 3.711 -3.952 1.00 0.00 C ATOM 61 OE1 GLU A 5 -10.215 4.140 -4.129 1.00 0.00 O ATOM 62 OE2 GLU A 5 -8.035 4.310 -4.350 1.00 0.00 O ATOM 0 H GLU A 5 -9.933 -0.283 -4.461 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.014 2.069 -5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.081 0.429 -3.484 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.079 1.706 -4.143 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.860 1.991 -2.965 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.357 2.574 -2.279 1.00 0.00 H new ATOM 69 N LEU A 6 -7.700 -0.823 -6.473 1.00 0.00 N ATOM 70 CA LEU A 6 -6.750 -1.541 -7.314 1.00 0.00 C ATOM 71 C LEU A 6 -7.073 -1.343 -8.792 1.00 0.00 C ATOM 72 O LEU A 6 -6.196 -1.011 -9.589 1.00 0.00 O ATOM 73 CB LEU A 6 -6.762 -3.033 -6.973 1.00 0.00 C ATOM 74 CG LEU A 6 -5.899 -3.456 -5.785 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.284 -4.850 -5.315 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.422 -3.404 -6.152 1.00 0.00 C ATOM 0 H LEU A 6 -8.391 -1.418 -6.016 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.756 -1.139 -7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.791 -3.331 -6.773 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.434 -3.589 -7.851 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.074 -2.757 -4.967 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.659 -5.134 -4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.331 -4.855 -5.011 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.139 -5.561 -6.128 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.823 -3.708 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.230 -4.079 -6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.154 -2.387 -6.439 1.00 0.00 H new ATOM 88 N GLN A 7 -8.337 -1.547 -9.149 1.00 0.00 N ATOM 89 CA GLN A 7 -8.775 -1.389 -10.530 1.00 0.00 C ATOM 90 C GLN A 7 -8.689 0.071 -10.965 1.00 0.00 C ATOM 91 O GLN A 7 -8.829 0.386 -12.146 1.00 0.00 O ATOM 92 CB GLN A 7 -10.208 -1.899 -10.694 1.00 0.00 C ATOM 93 CG GLN A 7 -10.396 -2.809 -11.897 1.00 0.00 C ATOM 94 CD GLN A 7 -11.273 -2.189 -12.967 1.00 0.00 C ATOM 95 OE1 GLN A 7 -11.999 -1.228 -12.710 1.00 0.00 O ATOM 96 NE2 GLN A 7 -11.212 -2.738 -14.175 1.00 0.00 N ATOM 0 H GLN A 7 -9.075 -1.822 -8.501 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.112 -1.978 -11.165 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.498 -2.438 -9.792 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.880 -1.046 -10.786 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.422 -3.046 -12.324 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.839 -3.750 -11.570 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -10.596 -3.534 -14.343 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.781 -2.364 -14.934 1.00 0.00 H new ATOM 105 N ALA A 8 -8.458 0.957 -10.002 1.00 0.00 N ATOM 106 CA ALA A 8 -8.350 2.383 -10.286 1.00 0.00 C ATOM 107 C ALA A 8 -6.910 2.775 -10.594 1.00 0.00 C ATOM 108 O ALA A 8 -6.574 3.958 -10.638 1.00 0.00 O ATOM 109 CB ALA A 8 -8.882 3.195 -9.114 1.00 0.00 C ATOM 0 H ALA A 8 -8.342 0.713 -9.019 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.953 2.599 -11.168 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.796 4.258 -9.339 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.929 2.944 -8.943 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.303 2.965 -8.220 1.00 0.00 H new ATOM 115 N MET A 9 -6.062 1.774 -10.807 1.00 0.00 N ATOM 116 CA MET A 9 -4.656 2.017 -11.112 1.00 0.00 C ATOM 117 C MET A 9 -4.065 0.854 -11.903 1.00 0.00 C ATOM 118 O MET A 9 -2.863 0.593 -11.834 1.00 0.00 O ATOM 119 CB MET A 9 -3.862 2.227 -9.822 1.00 0.00 C ATOM 120 CG MET A 9 -3.845 1.009 -8.912 1.00 0.00 C ATOM 121 SD MET A 9 -2.193 0.621 -8.303 1.00 0.00 S ATOM 122 CE MET A 9 -1.494 -0.209 -9.728 1.00 0.00 C ATOM 0 H MET A 9 -6.323 0.788 -10.774 1.00 0.00 H new ATOM 0 HA MET A 9 -4.591 2.919 -11.721 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.836 2.494 -10.076 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.286 3.071 -9.278 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.509 1.184 -8.065 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.239 0.150 -9.454 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.630 -0.797 -9.419 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.242 -0.867 -10.169 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.184 0.532 -10.465 1.00 0.00 H new ATOM 132 N ASP A 10 -4.914 0.161 -12.654 1.00 0.00 N ATOM 133 CA ASP A 10 -4.474 -0.972 -13.459 1.00 0.00 C ATOM 134 C ASP A 10 -4.222 -2.195 -12.583 1.00 0.00 C ATOM 135 O ASP A 10 -3.929 -3.280 -13.085 1.00 0.00 O ATOM 136 CB ASP A 10 -3.205 -0.613 -14.233 1.00 0.00 C ATOM 137 CG ASP A 10 -2.992 -1.504 -15.442 1.00 0.00 C ATOM 138 OD1 ASP A 10 -3.993 -2.009 -15.990 1.00 0.00 O ATOM 139 OD2 ASP A 10 -1.823 -1.695 -15.837 1.00 0.00 O ATOM 0 H ASP A 10 -5.911 0.364 -12.722 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.266 -1.212 -14.168 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.262 0.426 -14.557 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.344 -0.693 -13.570 1.00 0.00 H new ATOM 144 N ASN A 11 -4.336 -2.012 -11.272 1.00 0.00 N ATOM 145 CA ASN A 11 -4.119 -3.100 -10.326 1.00 0.00 C ATOM 146 C ASN A 11 -2.930 -3.958 -10.747 1.00 0.00 C ATOM 147 O ASN A 11 -2.916 -5.169 -10.530 1.00 0.00 O ATOM 148 CB ASN A 11 -5.374 -3.967 -10.217 1.00 0.00 C ATOM 149 CG ASN A 11 -5.468 -4.992 -11.331 1.00 0.00 C ATOM 150 OD1 ASN A 11 -5.871 -4.673 -12.451 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.096 -6.230 -11.030 1.00 0.00 N ATOM 0 H ASN A 11 -4.578 -1.120 -10.840 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.902 -2.663 -9.352 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.376 -4.479 -9.255 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.257 -3.328 -10.240 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.138 -6.962 -11.739 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.769 -6.450 -10.089 1.00 0.00 H new ATOM 158 N VAL A 12 -1.932 -3.321 -11.352 1.00 0.00 N ATOM 159 CA VAL A 12 -0.738 -4.025 -11.803 1.00 0.00 C ATOM 160 C VAL A 12 0.512 -3.479 -11.120 1.00 0.00 C ATOM 161 O VAL A 12 0.771 -2.274 -11.143 1.00 0.00 O ATOM 162 CB VAL A 12 -0.564 -3.915 -13.329 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.893 -4.116 -13.717 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.457 -4.920 -14.040 1.00 0.00 C ATOM 0 H VAL A 12 -1.927 -2.319 -11.541 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.868 -5.073 -11.534 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.862 -2.914 -13.640 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.996 -4.035 -14.799 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.506 -3.354 -13.236 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.223 -5.104 -13.394 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.321 -4.829 -15.118 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.192 -5.929 -13.725 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.499 -4.723 -13.787 1.00 0.00 H new ATOM 174 N CYS A 13 1.286 -4.373 -10.514 1.00 0.00 N ATOM 175 CA CYS A 13 2.509 -3.983 -9.824 1.00 0.00 C ATOM 176 C CYS A 13 3.546 -3.455 -10.812 1.00 0.00 C ATOM 177 O CYS A 13 4.045 -4.196 -11.658 1.00 0.00 O ATOM 178 CB CYS A 13 3.085 -5.171 -9.050 1.00 0.00 C ATOM 179 SG CYS A 13 4.656 -4.814 -8.200 1.00 0.00 S ATOM 0 H CYS A 13 1.087 -5.373 -10.487 1.00 0.00 H new ATOM 0 HA CYS A 13 2.262 -3.186 -9.122 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.352 -5.500 -8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.238 -6.001 -9.740 1.00 0.00 H new ATOM 184 N ILE A 14 3.865 -2.170 -10.695 1.00 0.00 N ATOM 185 CA ILE A 14 4.843 -1.543 -11.577 1.00 0.00 C ATOM 186 C ILE A 14 6.231 -2.140 -11.368 1.00 0.00 C ATOM 187 O ILE A 14 6.928 -2.464 -12.330 1.00 0.00 O ATOM 188 CB ILE A 14 4.910 -0.022 -11.352 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.447 0.678 -12.602 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.780 0.297 -10.144 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.770 0.123 -13.083 1.00 0.00 C ATOM 0 H ILE A 14 3.461 -1.543 -9.999 1.00 0.00 H new ATOM 0 HA ILE A 14 4.517 -1.735 -12.599 1.00 0.00 H new ATOM 0 HB ILE A 14 3.903 0.346 -11.157 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.712 0.589 -13.402 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.563 1.741 -12.392 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.818 1.376 -9.998 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.358 -0.175 -9.257 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.788 -0.082 -10.312 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.091 0.666 -13.972 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.519 0.236 -12.299 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.655 -0.934 -13.325 1.00 0.00 H new ATOM 203 N ILE A 15 6.625 -2.281 -10.108 1.00 0.00 N ATOM 204 CA ILE A 15 7.929 -2.840 -9.773 1.00 0.00 C ATOM 205 C ILE A 15 8.343 -3.909 -10.779 1.00 0.00 C ATOM 206 O ILE A 15 9.429 -3.847 -11.356 1.00 0.00 O ATOM 207 CB ILE A 15 7.934 -3.451 -8.360 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.596 -2.384 -7.317 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.285 -4.083 -8.061 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.886 -2.932 -6.099 1.00 0.00 C ATOM 0 H ILE A 15 6.060 -2.016 -9.301 1.00 0.00 H new ATOM 0 HA ILE A 15 8.643 -2.017 -9.806 1.00 0.00 H new ATOM 0 HB ILE A 15 7.173 -4.230 -8.315 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.516 -1.893 -7.001 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.970 -1.621 -7.780 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.273 -4.511 -7.058 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.488 -4.869 -8.788 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.064 -3.323 -8.122 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.678 -2.119 -5.403 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.949 -3.398 -6.403 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.519 -3.674 -5.612 1.00 0.00 H new ATOM 222 N CYS A 16 7.469 -4.888 -10.986 1.00 0.00 N ATOM 223 CA CYS A 16 7.742 -5.972 -11.923 1.00 0.00 C ATOM 224 C CYS A 16 6.807 -5.896 -13.128 1.00 0.00 C ATOM 225 O CYS A 16 6.927 -6.681 -14.069 1.00 0.00 O ATOM 226 CB CYS A 16 7.588 -7.326 -11.228 1.00 0.00 C ATOM 227 SG CYS A 16 5.955 -7.589 -10.465 1.00 0.00 S ATOM 0 H CYS A 16 6.565 -4.953 -10.518 1.00 0.00 H new ATOM 0 HA CYS A 16 8.769 -5.867 -12.274 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.769 -8.118 -11.955 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.355 -7.417 -10.459 1.00 0.00 H new ATOM 232 N ARG A 17 5.877 -4.948 -13.090 1.00 0.00 N ATOM 233 CA ARG A 17 4.922 -4.771 -14.177 1.00 0.00 C ATOM 234 C ARG A 17 4.241 -6.091 -14.522 1.00 0.00 C ATOM 235 O ARG A 17 4.367 -6.593 -15.639 1.00 0.00 O ATOM 236 CB ARG A 17 5.625 -4.208 -15.414 1.00 0.00 C ATOM 237 CG ARG A 17 5.905 -2.717 -15.331 1.00 0.00 C ATOM 238 CD ARG A 17 5.757 -2.045 -16.687 1.00 0.00 C ATOM 239 NE ARG A 17 6.751 -2.522 -17.645 1.00 0.00 N ATOM 240 CZ ARG A 17 8.041 -2.212 -17.582 1.00 0.00 C ATOM 241 NH1 ARG A 17 8.491 -1.428 -16.611 1.00 0.00 N ATOM 242 NH2 ARG A 17 8.884 -2.684 -18.491 1.00 0.00 N ATOM 0 H ARG A 17 5.764 -4.291 -12.318 1.00 0.00 H new ATOM 0 HA ARG A 17 4.160 -4.065 -13.847 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.566 -4.738 -15.559 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.010 -4.405 -16.292 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.220 -2.256 -14.619 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.914 -2.556 -14.952 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.757 -2.233 -17.078 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.855 -0.966 -16.570 1.00 0.00 H new ATOM 0 HE ARG A 17 6.437 -3.127 -18.404 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.846 -1.062 -15.911 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.482 -1.191 -16.565 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.542 -3.286 -19.240 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.874 -2.445 -18.441 1.00 0.00 H new ATOM 256 N GLU A 18 3.518 -6.649 -13.555 1.00 0.00 N ATOM 257 CA GLU A 18 2.817 -7.911 -13.758 1.00 0.00 C ATOM 258 C GLU A 18 1.318 -7.746 -13.525 1.00 0.00 C ATOM 259 O GLU A 18 0.579 -7.359 -14.430 1.00 0.00 O ATOM 260 CB GLU A 18 3.374 -8.985 -12.820 1.00 0.00 C ATOM 261 CG GLU A 18 4.742 -9.502 -13.232 1.00 0.00 C ATOM 262 CD GLU A 18 4.857 -9.719 -14.729 1.00 0.00 C ATOM 263 OE1 GLU A 18 3.865 -10.163 -15.342 1.00 0.00 O ATOM 264 OE2 GLU A 18 5.941 -9.444 -15.286 1.00 0.00 O ATOM 0 H GLU A 18 3.403 -6.247 -12.625 1.00 0.00 H new ATOM 0 HA GLU A 18 2.974 -8.222 -14.791 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.438 -8.577 -11.811 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.675 -9.821 -12.782 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.506 -8.793 -12.912 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.942 -10.441 -12.716 1.00 0.00 H new ATOM 271 N GLU A 19 0.879 -8.041 -12.306 1.00 0.00 N ATOM 272 CA GLU A 19 -0.532 -7.926 -11.954 1.00 0.00 C ATOM 273 C GLU A 19 -0.733 -8.087 -10.450 1.00 0.00 C ATOM 274 O GLU A 19 0.038 -8.774 -9.781 1.00 0.00 O ATOM 275 CB GLU A 19 -1.354 -8.975 -12.706 1.00 0.00 C ATOM 276 CG GLU A 19 -2.346 -8.379 -13.691 1.00 0.00 C ATOM 277 CD GLU A 19 -2.295 -9.051 -15.049 1.00 0.00 C ATOM 278 OE1 GLU A 19 -2.727 -10.219 -15.149 1.00 0.00 O ATOM 279 OE2 GLU A 19 -1.823 -8.411 -16.011 1.00 0.00 O ATOM 0 H GLU A 19 1.479 -8.361 -11.546 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.873 -6.932 -12.243 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.676 -9.639 -13.243 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.895 -9.587 -11.984 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.353 -8.467 -13.284 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.141 -7.315 -13.808 1.00 0.00 H new ATOM 286 N MET A 20 -1.774 -7.447 -9.927 1.00 0.00 N ATOM 287 CA MET A 20 -2.076 -7.520 -8.502 1.00 0.00 C ATOM 288 C MET A 20 -3.530 -7.924 -8.275 1.00 0.00 C ATOM 289 O MET A 20 -4.438 -7.099 -8.377 1.00 0.00 O ATOM 290 CB MET A 20 -1.799 -6.174 -7.830 1.00 0.00 C ATOM 291 CG MET A 20 -0.354 -6.001 -7.390 1.00 0.00 C ATOM 292 SD MET A 20 -0.007 -4.340 -6.781 1.00 0.00 S ATOM 293 CE MET A 20 -0.500 -3.353 -8.191 1.00 0.00 C ATOM 0 H MET A 20 -2.421 -6.873 -10.467 1.00 0.00 H new ATOM 0 HA MET A 20 -1.432 -8.279 -8.058 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.058 -5.372 -8.521 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.450 -6.070 -6.962 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.127 -6.725 -6.608 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.306 -6.221 -8.229 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.316 -2.687 -8.472 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.738 -4.009 -9.029 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.378 -2.762 -7.932 1.00 0.00 H new ATOM 303 N VAL A 21 -3.744 -9.201 -7.969 1.00 0.00 N ATOM 304 CA VAL A 21 -5.087 -9.713 -7.728 1.00 0.00 C ATOM 305 C VAL A 21 -5.358 -9.863 -6.234 1.00 0.00 C ATOM 306 O VAL A 21 -6.511 -9.885 -5.800 1.00 0.00 O ATOM 307 CB VAL A 21 -5.300 -11.075 -8.416 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.558 -10.887 -9.903 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.101 -11.982 -8.183 1.00 0.00 C ATOM 0 H VAL A 21 -3.005 -9.898 -7.882 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.783 -8.988 -8.150 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.177 -11.552 -7.978 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.706 -11.860 -10.372 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.450 -10.277 -10.043 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.703 -10.390 -10.361 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.268 -12.940 -8.676 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.206 -11.514 -8.593 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.969 -12.143 -7.113 1.00 0.00 H new ATOM 319 N THR A 22 -4.288 -9.965 -5.451 1.00 0.00 N ATOM 320 CA THR A 22 -4.409 -10.114 -4.007 1.00 0.00 C ATOM 321 C THR A 22 -3.041 -10.116 -3.337 1.00 0.00 C ATOM 322 O THR A 22 -2.022 -10.344 -3.988 1.00 0.00 O ATOM 323 CB THR A 22 -5.152 -11.411 -3.635 1.00 0.00 C ATOM 324 OG1 THR A 22 -5.381 -11.458 -2.223 1.00 0.00 O ATOM 325 CG2 THR A 22 -4.355 -12.633 -4.067 1.00 0.00 C ATOM 0 H THR A 22 -3.328 -9.947 -5.794 1.00 0.00 H new ATOM 0 HA THR A 22 -4.984 -9.260 -3.650 1.00 0.00 H new ATOM 0 HB THR A 22 -6.109 -11.418 -4.157 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.855 -12.285 -1.996 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.899 -13.537 -3.794 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.209 -12.609 -5.147 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.385 -12.629 -3.570 1.00 0.00 H new ATOM 333 N GLY A 23 -3.024 -9.862 -2.032 1.00 0.00 N ATOM 334 CA GLY A 23 -1.774 -9.840 -1.297 1.00 0.00 C ATOM 335 C GLY A 23 -0.925 -8.630 -1.632 1.00 0.00 C ATOM 336 O GLY A 23 0.235 -8.765 -2.020 1.00 0.00 O ATOM 0 H GLY A 23 -3.854 -9.671 -1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.985 -9.847 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.211 -10.747 -1.517 1.00 0.00 H new ATOM 340 N ALA A 24 -1.504 -7.443 -1.483 1.00 0.00 N ATOM 341 CA ALA A 24 -0.793 -6.204 -1.772 1.00 0.00 C ATOM 342 C ALA A 24 -1.237 -5.085 -0.837 1.00 0.00 C ATOM 343 O ALA A 24 -2.316 -5.145 -0.249 1.00 0.00 O ATOM 344 CB ALA A 24 -1.007 -5.799 -3.223 1.00 0.00 C ATOM 0 H ALA A 24 -2.464 -7.314 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 24 0.270 -6.378 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.470 -4.872 -3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.633 -6.585 -3.879 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.071 -5.649 -3.406 1.00 0.00 H new ATOM 350 N LYS A 25 -0.397 -4.063 -0.704 1.00 0.00 N ATOM 351 CA LYS A 25 -0.703 -2.929 0.159 1.00 0.00 C ATOM 352 C LYS A 25 -0.999 -1.681 -0.666 1.00 0.00 C ATOM 353 O LYS A 25 -0.966 -1.717 -1.897 1.00 0.00 O ATOM 354 CB LYS A 25 0.464 -2.658 1.112 1.00 0.00 C ATOM 355 CG LYS A 25 1.191 -3.915 1.557 1.00 0.00 C ATOM 356 CD LYS A 25 0.293 -4.812 2.393 1.00 0.00 C ATOM 357 CE LYS A 25 0.856 -5.018 3.791 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.222 -5.185 4.804 1.00 0.00 N ATOM 0 H LYS A 25 0.501 -3.998 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.590 -3.177 0.741 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.174 -1.992 0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.090 -2.134 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.541 -4.463 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.073 -3.641 2.136 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.701 -4.371 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.180 -5.777 1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.500 -5.898 3.797 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.479 -4.165 4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.203 -5.323 5.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.821 -4.335 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.801 -6.014 4.561 1.00 0.00 H new ATOM 372 N ARG A 26 -1.288 -0.579 0.019 1.00 0.00 N ATOM 373 CA ARG A 26 -1.590 0.679 -0.652 1.00 0.00 C ATOM 374 C ARG A 26 -0.772 1.822 -0.058 1.00 0.00 C ATOM 375 O ARG A 26 -0.819 2.073 1.147 1.00 0.00 O ATOM 376 CB ARG A 26 -3.083 0.995 -0.541 1.00 0.00 C ATOM 377 CG ARG A 26 -3.511 2.206 -1.353 1.00 0.00 C ATOM 378 CD ARG A 26 -4.762 2.851 -0.777 1.00 0.00 C ATOM 379 NE ARG A 26 -4.580 3.245 0.617 1.00 0.00 N ATOM 380 CZ ARG A 26 -5.564 3.699 1.387 1.00 0.00 C ATOM 381 NH1 ARG A 26 -6.792 3.812 0.900 1.00 0.00 N ATOM 382 NH2 ARG A 26 -5.319 4.038 2.646 1.00 0.00 N ATOM 0 H ARG A 26 -1.319 -0.532 1.037 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.325 0.574 -1.704 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.655 0.127 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.333 1.164 0.506 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.701 2.935 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.697 1.906 -2.384 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.025 3.727 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.597 2.154 -0.851 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.647 3.168 1.022 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.983 3.550 -0.067 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.546 4.161 1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.375 3.950 3.023 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.074 4.386 3.237 1.00 0.00 H new ATOM 396 N LEU A 27 -0.021 2.511 -0.911 1.00 0.00 N ATOM 397 CA LEU A 27 0.809 3.626 -0.471 1.00 0.00 C ATOM 398 C LEU A 27 -0.030 4.886 -0.277 1.00 0.00 C ATOM 399 O LEU A 27 -1.075 5.067 -0.902 1.00 0.00 O ATOM 400 CB LEU A 27 1.921 3.892 -1.488 1.00 0.00 C ATOM 401 CG LEU A 27 3.019 2.832 -1.574 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.047 3.213 -2.627 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.685 2.642 -0.218 1.00 0.00 C ATOM 0 H LEU A 27 0.030 2.317 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 27 1.256 3.358 0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.467 3.997 -2.473 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.385 4.848 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 27 2.563 1.887 -1.867 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.821 2.447 -2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.559 3.296 -3.598 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.499 4.170 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.464 1.884 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.128 3.584 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.941 2.322 0.511 1.00 0.00 H new ATOM 415 N PRO A 28 0.438 5.778 0.608 1.00 0.00 N ATOM 416 CA PRO A 28 -0.252 7.037 0.902 1.00 0.00 C ATOM 417 C PRO A 28 -0.195 8.017 -0.264 1.00 0.00 C ATOM 418 O PRO A 28 -0.680 9.145 -0.166 1.00 0.00 O ATOM 419 CB PRO A 28 0.517 7.591 2.104 1.00 0.00 C ATOM 420 CG PRO A 28 1.875 6.990 1.994 1.00 0.00 C ATOM 421 CD PRO A 28 1.678 5.627 1.389 1.00 0.00 C ATOM 0 HA PRO A 28 -1.314 6.884 1.092 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.563 8.680 2.077 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.037 7.315 3.043 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.524 7.604 1.369 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.350 6.918 2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.519 5.342 0.757 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.580 4.858 2.155 1.00 0.00 H new ATOM 429 N CYS A 29 0.401 7.581 -1.369 1.00 0.00 N ATOM 430 CA CYS A 29 0.524 8.418 -2.556 1.00 0.00 C ATOM 431 C CYS A 29 -0.434 7.954 -3.649 1.00 0.00 C ATOM 432 O CYS A 29 -0.487 8.539 -4.731 1.00 0.00 O ATOM 433 CB CYS A 29 1.961 8.394 -3.077 1.00 0.00 C ATOM 434 SG CYS A 29 2.701 6.731 -3.140 1.00 0.00 S ATOM 0 H CYS A 29 0.807 6.650 -1.467 1.00 0.00 H new ATOM 0 HA CYS A 29 0.264 9.439 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.981 8.827 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.577 9.030 -2.442 1.00 0.00 H new ATOM 439 N ASN A 30 -1.190 6.901 -3.359 1.00 0.00 N ATOM 440 CA ASN A 30 -2.145 6.358 -4.318 1.00 0.00 C ATOM 441 C ASN A 30 -1.453 5.421 -5.304 1.00 0.00 C ATOM 442 O ASN A 30 -1.714 5.466 -6.506 1.00 0.00 O ATOM 443 CB ASN A 30 -2.840 7.491 -5.074 1.00 0.00 C ATOM 444 CG ASN A 30 -4.305 7.200 -5.333 1.00 0.00 C ATOM 445 OD1 ASN A 30 -5.111 7.143 -4.404 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.657 7.015 -6.600 1.00 0.00 N ATOM 0 H ASN A 30 -1.160 6.406 -2.467 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.892 5.787 -3.766 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.752 8.414 -4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.332 7.656 -6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.629 6.816 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.955 7.072 -7.338 1.00 0.00 H new ATOM 453 N HIS A 31 -0.571 4.573 -4.787 1.00 0.00 N ATOM 454 CA HIS A 31 0.157 3.624 -5.622 1.00 0.00 C ATOM 455 C HIS A 31 0.332 2.289 -4.903 1.00 0.00 C ATOM 456 O HIS A 31 1.069 2.194 -3.921 1.00 0.00 O ATOM 457 CB HIS A 31 1.524 4.193 -6.003 1.00 0.00 C ATOM 458 CG HIS A 31 1.446 5.463 -6.792 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.076 6.628 -6.408 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.807 5.746 -7.952 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.826 7.574 -7.297 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.060 7.065 -8.244 1.00 0.00 N ATOM 0 H HIS A 31 -0.343 4.523 -3.794 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.425 3.455 -6.528 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.099 4.374 -5.095 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.070 3.448 -6.582 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.210 5.063 -8.538 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.187 8.591 -7.256 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.712 7.569 -9.060 1.00 0.00 H new ATOM 470 N ILE A 32 -0.352 1.263 -5.397 1.00 0.00 N ATOM 471 CA ILE A 32 -0.273 -0.065 -4.802 1.00 0.00 C ATOM 472 C ILE A 32 0.741 -0.936 -5.536 1.00 0.00 C ATOM 473 O ILE A 32 0.859 -0.873 -6.760 1.00 0.00 O ATOM 474 CB ILE A 32 -1.642 -0.770 -4.813 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.617 -0.051 -3.880 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.490 -2.229 -4.409 1.00 0.00 C ATOM 477 CD1 ILE A 32 -3.963 0.229 -4.511 1.00 0.00 C ATOM 0 H ILE A 32 -0.967 1.326 -6.208 1.00 0.00 H new ATOM 0 HA ILE A 32 0.048 0.071 -3.769 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.045 -0.735 -5.825 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.763 -0.656 -2.985 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.172 0.891 -3.559 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.466 -2.714 -4.422 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.825 -2.733 -5.110 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.069 -2.287 -3.405 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.603 0.740 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.829 0.860 -5.390 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.429 -0.711 -4.807 1.00 0.00 H new ATOM 489 N PHE A 33 1.470 -1.750 -4.780 1.00 0.00 N ATOM 490 CA PHE A 33 2.474 -2.637 -5.358 1.00 0.00 C ATOM 491 C PHE A 33 2.626 -3.904 -4.523 1.00 0.00 C ATOM 492 O PHE A 33 2.359 -3.906 -3.321 1.00 0.00 O ATOM 493 CB PHE A 33 3.820 -1.916 -5.463 1.00 0.00 C ATOM 494 CG PHE A 33 3.736 -0.585 -6.153 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.795 0.592 -5.425 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.597 -0.511 -7.529 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.718 1.819 -6.057 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.519 0.713 -8.166 1.00 0.00 C ATOM 499 CZ PHE A 33 3.579 1.879 -7.429 1.00 0.00 C ATOM 0 H PHE A 33 1.385 -1.814 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 33 2.142 -2.920 -6.357 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.225 -1.772 -4.461 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.522 -2.552 -6.002 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.902 0.551 -4.351 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.549 -1.420 -8.111 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.767 2.729 -5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.411 0.757 -9.240 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.517 2.836 -7.925 1.00 0.00 H new ATOM 509 N HIS A 34 3.057 -4.983 -5.170 1.00 0.00 N ATOM 510 CA HIS A 34 3.246 -6.259 -4.487 1.00 0.00 C ATOM 511 C HIS A 34 3.897 -6.054 -3.123 1.00 0.00 C ATOM 512 O HIS A 34 4.890 -5.336 -2.998 1.00 0.00 O ATOM 513 CB HIS A 34 4.103 -7.195 -5.339 1.00 0.00 C ATOM 514 CG HIS A 34 3.370 -7.784 -6.505 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.966 -8.027 -7.725 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.082 -8.181 -6.631 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.075 -8.546 -8.552 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.924 -8.651 -7.912 1.00 0.00 N ATOM 0 H HIS A 34 3.282 -4.999 -6.165 1.00 0.00 H new ATOM 0 HA HIS A 34 2.266 -6.712 -4.337 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.971 -6.647 -5.705 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.478 -8.003 -4.711 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.320 -8.136 -5.867 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.257 -8.835 -9.577 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.059 -9.021 -8.305 1.00 0.00 H new ATOM 526 N THR A 35 3.331 -6.689 -2.101 1.00 0.00 N ATOM 527 CA THR A 35 3.855 -6.575 -0.746 1.00 0.00 C ATOM 528 C THR A 35 5.278 -7.118 -0.659 1.00 0.00 C ATOM 529 O THR A 35 6.010 -6.817 0.284 1.00 0.00 O ATOM 530 CB THR A 35 2.968 -7.328 0.264 1.00 0.00 C ATOM 531 OG1 THR A 35 1.602 -6.929 0.108 1.00 0.00 O ATOM 532 CG2 THR A 35 3.423 -7.056 1.690 1.00 0.00 C ATOM 0 H THR A 35 2.510 -7.288 -2.187 1.00 0.00 H new ATOM 0 HA THR A 35 3.858 -5.514 -0.496 1.00 0.00 H new ATOM 0 HB THR A 35 3.058 -8.397 0.069 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.044 -7.413 0.752 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.782 -7.598 2.386 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.454 -7.388 1.812 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.359 -5.987 1.895 1.00 0.00 H new ATOM 540 N SER A 36 5.662 -7.918 -1.647 1.00 0.00 N ATOM 541 CA SER A 36 6.997 -8.506 -1.680 1.00 0.00 C ATOM 542 C SER A 36 7.953 -7.636 -2.491 1.00 0.00 C ATOM 543 O SER A 36 9.140 -7.540 -2.179 1.00 0.00 O ATOM 544 CB SER A 36 6.942 -9.914 -2.275 1.00 0.00 C ATOM 545 OG SER A 36 8.173 -10.592 -2.094 1.00 0.00 O ATOM 0 H SER A 36 5.068 -8.175 -2.436 1.00 0.00 H new ATOM 0 HA SER A 36 7.367 -8.566 -0.656 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.139 -10.480 -1.804 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.709 -9.854 -3.338 1.00 0.00 H new ATOM 0 HG SER A 36 8.112 -11.490 -2.481 1.00 0.00 H new ATOM 551 N CYS A 37 7.427 -7.001 -3.533 1.00 0.00 N ATOM 552 CA CYS A 37 8.231 -6.139 -4.391 1.00 0.00 C ATOM 553 C CYS A 37 8.540 -4.817 -3.694 1.00 0.00 C ATOM 554 O CYS A 37 9.529 -4.154 -4.010 1.00 0.00 O ATOM 555 CB CYS A 37 7.504 -5.875 -5.710 1.00 0.00 C ATOM 556 SG CYS A 37 7.239 -7.364 -6.725 1.00 0.00 S ATOM 0 H CYS A 37 6.446 -7.067 -3.804 1.00 0.00 H new ATOM 0 HA CYS A 37 9.171 -6.650 -4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.538 -5.419 -5.495 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.077 -5.151 -6.289 1.00 0.00 H new ATOM 561 N LEU A 38 7.690 -4.441 -2.746 1.00 0.00 N ATOM 562 CA LEU A 38 7.873 -3.198 -2.004 1.00 0.00 C ATOM 563 C LEU A 38 8.960 -3.351 -0.945 1.00 0.00 C ATOM 564 O LEU A 38 9.856 -2.513 -0.836 1.00 0.00 O ATOM 565 CB LEU A 38 6.559 -2.777 -1.345 1.00 0.00 C ATOM 566 CG LEU A 38 5.570 -2.026 -2.237 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.346 -1.603 -1.440 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.239 -0.814 -2.871 1.00 0.00 C ATOM 0 H LEU A 38 6.867 -4.978 -2.472 1.00 0.00 H new ATOM 0 HA LEU A 38 8.183 -2.426 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.066 -3.670 -0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.792 -2.148 -0.486 1.00 0.00 H new ATOM 0 HG LEU A 38 5.246 -2.697 -3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.654 -1.070 -2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.854 -2.486 -1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.652 -0.949 -0.623 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.521 -0.291 -3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.591 -0.142 -2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.085 -1.140 -3.476 1.00 0.00 H new ATOM 580 N ARG A 39 8.876 -4.427 -0.169 1.00 0.00 N ATOM 581 CA ARG A 39 9.854 -4.689 0.879 1.00 0.00 C ATOM 582 C ARG A 39 11.237 -4.937 0.285 1.00 0.00 C ATOM 583 O ARG A 39 12.255 -4.713 0.939 1.00 0.00 O ATOM 584 CB ARG A 39 9.423 -5.895 1.717 1.00 0.00 C ATOM 585 CG ARG A 39 8.154 -5.658 2.518 1.00 0.00 C ATOM 586 CD ARG A 39 8.011 -6.668 3.647 1.00 0.00 C ATOM 587 NE ARG A 39 7.488 -6.057 4.865 1.00 0.00 N ATOM 588 CZ ARG A 39 7.012 -6.754 5.892 1.00 0.00 C ATOM 589 NH1 ARG A 39 6.994 -8.079 5.846 1.00 0.00 N ATOM 590 NH2 ARG A 39 6.554 -6.125 6.967 1.00 0.00 N ATOM 0 H ARG A 39 8.141 -5.130 -0.247 1.00 0.00 H new ATOM 0 HA ARG A 39 9.907 -3.809 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.272 -6.750 1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.230 -6.159 2.401 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.166 -4.649 2.930 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.289 -5.723 1.858 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.347 -7.473 3.331 1.00 0.00 H new ATOM 0 HD3 ARG A 39 8.981 -7.119 3.855 1.00 0.00 H new ATOM 0 HE ARG A 39 7.488 -5.039 4.932 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.346 -8.566 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.628 -8.612 6.635 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.567 -5.106 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.189 -6.661 7.754 1.00 0.00 H new ATOM 604 N SER A 40 11.265 -5.403 -0.961 1.00 0.00 N ATOM 605 CA SER A 40 12.522 -5.686 -1.642 1.00 0.00 C ATOM 606 C SER A 40 12.967 -4.491 -2.480 1.00 0.00 C ATOM 607 O SER A 40 14.142 -4.365 -2.826 1.00 0.00 O ATOM 608 CB SER A 40 12.378 -6.922 -2.531 1.00 0.00 C ATOM 609 OG SER A 40 11.924 -8.038 -1.784 1.00 0.00 O ATOM 0 H SER A 40 10.432 -5.592 -1.518 1.00 0.00 H new ATOM 0 HA SER A 40 13.282 -5.879 -0.884 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.678 -6.713 -3.340 1.00 0.00 H new ATOM 0 HB3 SER A 40 13.337 -7.155 -2.993 1.00 0.00 H new ATOM 0 HG SER A 40 10.944 -8.058 -1.789 1.00 0.00 H new ATOM 615 N TRP A 41 12.019 -3.619 -2.803 1.00 0.00 N ATOM 616 CA TRP A 41 12.311 -2.433 -3.601 1.00 0.00 C ATOM 617 C TRP A 41 12.766 -1.279 -2.715 1.00 0.00 C ATOM 618 O TRP A 41 13.814 -0.677 -2.951 1.00 0.00 O ATOM 619 CB TRP A 41 11.079 -2.020 -4.408 1.00 0.00 C ATOM 620 CG TRP A 41 11.168 -0.627 -4.954 1.00 0.00 C ATOM 621 CD1 TRP A 41 10.897 0.534 -4.288 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.551 -0.250 -6.281 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.089 1.610 -5.120 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.492 1.156 -6.348 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.941 -0.962 -7.418 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.805 1.860 -7.508 1.00 0.00 C ATOM 627 CZ3 TRP A 41 12.253 -0.263 -8.568 1.00 0.00 C ATOM 628 CH2 TRP A 41 12.184 1.137 -8.606 1.00 0.00 C ATOM 0 H TRP A 41 11.042 -3.710 -2.525 1.00 0.00 H new ATOM 0 HA TRP A 41 13.120 -2.678 -4.289 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.943 -2.719 -5.234 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.195 -2.099 -3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 41 10.578 0.597 -3.258 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.953 2.588 -4.865 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.998 -2.040 -7.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.751 2.938 -7.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 12.555 -0.804 -9.453 1.00 0.00 H new ATOM 0 HH2 TRP A 41 12.435 1.655 -9.520 1.00 0.00 H new ATOM 639 N PHE A 42 11.972 -0.975 -1.695 1.00 0.00 N ATOM 640 CA PHE A 42 12.293 0.109 -0.772 1.00 0.00 C ATOM 641 C PHE A 42 13.539 -0.222 0.043 1.00 0.00 C ATOM 642 O PHE A 42 14.067 0.628 0.760 1.00 0.00 O ATOM 643 CB PHE A 42 11.112 0.377 0.165 1.00 0.00 C ATOM 644 CG PHE A 42 9.947 1.041 -0.513 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.131 2.185 -1.272 1.00 0.00 C ATOM 646 CD2 PHE A 42 8.670 0.520 -0.391 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.062 2.798 -1.897 1.00 0.00 C ATOM 648 CE2 PHE A 42 7.597 1.129 -1.014 1.00 0.00 C ATOM 649 CZ PHE A 42 7.793 2.270 -1.767 1.00 0.00 C ATOM 0 H PHE A 42 11.101 -1.463 -1.486 1.00 0.00 H new ATOM 0 HA PHE A 42 12.492 1.006 -1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 42 10.780 -0.567 0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 42 11.448 1.005 0.990 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.121 2.603 -1.376 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.511 -0.372 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.219 3.689 -2.487 1.00 0.00 H new ATOM 0 HE2 PHE A 42 6.606 0.713 -0.912 1.00 0.00 H new ATOM 0 HZ PHE A 42 6.955 2.748 -2.253 1.00 0.00 H new ATOM 659 N GLN A 43 14.002 -1.462 -0.073 1.00 0.00 N ATOM 660 CA GLN A 43 15.186 -1.905 0.655 1.00 0.00 C ATOM 661 C GLN A 43 16.368 -0.977 0.390 1.00 0.00 C ATOM 662 O GLN A 43 17.082 -0.587 1.314 1.00 0.00 O ATOM 663 CB GLN A 43 15.548 -3.337 0.258 1.00 0.00 C ATOM 664 CG GLN A 43 15.027 -4.387 1.226 1.00 0.00 C ATOM 665 CD GLN A 43 16.140 -5.112 1.956 1.00 0.00 C ATOM 666 OE1 GLN A 43 17.298 -5.079 1.536 1.00 0.00 O ATOM 667 NE2 GLN A 43 15.797 -5.771 3.056 1.00 0.00 N ATOM 0 H GLN A 43 13.577 -2.177 -0.663 1.00 0.00 H new ATOM 0 HA GLN A 43 14.958 -1.877 1.720 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.149 -3.541 -0.736 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.632 -3.423 0.190 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.371 -3.910 1.954 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.424 -5.112 0.679 1.00 0.00 H new ATOM 0 HE21 GLN A 43 14.826 -5.772 3.368 1.00 0.00 H new ATOM 0 HE22 GLN A 43 16.505 -6.276 3.589 1.00 0.00 H new ATOM 676 N ARG A 44 16.567 -0.629 -0.877 1.00 0.00 N ATOM 677 CA ARG A 44 17.663 0.252 -1.263 1.00 0.00 C ATOM 678 C ARG A 44 17.148 1.433 -2.080 1.00 0.00 C ATOM 679 O ARG A 44 17.881 2.388 -2.336 1.00 0.00 O ATOM 680 CB ARG A 44 18.707 -0.524 -2.070 1.00 0.00 C ATOM 681 CG ARG A 44 19.229 -1.761 -1.359 1.00 0.00 C ATOM 682 CD ARG A 44 20.302 -2.462 -2.178 1.00 0.00 C ATOM 683 NE ARG A 44 20.570 -3.812 -1.687 1.00 0.00 N ATOM 684 CZ ARG A 44 21.298 -4.704 -2.350 1.00 0.00 C ATOM 685 NH1 ARG A 44 21.829 -4.391 -3.524 1.00 0.00 N ATOM 686 NH2 ARG A 44 21.497 -5.911 -1.837 1.00 0.00 N ATOM 0 H ARG A 44 15.984 -0.943 -1.653 1.00 0.00 H new ATOM 0 HA ARG A 44 18.127 0.636 -0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 44 18.270 -0.820 -3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.545 0.136 -2.295 1.00 0.00 H new ATOM 0 HG2 ARG A 44 19.637 -1.479 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 44 18.405 -2.449 -1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.988 -2.511 -3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 44 21.221 -1.876 -2.149 1.00 0.00 H new ATOM 0 HE ARG A 44 20.177 -4.084 -0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 44 21.679 -3.463 -3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 44 22.387 -5.078 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 44 21.091 -6.154 -0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 44 22.056 -6.596 -2.346 1.00 0.00 H new ATOM 700 N GLN A 45 15.884 1.361 -2.486 1.00 0.00 N ATOM 701 CA GLN A 45 15.274 2.423 -3.274 1.00 0.00 C ATOM 702 C GLN A 45 14.932 3.625 -2.398 1.00 0.00 C ATOM 703 O GLN A 45 15.622 4.643 -2.430 1.00 0.00 O ATOM 704 CB GLN A 45 14.012 1.911 -3.970 1.00 0.00 C ATOM 705 CG GLN A 45 14.291 0.883 -5.055 1.00 0.00 C ATOM 706 CD GLN A 45 15.665 0.257 -4.927 1.00 0.00 C ATOM 707 OE1 GLN A 45 15.842 -0.744 -4.232 1.00 0.00 O ATOM 708 NE2 GLN A 45 16.648 0.844 -5.598 1.00 0.00 N ATOM 0 H GLN A 45 15.263 0.578 -2.282 1.00 0.00 H new ATOM 0 HA GLN A 45 15.995 2.739 -4.028 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.349 1.470 -3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 45 13.481 2.756 -4.409 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.534 0.100 -5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 45 14.202 1.358 -6.032 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.457 1.672 -6.162 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.595 0.467 -5.550 1.00 0.00 H new ATOM 717 N GLN A 46 13.865 3.497 -1.616 1.00 0.00 N ATOM 718 CA GLN A 46 13.432 4.572 -0.732 1.00 0.00 C ATOM 719 C GLN A 46 12.588 5.593 -1.489 1.00 0.00 C ATOM 720 O GLN A 46 12.445 6.738 -1.058 1.00 0.00 O ATOM 721 CB GLN A 46 14.645 5.261 -0.102 1.00 0.00 C ATOM 722 CG GLN A 46 14.373 5.822 1.284 1.00 0.00 C ATOM 723 CD GLN A 46 14.837 7.257 1.434 1.00 0.00 C ATOM 724 OE1 GLN A 46 16.033 7.544 1.371 1.00 0.00 O ATOM 725 NE2 GLN A 46 13.892 8.168 1.635 1.00 0.00 N ATOM 0 H GLN A 46 13.285 2.659 -1.577 1.00 0.00 H new ATOM 0 HA GLN A 46 12.819 4.136 0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 46 15.467 4.548 -0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.973 6.070 -0.755 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.304 5.766 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 46 14.874 5.202 2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.913 7.886 1.680 1.00 0.00 H new ATOM 0 HE22 GLN A 46 14.145 9.150 1.744 1.00 0.00 H new ATOM 734 N THR A 47 12.030 5.170 -2.619 1.00 0.00 N ATOM 735 CA THR A 47 11.202 6.048 -3.437 1.00 0.00 C ATOM 736 C THR A 47 10.250 5.243 -4.314 1.00 0.00 C ATOM 737 O THR A 47 10.668 4.336 -5.033 1.00 0.00 O ATOM 738 CB THR A 47 12.063 6.958 -4.333 1.00 0.00 C ATOM 739 OG1 THR A 47 13.394 6.440 -4.422 1.00 0.00 O ATOM 740 CG2 THR A 47 12.100 8.377 -3.785 1.00 0.00 C ATOM 0 H THR A 47 12.136 4.225 -2.989 1.00 0.00 H new ATOM 0 HA THR A 47 10.624 6.668 -2.752 1.00 0.00 H new ATOM 0 HB THR A 47 11.616 6.981 -5.327 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.934 7.023 -4.995 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.714 9.002 -4.434 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.087 8.779 -3.746 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.525 8.368 -2.781 1.00 0.00 H new ATOM 748 N CYS A 48 8.966 5.582 -4.251 1.00 0.00 N ATOM 749 CA CYS A 48 7.953 4.893 -5.041 1.00 0.00 C ATOM 750 C CYS A 48 8.515 4.464 -6.393 1.00 0.00 C ATOM 751 O CYS A 48 9.221 5.216 -7.066 1.00 0.00 O ATOM 752 CB CYS A 48 6.734 5.794 -5.244 1.00 0.00 C ATOM 753 SG CYS A 48 5.139 4.917 -5.173 1.00 0.00 S ATOM 0 H CYS A 48 8.603 6.330 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 48 7.648 4.000 -4.495 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.742 6.574 -4.483 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.820 6.291 -6.210 1.00 0.00 H new ATOM 758 N PRO A 49 8.195 3.228 -6.801 1.00 0.00 N ATOM 759 CA PRO A 49 8.657 2.671 -8.077 1.00 0.00 C ATOM 760 C PRO A 49 7.997 3.344 -9.275 1.00 0.00 C ATOM 761 O PRO A 49 8.230 2.961 -10.422 1.00 0.00 O ATOM 762 CB PRO A 49 8.242 1.200 -7.993 1.00 0.00 C ATOM 763 CG PRO A 49 7.091 1.185 -7.048 1.00 0.00 C ATOM 764 CD PRO A 49 7.359 2.277 -6.051 1.00 0.00 C ATOM 0 HA PRO A 49 9.727 2.818 -8.223 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.956 0.813 -8.971 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.060 0.578 -7.630 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.152 1.359 -7.574 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.005 0.218 -6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.435 2.741 -5.705 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.875 1.898 -5.169 1.00 0.00 H new ATOM 772 N THR A 50 7.171 4.349 -9.004 1.00 0.00 N ATOM 773 CA THR A 50 6.475 5.074 -10.059 1.00 0.00 C ATOM 774 C THR A 50 6.520 6.578 -9.814 1.00 0.00 C ATOM 775 O THR A 50 6.897 7.350 -10.696 1.00 0.00 O ATOM 776 CB THR A 50 5.005 4.628 -10.173 1.00 0.00 C ATOM 777 OG1 THR A 50 4.407 5.207 -11.339 1.00 0.00 O ATOM 778 CG2 THR A 50 4.218 5.034 -8.937 1.00 0.00 C ATOM 0 H THR A 50 6.967 4.680 -8.061 1.00 0.00 H new ATOM 0 HA THR A 50 6.990 4.844 -10.992 1.00 0.00 H new ATOM 0 HB THR A 50 4.983 3.541 -10.256 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.473 4.918 -11.406 1.00 0.00 H new ATOM 0 HG21 THR A 50 3.183 4.708 -9.041 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.658 4.567 -8.056 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.248 6.118 -8.827 1.00 0.00 H new ATOM 786 N CYS A 51 6.134 6.989 -8.611 1.00 0.00 N ATOM 787 CA CYS A 51 6.129 8.401 -8.250 1.00 0.00 C ATOM 788 C CYS A 51 7.399 8.771 -7.487 1.00 0.00 C ATOM 789 O CYS A 51 7.608 9.933 -7.137 1.00 0.00 O ATOM 790 CB CYS A 51 4.899 8.729 -7.402 1.00 0.00 C ATOM 791 SG CYS A 51 5.130 8.449 -5.617 1.00 0.00 S ATOM 0 H CYS A 51 5.820 6.363 -7.869 1.00 0.00 H new ATOM 0 HA CYS A 51 6.094 8.985 -9.170 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.628 9.772 -7.563 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.061 8.125 -7.748 1.00 0.00 H new ATOM 796 N ARG A 52 8.242 7.776 -7.235 1.00 0.00 N ATOM 797 CA ARG A 52 9.490 7.996 -6.514 1.00 0.00 C ATOM 798 C ARG A 52 9.323 9.083 -5.457 1.00 0.00 C ATOM 799 O ARG A 52 9.948 10.140 -5.537 1.00 0.00 O ATOM 800 CB ARG A 52 10.604 8.382 -7.487 1.00 0.00 C ATOM 801 CG ARG A 52 10.946 7.290 -8.487 1.00 0.00 C ATOM 802 CD ARG A 52 9.999 7.306 -9.677 1.00 0.00 C ATOM 803 NE ARG A 52 10.200 6.157 -10.554 1.00 0.00 N ATOM 804 CZ ARG A 52 11.280 5.989 -11.310 1.00 0.00 C ATOM 805 NH1 ARG A 52 12.250 6.892 -11.295 1.00 0.00 N ATOM 806 NH2 ARG A 52 11.390 4.916 -12.082 1.00 0.00 N ATOM 0 H ARG A 52 8.084 6.809 -7.519 1.00 0.00 H new ATOM 0 HA ARG A 52 9.760 7.066 -6.014 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.306 9.279 -8.030 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.499 8.636 -6.919 1.00 0.00 H new ATOM 0 HG2 ARG A 52 11.971 7.422 -8.835 1.00 0.00 H new ATOM 0 HG3 ARG A 52 10.898 6.318 -7.996 1.00 0.00 H new ATOM 0 HD2 ARG A 52 8.969 7.313 -9.320 1.00 0.00 H new ATOM 0 HD3 ARG A 52 10.146 8.225 -10.245 1.00 0.00 H new ATOM 0 HE ARG A 52 9.472 5.444 -10.589 1.00 0.00 H new ATOM 0 HH11 ARG A 52 12.169 7.718 -10.702 1.00 0.00 H new ATOM 0 HH12 ARG A 52 13.078 6.761 -11.876 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.645 4.219 -12.096 1.00 0.00 H new ATOM 0 HH22 ARG A 52 12.219 4.788 -12.662 1.00 0.00 H new ATOM 820 N MET A 53 8.475 8.816 -4.469 1.00 0.00 N ATOM 821 CA MET A 53 8.226 9.773 -3.397 1.00 0.00 C ATOM 822 C MET A 53 8.580 9.172 -2.040 1.00 0.00 C ATOM 823 O MET A 53 8.035 8.140 -1.646 1.00 0.00 O ATOM 824 CB MET A 53 6.761 10.212 -3.406 1.00 0.00 C ATOM 825 CG MET A 53 6.439 11.278 -2.371 1.00 0.00 C ATOM 826 SD MET A 53 4.677 11.375 -1.997 1.00 0.00 S ATOM 827 CE MET A 53 4.584 10.343 -0.537 1.00 0.00 C ATOM 0 H MET A 53 7.949 7.946 -4.388 1.00 0.00 H new ATOM 0 HA MET A 53 8.859 10.644 -3.566 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.510 10.592 -4.397 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.129 9.342 -3.228 1.00 0.00 H new ATOM 0 HG2 MET A 53 6.990 11.067 -1.454 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.783 12.247 -2.734 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.654 9.774 -0.552 1.00 0.00 H new ATOM 0 HE2 MET A 53 5.430 9.656 -0.523 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.611 10.970 0.354 1.00 0.00 H new ATOM 837 N ASP A 54 9.495 9.823 -1.330 1.00 0.00 N ATOM 838 CA ASP A 54 9.922 9.353 -0.018 1.00 0.00 C ATOM 839 C ASP A 54 8.728 8.869 0.800 1.00 0.00 C ATOM 840 O ASP A 54 7.802 9.631 1.077 1.00 0.00 O ATOM 841 CB ASP A 54 10.652 10.468 0.734 1.00 0.00 C ATOM 842 CG ASP A 54 10.879 10.129 2.194 1.00 0.00 C ATOM 843 OD1 ASP A 54 10.565 8.988 2.594 1.00 0.00 O ATOM 844 OD2 ASP A 54 11.374 11.003 2.936 1.00 0.00 O ATOM 0 H ASP A 54 9.955 10.678 -1.642 1.00 0.00 H new ATOM 0 HA ASP A 54 10.605 8.516 -0.163 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.612 10.657 0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 54 10.073 11.389 0.664 1.00 0.00 H new ATOM 849 N VAL A 55 8.757 7.596 1.183 1.00 0.00 N ATOM 850 CA VAL A 55 7.678 7.009 1.968 1.00 0.00 C ATOM 851 C VAL A 55 8.228 6.194 3.133 1.00 0.00 C ATOM 852 O VAL A 55 7.750 6.306 4.263 1.00 0.00 O ATOM 853 CB VAL A 55 6.780 6.106 1.102 1.00 0.00 C ATOM 854 CG1 VAL A 55 5.927 6.944 0.162 1.00 0.00 C ATOM 855 CG2 VAL A 55 7.623 5.108 0.323 1.00 0.00 C ATOM 0 H VAL A 55 9.516 6.952 0.962 1.00 0.00 H new ATOM 0 HA VAL A 55 7.082 7.835 2.355 1.00 0.00 H new ATOM 0 HB VAL A 55 6.113 5.549 1.759 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.299 6.288 -0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.296 7.615 0.744 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.574 7.530 -0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.973 4.478 -0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 55 8.316 5.645 -0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 55 8.185 4.485 1.019 1.00 0.00 H new ATOM 865 N LEU A 56 9.233 5.374 2.852 1.00 0.00 N ATOM 866 CA LEU A 56 9.850 4.539 3.876 1.00 0.00 C ATOM 867 C LEU A 56 8.796 3.972 4.823 1.00 0.00 C ATOM 868 O LEU A 56 8.465 4.620 5.815 1.00 0.00 O ATOM 869 CB LEU A 56 10.880 5.345 4.668 1.00 0.00 C ATOM 870 CG LEU A 56 12.247 4.685 4.859 1.00 0.00 C ATOM 871 CD1 LEU A 56 13.201 5.629 5.573 1.00 0.00 C ATOM 872 CD2 LEU A 56 12.105 3.381 5.632 1.00 0.00 C ATOM 0 H LEU A 56 9.639 5.269 1.922 1.00 0.00 H new ATOM 0 HA LEU A 56 10.352 3.709 3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.028 6.301 4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.463 5.562 5.651 1.00 0.00 H new ATOM 0 HG LEU A 56 12.661 4.459 3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 56 14.168 5.142 5.700 1.00 0.00 H new ATOM 0 HD12 LEU A 56 13.326 6.536 4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.794 5.887 6.551 1.00 0.00 H new ATOM 0 HD21 LEU A 56 13.087 2.925 5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.670 3.584 6.611 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.457 2.700 5.081 1.00 0.00 H new TER 884 LEU A 56 HETATM 885 ZN ZN A 201 5.685 -6.968 -8.300 1.00 0.00 ZN HETATM 886 ZN ZN A 202 3.597 6.646 -5.272 1.00 0.00 ZN