USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 432 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 27 HIS : no HD1:sc= -0.172 X(o=0.19,f=0.16) USER MOD Set 1.2: A 59 SER OG : rot -21:sc= 0.177 USER MOD Set 1.3: A 61 THR OG1 : rot 54:sc= 0.184 USER MOD Set 2.1: A 32 THR OG1 : rot -9:sc= 0.939 USER MOD Set 2.2: A 35 HIS : no HE2:sc= 1.19 K(o=4.4,f=-4.7!) USER MOD Set 2.3: A 36 CYS SG : rot -11:sc= 2.25 USER MOD Single : A 25 SER OG : rot 45:sc= 0.0648 USER MOD Single : A 31 MET CE :methyl 163:sc= -0.088 (180deg=-0.452) USER MOD Single : A 33 CYS SG : rot 180:sc= -0.834 USER MOD Single : A 41 LYS NZ :NH3+ -112:sc= -0.438 (180deg=-2.03!) USER MOD Single : A 46 LYS NZ :NH3+ -174:sc= -0.0029 (180deg=-0.0683) USER MOD Single : A 47 THR OG1 : rot 92:sc= 1.15 USER MOD Single : A 54 HIS : no HE2:sc= 0.339 K(o=0.34,f=-1.3) USER MOD Single : A 68 SER OG : rot -31:sc= 0.268 USER MOD Single : A 72 HIS : no HD1:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 150:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N GLY A 23 4.899 7.236 8.503 1.00 0.00 N ATOM 12 CA GLY A 23 4.132 6.777 7.344 1.00 0.00 C ATOM 13 C GLY A 23 5.043 6.223 6.253 1.00 0.00 C ATOM 14 O GLY A 23 5.841 6.968 5.668 1.00 0.00 O ATOM 0 HA2 GLY A 23 3.426 6.007 7.656 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.545 7.604 6.944 1.00 0.00 H new ATOM 18 N LEU A 24 4.932 4.913 5.991 1.00 0.00 N ATOM 19 CA LEU A 24 5.754 4.195 5.002 1.00 0.00 C ATOM 20 C LEU A 24 5.150 4.328 3.590 1.00 0.00 C ATOM 21 O LEU A 24 4.095 3.756 3.301 1.00 0.00 O ATOM 22 CB LEU A 24 5.845 2.708 5.405 1.00 0.00 C ATOM 23 CG LEU A 24 6.390 2.411 6.836 1.00 0.00 C ATOM 24 CD1 LEU A 24 6.193 0.925 7.208 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.873 2.836 6.971 1.00 0.00 C ATOM 0 H LEU A 24 4.259 4.312 6.467 1.00 0.00 H new ATOM 0 HA LEU A 24 6.752 4.632 4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.851 2.269 5.320 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.482 2.197 4.683 1.00 0.00 H new ATOM 0 HG LEU A 24 5.813 3.008 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.582 0.746 8.210 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.131 0.681 7.182 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.727 0.297 6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.224 2.616 7.979 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.476 2.286 6.249 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.964 3.905 6.780 1.00 0.00 H new ATOM 37 N SER A 25 5.828 5.082 2.722 1.00 0.00 N ATOM 38 CA SER A 25 5.339 5.399 1.372 1.00 0.00 C ATOM 39 C SER A 25 5.814 4.360 0.325 1.00 0.00 C ATOM 40 O SER A 25 7.004 4.290 0.015 1.00 0.00 O ATOM 41 CB SER A 25 5.812 6.828 1.014 1.00 0.00 C ATOM 42 OG SER A 25 7.184 7.016 1.326 1.00 0.00 O ATOM 0 H SER A 25 6.737 5.494 2.934 1.00 0.00 H new ATOM 0 HA SER A 25 4.250 5.356 1.359 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.651 7.010 -0.049 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.211 7.558 1.557 1.00 0.00 H new ATOM 0 HG SER A 25 7.697 6.237 1.027 1.00 0.00 H new ATOM 48 N PHE A 26 4.869 3.558 -0.207 1.00 0.00 N ATOM 49 CA PHE A 26 5.139 2.548 -1.261 1.00 0.00 C ATOM 50 C PHE A 26 4.537 3.008 -2.595 1.00 0.00 C ATOM 51 O PHE A 26 3.321 3.115 -2.719 1.00 0.00 O ATOM 52 CB PHE A 26 4.546 1.171 -0.863 1.00 0.00 C ATOM 53 CG PHE A 26 5.194 0.571 0.384 1.00 0.00 C ATOM 54 CD1 PHE A 26 4.724 0.882 1.659 1.00 0.00 C ATOM 55 CD2 PHE A 26 6.294 -0.288 0.280 1.00 0.00 C ATOM 56 CE1 PHE A 26 5.324 0.359 2.781 1.00 0.00 C ATOM 57 CE2 PHE A 26 6.888 -0.812 1.408 1.00 0.00 C ATOM 58 CZ PHE A 26 6.403 -0.489 2.657 1.00 0.00 C ATOM 0 H PHE A 26 3.891 3.590 0.081 1.00 0.00 H new ATOM 0 HA PHE A 26 6.218 2.444 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.475 1.281 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.665 0.478 -1.695 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.877 1.543 1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.682 -0.543 -0.695 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.949 0.614 3.761 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.734 -1.476 1.313 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.869 -0.901 3.540 1.00 0.00 H new ATOM 68 N HIS A 27 5.401 3.275 -3.582 1.00 0.00 N ATOM 69 CA HIS A 27 4.976 3.692 -4.934 1.00 0.00 C ATOM 70 C HIS A 27 4.612 2.454 -5.770 1.00 0.00 C ATOM 71 O HIS A 27 5.308 1.446 -5.701 1.00 0.00 O ATOM 72 CB HIS A 27 6.110 4.478 -5.646 1.00 0.00 C ATOM 73 CG HIS A 27 6.483 5.785 -4.998 1.00 0.00 C ATOM 74 ND1 HIS A 27 6.660 6.953 -5.705 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.747 6.094 -3.705 1.00 0.00 C ATOM 76 CE1 HIS A 27 7.014 7.916 -4.877 1.00 0.00 C ATOM 77 NE2 HIS A 27 7.065 7.422 -3.660 1.00 0.00 N ATOM 0 H HIS A 27 6.413 3.210 -3.472 1.00 0.00 H new ATOM 0 HA HIS A 27 4.105 4.340 -4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.997 3.846 -5.691 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.806 4.673 -6.674 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.712 5.416 -2.865 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.226 8.939 -5.152 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.304 7.946 -2.818 1.00 0.00 H new ATOM 86 N VAL A 28 3.491 2.537 -6.506 1.00 0.00 N ATOM 87 CA VAL A 28 3.049 1.536 -7.501 1.00 0.00 C ATOM 88 C VAL A 28 2.483 2.314 -8.700 1.00 0.00 C ATOM 89 O VAL A 28 1.328 2.763 -8.669 1.00 0.00 O ATOM 90 CB VAL A 28 1.951 0.534 -6.933 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.463 -0.467 -8.019 1.00 0.00 C ATOM 92 CG2 VAL A 28 2.462 -0.231 -5.691 1.00 0.00 C ATOM 0 H VAL A 28 2.846 3.323 -6.425 1.00 0.00 H new ATOM 0 HA VAL A 28 3.900 0.916 -7.781 1.00 0.00 H new ATOM 0 HB VAL A 28 1.101 1.146 -6.631 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.714 -1.133 -7.590 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.024 0.084 -8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.308 -1.055 -8.378 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.684 -0.905 -5.333 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.347 -0.808 -5.958 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.716 0.480 -4.905 1.00 0.00 H new ATOM 102 N GLU A 29 3.312 2.512 -9.745 1.00 0.00 N ATOM 103 CA GLU A 29 2.930 3.321 -10.928 1.00 0.00 C ATOM 104 C GLU A 29 1.902 2.604 -11.838 1.00 0.00 C ATOM 105 O GLU A 29 1.387 3.206 -12.786 1.00 0.00 O ATOM 106 CB GLU A 29 4.197 3.813 -11.706 1.00 0.00 C ATOM 107 CG GLU A 29 5.244 2.737 -12.090 1.00 0.00 C ATOM 108 CD GLU A 29 4.824 1.813 -13.250 1.00 0.00 C ATOM 109 OE1 GLU A 29 4.887 2.248 -14.419 1.00 0.00 O ATOM 110 OE2 GLU A 29 4.428 0.657 -12.997 1.00 0.00 O ATOM 0 H GLU A 29 4.253 2.123 -9.797 1.00 0.00 H new ATOM 0 HA GLU A 29 2.415 4.209 -10.561 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.864 4.305 -12.620 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.695 4.570 -11.100 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.175 3.236 -12.360 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.453 2.124 -11.213 1.00 0.00 H new ATOM 117 N ASP A 30 1.597 1.328 -11.524 1.00 0.00 N ATOM 118 CA ASP A 30 0.583 0.532 -12.250 1.00 0.00 C ATOM 119 C ASP A 30 -0.816 0.731 -11.628 1.00 0.00 C ATOM 120 O ASP A 30 -1.836 0.464 -12.281 1.00 0.00 O ATOM 121 CB ASP A 30 0.986 -0.969 -12.239 1.00 0.00 C ATOM 122 CG ASP A 30 0.148 -1.837 -13.195 1.00 0.00 C ATOM 123 OD1 ASP A 30 0.393 -1.784 -14.421 1.00 0.00 O ATOM 124 OD2 ASP A 30 -0.771 -2.555 -12.735 1.00 0.00 O ATOM 0 H ASP A 30 2.045 0.820 -10.761 1.00 0.00 H new ATOM 0 HA ASP A 30 0.539 0.875 -13.284 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.038 -1.056 -12.510 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.884 -1.357 -11.225 1.00 0.00 H new ATOM 129 N MET A 31 -0.859 1.212 -10.364 1.00 0.00 N ATOM 130 CA MET A 31 -2.122 1.479 -9.648 1.00 0.00 C ATOM 131 C MET A 31 -2.853 2.671 -10.303 1.00 0.00 C ATOM 132 O MET A 31 -2.532 3.830 -10.030 1.00 0.00 O ATOM 133 CB MET A 31 -1.851 1.775 -8.139 1.00 0.00 C ATOM 134 CG MET A 31 -3.111 2.094 -7.297 1.00 0.00 C ATOM 135 SD MET A 31 -2.737 2.698 -5.632 1.00 0.00 S ATOM 136 CE MET A 31 -1.953 4.270 -5.979 1.00 0.00 C ATOM 0 H MET A 31 -0.024 1.424 -9.818 1.00 0.00 H new ATOM 0 HA MET A 31 -2.753 0.593 -9.713 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.348 0.913 -7.700 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.162 2.617 -8.068 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.707 2.842 -7.820 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.723 1.195 -7.219 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.944 4.879 -5.075 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.929 4.100 -6.312 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.508 4.789 -6.761 1.00 0.00 H new ATOM 146 N THR A 32 -3.825 2.385 -11.186 1.00 0.00 N ATOM 147 CA THR A 32 -4.597 3.435 -11.856 1.00 0.00 C ATOM 148 C THR A 32 -5.730 3.913 -10.935 1.00 0.00 C ATOM 149 O THR A 32 -6.793 3.294 -10.886 1.00 0.00 O ATOM 150 CB THR A 32 -5.163 2.925 -13.232 1.00 0.00 C ATOM 151 OG1 THR A 32 -5.841 1.666 -13.050 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.045 2.766 -14.289 1.00 0.00 C ATOM 0 H THR A 32 -4.091 1.436 -11.449 1.00 0.00 H new ATOM 0 HA THR A 32 -3.938 4.278 -12.066 1.00 0.00 H new ATOM 0 HB THR A 32 -5.866 3.674 -13.597 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.681 1.337 -12.141 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.477 2.412 -15.225 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.561 3.728 -14.454 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.308 2.045 -13.934 1.00 0.00 H new ATOM 160 N CYS A 33 -5.430 5.002 -10.176 1.00 0.00 N ATOM 161 CA CYS A 33 -6.378 5.746 -9.313 1.00 0.00 C ATOM 162 C CYS A 33 -7.346 4.811 -8.509 1.00 0.00 C ATOM 163 O CYS A 33 -6.913 3.754 -8.021 1.00 0.00 O ATOM 164 CB CYS A 33 -7.110 6.783 -10.193 1.00 0.00 C ATOM 165 SG CYS A 33 -5.997 7.888 -11.094 1.00 0.00 S ATOM 0 H CYS A 33 -4.489 5.396 -10.150 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.826 6.268 -8.532 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.743 6.257 -10.908 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.769 7.380 -9.563 1.00 0.00 H new ATOM 0 HG CYS A 33 -6.696 8.721 -11.806 1.00 0.00 H new ATOM 171 N GLY A 34 -8.648 5.195 -8.399 1.00 0.00 N ATOM 172 CA GLY A 34 -9.651 4.427 -7.651 1.00 0.00 C ATOM 173 C GLY A 34 -9.931 3.034 -8.208 1.00 0.00 C ATOM 174 O GLY A 34 -10.394 2.161 -7.463 1.00 0.00 O ATOM 0 H GLY A 34 -9.018 6.043 -8.828 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.319 4.330 -6.617 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.583 4.991 -7.635 1.00 0.00 H new ATOM 178 N HIS A 35 -9.626 2.826 -9.510 1.00 0.00 N ATOM 179 CA HIS A 35 -9.804 1.526 -10.196 1.00 0.00 C ATOM 180 C HIS A 35 -8.989 0.400 -9.520 1.00 0.00 C ATOM 181 O HIS A 35 -9.437 -0.746 -9.459 1.00 0.00 O ATOM 182 CB HIS A 35 -9.414 1.652 -11.696 1.00 0.00 C ATOM 183 CG HIS A 35 -9.315 0.338 -12.444 1.00 0.00 C ATOM 184 ND1 HIS A 35 -8.107 -0.261 -12.742 1.00 0.00 N ATOM 185 CD2 HIS A 35 -10.266 -0.507 -12.915 1.00 0.00 C ATOM 186 CE1 HIS A 35 -8.321 -1.403 -13.353 1.00 0.00 C ATOM 187 NE2 HIS A 35 -9.622 -1.581 -13.472 1.00 0.00 N ATOM 0 H HIS A 35 -9.249 3.556 -10.115 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.857 1.256 -10.121 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -10.149 2.283 -12.195 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.455 2.165 -11.765 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.189 0.125 -12.521 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.335 -0.360 -12.861 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.558 -2.084 -13.701 1.00 0.00 H new ATOM 196 N CYS A 36 -7.794 0.746 -9.021 1.00 0.00 N ATOM 197 CA CYS A 36 -6.883 -0.222 -8.376 1.00 0.00 C ATOM 198 C CYS A 36 -6.729 0.056 -6.867 1.00 0.00 C ATOM 199 O CYS A 36 -6.260 -0.815 -6.132 1.00 0.00 O ATOM 200 CB CYS A 36 -5.514 -0.177 -9.080 1.00 0.00 C ATOM 201 SG CYS A 36 -5.587 -0.497 -10.859 1.00 0.00 S ATOM 0 H CYS A 36 -7.429 1.698 -9.051 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.312 -1.219 -8.474 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.065 0.803 -8.916 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.855 -0.911 -8.616 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.770 -0.935 -11.173 1.00 0.00 H new ATOM 207 N ALA A 37 -7.163 1.259 -6.416 1.00 0.00 N ATOM 208 CA ALA A 37 -6.937 1.747 -5.036 1.00 0.00 C ATOM 209 C ALA A 37 -7.569 0.837 -3.962 1.00 0.00 C ATOM 210 O ALA A 37 -6.942 0.560 -2.943 1.00 0.00 O ATOM 211 CB ALA A 37 -7.442 3.186 -4.875 1.00 0.00 C ATOM 0 H ALA A 37 -7.679 1.917 -7.000 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.859 1.724 -4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.265 3.522 -3.853 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.911 3.838 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.510 3.223 -5.089 1.00 0.00 H new ATOM 217 N GLY A 38 -8.794 0.362 -4.219 1.00 0.00 N ATOM 218 CA GLY A 38 -9.555 -0.424 -3.237 1.00 0.00 C ATOM 219 C GLY A 38 -8.882 -1.741 -2.845 1.00 0.00 C ATOM 220 O GLY A 38 -8.742 -2.044 -1.655 1.00 0.00 O ATOM 0 H GLY A 38 -9.282 0.509 -5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.704 0.178 -2.341 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.543 -0.639 -3.644 1.00 0.00 H new ATOM 224 N VAL A 39 -8.452 -2.500 -3.861 1.00 0.00 N ATOM 225 CA VAL A 39 -7.830 -3.828 -3.682 1.00 0.00 C ATOM 226 C VAL A 39 -6.365 -3.724 -3.172 1.00 0.00 C ATOM 227 O VAL A 39 -5.958 -4.506 -2.302 1.00 0.00 O ATOM 228 CB VAL A 39 -7.917 -4.689 -5.010 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.341 -3.935 -6.233 1.00 0.00 C ATOM 230 CG2 VAL A 39 -7.243 -6.074 -4.837 1.00 0.00 C ATOM 0 H VAL A 39 -8.524 -2.213 -4.837 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.400 -4.345 -2.910 1.00 0.00 H new ATOM 0 HB VAL A 39 -8.976 -4.857 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.422 -4.564 -7.119 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.902 -3.013 -6.389 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -6.293 -3.696 -6.052 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.322 -6.636 -5.768 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.192 -5.938 -4.584 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.741 -6.623 -4.038 1.00 0.00 H new ATOM 240 N ILE A 40 -5.598 -2.740 -3.693 1.00 0.00 N ATOM 241 CA ILE A 40 -4.158 -2.577 -3.358 1.00 0.00 C ATOM 242 C ILE A 40 -3.973 -2.169 -1.879 1.00 0.00 C ATOM 243 O ILE A 40 -3.060 -2.655 -1.192 1.00 0.00 O ATOM 244 CB ILE A 40 -3.448 -1.541 -4.320 1.00 0.00 C ATOM 245 CG1 ILE A 40 -1.900 -1.594 -4.168 1.00 0.00 C ATOM 246 CG2 ILE A 40 -3.954 -0.096 -4.100 1.00 0.00 C ATOM 247 CD1 ILE A 40 -1.146 -0.664 -5.098 1.00 0.00 C ATOM 0 H ILE A 40 -5.950 -2.043 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.680 -3.545 -3.506 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.710 -1.835 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -1.640 -1.348 -3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.565 -2.616 -4.346 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.437 0.578 -4.783 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.026 -0.053 -4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -3.755 0.207 -3.072 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.075 -0.766 -4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.372 -0.922 -6.133 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.448 0.366 -4.907 1.00 0.00 H new ATOM 259 N LYS A 41 -4.873 -1.287 -1.400 1.00 0.00 N ATOM 260 CA LYS A 41 -4.902 -0.851 -0.004 1.00 0.00 C ATOM 261 C LYS A 41 -5.501 -1.960 0.863 1.00 0.00 C ATOM 262 O LYS A 41 -4.957 -2.273 1.916 1.00 0.00 O ATOM 263 CB LYS A 41 -5.745 0.432 0.164 1.00 0.00 C ATOM 264 CG LYS A 41 -5.247 1.675 -0.601 1.00 0.00 C ATOM 265 CD LYS A 41 -6.095 2.953 -0.320 1.00 0.00 C ATOM 266 CE LYS A 41 -7.619 2.792 -0.562 1.00 0.00 C ATOM 267 NZ LYS A 41 -8.329 2.100 0.558 1.00 0.00 N ATOM 0 H LYS A 41 -5.598 -0.861 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.879 -0.637 0.307 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -6.764 0.217 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -5.789 0.677 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.209 1.869 -0.329 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.262 1.465 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.936 3.256 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -5.725 3.762 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.062 3.777 -0.709 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.776 2.231 -1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.663 1.169 0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -7.676 1.975 1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.142 2.674 0.861 1.00 0.00 H new ATOM 281 N GLY A 42 -6.613 -2.553 0.360 1.00 0.00 N ATOM 282 CA GLY A 42 -7.391 -3.577 1.080 1.00 0.00 C ATOM 283 C GLY A 42 -6.577 -4.807 1.463 1.00 0.00 C ATOM 284 O GLY A 42 -6.853 -5.448 2.479 1.00 0.00 O ATOM 0 H GLY A 42 -6.992 -2.329 -0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.810 -3.134 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.231 -3.887 0.458 1.00 0.00 H new ATOM 288 N ALA A 43 -5.562 -5.121 0.640 1.00 0.00 N ATOM 289 CA ALA A 43 -4.573 -6.166 0.937 1.00 0.00 C ATOM 290 C ALA A 43 -3.896 -5.898 2.293 1.00 0.00 C ATOM 291 O ALA A 43 -3.886 -6.756 3.183 1.00 0.00 O ATOM 292 CB ALA A 43 -3.528 -6.217 -0.185 1.00 0.00 C ATOM 0 H ALA A 43 -5.406 -4.654 -0.253 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.079 -7.129 0.996 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.795 -6.992 0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.020 -6.442 -1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.025 -5.253 -0.258 1.00 0.00 H new ATOM 298 N ILE A 44 -3.385 -4.671 2.436 1.00 0.00 N ATOM 299 CA ILE A 44 -2.661 -4.214 3.634 1.00 0.00 C ATOM 300 C ILE A 44 -3.619 -4.005 4.833 1.00 0.00 C ATOM 301 O ILE A 44 -3.289 -4.374 5.962 1.00 0.00 O ATOM 302 CB ILE A 44 -1.882 -2.882 3.317 1.00 0.00 C ATOM 303 CG1 ILE A 44 -0.966 -3.061 2.051 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.068 -2.407 4.550 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.306 -1.785 1.548 1.00 0.00 C ATOM 0 H ILE A 44 -3.462 -3.954 1.714 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.948 -4.990 3.913 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.611 -2.104 3.090 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.187 -3.787 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.565 -3.484 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.540 -1.486 4.304 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.745 -2.226 5.385 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.347 -3.176 4.828 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.304 -2.011 0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.074 -1.061 1.277 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.325 -1.368 2.333 1.00 0.00 H new ATOM 317 N GLU A 45 -4.804 -3.438 4.559 1.00 0.00 N ATOM 318 CA GLU A 45 -5.802 -3.085 5.592 1.00 0.00 C ATOM 319 C GLU A 45 -6.330 -4.321 6.344 1.00 0.00 C ATOM 320 O GLU A 45 -6.364 -4.346 7.580 1.00 0.00 O ATOM 321 CB GLU A 45 -7.002 -2.341 4.938 1.00 0.00 C ATOM 322 CG GLU A 45 -6.677 -0.954 4.348 1.00 0.00 C ATOM 323 CD GLU A 45 -7.899 -0.250 3.719 1.00 0.00 C ATOM 324 OE1 GLU A 45 -8.665 0.401 4.462 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.088 -0.322 2.481 1.00 0.00 O ATOM 0 H GLU A 45 -5.103 -3.209 3.611 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.299 -2.441 6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.408 -2.969 4.145 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.787 -2.224 5.686 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.268 -0.320 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.901 -1.063 3.591 1.00 0.00 H new ATOM 332 N LYS A 46 -6.757 -5.327 5.569 1.00 0.00 N ATOM 333 CA LYS A 46 -7.398 -6.546 6.100 1.00 0.00 C ATOM 334 C LYS A 46 -6.370 -7.446 6.818 1.00 0.00 C ATOM 335 O LYS A 46 -6.717 -8.137 7.783 1.00 0.00 O ATOM 336 CB LYS A 46 -8.151 -7.313 4.964 1.00 0.00 C ATOM 337 CG LYS A 46 -9.549 -6.739 4.571 1.00 0.00 C ATOM 338 CD LYS A 46 -9.520 -5.264 4.097 1.00 0.00 C ATOM 339 CE LYS A 46 -10.899 -4.713 3.711 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.520 -5.484 2.605 1.00 0.00 N ATOM 0 H LYS A 46 -6.669 -5.322 4.553 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.138 -6.250 6.843 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.519 -7.321 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.279 -8.350 5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.972 -7.355 3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.217 -6.820 5.429 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.100 -4.645 4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.852 -5.180 3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.555 -4.737 4.581 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -10.801 -3.669 3.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.401 -5.018 2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.863 -5.526 1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -11.731 -6.449 2.930 1.00 0.00 H new ATOM 354 N THR A 47 -5.105 -7.420 6.352 1.00 0.00 N ATOM 355 CA THR A 47 -4.002 -8.167 6.985 1.00 0.00 C ATOM 356 C THR A 47 -3.541 -7.454 8.277 1.00 0.00 C ATOM 357 O THR A 47 -3.311 -8.091 9.310 1.00 0.00 O ATOM 358 CB THR A 47 -2.794 -8.329 5.997 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.246 -8.937 4.774 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.652 -9.181 6.587 1.00 0.00 C ATOM 0 H THR A 47 -4.822 -6.884 5.532 1.00 0.00 H new ATOM 0 HA THR A 47 -4.370 -9.160 7.242 1.00 0.00 H new ATOM 0 HB THR A 47 -2.400 -7.330 5.811 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.501 -8.238 4.136 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.844 -9.259 5.860 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.278 -8.709 7.496 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.026 -10.177 6.823 1.00 0.00 H new ATOM 368 N VAL A 48 -3.437 -6.115 8.208 1.00 0.00 N ATOM 369 CA VAL A 48 -2.884 -5.276 9.294 1.00 0.00 C ATOM 370 C VAL A 48 -3.909 -4.191 9.684 1.00 0.00 C ATOM 371 O VAL A 48 -3.967 -3.132 9.038 1.00 0.00 O ATOM 372 CB VAL A 48 -1.524 -4.591 8.866 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.878 -3.803 10.030 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.540 -5.619 8.282 1.00 0.00 C ATOM 0 H VAL A 48 -3.735 -5.578 7.394 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.681 -5.923 10.148 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.764 -3.871 8.084 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.053 -3.350 9.690 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.561 -3.022 10.364 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.670 -4.481 10.858 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.385 -5.117 7.998 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.323 -6.381 9.030 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.983 -6.088 7.404 1.00 0.00 H new ATOM 384 N PRO A 49 -4.780 -4.451 10.711 1.00 0.00 N ATOM 385 CA PRO A 49 -5.656 -3.414 11.289 1.00 0.00 C ATOM 386 C PRO A 49 -4.809 -2.362 12.043 1.00 0.00 C ATOM 387 O PRO A 49 -4.179 -2.682 13.059 1.00 0.00 O ATOM 388 CB PRO A 49 -6.600 -4.203 12.255 1.00 0.00 C ATOM 389 CG PRO A 49 -6.406 -5.655 11.901 1.00 0.00 C ATOM 390 CD PRO A 49 -4.996 -5.767 11.368 1.00 0.00 C ATOM 0 HA PRO A 49 -6.221 -2.860 10.539 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.343 -4.014 13.297 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.639 -3.901 12.123 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.545 -6.292 12.775 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -7.132 -5.975 11.154 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -4.275 -5.942 12.167 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.896 -6.592 10.662 1.00 0.00 H new ATOM 398 N GLY A 50 -4.783 -1.122 11.526 1.00 0.00 N ATOM 399 CA GLY A 50 -3.957 -0.046 12.090 1.00 0.00 C ATOM 400 C GLY A 50 -2.956 0.534 11.096 1.00 0.00 C ATOM 401 O GLY A 50 -2.313 1.542 11.399 1.00 0.00 O ATOM 0 H GLY A 50 -5.330 -0.841 10.712 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.608 0.752 12.447 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.417 -0.428 12.956 1.00 0.00 H new ATOM 405 N ALA A 51 -2.801 -0.107 9.912 1.00 0.00 N ATOM 406 CA ALA A 51 -2.027 0.484 8.802 1.00 0.00 C ATOM 407 C ALA A 51 -2.935 1.461 8.035 1.00 0.00 C ATOM 408 O ALA A 51 -3.833 1.035 7.293 1.00 0.00 O ATOM 409 CB ALA A 51 -1.478 -0.615 7.875 1.00 0.00 C ATOM 0 H ALA A 51 -3.198 -1.023 9.706 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.169 1.027 9.198 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.911 -0.157 7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.827 -1.279 8.444 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.307 -1.188 7.460 1.00 0.00 H new ATOM 415 N ALA A 52 -2.702 2.770 8.235 1.00 0.00 N ATOM 416 CA ALA A 52 -3.521 3.837 7.643 1.00 0.00 C ATOM 417 C ALA A 52 -3.061 4.108 6.204 1.00 0.00 C ATOM 418 O ALA A 52 -2.064 4.797 5.982 1.00 0.00 O ATOM 419 CB ALA A 52 -3.445 5.107 8.507 1.00 0.00 C ATOM 0 H ALA A 52 -1.937 3.117 8.814 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.563 3.519 7.612 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.056 5.890 8.058 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.815 4.888 9.509 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.410 5.444 8.568 1.00 0.00 H new ATOM 425 N VAL A 53 -3.812 3.579 5.240 1.00 0.00 N ATOM 426 CA VAL A 53 -3.428 3.572 3.817 1.00 0.00 C ATOM 427 C VAL A 53 -3.817 4.901 3.133 1.00 0.00 C ATOM 428 O VAL A 53 -4.910 5.437 3.364 1.00 0.00 O ATOM 429 CB VAL A 53 -4.107 2.363 3.081 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.547 1.004 3.577 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.646 2.415 3.242 1.00 0.00 C ATOM 0 H VAL A 53 -4.714 3.137 5.419 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.345 3.463 3.755 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.869 2.449 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.041 0.191 3.045 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.474 0.962 3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.732 0.903 4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.095 1.568 2.724 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.903 2.371 4.300 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.025 3.343 2.815 1.00 0.00 H new ATOM 441 N HIS A 54 -2.898 5.456 2.321 1.00 0.00 N ATOM 442 CA HIS A 54 -3.124 6.711 1.585 1.00 0.00 C ATOM 443 C HIS A 54 -2.654 6.517 0.141 1.00 0.00 C ATOM 444 O HIS A 54 -1.474 6.697 -0.142 1.00 0.00 O ATOM 445 CB HIS A 54 -2.321 7.868 2.259 1.00 0.00 C ATOM 446 CG HIS A 54 -2.701 8.165 3.694 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.112 7.537 4.776 1.00 0.00 N ATOM 448 CD2 HIS A 54 -3.604 9.030 4.220 1.00 0.00 C ATOM 449 CE1 HIS A 54 -2.632 8.007 5.893 1.00 0.00 C ATOM 450 NE2 HIS A 54 -3.540 8.912 5.585 1.00 0.00 N ATOM 0 H HIS A 54 -1.978 5.046 2.158 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.183 6.970 1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -1.260 7.621 2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.456 8.774 1.669 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -1.388 6.821 4.719 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -4.254 9.691 3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.360 7.702 6.893 1.00 0.00 H new ATOM 459 N ALA A 55 -3.581 6.162 -0.764 1.00 0.00 N ATOM 460 CA ALA A 55 -3.268 5.953 -2.193 1.00 0.00 C ATOM 461 C ALA A 55 -3.485 7.263 -2.956 1.00 0.00 C ATOM 462 O ALA A 55 -4.612 7.776 -2.990 1.00 0.00 O ATOM 463 CB ALA A 55 -4.138 4.827 -2.784 1.00 0.00 C ATOM 0 H ALA A 55 -4.563 6.012 -0.531 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.225 5.651 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.891 4.691 -3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.949 3.899 -2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.191 5.093 -2.690 1.00 0.00 H new ATOM 469 N ASP A 56 -2.404 7.807 -3.538 1.00 0.00 N ATOM 470 CA ASP A 56 -2.448 9.067 -4.295 1.00 0.00 C ATOM 471 C ASP A 56 -2.608 8.731 -5.792 1.00 0.00 C ATOM 472 O ASP A 56 -1.812 7.947 -6.310 1.00 0.00 O ATOM 473 CB ASP A 56 -1.148 9.889 -4.054 1.00 0.00 C ATOM 474 CG ASP A 56 -1.292 11.371 -4.448 1.00 0.00 C ATOM 475 OD1 ASP A 56 -1.240 11.691 -5.653 1.00 0.00 O ATOM 476 OD2 ASP A 56 -1.486 12.222 -3.550 1.00 0.00 O ATOM 0 H ASP A 56 -1.476 7.386 -3.497 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.291 9.672 -3.962 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -0.873 9.824 -3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.333 9.445 -4.625 1.00 0.00 H new ATOM 481 N PRO A 57 -3.654 9.275 -6.495 1.00 0.00 N ATOM 482 CA PRO A 57 -3.850 9.056 -7.954 1.00 0.00 C ATOM 483 C PRO A 57 -2.643 9.513 -8.806 1.00 0.00 C ATOM 484 O PRO A 57 -2.159 8.764 -9.656 1.00 0.00 O ATOM 485 CB PRO A 57 -5.126 9.888 -8.280 1.00 0.00 C ATOM 486 CG PRO A 57 -5.847 9.986 -6.971 1.00 0.00 C ATOM 487 CD PRO A 57 -4.758 10.093 -5.925 1.00 0.00 C ATOM 0 HA PRO A 57 -3.951 7.997 -8.193 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -4.870 10.874 -8.668 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.739 9.397 -9.036 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.503 10.856 -6.947 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.473 9.110 -6.800 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.452 11.127 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.088 9.707 -4.960 1.00 0.00 H new ATOM 495 N ALA A 58 -2.148 10.727 -8.532 1.00 0.00 N ATOM 496 CA ALA A 58 -1.097 11.374 -9.345 1.00 0.00 C ATOM 497 C ALA A 58 0.298 10.775 -9.063 1.00 0.00 C ATOM 498 O ALA A 58 0.998 10.341 -9.984 1.00 0.00 O ATOM 499 CB ALA A 58 -1.105 12.892 -9.090 1.00 0.00 C ATOM 0 H ALA A 58 -2.461 11.292 -7.743 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.316 11.186 -10.396 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -0.329 13.366 -9.691 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.077 13.302 -9.364 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.915 13.085 -8.034 1.00 0.00 H new ATOM 505 N SER A 59 0.670 10.748 -7.776 1.00 0.00 N ATOM 506 CA SER A 59 2.000 10.293 -7.311 1.00 0.00 C ATOM 507 C SER A 59 2.089 8.754 -7.250 1.00 0.00 C ATOM 508 O SER A 59 3.191 8.206 -7.081 1.00 0.00 O ATOM 509 CB SER A 59 2.301 10.908 -5.926 1.00 0.00 C ATOM 510 OG SER A 59 3.633 10.640 -5.493 1.00 0.00 O ATOM 0 H SER A 59 0.056 11.043 -7.017 1.00 0.00 H new ATOM 0 HA SER A 59 2.746 10.631 -8.030 1.00 0.00 H new ATOM 0 HB2 SER A 59 2.145 11.986 -5.968 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.597 10.512 -5.194 1.00 0.00 H new ATOM 0 HG SER A 59 3.985 9.865 -5.978 1.00 0.00 H new ATOM 516 N ARG A 60 0.916 8.077 -7.346 1.00 0.00 N ATOM 517 CA ARG A 60 0.803 6.599 -7.431 1.00 0.00 C ATOM 518 C ARG A 60 1.276 5.894 -6.137 1.00 0.00 C ATOM 519 O ARG A 60 1.589 4.706 -6.157 1.00 0.00 O ATOM 520 CB ARG A 60 1.572 6.067 -8.679 1.00 0.00 C ATOM 521 CG ARG A 60 1.024 6.529 -10.048 1.00 0.00 C ATOM 522 CD ARG A 60 -0.423 6.064 -10.302 1.00 0.00 C ATOM 523 NE ARG A 60 -0.818 6.195 -11.721 1.00 0.00 N ATOM 524 CZ ARG A 60 -2.046 6.496 -12.179 1.00 0.00 C ATOM 525 NH1 ARG A 60 -3.033 6.814 -11.349 1.00 0.00 N ATOM 526 NH2 ARG A 60 -2.273 6.481 -13.477 1.00 0.00 N ATOM 0 H ARG A 60 0.012 8.548 -7.367 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.254 6.359 -7.543 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.614 6.378 -8.601 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.562 4.977 -8.653 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.066 7.617 -10.102 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.668 6.146 -10.840 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.526 5.024 -9.994 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -1.103 6.649 -9.683 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.090 6.043 -12.419 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.867 6.833 -10.343 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.957 7.039 -11.718 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.521 6.243 -14.124 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -3.201 6.708 -13.835 1.00 0.00 H new ATOM 540 N THR A 61 1.250 6.609 -4.998 1.00 0.00 N ATOM 541 CA THR A 61 1.883 6.138 -3.745 1.00 0.00 C ATOM 542 C THR A 61 0.830 5.753 -2.680 1.00 0.00 C ATOM 543 O THR A 61 -0.037 6.558 -2.363 1.00 0.00 O ATOM 544 CB THR A 61 2.826 7.252 -3.178 1.00 0.00 C ATOM 545 OG1 THR A 61 3.767 7.651 -4.192 1.00 0.00 O ATOM 546 CG2 THR A 61 3.602 6.781 -1.934 1.00 0.00 C ATOM 0 H THR A 61 0.797 7.519 -4.916 1.00 0.00 H new ATOM 0 HA THR A 61 2.462 5.245 -3.979 1.00 0.00 H new ATOM 0 HB THR A 61 2.196 8.092 -2.885 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.283 7.915 -5.002 1.00 0.00 H new ATOM 0 HG21 THR A 61 4.242 7.588 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.898 6.503 -1.150 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.216 5.918 -2.193 1.00 0.00 H new ATOM 554 N VAL A 62 0.931 4.519 -2.138 1.00 0.00 N ATOM 555 CA VAL A 62 0.142 4.061 -0.975 1.00 0.00 C ATOM 556 C VAL A 62 1.012 4.200 0.299 1.00 0.00 C ATOM 557 O VAL A 62 1.954 3.427 0.502 1.00 0.00 O ATOM 558 CB VAL A 62 -0.332 2.559 -1.142 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.235 2.103 0.036 1.00 0.00 C ATOM 560 CG2 VAL A 62 -1.037 2.344 -2.505 1.00 0.00 C ATOM 0 H VAL A 62 1.567 3.808 -2.499 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.753 4.678 -0.897 1.00 0.00 H new ATOM 0 HB VAL A 62 0.561 1.934 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.538 1.067 -0.118 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.681 2.184 0.971 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.120 2.737 0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.352 1.304 -2.592 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.910 2.994 -2.570 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.346 2.583 -3.314 1.00 0.00 H new ATOM 570 N VAL A 63 0.708 5.220 1.126 1.00 0.00 N ATOM 571 CA VAL A 63 1.427 5.500 2.384 1.00 0.00 C ATOM 572 C VAL A 63 0.671 4.852 3.553 1.00 0.00 C ATOM 573 O VAL A 63 -0.491 5.190 3.785 1.00 0.00 O ATOM 574 CB VAL A 63 1.553 7.052 2.655 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.521 7.343 3.825 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.963 7.825 1.382 1.00 0.00 C ATOM 0 H VAL A 63 -0.049 5.877 0.938 1.00 0.00 H new ATOM 0 HA VAL A 63 2.432 5.087 2.294 1.00 0.00 H new ATOM 0 HB VAL A 63 0.565 7.409 2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.585 8.419 3.985 1.00 0.00 H new ATOM 0 HG12 VAL A 63 2.152 6.863 4.731 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.510 6.953 3.585 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.039 8.888 1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.928 7.460 1.030 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.212 7.673 0.606 1.00 0.00 H new ATOM 586 N VAL A 64 1.325 3.929 4.273 1.00 0.00 N ATOM 587 CA VAL A 64 0.738 3.233 5.431 1.00 0.00 C ATOM 588 C VAL A 64 1.293 3.822 6.757 1.00 0.00 C ATOM 589 O VAL A 64 2.477 3.674 7.088 1.00 0.00 O ATOM 590 CB VAL A 64 0.960 1.673 5.318 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.170 1.101 4.115 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.455 1.298 5.197 1.00 0.00 C ATOM 0 H VAL A 64 2.282 3.642 4.068 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.340 3.396 5.436 1.00 0.00 H new ATOM 0 HB VAL A 64 0.587 1.230 6.242 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.333 0.025 4.051 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.893 1.299 4.251 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.513 1.576 3.196 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.554 0.215 5.122 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.876 1.763 4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.991 1.651 6.078 1.00 0.00 H new ATOM 602 N GLY A 65 0.419 4.536 7.490 1.00 0.00 N ATOM 603 CA GLY A 65 0.785 5.212 8.732 1.00 0.00 C ATOM 604 C GLY A 65 0.500 4.362 9.960 1.00 0.00 C ATOM 605 O GLY A 65 -0.416 3.534 9.947 1.00 0.00 O ATOM 0 H GLY A 65 -0.560 4.656 7.231 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.845 5.465 8.706 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.235 6.150 8.807 1.00 0.00 H new ATOM 609 N GLY A 66 1.302 4.555 11.020 1.00 0.00 N ATOM 610 CA GLY A 66 1.121 3.841 12.291 1.00 0.00 C ATOM 611 C GLY A 66 2.013 2.610 12.402 1.00 0.00 C ATOM 612 O GLY A 66 2.347 2.184 13.510 1.00 0.00 O ATOM 0 H GLY A 66 2.088 5.205 11.019 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.337 4.518 13.118 1.00 0.00 H new ATOM 0 HA3 GLY A 66 0.078 3.540 12.389 1.00 0.00 H new ATOM 616 N VAL A 67 2.405 2.052 11.244 1.00 0.00 N ATOM 617 CA VAL A 67 3.300 0.876 11.153 1.00 0.00 C ATOM 618 C VAL A 67 4.720 1.330 10.758 1.00 0.00 C ATOM 619 O VAL A 67 4.885 2.330 10.044 1.00 0.00 O ATOM 620 CB VAL A 67 2.743 -0.183 10.127 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.396 -0.764 10.622 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.598 0.418 8.709 1.00 0.00 C ATOM 0 H VAL A 67 2.109 2.405 10.334 1.00 0.00 H new ATOM 0 HA VAL A 67 3.343 0.395 12.130 1.00 0.00 H new ATOM 0 HB VAL A 67 3.467 -0.995 10.063 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.027 -1.493 9.901 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.542 -1.250 11.587 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.669 0.041 10.728 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.212 -0.342 8.030 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.908 1.262 8.740 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.572 0.758 8.357 1.00 0.00 H new ATOM 632 N SER A 68 5.739 0.594 11.234 1.00 0.00 N ATOM 633 CA SER A 68 7.169 0.960 11.049 1.00 0.00 C ATOM 634 C SER A 68 7.947 -0.178 10.349 1.00 0.00 C ATOM 635 O SER A 68 9.154 -0.064 10.101 1.00 0.00 O ATOM 636 CB SER A 68 7.790 1.298 12.432 1.00 0.00 C ATOM 637 OG SER A 68 9.113 1.800 12.315 1.00 0.00 O ATOM 0 H SER A 68 5.604 -0.271 11.758 1.00 0.00 H new ATOM 0 HA SER A 68 7.236 1.837 10.405 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.167 2.035 12.939 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.796 0.403 13.055 1.00 0.00 H new ATOM 0 HG SER A 68 9.547 1.398 11.534 1.00 0.00 H new ATOM 643 N ASP A 69 7.238 -1.262 10.007 1.00 0.00 N ATOM 644 CA ASP A 69 7.820 -2.491 9.435 1.00 0.00 C ATOM 645 C ASP A 69 7.570 -2.545 7.913 1.00 0.00 C ATOM 646 O ASP A 69 6.611 -3.162 7.423 1.00 0.00 O ATOM 647 CB ASP A 69 7.276 -3.738 10.196 1.00 0.00 C ATOM 648 CG ASP A 69 5.739 -3.768 10.343 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.169 -2.894 11.044 1.00 0.00 O ATOM 650 OD2 ASP A 69 5.095 -4.663 9.777 1.00 0.00 O ATOM 0 H ASP A 69 6.226 -1.314 10.121 1.00 0.00 H new ATOM 0 HA ASP A 69 8.902 -2.489 9.567 1.00 0.00 H new ATOM 0 HB2 ASP A 69 7.597 -4.638 9.672 1.00 0.00 H new ATOM 0 HB3 ASP A 69 7.726 -3.769 11.189 1.00 0.00 H new ATOM 655 N ALA A 70 8.468 -1.857 7.178 1.00 0.00 N ATOM 656 CA ALA A 70 8.349 -1.638 5.725 1.00 0.00 C ATOM 657 C ALA A 70 8.438 -2.942 4.917 1.00 0.00 C ATOM 658 O ALA A 70 7.734 -3.097 3.918 1.00 0.00 O ATOM 659 CB ALA A 70 9.414 -0.632 5.259 1.00 0.00 C ATOM 0 H ALA A 70 9.304 -1.434 7.582 1.00 0.00 H new ATOM 0 HA ALA A 70 7.356 -1.229 5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.320 -0.475 4.184 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.271 0.316 5.778 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.407 -1.023 5.483 1.00 0.00 H new ATOM 665 N ALA A 71 9.295 -3.876 5.372 1.00 0.00 N ATOM 666 CA ALA A 71 9.527 -5.159 4.682 1.00 0.00 C ATOM 667 C ALA A 71 8.256 -6.017 4.686 1.00 0.00 C ATOM 668 O ALA A 71 7.886 -6.566 3.651 1.00 0.00 O ATOM 669 CB ALA A 71 10.708 -5.915 5.314 1.00 0.00 C ATOM 0 H ALA A 71 9.844 -3.763 6.224 1.00 0.00 H new ATOM 0 HA ALA A 71 9.784 -4.946 3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.860 -6.858 4.788 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.610 -5.308 5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.492 -6.115 6.363 1.00 0.00 H new ATOM 675 N HIS A 72 7.574 -6.083 5.858 1.00 0.00 N ATOM 676 CA HIS A 72 6.318 -6.854 6.022 1.00 0.00 C ATOM 677 C HIS A 72 5.218 -6.308 5.108 1.00 0.00 C ATOM 678 O HIS A 72 4.588 -7.079 4.386 1.00 0.00 O ATOM 679 CB HIS A 72 5.815 -6.859 7.488 1.00 0.00 C ATOM 680 CG HIS A 72 6.572 -7.769 8.416 1.00 0.00 C ATOM 681 ND1 HIS A 72 6.266 -9.105 8.559 1.00 0.00 N ATOM 682 CD2 HIS A 72 7.598 -7.531 9.266 1.00 0.00 C ATOM 683 CE1 HIS A 72 7.061 -9.643 9.455 1.00 0.00 C ATOM 684 NE2 HIS A 72 7.881 -8.711 9.907 1.00 0.00 N ATOM 0 H HIS A 72 7.877 -5.607 6.708 1.00 0.00 H new ATOM 0 HA HIS A 72 6.549 -7.882 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.867 -5.842 7.878 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.765 -7.150 7.495 1.00 0.00 H new ATOM 0 HD2 HIS A 72 8.101 -6.587 9.413 1.00 0.00 H new ATOM 0 HE1 HIS A 72 7.047 -10.676 9.770 1.00 0.00 H new ATOM 0 HE2 HIS A 72 8.604 -8.846 10.614 1.00 0.00 H new ATOM 693 N ILE A 73 5.016 -4.973 5.141 1.00 0.00 N ATOM 694 CA ILE A 73 3.983 -4.298 4.318 1.00 0.00 C ATOM 695 C ILE A 73 4.247 -4.550 2.818 1.00 0.00 C ATOM 696 O ILE A 73 3.309 -4.805 2.051 1.00 0.00 O ATOM 697 CB ILE A 73 3.920 -2.749 4.594 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.621 -2.444 6.103 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.881 -2.054 3.664 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.255 -2.905 6.606 1.00 0.00 C ATOM 0 H ILE A 73 5.555 -4.338 5.730 1.00 0.00 H new ATOM 0 HA ILE A 73 3.020 -4.723 4.599 1.00 0.00 H new ATOM 0 HB ILE A 73 4.903 -2.337 4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.392 -2.917 6.711 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.704 -1.369 6.262 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.859 -0.985 3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 73 3.163 -2.211 2.623 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.893 -2.479 3.840 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.149 -2.646 7.660 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.471 -2.413 6.031 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.169 -3.985 6.487 1.00 0.00 H new ATOM 712 N ALA A 74 5.542 -4.505 2.434 1.00 0.00 N ATOM 713 CA ALA A 74 5.996 -4.754 1.053 1.00 0.00 C ATOM 714 C ALA A 74 5.669 -6.196 0.612 1.00 0.00 C ATOM 715 O ALA A 74 5.309 -6.423 -0.543 1.00 0.00 O ATOM 716 CB ALA A 74 7.504 -4.473 0.915 1.00 0.00 C ATOM 0 H ALA A 74 6.303 -4.294 3.079 1.00 0.00 H new ATOM 0 HA ALA A 74 5.458 -4.071 0.396 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.817 -4.663 -0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.705 -3.432 1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.059 -5.125 1.590 1.00 0.00 H new ATOM 722 N GLU A 75 5.771 -7.146 1.565 1.00 0.00 N ATOM 723 CA GLU A 75 5.455 -8.570 1.328 1.00 0.00 C ATOM 724 C GLU A 75 3.949 -8.781 1.109 1.00 0.00 C ATOM 725 O GLU A 75 3.553 -9.612 0.295 1.00 0.00 O ATOM 726 CB GLU A 75 5.957 -9.455 2.507 1.00 0.00 C ATOM 727 CG GLU A 75 7.488 -9.512 2.655 1.00 0.00 C ATOM 728 CD GLU A 75 8.196 -9.986 1.374 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.251 -11.210 1.126 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.699 -9.143 0.603 1.00 0.00 O ATOM 0 H GLU A 75 6.074 -6.948 2.519 1.00 0.00 H new ATOM 0 HA GLU A 75 5.976 -8.873 0.419 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.529 -9.078 3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.580 -10.468 2.370 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.859 -8.523 2.924 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.744 -10.183 3.475 1.00 0.00 H new ATOM 737 N ILE A 76 3.131 -8.006 1.829 1.00 0.00 N ATOM 738 CA ILE A 76 1.657 -8.096 1.765 1.00 0.00 C ATOM 739 C ILE A 76 1.144 -7.613 0.395 1.00 0.00 C ATOM 740 O ILE A 76 0.405 -8.331 -0.290 1.00 0.00 O ATOM 741 CB ILE A 76 1.000 -7.241 2.911 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.496 -7.725 4.309 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.550 -7.266 2.834 1.00 0.00 C ATOM 744 CD1 ILE A 76 1.157 -6.789 5.450 1.00 0.00 C ATOM 0 H ILE A 76 3.468 -7.294 2.477 1.00 0.00 H new ATOM 0 HA ILE A 76 1.376 -9.141 1.899 1.00 0.00 H new ATOM 0 HB ILE A 76 1.313 -6.206 2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 76 1.062 -8.703 4.516 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.577 -7.857 4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -0.964 -6.664 3.643 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -0.873 -6.859 1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -0.903 -8.293 2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.538 -7.201 6.384 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.613 -5.816 5.270 1.00 0.00 H new ATOM 0 HD13 ILE A 76 0.075 -6.675 5.518 1.00 0.00 H new ATOM 756 N ILE A 77 1.567 -6.396 0.017 1.00 0.00 N ATOM 757 CA ILE A 77 1.110 -5.725 -1.215 1.00 0.00 C ATOM 758 C ILE A 77 1.588 -6.482 -2.481 1.00 0.00 C ATOM 759 O ILE A 77 0.844 -6.581 -3.468 1.00 0.00 O ATOM 760 CB ILE A 77 1.556 -4.206 -1.221 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.990 -3.428 -2.454 1.00 0.00 C ATOM 762 CG2 ILE A 77 3.096 -4.055 -1.137 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.350 -1.946 -2.476 1.00 0.00 C ATOM 0 H ILE A 77 2.236 -5.847 0.556 1.00 0.00 H new ATOM 0 HA ILE A 77 0.020 -5.745 -1.233 1.00 0.00 H new ATOM 0 HB ILE A 77 1.126 -3.759 -0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.362 -3.895 -3.366 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.095 -3.527 -2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.359 -2.997 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.457 -4.513 -0.216 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.557 -4.549 -1.992 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.920 -1.480 -3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.954 -1.462 -1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.434 -1.835 -2.498 1.00 0.00 H new ATOM 775 N THR A 78 2.811 -7.063 -2.428 1.00 0.00 N ATOM 776 CA THR A 78 3.368 -7.845 -3.553 1.00 0.00 C ATOM 777 C THR A 78 2.695 -9.232 -3.646 1.00 0.00 C ATOM 778 O THR A 78 2.569 -9.787 -4.741 1.00 0.00 O ATOM 779 CB THR A 78 4.935 -7.988 -3.481 1.00 0.00 C ATOM 780 OG1 THR A 78 5.443 -8.406 -4.754 1.00 0.00 O ATOM 781 CG2 THR A 78 5.419 -8.987 -2.417 1.00 0.00 C ATOM 0 H THR A 78 3.428 -7.004 -1.618 1.00 0.00 H new ATOM 0 HA THR A 78 3.146 -7.285 -4.461 1.00 0.00 H new ATOM 0 HB THR A 78 5.312 -7.004 -3.201 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.418 -8.492 -4.705 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.508 -9.031 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 78 5.078 -8.664 -1.433 1.00 0.00 H new ATOM 0 HG23 THR A 78 5.014 -9.975 -2.635 1.00 0.00 H new ATOM 789 N ALA A 79 2.256 -9.775 -2.482 1.00 0.00 N ATOM 790 CA ALA A 79 1.511 -11.055 -2.409 1.00 0.00 C ATOM 791 C ALA A 79 0.066 -10.880 -2.910 1.00 0.00 C ATOM 792 O ALA A 79 -0.596 -11.861 -3.263 1.00 0.00 O ATOM 793 CB ALA A 79 1.528 -11.610 -0.975 1.00 0.00 C ATOM 0 H ALA A 79 2.408 -9.339 -1.573 1.00 0.00 H new ATOM 0 HA ALA A 79 2.008 -11.774 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.976 -12.549 -0.942 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.558 -11.783 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 79 1.062 -10.891 -0.301 1.00 0.00 H new ATOM 799 N ALA A 80 -0.407 -9.616 -2.925 1.00 0.00 N ATOM 800 CA ALA A 80 -1.701 -9.234 -3.514 1.00 0.00 C ATOM 801 C ALA A 80 -1.618 -9.148 -5.052 1.00 0.00 C ATOM 802 O ALA A 80 -2.646 -9.010 -5.717 1.00 0.00 O ATOM 803 CB ALA A 80 -2.157 -7.895 -2.931 1.00 0.00 C ATOM 0 H ALA A 80 0.104 -8.829 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.430 -10.005 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.115 -7.615 -3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.265 -7.987 -1.850 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.416 -7.128 -3.158 1.00 0.00 H new ATOM 809 N GLY A 81 -0.387 -9.223 -5.594 1.00 0.00 N ATOM 810 CA GLY A 81 -0.143 -9.171 -7.037 1.00 0.00 C ATOM 811 C GLY A 81 0.367 -7.813 -7.505 1.00 0.00 C ATOM 812 O GLY A 81 0.804 -7.686 -8.651 1.00 0.00 O ATOM 0 H GLY A 81 0.462 -9.321 -5.038 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.583 -9.938 -7.305 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.067 -9.408 -7.565 1.00 0.00 H new ATOM 816 N TYR A 82 0.303 -6.793 -6.624 1.00 0.00 N ATOM 817 CA TYR A 82 0.779 -5.427 -6.924 1.00 0.00 C ATOM 818 C TYR A 82 2.236 -5.262 -6.470 1.00 0.00 C ATOM 819 O TYR A 82 2.504 -5.172 -5.269 1.00 0.00 O ATOM 820 CB TYR A 82 -0.124 -4.376 -6.225 1.00 0.00 C ATOM 821 CG TYR A 82 -1.501 -4.193 -6.883 1.00 0.00 C ATOM 822 CD1 TYR A 82 -1.668 -3.290 -7.939 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.625 -4.915 -6.464 1.00 0.00 C ATOM 824 CE1 TYR A 82 -2.892 -3.109 -8.544 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.853 -4.734 -7.069 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.981 -3.832 -8.112 1.00 0.00 C ATOM 827 OH TYR A 82 -5.201 -3.655 -8.725 1.00 0.00 O ATOM 0 H TYR A 82 -0.080 -6.894 -5.684 1.00 0.00 H new ATOM 0 HA TYR A 82 0.728 -5.268 -8.001 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.267 -4.670 -5.185 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.393 -3.417 -6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -0.818 -2.722 -8.287 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.530 -5.624 -5.655 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -2.997 -2.403 -9.354 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.712 -5.294 -6.730 1.00 0.00 H new ATOM 0 HH TYR A 82 -5.713 -4.490 -8.682 1.00 0.00 H new ATOM 837 N THR A 83 3.169 -5.240 -7.437 1.00 0.00 N ATOM 838 CA THR A 83 4.595 -5.007 -7.172 1.00 0.00 C ATOM 839 C THR A 83 4.808 -3.539 -6.717 1.00 0.00 C ATOM 840 O THR A 83 4.478 -2.617 -7.483 1.00 0.00 O ATOM 841 CB THR A 83 5.456 -5.301 -8.452 1.00 0.00 C ATOM 842 OG1 THR A 83 5.237 -6.655 -8.881 1.00 0.00 O ATOM 843 CG2 THR A 83 6.964 -5.081 -8.221 1.00 0.00 C ATOM 0 H THR A 83 2.954 -5.383 -8.424 1.00 0.00 H new ATOM 0 HA THR A 83 4.916 -5.684 -6.380 1.00 0.00 H new ATOM 0 HB THR A 83 5.136 -4.596 -9.219 1.00 0.00 H new ATOM 0 HG1 THR A 83 5.774 -6.836 -9.681 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.508 -5.299 -9.140 1.00 0.00 H new ATOM 0 HG22 THR A 83 7.140 -4.045 -7.932 1.00 0.00 H new ATOM 0 HG23 THR A 83 7.311 -5.743 -7.428 1.00 0.00 H new ATOM 851 N PRO A 84 5.304 -3.289 -5.452 1.00 0.00 N ATOM 852 CA PRO A 84 5.643 -1.929 -4.989 1.00 0.00 C ATOM 853 C PRO A 84 6.856 -1.352 -5.762 1.00 0.00 C ATOM 854 O PRO A 84 8.011 -1.515 -5.365 1.00 0.00 O ATOM 855 CB PRO A 84 5.911 -2.104 -3.468 1.00 0.00 C ATOM 856 CG PRO A 84 6.310 -3.544 -3.321 1.00 0.00 C ATOM 857 CD PRO A 84 5.527 -4.300 -4.380 1.00 0.00 C ATOM 0 HA PRO A 84 4.849 -1.205 -5.171 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.701 -1.436 -3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.022 -1.876 -2.879 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.383 -3.669 -3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 84 6.076 -3.915 -2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.085 -5.160 -4.752 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.584 -4.678 -3.985 1.00 0.00 H new ATOM 865 N GLU A 85 6.550 -0.716 -6.903 1.00 0.00 N ATOM 866 CA GLU A 85 7.530 -0.075 -7.792 1.00 0.00 C ATOM 867 C GLU A 85 6.828 1.076 -8.558 1.00 0.00 C ATOM 868 O GLU A 85 7.038 2.258 -8.215 1.00 0.00 O ATOM 869 CB GLU A 85 8.147 -1.127 -8.769 1.00 0.00 C ATOM 870 CG GLU A 85 9.202 -0.572 -9.761 1.00 0.00 C ATOM 871 CD GLU A 85 10.400 0.110 -9.071 1.00 0.00 C ATOM 872 OE1 GLU A 85 11.280 -0.603 -8.554 1.00 0.00 O ATOM 873 OE2 GLU A 85 10.461 1.361 -9.028 1.00 0.00 O ATOM 874 OXT GLU A 85 6.029 0.785 -9.464 1.00 0.00 O ATOM 0 H GLU A 85 5.591 -0.631 -7.241 1.00 0.00 H new ATOM 0 HA GLU A 85 8.351 0.341 -7.209 1.00 0.00 H new ATOM 0 HB2 GLU A 85 8.608 -1.919 -8.179 1.00 0.00 H new ATOM 0 HB3 GLU A 85 7.340 -1.584 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU A 85 9.568 -1.389 -10.383 1.00 0.00 H new ATOM 0 HG3 GLU A 85 8.721 0.145 -10.427 1.00 0.00 H new