USER MOD reduce.3.24.130724 H: found=0, std=0, add=560, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 557 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 33 TYR OH : rot 49:sc= 1.99 USER MOD Set 1.2: A 70 LYS NZ :NH3+ -164:sc= 1.78 (180deg=-1.03!) USER MOD Set 2.1: A 1 ALA N :NH3+ -164:sc= 1.76 (180deg=0.484!) USER MOD Set 2.2: A 56 HIS : no HE2:sc= -0.12 K(o=1.6,f=-3.7) USER MOD Single : A 2 TYR OH : rot -40:sc= 1.28 USER MOD Single : A 5 THR OG1 : rot -70:sc= 0.769 USER MOD Single : A 11 THR OG1 : rot -116:sc= 0.0175 USER MOD Single : A 12 LYS NZ :NH3+ -141:sc= 3.2 (180deg=0.651) USER MOD Single : A 15 SER OG : rot 133:sc= 1.37 USER MOD Single : A 24 CYS SG : rot 136:sc= 0.15 USER MOD Single : A 26 HIS : no HD1:sc= -0.0231 X(o=-0.023,f=-0.058) USER MOD Single : A 31 GLN : amide:sc= 1.39 K(o=1.4,f=-1.4) USER MOD Single : A 32 TYR OH : rot -62:sc= 1.29 USER MOD Single : A 52 SER OG : rot -82:sc= 1.12 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -160:sc= 2.64 (180deg=1.97) USER MOD Single : A 66 SER OG : rot 108:sc= 1.26 USER MOD Single : A 67 TYR OH : rot -29:sc= 1.24 USER MOD Single : A 69 GLN : amide:sc= 0.0859 X(o=0.086,f=-0.13) USER MOD Single : A 71 ASN : amide:sc= -2.1 K(o=-2.1,f=-4.3!) USER MOD Single : A 76 LYS NZ :NH3+ 144:sc= 1.05 (180deg=0.75) USER MOD Single : A 77 LYS NZ :NH3+ 167:sc= 1.63! (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.682 -4.742 8.915 1.00 0.00 N ATOM 2 CA ALA A 1 -0.826 -3.977 7.998 1.00 0.00 C ATOM 3 C ALA A 1 -1.622 -3.380 6.830 1.00 0.00 C ATOM 4 O ALA A 1 -2.577 -3.994 6.351 1.00 0.00 O ATOM 5 CB ALA A 1 0.053 -2.958 8.705 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.179 -4.896 9.812 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.558 -4.212 9.096 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.915 -5.661 8.487 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.130 -4.694 7.562 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.659 -2.428 7.970 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.574 -2.245 9.240 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.705 -3.469 9.413 1.00 0.00 H new ATOM 12 N TYR A 2 -1.235 -2.179 6.375 1.00 0.00 N ATOM 13 CA TYR A 2 -1.867 -1.456 5.281 1.00 0.00 C ATOM 14 C TYR A 2 -1.102 -1.708 3.993 1.00 0.00 C ATOM 15 O TYR A 2 0.123 -1.595 3.973 1.00 0.00 O ATOM 16 CB TYR A 2 -1.926 0.036 5.607 1.00 0.00 C ATOM 17 CG TYR A 2 -3.180 0.415 6.361 1.00 0.00 C ATOM 18 CD1 TYR A 2 -4.363 0.684 5.652 1.00 0.00 C ATOM 19 CD2 TYR A 2 -3.199 0.381 7.764 1.00 0.00 C ATOM 20 CE1 TYR A 2 -5.535 1.016 6.346 1.00 0.00 C ATOM 21 CE2 TYR A 2 -4.375 0.705 8.461 1.00 0.00 C ATOM 22 CZ TYR A 2 -5.528 1.081 7.750 1.00 0.00 C ATOM 23 OH TYR A 2 -6.619 1.535 8.423 1.00 0.00 O ATOM 0 H TYR A 2 -0.446 -1.674 6.778 1.00 0.00 H new ATOM 0 HA TYR A 2 -2.888 -1.812 5.148 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -1.053 0.310 6.199 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -1.875 0.609 4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.369 0.635 4.573 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -2.308 0.105 8.309 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -6.444 1.222 5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -4.393 0.665 9.540 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.004 2.299 7.945 1.00 0.00 H new ATOM 33 N VAL A 3 -1.821 -2.104 2.943 1.00 0.00 N ATOM 34 CA VAL A 3 -1.215 -2.661 1.742 1.00 0.00 C ATOM 35 C VAL A 3 -1.904 -2.162 0.478 1.00 0.00 C ATOM 36 O VAL A 3 -3.030 -1.670 0.507 1.00 0.00 O ATOM 37 CB VAL A 3 -1.234 -4.197 1.800 1.00 0.00 C ATOM 38 CG1 VAL A 3 -0.005 -4.775 1.088 1.00 0.00 C ATOM 39 CG2 VAL A 3 -1.271 -4.746 3.225 1.00 0.00 C ATOM 0 H VAL A 3 -2.839 -2.046 2.905 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.180 -2.321 1.703 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.152 -4.503 1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.034 -5.863 1.138 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.007 -4.460 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.901 -4.413 1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.283 -5.836 3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.389 -4.408 3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.168 -4.387 3.730 1.00 0.00 H new ATOM 49 N ILE A 4 -1.200 -2.286 -0.644 1.00 0.00 N ATOM 50 CA ILE A 4 -1.670 -1.819 -1.931 1.00 0.00 C ATOM 51 C ILE A 4 -2.819 -2.688 -2.453 1.00 0.00 C ATOM 52 O ILE A 4 -2.977 -3.831 -2.029 1.00 0.00 O ATOM 53 CB ILE A 4 -0.467 -1.817 -2.897 1.00 0.00 C ATOM 54 CG1 ILE A 4 -0.576 -0.708 -3.957 1.00 0.00 C ATOM 55 CG2 ILE A 4 -0.283 -3.170 -3.585 1.00 0.00 C ATOM 56 CD1 ILE A 4 -0.550 0.706 -3.360 1.00 0.00 C ATOM 0 H ILE A 4 -0.277 -2.720 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.073 -0.810 -1.843 1.00 0.00 H new ATOM 0 HB ILE A 4 0.410 -1.619 -2.281 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.245 -0.811 -4.666 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.501 -0.841 -4.519 1.00 0.00 H new ATOM 0 HG21 ILE A 4 0.575 -3.123 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.114 -3.941 -2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.178 -3.412 -4.157 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.631 1.441 -4.161 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.387 0.826 -2.672 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.386 0.857 -2.822 1.00 0.00 H new ATOM 68 N THR A 5 -3.574 -2.173 -3.426 1.00 0.00 N ATOM 69 CA THR A 5 -4.496 -2.970 -4.222 1.00 0.00 C ATOM 70 C THR A 5 -4.306 -2.681 -5.708 1.00 0.00 C ATOM 71 O THR A 5 -3.593 -3.402 -6.401 1.00 0.00 O ATOM 72 CB THR A 5 -5.944 -2.675 -3.813 1.00 0.00 C ATOM 73 OG1 THR A 5 -6.153 -1.284 -3.708 1.00 0.00 O ATOM 74 CG2 THR A 5 -6.306 -3.303 -2.483 1.00 0.00 C ATOM 0 H THR A 5 -3.559 -1.186 -3.681 1.00 0.00 H new ATOM 0 HA THR A 5 -4.285 -4.024 -4.040 1.00 0.00 H new ATOM 0 HB THR A 5 -6.576 -3.105 -4.590 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.675 -0.940 -2.925 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.341 -3.065 -2.238 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.188 -4.385 -2.547 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.650 -2.912 -1.705 1.00 0.00 H new ATOM 82 N GLU A 6 -5.003 -1.653 -6.189 1.00 0.00 N ATOM 83 CA GLU A 6 -5.421 -1.531 -7.577 1.00 0.00 C ATOM 84 C GLU A 6 -5.573 -0.052 -7.971 1.00 0.00 C ATOM 85 O GLU A 6 -4.924 0.372 -8.924 1.00 0.00 O ATOM 86 CB GLU A 6 -6.647 -2.420 -7.797 1.00 0.00 C ATOM 87 CG GLU A 6 -7.403 -2.194 -9.117 1.00 0.00 C ATOM 88 CD GLU A 6 -6.834 -3.031 -10.254 1.00 0.00 C ATOM 89 OE1 GLU A 6 -6.739 -4.263 -10.056 1.00 0.00 O ATOM 90 OE2 GLU A 6 -6.525 -2.424 -11.300 1.00 0.00 O ATOM 0 H GLU A 6 -5.297 -0.867 -5.609 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.660 -1.900 -8.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.330 -3.462 -7.754 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.340 -2.263 -6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.456 -2.440 -8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.355 -1.139 -9.385 1.00 0.00 H new ATOM 97 N PRO A 7 -6.343 0.796 -7.259 1.00 0.00 N ATOM 98 CA PRO A 7 -6.440 2.212 -7.616 1.00 0.00 C ATOM 99 C PRO A 7 -5.141 3.048 -7.584 1.00 0.00 C ATOM 100 O PRO A 7 -5.244 4.268 -7.476 1.00 0.00 O ATOM 101 CB PRO A 7 -7.483 2.823 -6.672 1.00 0.00 C ATOM 102 CG PRO A 7 -8.296 1.651 -6.136 1.00 0.00 C ATOM 103 CD PRO A 7 -7.422 0.415 -6.352 1.00 0.00 C ATOM 0 HA PRO A 7 -6.712 2.246 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.003 3.369 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.121 3.532 -7.200 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.530 1.786 -5.080 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.245 1.558 -6.664 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.019 0.060 -5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.009 -0.401 -6.775 1.00 0.00 H new ATOM 111 N CYS A 8 -3.939 2.463 -7.674 1.00 0.00 N ATOM 112 CA CYS A 8 -2.673 3.161 -7.871 1.00 0.00 C ATOM 113 C CYS A 8 -1.890 2.591 -9.073 1.00 0.00 C ATOM 114 O CYS A 8 -0.863 3.162 -9.426 1.00 0.00 O ATOM 115 CB CYS A 8 -1.889 3.174 -6.573 1.00 0.00 C ATOM 116 SG CYS A 8 -0.203 3.854 -6.629 1.00 0.00 S ATOM 0 H CYS A 8 -3.823 1.452 -7.608 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.867 4.201 -8.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.459 3.744 -5.839 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.829 2.150 -6.204 1.00 0.00 H new ATOM 121 N ILE A 9 -2.363 1.529 -9.759 1.00 0.00 N ATOM 122 CA ILE A 9 -1.675 0.933 -10.907 1.00 0.00 C ATOM 123 C ILE A 9 -1.143 2.022 -11.848 1.00 0.00 C ATOM 124 O ILE A 9 -1.918 2.795 -12.408 1.00 0.00 O ATOM 125 CB ILE A 9 -2.605 -0.037 -11.654 1.00 0.00 C ATOM 126 CG1 ILE A 9 -3.033 -1.254 -10.811 1.00 0.00 C ATOM 127 CG2 ILE A 9 -1.950 -0.521 -12.959 1.00 0.00 C ATOM 128 CD1 ILE A 9 -2.000 -2.360 -10.637 1.00 0.00 C ATOM 0 H ILE A 9 -3.240 1.063 -9.524 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.822 0.364 -10.537 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.509 0.531 -11.875 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.322 -0.899 -9.822 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.923 -1.688 -11.266 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.625 -1.206 -13.472 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.744 0.335 -13.602 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.017 -1.035 -12.729 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -2.421 -3.158 -10.026 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.725 -2.758 -11.614 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.114 -1.956 -10.147 1.00 0.00 H new ATOM 140 N GLY A 10 0.183 2.084 -11.997 1.00 0.00 N ATOM 141 CA GLY A 10 0.894 3.089 -12.770 1.00 0.00 C ATOM 142 C GLY A 10 1.724 4.030 -11.890 1.00 0.00 C ATOM 143 O GLY A 10 2.595 4.723 -12.405 1.00 0.00 O ATOM 0 H GLY A 10 0.809 1.406 -11.563 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.550 2.594 -13.486 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.177 3.674 -13.346 1.00 0.00 H new ATOM 147 N THR A 11 1.461 4.055 -10.578 1.00 0.00 N ATOM 148 CA THR A 11 1.976 5.017 -9.609 1.00 0.00 C ATOM 149 C THR A 11 1.259 6.353 -9.816 1.00 0.00 C ATOM 150 O THR A 11 1.746 7.216 -10.542 1.00 0.00 O ATOM 151 CB THR A 11 3.510 5.129 -9.646 1.00 0.00 C ATOM 152 OG1 THR A 11 4.073 3.831 -9.642 1.00 0.00 O ATOM 153 CG2 THR A 11 4.027 5.878 -8.414 1.00 0.00 C ATOM 0 H THR A 11 0.849 3.364 -10.145 1.00 0.00 H new ATOM 0 HA THR A 11 1.761 4.666 -8.600 1.00 0.00 H new ATOM 0 HB THR A 11 3.794 5.672 -10.547 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.590 3.701 -8.820 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.114 5.946 -8.459 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.601 6.881 -8.393 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.735 5.340 -7.512 1.00 0.00 H new ATOM 161 N LYS A 12 0.070 6.496 -9.219 1.00 0.00 N ATOM 162 CA LYS A 12 -0.859 7.563 -9.575 1.00 0.00 C ATOM 163 C LYS A 12 -0.266 8.972 -9.438 1.00 0.00 C ATOM 164 O LYS A 12 -0.223 9.704 -10.425 1.00 0.00 O ATOM 165 CB LYS A 12 -2.164 7.443 -8.767 1.00 0.00 C ATOM 166 CG LYS A 12 -3.274 8.310 -9.382 1.00 0.00 C ATOM 167 CD LYS A 12 -4.458 8.573 -8.437 1.00 0.00 C ATOM 168 CE LYS A 12 -5.181 7.289 -8.010 1.00 0.00 C ATOM 169 NZ LYS A 12 -4.634 6.718 -6.765 1.00 0.00 N ATOM 0 H LYS A 12 -0.269 5.878 -8.482 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.076 7.429 -10.635 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.484 6.402 -8.739 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.987 7.750 -7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.847 9.265 -9.688 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.644 7.823 -10.284 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.099 9.093 -7.549 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.168 9.237 -8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.241 7.502 -7.873 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.105 6.551 -8.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.612 5.681 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.669 7.075 -6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.235 6.995 -5.963 1.00 0.00 H new ATOM 183 N ASP A 13 0.046 9.396 -8.207 1.00 0.00 N ATOM 184 CA ASP A 13 0.096 10.818 -7.877 1.00 0.00 C ATOM 185 C ASP A 13 0.910 11.077 -6.600 1.00 0.00 C ATOM 186 O ASP A 13 2.130 11.214 -6.665 1.00 0.00 O ATOM 187 CB ASP A 13 -1.352 11.337 -7.790 1.00 0.00 C ATOM 188 CG ASP A 13 -1.434 12.768 -7.283 1.00 0.00 C ATOM 189 OD1 ASP A 13 -0.978 13.668 -8.018 1.00 0.00 O ATOM 190 OD2 ASP A 13 -1.949 12.913 -6.155 1.00 0.00 O ATOM 0 H ASP A 13 0.266 8.774 -7.429 1.00 0.00 H new ATOM 0 HA ASP A 13 0.620 11.370 -8.657 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.814 11.278 -8.775 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.927 10.688 -7.129 1.00 0.00 H new ATOM 195 N ALA A 14 0.238 11.193 -5.451 1.00 0.00 N ATOM 196 CA ALA A 14 0.826 11.728 -4.233 1.00 0.00 C ATOM 197 C ALA A 14 1.901 10.825 -3.625 1.00 0.00 C ATOM 198 O ALA A 14 1.939 9.616 -3.829 1.00 0.00 O ATOM 199 CB ALA A 14 -0.278 12.014 -3.213 1.00 0.00 C ATOM 0 H ALA A 14 -0.737 10.914 -5.346 1.00 0.00 H new ATOM 0 HA ALA A 14 1.334 12.653 -4.505 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.164 12.415 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.977 12.741 -3.627 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.809 11.090 -2.983 1.00 0.00 H new ATOM 205 N SER A 15 2.787 11.431 -2.841 1.00 0.00 N ATOM 206 CA SER A 15 3.941 10.792 -2.251 1.00 0.00 C ATOM 207 C SER A 15 3.589 10.210 -0.879 1.00 0.00 C ATOM 208 O SER A 15 4.115 10.659 0.141 1.00 0.00 O ATOM 209 CB SER A 15 5.029 11.867 -2.183 1.00 0.00 C ATOM 210 OG SER A 15 4.443 13.121 -1.871 1.00 0.00 O ATOM 0 H SER A 15 2.711 12.418 -2.595 1.00 0.00 H new ATOM 0 HA SER A 15 4.293 9.945 -2.840 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.769 11.602 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.554 11.927 -3.136 1.00 0.00 H new ATOM 0 HG SER A 15 4.954 13.551 -1.154 1.00 0.00 H new ATOM 216 N CYS A 16 2.744 9.170 -0.860 1.00 0.00 N ATOM 217 CA CYS A 16 2.435 8.391 0.342 1.00 0.00 C ATOM 218 C CYS A 16 3.696 8.144 1.185 1.00 0.00 C ATOM 219 O CYS A 16 3.705 8.403 2.388 1.00 0.00 O ATOM 220 CB CYS A 16 1.709 7.107 -0.006 1.00 0.00 C ATOM 221 SG CYS A 16 2.321 6.125 -1.410 1.00 0.00 S ATOM 0 H CYS A 16 2.251 8.844 -1.691 1.00 0.00 H new ATOM 0 HA CYS A 16 1.755 8.978 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.721 6.468 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.667 7.357 -0.204 1.00 0.00 H new ATOM 226 N VAL A 17 4.786 7.724 0.537 1.00 0.00 N ATOM 227 CA VAL A 17 6.114 7.574 1.132 1.00 0.00 C ATOM 228 C VAL A 17 6.460 8.642 2.181 1.00 0.00 C ATOM 229 O VAL A 17 6.925 8.303 3.267 1.00 0.00 O ATOM 230 CB VAL A 17 7.173 7.472 0.016 1.00 0.00 C ATOM 231 CG1 VAL A 17 7.241 8.716 -0.885 1.00 0.00 C ATOM 232 CG2 VAL A 17 8.569 7.185 0.586 1.00 0.00 C ATOM 0 H VAL A 17 4.766 7.471 -0.451 1.00 0.00 H new ATOM 0 HA VAL A 17 6.109 6.644 1.701 1.00 0.00 H new ATOM 0 HB VAL A 17 6.849 6.635 -0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.008 8.572 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.275 8.870 -1.367 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.488 9.589 -0.281 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.289 7.120 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.858 7.990 1.262 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.552 6.241 1.131 1.00 0.00 H new ATOM 242 N GLU A 18 6.244 9.928 1.885 1.00 0.00 N ATOM 243 CA GLU A 18 6.679 11.004 2.767 1.00 0.00 C ATOM 244 C GLU A 18 5.951 10.992 4.115 1.00 0.00 C ATOM 245 O GLU A 18 6.495 11.484 5.102 1.00 0.00 O ATOM 246 CB GLU A 18 6.502 12.363 2.076 1.00 0.00 C ATOM 247 CG GLU A 18 7.510 12.557 0.938 1.00 0.00 C ATOM 248 CD GLU A 18 7.359 13.936 0.307 1.00 0.00 C ATOM 249 OE1 GLU A 18 8.033 14.863 0.801 1.00 0.00 O ATOM 250 OE2 GLU A 18 6.562 14.036 -0.650 1.00 0.00 O ATOM 0 H GLU A 18 5.770 10.244 1.039 1.00 0.00 H new ATOM 0 HA GLU A 18 7.736 10.838 2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.489 12.441 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.622 13.162 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.524 12.437 1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.362 11.788 0.180 1.00 0.00 H new ATOM 257 N VAL A 19 4.713 10.490 4.169 1.00 0.00 N ATOM 258 CA VAL A 19 3.873 10.668 5.350 1.00 0.00 C ATOM 259 C VAL A 19 4.098 9.566 6.390 1.00 0.00 C ATOM 260 O VAL A 19 3.661 9.704 7.531 1.00 0.00 O ATOM 261 CB VAL A 19 2.390 10.819 4.954 1.00 0.00 C ATOM 262 CG1 VAL A 19 2.238 11.732 3.728 1.00 0.00 C ATOM 263 CG2 VAL A 19 1.676 9.477 4.735 1.00 0.00 C ATOM 0 H VAL A 19 4.276 9.962 3.414 1.00 0.00 H new ATOM 0 HA VAL A 19 4.172 11.598 5.834 1.00 0.00 H new ATOM 0 HB VAL A 19 1.896 11.288 5.805 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.183 11.822 3.470 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.641 12.719 3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.783 11.304 2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.637 9.658 4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.173 8.927 3.936 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.711 8.892 5.654 1.00 0.00 H new ATOM 273 N CYS A 20 4.728 8.451 6.002 1.00 0.00 N ATOM 274 CA CYS A 20 4.751 7.251 6.823 1.00 0.00 C ATOM 275 C CYS A 20 5.733 7.381 8.002 1.00 0.00 C ATOM 276 O CYS A 20 6.912 7.659 7.787 1.00 0.00 O ATOM 277 CB CYS A 20 5.055 6.060 5.953 1.00 0.00 C ATOM 278 SG CYS A 20 5.143 4.459 6.794 1.00 0.00 S ATOM 0 H CYS A 20 5.229 8.362 5.118 1.00 0.00 H new ATOM 0 HA CYS A 20 3.768 7.109 7.272 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.292 5.998 5.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.006 6.236 5.451 1.00 0.00 H new ATOM 283 N PRO A 21 5.276 7.181 9.256 1.00 0.00 N ATOM 284 CA PRO A 21 6.133 7.194 10.436 1.00 0.00 C ATOM 285 C PRO A 21 7.326 6.242 10.330 1.00 0.00 C ATOM 286 O PRO A 21 8.422 6.572 10.776 1.00 0.00 O ATOM 287 CB PRO A 21 5.242 6.771 11.610 1.00 0.00 C ATOM 288 CG PRO A 21 3.827 7.120 11.157 1.00 0.00 C ATOM 289 CD PRO A 21 3.888 6.975 9.638 1.00 0.00 C ATOM 0 HA PRO A 21 6.560 8.189 10.560 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.341 5.706 11.820 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.509 7.302 12.523 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.089 6.447 11.594 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.550 8.132 11.452 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.544 5.988 9.329 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.240 7.705 9.153 1.00 0.00 H new ATOM 297 N VAL A 22 7.089 5.040 9.799 1.00 0.00 N ATOM 298 CA VAL A 22 8.077 3.977 9.703 1.00 0.00 C ATOM 299 C VAL A 22 8.253 3.655 8.219 1.00 0.00 C ATOM 300 O VAL A 22 7.780 2.630 7.731 1.00 0.00 O ATOM 301 CB VAL A 22 7.666 2.791 10.601 1.00 0.00 C ATOM 302 CG1 VAL A 22 6.260 2.228 10.322 1.00 0.00 C ATOM 303 CG2 VAL A 22 8.745 1.700 10.596 1.00 0.00 C ATOM 0 H VAL A 22 6.180 4.778 9.416 1.00 0.00 H new ATOM 0 HA VAL A 22 9.056 4.270 10.084 1.00 0.00 H new ATOM 0 HB VAL A 22 7.592 3.197 11.610 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.059 1.399 11.000 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.517 3.011 10.476 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.207 1.875 9.292 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.432 0.875 11.236 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.889 1.335 9.579 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.682 2.113 10.969 1.00 0.00 H new ATOM 313 N ASP A 23 8.901 4.581 7.507 1.00 0.00 N ATOM 314 CA ASP A 23 9.056 4.540 6.059 1.00 0.00 C ATOM 315 C ASP A 23 9.421 3.134 5.567 1.00 0.00 C ATOM 316 O ASP A 23 10.491 2.602 5.862 1.00 0.00 O ATOM 317 CB ASP A 23 9.959 5.670 5.559 1.00 0.00 C ATOM 318 CG ASP A 23 11.001 5.239 4.535 1.00 0.00 C ATOM 319 OD1 ASP A 23 10.573 4.710 3.486 1.00 0.00 O ATOM 320 OD2 ASP A 23 12.198 5.479 4.808 1.00 0.00 O ATOM 0 H ASP A 23 9.340 5.396 7.935 1.00 0.00 H new ATOM 0 HA ASP A 23 8.090 4.741 5.595 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.336 6.448 5.119 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.470 6.115 6.413 1.00 0.00 H new ATOM 325 N CYS A 24 8.459 2.513 4.884 1.00 0.00 N ATOM 326 CA CYS A 24 8.557 1.176 4.317 1.00 0.00 C ATOM 327 C CYS A 24 7.685 1.097 3.067 1.00 0.00 C ATOM 328 O CYS A 24 7.181 0.029 2.714 1.00 0.00 O ATOM 329 CB CYS A 24 8.150 0.122 5.350 1.00 0.00 C ATOM 330 SG CYS A 24 6.416 0.332 5.824 1.00 0.00 S ATOM 0 H CYS A 24 7.555 2.949 4.706 1.00 0.00 H new ATOM 0 HA CYS A 24 9.590 0.972 4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.302 -0.876 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.786 0.204 6.231 1.00 0.00 H new ATOM 0 HG CYS A 24 5.831 -0.828 5.854 1.00 0.00 H new ATOM 336 N ILE A 25 7.522 2.245 2.397 1.00 0.00 N ATOM 337 CA ILE A 25 6.879 2.350 1.101 1.00 0.00 C ATOM 338 C ILE A 25 7.999 2.162 0.086 1.00 0.00 C ATOM 339 O ILE A 25 9.020 2.844 0.148 1.00 0.00 O ATOM 340 CB ILE A 25 6.166 3.707 0.926 1.00 0.00 C ATOM 341 CG1 ILE A 25 4.898 3.852 1.786 1.00 0.00 C ATOM 342 CG2 ILE A 25 5.717 3.889 -0.535 1.00 0.00 C ATOM 343 CD1 ILE A 25 5.128 3.797 3.296 1.00 0.00 C ATOM 0 H ILE A 25 7.845 3.143 2.758 1.00 0.00 H new ATOM 0 HA ILE A 25 6.096 1.602 0.977 1.00 0.00 H new ATOM 0 HB ILE A 25 6.897 4.453 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.419 4.800 1.542 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.199 3.061 1.512 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.215 4.851 -0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.588 3.857 -1.190 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.029 3.088 -0.807 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.175 3.908 3.813 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.575 2.839 3.561 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.798 4.604 3.592 1.00 0.00 H new ATOM 355 N HIS A 26 7.833 1.207 -0.820 1.00 0.00 N ATOM 356 CA HIS A 26 8.821 0.795 -1.786 1.00 0.00 C ATOM 357 C HIS A 26 8.153 0.725 -3.157 1.00 0.00 C ATOM 358 O HIS A 26 6.947 0.928 -3.265 1.00 0.00 O ATOM 359 CB HIS A 26 9.295 -0.577 -1.335 1.00 0.00 C ATOM 360 CG HIS A 26 9.922 -0.591 0.038 1.00 0.00 C ATOM 361 ND1 HIS A 26 10.936 0.232 0.477 1.00 0.00 N ATOM 362 CD2 HIS A 26 9.516 -1.352 1.102 1.00 0.00 C ATOM 363 CE1 HIS A 26 11.151 -0.050 1.773 1.00 0.00 C ATOM 364 NE2 HIS A 26 10.313 -1.010 2.199 1.00 0.00 N ATOM 0 H HIS A 26 6.963 0.680 -0.898 1.00 0.00 H new ATOM 0 HA HIS A 26 9.663 1.483 -1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.448 -1.263 -1.343 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.019 -0.955 -2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 26 8.723 -2.085 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.897 0.430 2.389 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.267 -1.410 3.136 1.00 0.00 H new ATOM 372 N GLU A 27 8.915 0.424 -4.206 1.00 0.00 N ATOM 373 CA GLU A 27 8.395 0.406 -5.562 1.00 0.00 C ATOM 374 C GLU A 27 8.061 -1.022 -5.999 1.00 0.00 C ATOM 375 O GLU A 27 8.736 -1.968 -5.595 1.00 0.00 O ATOM 376 CB GLU A 27 9.409 1.050 -6.513 1.00 0.00 C ATOM 377 CG GLU A 27 10.005 2.343 -5.943 1.00 0.00 C ATOM 378 CD GLU A 27 10.822 3.070 -7.002 1.00 0.00 C ATOM 379 OE1 GLU A 27 11.912 2.555 -7.323 1.00 0.00 O ATOM 380 OE2 GLU A 27 10.331 4.117 -7.480 1.00 0.00 O ATOM 0 H GLU A 27 9.905 0.188 -4.136 1.00 0.00 H new ATOM 0 HA GLU A 27 7.471 0.983 -5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.212 0.342 -6.717 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.924 1.265 -7.465 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.205 2.991 -5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.636 2.111 -5.085 1.00 0.00 H new ATOM 387 N GLY A 28 7.041 -1.162 -6.847 1.00 0.00 N ATOM 388 CA GLY A 28 6.756 -2.362 -7.615 1.00 0.00 C ATOM 389 C GLY A 28 6.686 -2.003 -9.097 1.00 0.00 C ATOM 390 O GLY A 28 6.874 -0.844 -9.464 1.00 0.00 O ATOM 0 H GLY A 28 6.370 -0.413 -7.020 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.531 -3.110 -7.446 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.813 -2.801 -7.290 1.00 0.00 H new ATOM 394 N GLU A 29 6.435 -2.998 -9.948 1.00 0.00 N ATOM 395 CA GLU A 29 6.400 -2.858 -11.391 1.00 0.00 C ATOM 396 C GLU A 29 5.379 -1.810 -11.832 1.00 0.00 C ATOM 397 O GLU A 29 5.675 -0.862 -12.556 1.00 0.00 O ATOM 398 CB GLU A 29 5.981 -4.215 -11.972 1.00 0.00 C ATOM 399 CG GLU A 29 6.925 -5.368 -11.601 1.00 0.00 C ATOM 400 CD GLU A 29 6.321 -6.196 -10.480 1.00 0.00 C ATOM 401 OE1 GLU A 29 6.083 -5.630 -9.393 1.00 0.00 O ATOM 402 OE2 GLU A 29 5.932 -7.355 -10.735 1.00 0.00 O ATOM 0 H GLU A 29 6.246 -3.950 -9.635 1.00 0.00 H new ATOM 0 HA GLU A 29 7.382 -2.542 -11.742 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.976 -4.454 -11.623 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.931 -4.135 -13.058 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.104 -5.997 -12.473 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.892 -4.972 -11.291 1.00 0.00 H new ATOM 409 N ASP A 30 4.144 -2.080 -11.431 1.00 0.00 N ATOM 410 CA ASP A 30 2.916 -1.408 -11.722 1.00 0.00 C ATOM 411 C ASP A 30 2.783 -0.168 -10.840 1.00 0.00 C ATOM 412 O ASP A 30 2.559 0.933 -11.334 1.00 0.00 O ATOM 413 CB ASP A 30 1.783 -2.420 -11.449 1.00 0.00 C ATOM 414 CG ASP A 30 1.954 -3.378 -10.265 1.00 0.00 C ATOM 415 OD1 ASP A 30 2.783 -3.069 -9.379 1.00 0.00 O ATOM 416 OD2 ASP A 30 1.287 -4.432 -10.257 1.00 0.00 O ATOM 0 H ASP A 30 3.976 -2.878 -10.818 1.00 0.00 H new ATOM 0 HA ASP A 30 2.875 -1.069 -12.757 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.861 -1.858 -11.296 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.645 -3.020 -12.349 1.00 0.00 H new ATOM 421 N GLN A 31 2.847 -0.362 -9.527 1.00 0.00 N ATOM 422 CA GLN A 31 2.552 0.654 -8.528 1.00 0.00 C ATOM 423 C GLN A 31 3.485 0.465 -7.337 1.00 0.00 C ATOM 424 O GLN A 31 4.217 -0.521 -7.257 1.00 0.00 O ATOM 425 CB GLN A 31 1.065 0.587 -8.131 1.00 0.00 C ATOM 426 CG GLN A 31 0.658 -0.845 -7.768 1.00 0.00 C ATOM 427 CD GLN A 31 -0.813 -1.078 -7.441 1.00 0.00 C ATOM 428 OE1 GLN A 31 -1.624 -0.162 -7.352 1.00 0.00 O ATOM 429 NE2 GLN A 31 -1.157 -2.351 -7.265 1.00 0.00 N ATOM 0 H GLN A 31 3.114 -1.258 -9.118 1.00 0.00 H new ATOM 0 HA GLN A 31 2.725 1.651 -8.934 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.881 1.247 -7.283 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.448 0.947 -8.955 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.929 -1.496 -8.599 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.251 -1.160 -6.909 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.454 -3.085 -7.347 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -2.124 -2.593 -7.048 1.00 0.00 H new ATOM 438 N TYR A 32 3.467 1.420 -6.409 1.00 0.00 N ATOM 439 CA TYR A 32 4.293 1.345 -5.218 1.00 0.00 C ATOM 440 C TYR A 32 3.637 0.440 -4.180 1.00 0.00 C ATOM 441 O TYR A 32 2.415 0.368 -4.098 1.00 0.00 O ATOM 442 CB TYR A 32 4.520 2.738 -4.639 1.00 0.00 C ATOM 443 CG TYR A 32 5.479 3.662 -5.373 1.00 0.00 C ATOM 444 CD1 TYR A 32 6.065 3.314 -6.609 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.868 4.856 -4.737 1.00 0.00 C ATOM 446 CE1 TYR A 32 7.092 4.104 -7.149 1.00 0.00 C ATOM 447 CE2 TYR A 32 6.876 5.660 -5.294 1.00 0.00 C ATOM 448 CZ TYR A 32 7.520 5.261 -6.476 1.00 0.00 C ATOM 449 OH TYR A 32 8.587 5.971 -6.933 1.00 0.00 O ATOM 0 H TYR A 32 2.885 2.256 -6.465 1.00 0.00 H new ATOM 0 HA TYR A 32 5.260 0.922 -5.490 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.553 3.238 -4.579 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.883 2.621 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.723 2.438 -7.140 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.389 5.155 -3.816 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.554 3.822 -8.084 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.156 6.586 -4.813 1.00 0.00 H new ATOM 0 HH TYR A 32 9.388 5.407 -6.913 1.00 0.00 H new ATOM 459 N TYR A 33 4.463 -0.259 -3.403 1.00 0.00 N ATOM 460 CA TYR A 33 4.079 -1.237 -2.396 1.00 0.00 C ATOM 461 C TYR A 33 4.501 -0.737 -1.022 1.00 0.00 C ATOM 462 O TYR A 33 5.196 0.267 -0.899 1.00 0.00 O ATOM 463 CB TYR A 33 4.804 -2.555 -2.691 1.00 0.00 C ATOM 464 CG TYR A 33 4.482 -3.214 -4.019 1.00 0.00 C ATOM 465 CD1 TYR A 33 3.375 -2.802 -4.782 1.00 0.00 C ATOM 466 CD2 TYR A 33 5.279 -4.278 -4.481 1.00 0.00 C ATOM 467 CE1 TYR A 33 3.143 -3.350 -6.045 1.00 0.00 C ATOM 468 CE2 TYR A 33 4.979 -4.898 -5.706 1.00 0.00 C ATOM 469 CZ TYR A 33 3.944 -4.396 -6.512 1.00 0.00 C ATOM 470 OH TYR A 33 3.721 -4.902 -7.753 1.00 0.00 O ATOM 0 H TYR A 33 5.475 -0.149 -3.466 1.00 0.00 H new ATOM 0 HA TYR A 33 3.000 -1.387 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.878 -2.372 -2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.571 -3.260 -1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.700 -2.057 -4.388 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.120 -4.618 -3.895 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.344 -2.965 -6.662 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.544 -5.760 -6.028 1.00 0.00 H new ATOM 0 HH TYR A 33 3.652 -4.168 -8.398 1.00 0.00 H new ATOM 480 N ILE A 34 4.108 -1.480 0.007 1.00 0.00 N ATOM 481 CA ILE A 34 4.428 -1.225 1.406 1.00 0.00 C ATOM 482 C ILE A 34 4.862 -2.560 2.000 1.00 0.00 C ATOM 483 O ILE A 34 4.343 -3.581 1.557 1.00 0.00 O ATOM 484 CB ILE A 34 3.171 -0.692 2.127 1.00 0.00 C ATOM 485 CG1 ILE A 34 2.711 0.662 1.546 1.00 0.00 C ATOM 486 CG2 ILE A 34 3.388 -0.520 3.637 1.00 0.00 C ATOM 487 CD1 ILE A 34 1.264 0.663 1.043 1.00 0.00 C ATOM 0 H ILE A 34 3.532 -2.313 -0.117 1.00 0.00 H new ATOM 0 HA ILE A 34 5.217 -0.481 1.515 1.00 0.00 H new ATOM 0 HB ILE A 34 2.401 -1.446 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.820 1.430 2.312 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.371 0.936 0.723 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.474 -0.143 4.095 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.646 -1.482 4.079 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.199 0.188 3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.016 1.649 0.650 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.153 -0.081 0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.592 0.421 1.867 1.00 0.00 H new ATOM 499 N ASP A 35 5.764 -2.591 2.988 1.00 0.00 N ATOM 500 CA ASP A 35 5.928 -3.762 3.839 1.00 0.00 C ATOM 501 C ASP A 35 4.915 -3.709 4.997 1.00 0.00 C ATOM 502 O ASP A 35 5.078 -2.886 5.901 1.00 0.00 O ATOM 503 CB ASP A 35 7.357 -3.885 4.371 1.00 0.00 C ATOM 504 CG ASP A 35 7.512 -5.184 5.149 1.00 0.00 C ATOM 505 OD1 ASP A 35 6.741 -5.421 6.107 1.00 0.00 O ATOM 506 OD2 ASP A 35 8.384 -5.995 4.775 1.00 0.00 O ATOM 0 H ASP A 35 6.388 -1.816 3.213 1.00 0.00 H new ATOM 0 HA ASP A 35 5.737 -4.649 3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.066 -3.860 3.543 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.589 -3.036 5.014 1.00 0.00 H new ATOM 511 N PRO A 36 3.867 -4.551 5.002 1.00 0.00 N ATOM 512 CA PRO A 36 2.837 -4.459 6.021 1.00 0.00 C ATOM 513 C PRO A 36 3.279 -4.955 7.387 1.00 0.00 C ATOM 514 O PRO A 36 2.577 -4.714 8.363 1.00 0.00 O ATOM 515 CB PRO A 36 1.670 -5.319 5.559 1.00 0.00 C ATOM 516 CG PRO A 36 2.207 -6.177 4.409 1.00 0.00 C ATOM 517 CD PRO A 36 3.579 -5.607 4.046 1.00 0.00 C ATOM 0 HA PRO A 36 2.580 -3.406 6.138 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.300 -5.944 6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.836 -4.700 5.228 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.288 -7.222 4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.534 -6.143 3.552 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.343 -6.384 4.088 1.00 0.00 H new ATOM 0 HD3 PRO A 36 3.577 -5.216 3.029 1.00 0.00 H new ATOM 525 N ASP A 37 4.361 -5.724 7.465 1.00 0.00 N ATOM 526 CA ASP A 37 4.799 -6.318 8.685 1.00 0.00 C ATOM 527 C ASP A 37 5.640 -5.279 9.433 1.00 0.00 C ATOM 528 O ASP A 37 5.646 -5.243 10.661 1.00 0.00 O ATOM 529 CB ASP A 37 5.577 -7.550 8.291 1.00 0.00 C ATOM 530 CG ASP A 37 4.866 -8.505 7.334 1.00 0.00 C ATOM 531 OD1 ASP A 37 3.629 -8.691 7.443 1.00 0.00 O ATOM 532 OD2 ASP A 37 5.590 -9.045 6.467 1.00 0.00 O ATOM 0 H ASP A 37 4.952 -5.943 6.663 1.00 0.00 H new ATOM 0 HA ASP A 37 3.992 -6.615 9.355 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.513 -7.234 7.831 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.836 -8.099 9.197 1.00 0.00 H new ATOM 537 N VAL A 38 6.344 -4.428 8.677 1.00 0.00 N ATOM 538 CA VAL A 38 7.011 -3.250 9.207 1.00 0.00 C ATOM 539 C VAL A 38 5.972 -2.190 9.577 1.00 0.00 C ATOM 540 O VAL A 38 6.036 -1.628 10.670 1.00 0.00 O ATOM 541 CB VAL A 38 8.022 -2.721 8.180 1.00 0.00 C ATOM 542 CG1 VAL A 38 8.545 -1.342 8.597 1.00 0.00 C ATOM 543 CG2 VAL A 38 9.196 -3.698 8.029 1.00 0.00 C ATOM 0 H VAL A 38 6.463 -4.546 7.671 1.00 0.00 H new ATOM 0 HA VAL A 38 7.559 -3.510 10.112 1.00 0.00 H new ATOM 0 HB VAL A 38 7.513 -2.628 7.221 1.00 0.00 H new ATOM 0 HG11 VAL A 38 9.260 -0.985 7.856 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.712 -0.642 8.664 1.00 0.00 H new ATOM 0 HG13 VAL A 38 9.035 -1.417 9.568 1.00 0.00 H new ATOM 0 HG21 VAL A 38 9.903 -3.307 7.297 1.00 0.00 H new ATOM 0 HG22 VAL A 38 9.697 -3.816 8.990 1.00 0.00 H new ATOM 0 HG23 VAL A 38 8.823 -4.665 7.693 1.00 0.00 H new ATOM 553 N CYS A 39 5.041 -1.882 8.665 1.00 0.00 N ATOM 554 CA CYS A 39 3.955 -0.950 8.951 1.00 0.00 C ATOM 555 C CYS A 39 3.212 -1.378 10.225 1.00 0.00 C ATOM 556 O CYS A 39 2.994 -2.563 10.463 1.00 0.00 O ATOM 557 CB CYS A 39 3.009 -0.930 7.786 1.00 0.00 C ATOM 558 SG CYS A 39 1.442 -0.045 8.041 1.00 0.00 S ATOM 0 H CYS A 39 5.023 -2.269 7.721 1.00 0.00 H new ATOM 0 HA CYS A 39 4.364 0.048 9.108 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.522 -0.481 6.936 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.780 -1.960 7.512 1.00 0.00 H new ATOM 563 N ILE A 40 2.830 -0.408 11.056 1.00 0.00 N ATOM 564 CA ILE A 40 2.298 -0.656 12.392 1.00 0.00 C ATOM 565 C ILE A 40 0.773 -0.486 12.462 1.00 0.00 C ATOM 566 O ILE A 40 0.251 -0.137 13.516 1.00 0.00 O ATOM 567 CB ILE A 40 3.069 0.198 13.420 1.00 0.00 C ATOM 568 CG1 ILE A 40 3.055 1.719 13.164 1.00 0.00 C ATOM 569 CG2 ILE A 40 4.527 -0.279 13.498 1.00 0.00 C ATOM 570 CD1 ILE A 40 2.000 2.424 14.017 1.00 0.00 C ATOM 0 H ILE A 40 2.883 0.582 10.816 1.00 0.00 H new ATOM 0 HA ILE A 40 2.459 -1.703 12.648 1.00 0.00 H new ATOM 0 HB ILE A 40 2.539 0.051 14.361 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.038 2.135 13.384 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.857 1.909 12.109 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.069 0.326 14.225 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.552 -1.324 13.805 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.996 -0.177 12.519 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.020 3.494 13.809 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.014 2.026 13.778 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.213 2.255 15.073 1.00 0.00 H new ATOM 582 N ASP A 41 0.046 -0.744 11.365 1.00 0.00 N ATOM 583 CA ASP A 41 -1.403 -0.521 11.300 1.00 0.00 C ATOM 584 C ASP A 41 -1.808 0.883 11.765 1.00 0.00 C ATOM 585 O ASP A 41 -2.751 1.059 12.534 1.00 0.00 O ATOM 586 CB ASP A 41 -2.176 -1.630 12.036 1.00 0.00 C ATOM 587 CG ASP A 41 -2.300 -2.867 11.181 1.00 0.00 C ATOM 588 OD1 ASP A 41 -2.809 -2.752 10.043 1.00 0.00 O ATOM 589 OD2 ASP A 41 -1.847 -3.947 11.601 1.00 0.00 O ATOM 0 H ASP A 41 0.446 -1.112 10.502 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.685 -0.576 10.248 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.665 -1.877 12.966 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.169 -1.269 12.304 1.00 0.00 H new ATOM 594 N CYS A 42 -1.097 1.896 11.267 1.00 0.00 N ATOM 595 CA CYS A 42 -1.274 3.272 11.716 1.00 0.00 C ATOM 596 C CYS A 42 -2.378 4.021 10.951 1.00 0.00 C ATOM 597 O CYS A 42 -2.954 4.981 11.461 1.00 0.00 O ATOM 598 CB CYS A 42 0.053 3.991 11.677 1.00 0.00 C ATOM 599 SG CYS A 42 0.334 5.106 10.287 1.00 0.00 S ATOM 0 H CYS A 42 -0.386 1.783 10.544 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.625 3.248 12.748 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.156 4.564 12.598 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.845 3.242 11.677 1.00 0.00 H new ATOM 604 N GLY A 43 -2.666 3.598 9.717 1.00 0.00 N ATOM 605 CA GLY A 43 -3.486 4.357 8.788 1.00 0.00 C ATOM 606 C GLY A 43 -2.714 5.578 8.274 1.00 0.00 C ATOM 607 O GLY A 43 -1.573 5.449 7.824 1.00 0.00 O ATOM 0 H GLY A 43 -2.331 2.712 9.338 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.779 3.724 7.950 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.403 4.679 9.281 1.00 0.00 H new ATOM 611 N ALA A 44 -3.344 6.760 8.322 1.00 0.00 N ATOM 612 CA ALA A 44 -2.831 8.033 7.813 1.00 0.00 C ATOM 613 C ALA A 44 -2.671 8.013 6.289 1.00 0.00 C ATOM 614 O ALA A 44 -3.435 8.672 5.579 1.00 0.00 O ATOM 615 CB ALA A 44 -1.549 8.469 8.541 1.00 0.00 C ATOM 0 H ALA A 44 -4.270 6.856 8.738 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.579 8.795 8.033 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.203 9.418 8.132 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.757 8.587 9.605 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.777 7.712 8.404 1.00 0.00 H new ATOM 621 N CYS A 45 -1.705 7.238 5.791 1.00 0.00 N ATOM 622 CA CYS A 45 -1.472 7.023 4.371 1.00 0.00 C ATOM 623 C CYS A 45 -2.790 6.675 3.664 1.00 0.00 C ATOM 624 O CYS A 45 -3.135 7.300 2.666 1.00 0.00 O ATOM 625 CB CYS A 45 -0.387 5.988 4.181 1.00 0.00 C ATOM 626 SG CYS A 45 -0.740 4.323 4.806 1.00 0.00 S ATOM 0 H CYS A 45 -1.048 6.731 6.385 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.111 7.939 3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.169 5.914 3.116 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.519 6.350 4.667 1.00 0.00 H new ATOM 631 N GLU A 46 -3.572 5.764 4.254 1.00 0.00 N ATOM 632 CA GLU A 46 -4.939 5.425 3.865 1.00 0.00 C ATOM 633 C GLU A 46 -5.754 6.658 3.453 1.00 0.00 C ATOM 634 O GLU A 46 -6.413 6.665 2.411 1.00 0.00 O ATOM 635 CB GLU A 46 -5.609 4.719 5.056 1.00 0.00 C ATOM 636 CG GLU A 46 -7.052 4.281 4.757 1.00 0.00 C ATOM 637 CD GLU A 46 -7.703 3.574 5.938 1.00 0.00 C ATOM 638 OE1 GLU A 46 -7.163 3.695 7.061 1.00 0.00 O ATOM 639 OE2 GLU A 46 -8.712 2.878 5.702 1.00 0.00 O ATOM 0 H GLU A 46 -3.250 5.219 5.054 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.904 4.773 2.992 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.019 3.845 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.609 5.389 5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.645 5.155 4.489 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.055 3.616 3.893 1.00 0.00 H new ATOM 646 N ALA A 47 -5.748 7.687 4.307 1.00 0.00 N ATOM 647 CA ALA A 47 -6.588 8.860 4.135 1.00 0.00 C ATOM 648 C ALA A 47 -6.007 9.764 3.052 1.00 0.00 C ATOM 649 O ALA A 47 -6.746 10.340 2.258 1.00 0.00 O ATOM 650 CB ALA A 47 -6.717 9.611 5.465 1.00 0.00 C ATOM 0 H ALA A 47 -5.156 7.723 5.137 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.584 8.547 3.821 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.348 10.489 5.327 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.165 8.955 6.211 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.729 9.924 5.804 1.00 0.00 H new ATOM 656 N VAL A 48 -4.680 9.922 3.047 1.00 0.00 N ATOM 657 CA VAL A 48 -4.008 10.813 2.122 1.00 0.00 C ATOM 658 C VAL A 48 -4.077 10.268 0.691 1.00 0.00 C ATOM 659 O VAL A 48 -4.220 11.039 -0.256 1.00 0.00 O ATOM 660 CB VAL A 48 -2.585 11.094 2.636 1.00 0.00 C ATOM 661 CG1 VAL A 48 -1.480 10.335 1.893 1.00 0.00 C ATOM 662 CG2 VAL A 48 -2.304 12.594 2.623 1.00 0.00 C ATOM 0 H VAL A 48 -4.051 9.434 3.685 1.00 0.00 H new ATOM 0 HA VAL A 48 -4.517 11.776 2.075 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.561 10.717 3.658 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.511 10.593 2.320 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.646 9.262 1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.496 10.610 0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -1.294 12.778 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -2.396 12.973 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.021 13.104 3.266 1.00 0.00 H new ATOM 672 N CYS A 49 -3.953 8.945 0.540 1.00 0.00 N ATOM 673 CA CYS A 49 -3.875 8.269 -0.744 1.00 0.00 C ATOM 674 C CYS A 49 -5.117 8.586 -1.596 1.00 0.00 C ATOM 675 O CYS A 49 -6.233 8.230 -1.206 1.00 0.00 O ATOM 676 CB CYS A 49 -3.721 6.787 -0.518 1.00 0.00 C ATOM 677 SG CYS A 49 -3.598 5.805 -2.019 1.00 0.00 S ATOM 0 H CYS A 49 -3.904 8.305 1.333 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.005 8.627 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.829 6.616 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.572 6.432 0.063 1.00 0.00 H new ATOM 682 N PRO A 50 -4.973 9.268 -2.747 1.00 0.00 N ATOM 683 CA PRO A 50 -6.113 9.606 -3.576 1.00 0.00 C ATOM 684 C PRO A 50 -6.818 8.329 -4.039 1.00 0.00 C ATOM 685 O PRO A 50 -6.245 7.540 -4.795 1.00 0.00 O ATOM 686 CB PRO A 50 -5.590 10.441 -4.751 1.00 0.00 C ATOM 687 CG PRO A 50 -4.112 10.707 -4.457 1.00 0.00 C ATOM 688 CD PRO A 50 -3.732 9.781 -3.302 1.00 0.00 C ATOM 0 HA PRO A 50 -6.853 10.186 -3.025 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -5.710 9.906 -5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.144 11.375 -4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -3.498 10.506 -5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.951 11.751 -4.188 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.100 8.965 -3.653 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.164 10.321 -2.544 1.00 0.00 H new ATOM 696 N VAL A 51 -8.063 8.144 -3.591 1.00 0.00 N ATOM 697 CA VAL A 51 -8.902 6.979 -3.855 1.00 0.00 C ATOM 698 C VAL A 51 -8.369 5.736 -3.116 1.00 0.00 C ATOM 699 O VAL A 51 -8.615 4.611 -3.547 1.00 0.00 O ATOM 700 CB VAL A 51 -9.141 6.772 -5.373 1.00 0.00 C ATOM 701 CG1 VAL A 51 -10.382 5.904 -5.644 1.00 0.00 C ATOM 702 CG2 VAL A 51 -9.376 8.105 -6.105 1.00 0.00 C ATOM 0 H VAL A 51 -8.532 8.837 -3.007 1.00 0.00 H new ATOM 0 HA VAL A 51 -9.894 7.163 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.238 6.284 -5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -10.514 5.783 -6.719 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -10.249 4.925 -5.183 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -11.263 6.387 -5.222 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.539 7.914 -7.166 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -10.252 8.600 -5.687 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.503 8.746 -5.982 1.00 0.00 H new ATOM 712 N SER A 52 -7.676 5.943 -1.987 1.00 0.00 N ATOM 713 CA SER A 52 -7.241 4.930 -1.030 1.00 0.00 C ATOM 714 C SER A 52 -6.924 3.574 -1.657 1.00 0.00 C ATOM 715 O SER A 52 -7.514 2.560 -1.299 1.00 0.00 O ATOM 716 CB SER A 52 -8.251 4.827 0.115 1.00 0.00 C ATOM 717 OG SER A 52 -8.504 6.116 0.647 1.00 0.00 O ATOM 0 H SER A 52 -7.390 6.881 -1.706 1.00 0.00 H new ATOM 0 HA SER A 52 -6.285 5.263 -0.625 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.179 4.383 -0.245 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.865 4.171 0.895 1.00 0.00 H new ATOM 0 HG SER A 52 -7.793 6.355 1.278 1.00 0.00 H new ATOM 723 N ALA A 53 -5.954 3.552 -2.572 1.00 0.00 N ATOM 724 CA ALA A 53 -5.387 2.312 -3.085 1.00 0.00 C ATOM 725 C ALA A 53 -4.792 1.508 -1.931 1.00 0.00 C ATOM 726 O ALA A 53 -4.830 0.278 -1.930 1.00 0.00 O ATOM 727 CB ALA A 53 -4.309 2.625 -4.122 1.00 0.00 C ATOM 0 H ALA A 53 -5.542 4.394 -2.975 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.171 1.724 -3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.889 1.694 -4.502 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.749 3.187 -4.946 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -3.520 3.217 -3.659 1.00 0.00 H new ATOM 733 N ILE A 54 -4.230 2.218 -0.951 1.00 0.00 N ATOM 734 CA ILE A 54 -3.776 1.627 0.289 1.00 0.00 C ATOM 735 C ILE A 54 -5.007 1.222 1.109 1.00 0.00 C ATOM 736 O ILE A 54 -5.743 2.085 1.585 1.00 0.00 O ATOM 737 CB ILE A 54 -2.854 2.612 1.030 1.00 0.00 C ATOM 738 CG1 ILE A 54 -1.608 2.891 0.167 1.00 0.00 C ATOM 739 CG2 ILE A 54 -2.468 1.987 2.375 1.00 0.00 C ATOM 740 CD1 ILE A 54 -0.709 4.012 0.702 1.00 0.00 C ATOM 0 H ILE A 54 -4.080 3.226 -1.005 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.184 0.730 0.107 1.00 0.00 H new ATOM 0 HB ILE A 54 -3.359 3.561 1.209 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.021 1.976 0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.929 3.149 -0.842 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.814 2.669 2.918 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -3.368 1.802 2.962 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -1.948 1.045 2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.144 4.143 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.277 4.941 0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -0.354 3.750 1.699 1.00 0.00 H new ATOM 752 N TYR A 55 -5.224 -0.085 1.273 1.00 0.00 N ATOM 753 CA TYR A 55 -6.274 -0.666 2.090 1.00 0.00 C ATOM 754 C TYR A 55 -5.674 -1.711 3.018 1.00 0.00 C ATOM 755 O TYR A 55 -4.612 -2.269 2.758 1.00 0.00 O ATOM 756 CB TYR A 55 -7.342 -1.296 1.201 1.00 0.00 C ATOM 757 CG TYR A 55 -8.275 -0.338 0.485 1.00 0.00 C ATOM 758 CD1 TYR A 55 -9.055 0.570 1.226 1.00 0.00 C ATOM 759 CD2 TYR A 55 -8.490 -0.470 -0.900 1.00 0.00 C ATOM 760 CE1 TYR A 55 -10.010 1.371 0.577 1.00 0.00 C ATOM 761 CE2 TYR A 55 -9.463 0.312 -1.544 1.00 0.00 C ATOM 762 CZ TYR A 55 -10.176 1.277 -0.814 1.00 0.00 C ATOM 763 OH TYR A 55 -10.989 2.164 -1.454 1.00 0.00 O ATOM 0 H TYR A 55 -4.645 -0.791 0.818 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.741 0.116 2.688 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.844 -1.911 0.452 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.945 -1.966 1.814 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -8.919 0.651 2.294 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -7.904 -1.176 -1.470 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -10.616 2.059 1.148 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -9.662 0.172 -2.596 1.00 0.00 H new ATOM 0 HH TYR A 55 -10.997 1.967 -2.414 1.00 0.00 H new ATOM 773 N HIS A 56 -6.350 -1.965 4.133 1.00 0.00 N ATOM 774 CA HIS A 56 -5.851 -2.898 5.118 1.00 0.00 C ATOM 775 C HIS A 56 -5.942 -4.326 4.583 1.00 0.00 C ATOM 776 O HIS A 56 -6.921 -4.672 3.921 1.00 0.00 O ATOM 777 CB HIS A 56 -6.655 -2.712 6.404 1.00 0.00 C ATOM 778 CG HIS A 56 -6.185 -3.621 7.505 1.00 0.00 C ATOM 779 ND1 HIS A 56 -6.728 -4.843 7.835 1.00 0.00 N ATOM 780 CD2 HIS A 56 -4.960 -3.539 8.106 1.00 0.00 C ATOM 781 CE1 HIS A 56 -5.830 -5.487 8.601 1.00 0.00 C ATOM 782 NE2 HIS A 56 -4.727 -4.739 8.786 1.00 0.00 N ATOM 0 H HIS A 56 -7.244 -1.535 4.371 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.799 -2.709 5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -6.577 -1.676 6.733 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -7.709 -2.904 6.202 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -7.642 -5.194 7.551 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -4.288 -2.694 8.063 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -5.975 -6.475 9.013 1.00 0.00 H new ATOM 790 N GLU A 57 -4.937 -5.158 4.876 1.00 0.00 N ATOM 791 CA GLU A 57 -4.770 -6.465 4.271 1.00 0.00 C ATOM 792 C GLU A 57 -6.001 -7.366 4.321 1.00 0.00 C ATOM 793 O GLU A 57 -6.160 -8.200 3.435 1.00 0.00 O ATOM 794 CB GLU A 57 -3.545 -7.137 4.896 1.00 0.00 C ATOM 795 CG GLU A 57 -3.588 -7.362 6.400 1.00 0.00 C ATOM 796 CD GLU A 57 -2.211 -7.766 6.904 1.00 0.00 C ATOM 797 OE1 GLU A 57 -1.675 -8.786 6.426 1.00 0.00 O ATOM 798 OE2 GLU A 57 -1.649 -7.010 7.717 1.00 0.00 O ATOM 0 H GLU A 57 -4.209 -4.929 5.553 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.619 -6.306 3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.400 -8.102 4.411 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.669 -6.530 4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.916 -6.452 6.903 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.314 -8.139 6.639 1.00 0.00 H new ATOM 805 N ASP A 58 -6.864 -7.213 5.327 1.00 0.00 N ATOM 806 CA ASP A 58 -8.080 -7.997 5.429 1.00 0.00 C ATOM 807 C ASP A 58 -9.236 -7.373 4.648 1.00 0.00 C ATOM 808 O ASP A 58 -9.942 -8.078 3.926 1.00 0.00 O ATOM 809 CB ASP A 58 -8.464 -8.194 6.890 1.00 0.00 C ATOM 810 CG ASP A 58 -9.620 -9.186 6.979 1.00 0.00 C ATOM 811 OD1 ASP A 58 -9.596 -10.163 6.194 1.00 0.00 O ATOM 812 OD2 ASP A 58 -10.512 -8.929 7.813 1.00 0.00 O ATOM 0 H ASP A 58 -6.734 -6.544 6.086 1.00 0.00 H new ATOM 0 HA ASP A 58 -7.878 -8.970 4.981 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.609 -8.563 7.456 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.753 -7.241 7.334 1.00 0.00 H new ATOM 817 N PHE A 59 -9.411 -6.049 4.769 1.00 0.00 N ATOM 818 CA PHE A 59 -10.391 -5.275 4.038 1.00 0.00 C ATOM 819 C PHE A 59 -10.184 -5.502 2.546 1.00 0.00 C ATOM 820 O PHE A 59 -11.132 -5.549 1.767 1.00 0.00 O ATOM 821 CB PHE A 59 -10.153 -3.797 4.350 1.00 0.00 C ATOM 822 CG PHE A 59 -10.404 -3.278 5.754 1.00 0.00 C ATOM 823 CD1 PHE A 59 -10.733 -4.134 6.826 1.00 0.00 C ATOM 824 CD2 PHE A 59 -10.252 -1.898 5.993 1.00 0.00 C ATOM 825 CE1 PHE A 59 -10.840 -3.620 8.129 1.00 0.00 C ATOM 826 CE2 PHE A 59 -10.356 -1.385 7.296 1.00 0.00 C ATOM 827 CZ PHE A 59 -10.637 -2.250 8.368 1.00 0.00 C ATOM 0 H PHE A 59 -8.849 -5.481 5.403 1.00 0.00 H new ATOM 0 HA PHE A 59 -11.402 -5.570 4.320 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -9.116 -3.574 4.100 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -10.777 -3.216 3.671 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -10.903 -5.185 6.645 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -10.054 -1.230 5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -11.079 -4.280 8.950 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.220 -0.328 7.474 1.00 0.00 H new ATOM 0 HZ PHE A 59 -10.697 -1.862 9.374 1.00 0.00 H new ATOM 837 N VAL A 60 -8.912 -5.617 2.164 1.00 0.00 N ATOM 838 CA VAL A 60 -8.510 -5.989 0.826 1.00 0.00 C ATOM 839 C VAL A 60 -9.263 -7.249 0.371 1.00 0.00 C ATOM 840 O VAL A 60 -9.254 -8.260 1.079 1.00 0.00 O ATOM 841 CB VAL A 60 -6.982 -6.144 0.818 1.00 0.00 C ATOM 842 CG1 VAL A 60 -6.493 -7.076 -0.289 1.00 0.00 C ATOM 843 CG2 VAL A 60 -6.441 -4.741 0.594 1.00 0.00 C ATOM 0 H VAL A 60 -8.127 -5.450 2.793 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.773 -5.219 0.101 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.639 -6.589 1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.406 -7.150 -0.249 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.929 -8.065 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -6.794 -6.679 -1.258 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.352 -4.770 0.576 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.810 -4.356 -0.357 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.773 -4.090 1.402 1.00 0.00 H new ATOM 853 N PRO A 61 -9.920 -7.208 -0.799 1.00 0.00 N ATOM 854 CA PRO A 61 -10.685 -8.332 -1.305 1.00 0.00 C ATOM 855 C PRO A 61 -9.753 -9.483 -1.676 1.00 0.00 C ATOM 856 O PRO A 61 -8.586 -9.266 -1.998 1.00 0.00 O ATOM 857 CB PRO A 61 -11.439 -7.807 -2.533 1.00 0.00 C ATOM 858 CG PRO A 61 -10.637 -6.587 -2.990 1.00 0.00 C ATOM 859 CD PRO A 61 -9.938 -6.086 -1.725 1.00 0.00 C ATOM 0 HA PRO A 61 -11.378 -8.722 -0.559 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -11.492 -8.562 -3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.464 -7.535 -2.282 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -9.915 -6.854 -3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -11.287 -5.821 -3.413 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.926 -5.749 -1.947 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.470 -5.237 -1.297 1.00 0.00 H new ATOM 867 N GLU A 62 -10.275 -10.710 -1.676 1.00 0.00 N ATOM 868 CA GLU A 62 -9.616 -11.930 -2.061 1.00 0.00 C ATOM 869 C GLU A 62 -8.843 -11.785 -3.363 1.00 0.00 C ATOM 870 O GLU A 62 -7.696 -12.215 -3.461 1.00 0.00 O ATOM 871 CB GLU A 62 -10.727 -12.973 -2.110 1.00 0.00 C ATOM 872 CG GLU A 62 -10.904 -13.606 -0.720 1.00 0.00 C ATOM 873 CD GLU A 62 -11.245 -12.543 0.322 1.00 0.00 C ATOM 874 OE1 GLU A 62 -12.150 -11.742 0.005 1.00 0.00 O ATOM 875 OE2 GLU A 62 -10.521 -12.438 1.340 1.00 0.00 O ATOM 0 H GLU A 62 -11.238 -10.874 -1.384 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.842 -12.226 -1.353 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -11.660 -12.510 -2.431 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.485 -13.743 -2.843 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.696 -14.354 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.989 -14.123 -0.432 1.00 0.00 H new ATOM 882 N GLU A 63 -9.458 -11.126 -4.339 1.00 0.00 N ATOM 883 CA GLU A 63 -8.801 -10.781 -5.587 1.00 0.00 C ATOM 884 C GLU A 63 -7.423 -10.144 -5.340 1.00 0.00 C ATOM 885 O GLU A 63 -6.427 -10.532 -5.954 1.00 0.00 O ATOM 886 CB GLU A 63 -9.737 -9.877 -6.391 1.00 0.00 C ATOM 887 CG GLU A 63 -9.155 -9.554 -7.773 1.00 0.00 C ATOM 888 CD GLU A 63 -10.209 -9.524 -8.873 1.00 0.00 C ATOM 889 OE1 GLU A 63 -11.375 -9.216 -8.546 1.00 0.00 O ATOM 890 OE2 GLU A 63 -9.823 -9.823 -10.023 1.00 0.00 O ATOM 0 H GLU A 63 -10.428 -10.817 -4.283 1.00 0.00 H new ATOM 0 HA GLU A 63 -8.603 -11.682 -6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -10.705 -10.365 -6.507 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -9.911 -8.951 -5.843 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -8.653 -8.587 -7.732 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -8.397 -10.296 -8.024 1.00 0.00 H new ATOM 897 N TRP A 64 -7.358 -9.183 -4.415 1.00 0.00 N ATOM 898 CA TRP A 64 -6.166 -8.402 -4.133 1.00 0.00 C ATOM 899 C TRP A 64 -5.384 -8.892 -2.910 1.00 0.00 C ATOM 900 O TRP A 64 -4.257 -8.441 -2.714 1.00 0.00 O ATOM 901 CB TRP A 64 -6.509 -6.905 -4.160 1.00 0.00 C ATOM 902 CG TRP A 64 -7.062 -6.403 -5.470 1.00 0.00 C ATOM 903 CD1 TRP A 64 -6.695 -6.847 -6.695 1.00 0.00 C ATOM 904 CD2 TRP A 64 -8.112 -5.413 -5.719 1.00 0.00 C ATOM 905 NE1 TRP A 64 -7.449 -6.229 -7.668 1.00 0.00 N ATOM 906 CE2 TRP A 64 -8.379 -5.379 -7.119 1.00 0.00 C ATOM 907 CE3 TRP A 64 -8.868 -4.535 -4.911 1.00 0.00 C ATOM 908 CZ2 TRP A 64 -9.380 -4.575 -7.678 1.00 0.00 C ATOM 909 CZ3 TRP A 64 -9.834 -3.676 -5.470 1.00 0.00 C ATOM 910 CH2 TRP A 64 -10.110 -3.714 -6.847 1.00 0.00 C ATOM 0 H TRP A 64 -8.154 -8.926 -3.832 1.00 0.00 H new ATOM 0 HA TRP A 64 -5.441 -8.561 -4.931 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -7.235 -6.699 -3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -5.610 -6.337 -3.920 1.00 0.00 H new ATOM 0 HD1 TRP A 64 -5.923 -7.579 -6.882 1.00 0.00 H new ATOM 0 HE1 TRP A 64 -7.332 -6.383 -8.670 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -8.702 -4.522 -3.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 -9.587 -4.618 -8.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -10.366 -2.983 -4.835 1.00 0.00 H new ATOM 0 HH2 TRP A 64 -10.881 -3.083 -7.263 1.00 0.00 H new ATOM 921 N LYS A 65 -5.863 -9.905 -2.174 1.00 0.00 N ATOM 922 CA LYS A 65 -5.003 -10.662 -1.248 1.00 0.00 C ATOM 923 C LYS A 65 -3.709 -11.087 -1.973 1.00 0.00 C ATOM 924 O LYS A 65 -2.630 -11.130 -1.376 1.00 0.00 O ATOM 925 CB LYS A 65 -5.706 -11.900 -0.656 1.00 0.00 C ATOM 926 CG LYS A 65 -6.119 -11.747 0.819 1.00 0.00 C ATOM 927 CD LYS A 65 -7.518 -11.141 0.980 1.00 0.00 C ATOM 928 CE LYS A 65 -7.876 -10.941 2.455 1.00 0.00 C ATOM 929 NZ LYS A 65 -9.270 -10.471 2.634 1.00 0.00 N ATOM 0 H LYS A 65 -6.833 -10.219 -2.200 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.768 -10.002 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -6.594 -12.118 -1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.042 -12.760 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.092 -12.723 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.393 -11.117 1.332 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.563 -10.184 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.255 -11.793 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.739 -11.880 2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.191 -10.218 2.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.371 -10.032 3.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -9.498 -9.772 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.921 -11.278 2.558 1.00 0.00 H new ATOM 943 N SER A 66 -3.815 -11.376 -3.274 1.00 0.00 N ATOM 944 CA SER A 66 -2.696 -11.569 -4.181 1.00 0.00 C ATOM 945 C SER A 66 -1.626 -10.482 -4.016 1.00 0.00 C ATOM 946 O SER A 66 -0.456 -10.788 -3.790 1.00 0.00 O ATOM 947 CB SER A 66 -3.243 -11.589 -5.615 1.00 0.00 C ATOM 948 OG SER A 66 -4.403 -12.397 -5.660 1.00 0.00 O ATOM 0 H SER A 66 -4.719 -11.484 -3.734 1.00 0.00 H new ATOM 0 HA SER A 66 -2.206 -12.515 -3.950 1.00 0.00 H new ATOM 0 HB2 SER A 66 -3.478 -10.576 -5.941 1.00 0.00 H new ATOM 0 HB3 SER A 66 -2.488 -11.977 -6.299 1.00 0.00 H new ATOM 0 HG SER A 66 -5.194 -11.828 -5.763 1.00 0.00 H new ATOM 954 N TYR A 67 -2.016 -9.206 -4.120 1.00 0.00 N ATOM 955 CA TYR A 67 -1.082 -8.096 -3.991 1.00 0.00 C ATOM 956 C TYR A 67 -0.513 -8.027 -2.591 1.00 0.00 C ATOM 957 O TYR A 67 0.639 -7.641 -2.427 1.00 0.00 O ATOM 958 CB TYR A 67 -1.742 -6.746 -4.292 1.00 0.00 C ATOM 959 CG TYR A 67 -1.589 -6.313 -5.732 1.00 0.00 C ATOM 960 CD1 TYR A 67 -0.338 -5.868 -6.200 1.00 0.00 C ATOM 961 CD2 TYR A 67 -2.667 -6.440 -6.626 1.00 0.00 C ATOM 962 CE1 TYR A 67 -0.159 -5.574 -7.562 1.00 0.00 C ATOM 963 CE2 TYR A 67 -2.488 -6.141 -7.986 1.00 0.00 C ATOM 964 CZ TYR A 67 -1.237 -5.709 -8.456 1.00 0.00 C ATOM 965 OH TYR A 67 -1.063 -5.489 -9.788 1.00 0.00 O ATOM 0 H TYR A 67 -2.980 -8.922 -4.294 1.00 0.00 H new ATOM 0 HA TYR A 67 -0.292 -8.283 -4.718 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -2.803 -6.806 -4.049 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -1.309 -5.985 -3.643 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.485 -5.752 -5.511 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -3.632 -6.767 -6.267 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.804 -5.245 -7.922 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -3.315 -6.244 -8.673 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.344 -4.836 -9.921 1.00 0.00 H new ATOM 975 N ILE A 68 -1.311 -8.346 -1.575 1.00 0.00 N ATOM 976 CA ILE A 68 -0.839 -8.257 -0.216 1.00 0.00 C ATOM 977 C ILE A 68 0.312 -9.227 -0.048 1.00 0.00 C ATOM 978 O ILE A 68 1.394 -8.843 0.393 1.00 0.00 O ATOM 979 CB ILE A 68 -2.014 -8.522 0.730 1.00 0.00 C ATOM 980 CG1 ILE A 68 -2.912 -7.289 0.872 1.00 0.00 C ATOM 981 CG2 ILE A 68 -1.560 -8.977 2.119 1.00 0.00 C ATOM 982 CD1 ILE A 68 -2.975 -6.348 -0.341 1.00 0.00 C ATOM 0 H ILE A 68 -2.275 -8.664 -1.675 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.459 -7.265 0.027 1.00 0.00 H new ATOM 0 HB ILE A 68 -2.583 -9.333 0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -3.924 -7.627 1.095 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -2.570 -6.715 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.433 -9.151 2.748 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -0.987 -9.900 2.030 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -0.936 -8.205 2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 68 -3.641 -5.514 -0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -1.977 -5.968 -0.559 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -3.352 -6.894 -1.206 1.00 0.00 H new ATOM 994 N GLN A 69 0.093 -10.474 -0.459 1.00 0.00 N ATOM 995 CA GLN A 69 1.149 -11.454 -0.494 1.00 0.00 C ATOM 996 C GLN A 69 2.294 -10.953 -1.372 1.00 0.00 C ATOM 997 O GLN A 69 3.432 -11.084 -0.953 1.00 0.00 O ATOM 998 CB GLN A 69 0.575 -12.805 -0.928 1.00 0.00 C ATOM 999 CG GLN A 69 0.172 -13.643 0.295 1.00 0.00 C ATOM 1000 CD GLN A 69 -0.663 -12.876 1.323 1.00 0.00 C ATOM 1001 OE1 GLN A 69 -0.230 -12.672 2.456 1.00 0.00 O ATOM 1002 NE2 GLN A 69 -1.855 -12.424 0.949 1.00 0.00 N ATOM 0 H GLN A 69 -0.814 -10.820 -0.772 1.00 0.00 H new ATOM 0 HA GLN A 69 1.575 -11.603 0.498 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.292 -12.648 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 69 1.314 -13.347 -1.519 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.393 -14.512 -0.042 1.00 0.00 H new ATOM 0 HG3 GLN A 69 1.074 -14.017 0.780 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.195 -12.604 0.005 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.430 -11.897 1.606 1.00 0.00 H new ATOM 1011 N LYS A 70 2.030 -10.338 -2.530 1.00 0.00 N ATOM 1012 CA LYS A 70 3.080 -9.781 -3.380 1.00 0.00 C ATOM 1013 C LYS A 70 3.968 -8.779 -2.636 1.00 0.00 C ATOM 1014 O LYS A 70 5.183 -8.959 -2.584 1.00 0.00 O ATOM 1015 CB LYS A 70 2.481 -9.148 -4.643 1.00 0.00 C ATOM 1016 CG LYS A 70 3.546 -8.970 -5.732 1.00 0.00 C ATOM 1017 CD LYS A 70 2.978 -8.206 -6.935 1.00 0.00 C ATOM 1018 CE LYS A 70 3.985 -8.304 -8.091 1.00 0.00 C ATOM 1019 NZ LYS A 70 3.872 -7.203 -9.063 1.00 0.00 N ATOM 0 H LYS A 70 1.088 -10.214 -2.900 1.00 0.00 H new ATOM 0 HA LYS A 70 3.721 -10.611 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 70 1.673 -9.776 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 70 2.044 -8.180 -4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.401 -8.431 -5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.909 -9.946 -6.054 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.017 -8.627 -7.232 1.00 0.00 H new ATOM 0 HD3 LYS A 70 2.802 -7.163 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.995 -8.315 -7.682 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.840 -9.252 -8.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.372 -7.460 -9.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.869 -7.029 -9.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.295 -6.342 -8.662 1.00 0.00 H new ATOM 1033 N ASN A 71 3.381 -7.724 -2.062 1.00 0.00 N ATOM 1034 CA ASN A 71 4.080 -6.786 -1.200 1.00 0.00 C ATOM 1035 C ASN A 71 4.875 -7.556 -0.154 1.00 0.00 C ATOM 1036 O ASN A 71 6.067 -7.326 0.029 1.00 0.00 O ATOM 1037 CB ASN A 71 3.053 -5.877 -0.510 1.00 0.00 C ATOM 1038 CG ASN A 71 2.519 -4.741 -1.377 1.00 0.00 C ATOM 1039 OD1 ASN A 71 2.361 -3.613 -0.912 1.00 0.00 O ATOM 1040 ND2 ASN A 71 2.236 -5.007 -2.647 1.00 0.00 N ATOM 0 H ASN A 71 2.394 -7.501 -2.189 1.00 0.00 H new ATOM 0 HA ASN A 71 4.764 -6.177 -1.791 1.00 0.00 H new ATOM 0 HB2 ASN A 71 2.213 -6.488 -0.178 1.00 0.00 H new ATOM 0 HB3 ASN A 71 3.509 -5.450 0.383 1.00 0.00 H new ATOM 0 HD21 ASN A 71 1.881 -4.270 -3.256 1.00 0.00 H new ATOM 0 HD22 ASN A 71 2.374 -5.949 -3.014 1.00 0.00 H new ATOM 1047 N ARG A 72 4.218 -8.508 0.508 1.00 0.00 N ATOM 1048 CA ARG A 72 4.874 -9.345 1.491 1.00 0.00 C ATOM 1049 C ARG A 72 6.029 -10.132 0.889 1.00 0.00 C ATOM 1050 O ARG A 72 6.980 -10.425 1.590 1.00 0.00 O ATOM 1051 CB ARG A 72 3.871 -10.297 2.150 1.00 0.00 C ATOM 1052 CG ARG A 72 4.023 -10.261 3.676 1.00 0.00 C ATOM 1053 CD ARG A 72 2.830 -10.931 4.368 1.00 0.00 C ATOM 1054 NE ARG A 72 2.445 -10.155 5.559 1.00 0.00 N ATOM 1055 CZ ARG A 72 1.212 -9.725 5.867 1.00 0.00 C ATOM 1056 NH1 ARG A 72 0.144 -10.150 5.188 1.00 0.00 N ATOM 1057 NH2 ARG A 72 1.058 -8.851 6.860 1.00 0.00 N ATOM 0 H ARG A 72 3.228 -8.713 0.375 1.00 0.00 H new ATOM 0 HA ARG A 72 5.286 -8.683 2.252 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.855 -10.015 1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.030 -11.312 1.786 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.945 -10.766 3.964 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.108 -9.227 4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.988 -10.998 3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.089 -11.950 4.655 1.00 0.00 H new ATOM 0 HE ARG A 72 3.190 -9.921 6.215 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.258 -10.813 4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -0.786 -9.812 5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.872 -8.517 7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.126 -8.516 7.105 1.00 0.00 H new ATOM 1071 N ASP A 73 5.939 -10.576 -0.362 1.00 0.00 N ATOM 1072 CA ASP A 73 6.961 -11.393 -0.985 1.00 0.00 C ATOM 1073 C ASP A 73 8.172 -10.531 -1.312 1.00 0.00 C ATOM 1074 O ASP A 73 9.308 -10.910 -1.032 1.00 0.00 O ATOM 1075 CB ASP A 73 6.371 -12.111 -2.202 1.00 0.00 C ATOM 1076 CG ASP A 73 6.551 -13.619 -2.120 1.00 0.00 C ATOM 1077 OD1 ASP A 73 6.036 -14.184 -1.125 1.00 0.00 O ATOM 1078 OD2 ASP A 73 7.191 -14.180 -3.030 1.00 0.00 O ATOM 0 H ASP A 73 5.146 -10.374 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 73 7.308 -12.170 -0.304 1.00 0.00 H new ATOM 0 HB2 ASP A 73 5.309 -11.877 -2.281 1.00 0.00 H new ATOM 0 HB3 ASP A 73 6.848 -11.738 -3.109 1.00 0.00 H new ATOM 1083 N PHE A 74 7.898 -9.341 -1.854 1.00 0.00 N ATOM 1084 CA PHE A 74 8.882 -8.412 -2.383 1.00 0.00 C ATOM 1085 C PHE A 74 10.062 -8.193 -1.439 1.00 0.00 C ATOM 1086 O PHE A 74 11.197 -8.067 -1.894 1.00 0.00 O ATOM 1087 CB PHE A 74 8.184 -7.085 -2.725 1.00 0.00 C ATOM 1088 CG PHE A 74 8.122 -6.794 -4.209 1.00 0.00 C ATOM 1089 CD1 PHE A 74 7.571 -7.750 -5.084 1.00 0.00 C ATOM 1090 CD2 PHE A 74 8.702 -5.621 -4.727 1.00 0.00 C ATOM 1091 CE1 PHE A 74 7.634 -7.549 -6.472 1.00 0.00 C ATOM 1092 CE2 PHE A 74 8.721 -5.400 -6.113 1.00 0.00 C ATOM 1093 CZ PHE A 74 8.181 -6.361 -6.986 1.00 0.00 C ATOM 0 H PHE A 74 6.944 -8.991 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 74 9.308 -8.848 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 74 7.170 -7.105 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE A 74 8.708 -6.270 -2.226 1.00 0.00 H new ATOM 0 HD1 PHE A 74 7.100 -8.637 -4.687 1.00 0.00 H new ATOM 0 HD2 PHE A 74 9.133 -4.891 -4.058 1.00 0.00 H new ATOM 0 HE1 PHE A 74 7.262 -8.308 -7.145 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.150 -4.492 -6.509 1.00 0.00 H new ATOM 0 HZ PHE A 74 8.187 -6.186 -8.052 1.00 0.00 H new ATOM 1103 N PHE A 75 9.790 -8.120 -0.135 1.00 0.00 N ATOM 1104 CA PHE A 75 10.776 -7.728 0.862 1.00 0.00 C ATOM 1105 C PHE A 75 11.194 -8.870 1.776 1.00 0.00 C ATOM 1106 O PHE A 75 12.033 -8.665 2.649 1.00 0.00 O ATOM 1107 CB PHE A 75 10.186 -6.590 1.702 1.00 0.00 C ATOM 1108 CG PHE A 75 9.529 -5.495 0.885 1.00 0.00 C ATOM 1109 CD1 PHE A 75 10.270 -4.824 -0.104 1.00 0.00 C ATOM 1110 CD2 PHE A 75 8.141 -5.287 0.982 1.00 0.00 C ATOM 1111 CE1 PHE A 75 9.614 -4.009 -1.041 1.00 0.00 C ATOM 1112 CE2 PHE A 75 7.484 -4.475 0.044 1.00 0.00 C ATOM 1113 CZ PHE A 75 8.216 -3.866 -0.987 1.00 0.00 C ATOM 0 H PHE A 75 8.873 -8.333 0.257 1.00 0.00 H new ATOM 0 HA PHE A 75 11.675 -7.411 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 75 9.451 -7.005 2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 75 10.979 -6.151 2.308 1.00 0.00 H new ATOM 0 HD1 PHE A 75 11.344 -4.935 -0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.580 -5.753 1.779 1.00 0.00 H new ATOM 0 HE1 PHE A 75 10.182 -3.493 -1.801 1.00 0.00 H new ATOM 0 HE2 PHE A 75 6.418 -4.319 0.116 1.00 0.00 H new ATOM 0 HZ PHE A 75 7.704 -3.286 -1.741 1.00 0.00 H new ATOM 1123 N LYS A 76 10.558 -10.031 1.615 1.00 0.00 N ATOM 1124 CA LYS A 76 9.975 -10.787 2.711 1.00 0.00 C ATOM 1125 C LYS A 76 10.364 -10.271 4.089 1.00 0.00 C ATOM 1126 O LYS A 76 9.823 -9.249 4.502 1.00 0.00 O ATOM 1127 CB LYS A 76 10.149 -12.283 2.467 1.00 0.00 C ATOM 1128 CG LYS A 76 9.352 -13.231 3.388 1.00 0.00 C ATOM 1129 CD LYS A 76 7.832 -13.243 3.152 1.00 0.00 C ATOM 1130 CE LYS A 76 7.462 -13.989 1.859 1.00 0.00 C ATOM 1131 NZ LYS A 76 6.078 -13.720 1.424 1.00 0.00 N ATOM 0 H LYS A 76 10.435 -10.474 0.705 1.00 0.00 H new ATOM 0 HA LYS A 76 8.898 -10.617 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 76 9.868 -12.495 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 76 11.208 -12.523 2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 76 9.732 -14.244 3.258 1.00 0.00 H new ATOM 0 HG3 LYS A 76 9.541 -12.950 4.424 1.00 0.00 H new ATOM 0 HD2 LYS A 76 7.336 -13.716 4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 76 7.464 -12.218 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 76 8.151 -13.698 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 76 7.588 -15.061 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 6.041 -13.686 0.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 5.453 -14.477 1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.763 -12.808 1.812 1.00 0.00 H new ATOM 1145 N LYS A 77 11.202 -10.987 4.830 1.00 0.00 N ATOM 1146 CA LYS A 77 11.544 -10.748 6.200 1.00 0.00 C ATOM 1147 C LYS A 77 12.927 -11.374 6.349 1.00 0.00 C ATOM 1148 O LYS A 77 13.187 -12.307 5.551 1.00 0.00 O ATOM 1149 CB LYS A 77 10.549 -11.519 7.065 1.00 0.00 C ATOM 1150 CG LYS A 77 9.070 -11.099 6.980 1.00 0.00 C ATOM 1151 CD LYS A 77 8.674 -9.907 7.879 1.00 0.00 C ATOM 1152 CE LYS A 77 8.922 -8.490 7.334 1.00 0.00 C ATOM 1153 NZ LYS A 77 8.097 -8.184 6.148 1.00 0.00 N ATOM 1154 OXT LYS A 77 13.674 -10.931 7.247 1.00 0.00 O ATOM 0 H LYS A 77 11.685 -11.801 4.450 1.00 0.00 H new ATOM 0 HA LYS A 77 11.528 -9.696 6.484 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.616 -12.574 6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.866 -11.431 8.104 1.00 0.00 H new ATOM 0 HG2 LYS A 77 8.839 -10.846 5.945 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.450 -11.955 7.245 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.612 -9.998 8.108 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.213 -10.003 8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.710 -7.762 8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 77 9.976 -8.383 7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.134 -7.163 5.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.463 -8.706 5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 7.113 -8.467 6.327 1.00 0.00 H new TER 1168 LYS A 77 HETATM 1169 FE1 F3S A 78 -0.286 5.204 -5.060 1.00 0.00 FE HETATM 1170 FE3 F3S A 78 -1.767 6.092 -3.150 1.00 0.00 FE HETATM 1171 FE4 F3S A 78 0.745 6.253 -2.891 1.00 0.00 FE HETATM 1172 S1 F3S A 78 -2.042 6.557 -5.181 1.00 0.00 S HETATM 1173 S2 F3S A 78 1.464 6.653 -4.983 1.00 0.00 S HETATM 1174 S3 F3S A 78 -0.378 4.432 -2.947 1.00 0.00 S HETATM 1175 S4 F3S A 78 -0.620 8.000 -2.482 1.00 0.00 S HETATM 1176 FE1 SF4 A 79 3.174 3.918 7.055 1.00 0.00 FE HETATM 1177 FE2 SF4 A 79 1.684 1.949 7.604 1.00 0.00 FE HETATM 1178 FE3 SF4 A 79 1.115 4.203 8.536 1.00 0.00 FE HETATM 1179 FE4 SF4 A 79 0.745 3.758 6.110 1.00 0.00 FE HETATM 1180 S1 SF4 A 79 -0.348 2.703 7.584 1.00 0.00 S HETATM 1181 S2 SF4 A 79 1.659 5.501 7.020 1.00 0.00 S HETATM 1182 S3 SF4 A 79 2.394 2.375 5.585 1.00 0.00 S HETATM 1183 S4 SF4 A 79 2.828 2.943 9.064 1.00 0.00 S