USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 344 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 32 ASN : amide:sc= -0.897 K(o=-0.77,f=-12!) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 163:sc= 0.124 (180deg=-1.02) USER MOD Set 2.1: A 22 SER OG : rot 159:sc= -0.09 USER MOD Set 2.2: A 25 THR OG1 : rot -26:sc= -0.877 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00628 USER MOD Single : A 12 MET CE :methyl -106:sc= -0.0364 (180deg=-2.67!) USER MOD Single : A 13 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.152) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -162:sc= -0.0889 (180deg=-0.711) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -53:sc= 0.606 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.626 F(o=-2.7!,f=-0.63) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= -0.0537 (180deg=-0.49) USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 10 4.823 -11.925 -11.938 1.00 0.00 N ATOM 12 CA ALA A 10 3.543 -11.673 -11.276 1.00 0.00 C ATOM 13 C ALA A 10 2.661 -12.916 -11.338 1.00 0.00 C ATOM 14 O ALA A 10 2.955 -13.863 -12.067 1.00 0.00 O ATOM 15 CB ALA A 10 2.826 -10.504 -11.958 1.00 0.00 C ATOM 0 HA ALA A 10 3.734 -11.424 -10.232 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.874 -10.321 -11.461 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.446 -9.610 -11.894 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.647 -10.748 -13.005 1.00 0.00 H new ATOM 21 N THR A 11 1.575 -12.908 -10.565 1.00 0.00 N ATOM 22 CA THR A 11 0.650 -14.036 -10.533 1.00 0.00 C ATOM 23 C THR A 11 -0.784 -13.538 -10.383 1.00 0.00 C ATOM 24 O THR A 11 -1.029 -12.498 -9.771 1.00 0.00 O ATOM 25 CB THR A 11 1.002 -14.956 -9.359 1.00 0.00 C ATOM 26 OG1 THR A 11 2.372 -15.321 -9.444 1.00 0.00 O ATOM 27 CG2 THR A 11 0.135 -16.213 -9.405 1.00 0.00 C ATOM 0 H THR A 11 1.316 -12.133 -9.954 1.00 0.00 H new ATOM 0 HA THR A 11 0.735 -14.590 -11.468 1.00 0.00 H new ATOM 0 HB THR A 11 0.819 -14.431 -8.422 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.601 -15.908 -8.694 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.391 -16.862 -8.568 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.916 -15.933 -9.339 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.311 -16.742 -10.341 1.00 0.00 H new ATOM 35 N MET A 12 -1.728 -14.283 -10.950 1.00 0.00 N ATOM 36 CA MET A 12 -3.136 -13.901 -10.879 1.00 0.00 C ATOM 37 C MET A 12 -3.525 -13.543 -9.451 1.00 0.00 C ATOM 38 O MET A 12 -4.410 -12.715 -9.228 1.00 0.00 O ATOM 39 CB MET A 12 -4.010 -15.058 -11.368 1.00 0.00 C ATOM 40 CG MET A 12 -5.444 -14.567 -11.573 1.00 0.00 C ATOM 41 SD MET A 12 -5.506 -13.458 -13.002 1.00 0.00 S ATOM 42 CE MET A 12 -7.308 -13.322 -13.110 1.00 0.00 C ATOM 0 H MET A 12 -1.547 -15.148 -11.460 1.00 0.00 H new ATOM 0 HA MET A 12 -3.289 -13.029 -11.514 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.614 -15.456 -12.302 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.994 -15.871 -10.642 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.111 -15.415 -11.729 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.792 -14.047 -10.681 1.00 0.00 H new ATOM 0 HE1 MET A 12 -7.666 -13.903 -13.960 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.757 -13.704 -12.193 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.587 -12.277 -13.242 1.00 0.00 H new ATOM 52 N LYS A 13 -2.863 -14.167 -8.486 1.00 0.00 N ATOM 53 CA LYS A 13 -3.152 -13.906 -7.082 1.00 0.00 C ATOM 54 C LYS A 13 -2.588 -12.554 -6.658 1.00 0.00 C ATOM 55 O LYS A 13 -3.241 -11.801 -5.936 1.00 0.00 O ATOM 56 CB LYS A 13 -2.551 -15.010 -6.210 1.00 0.00 C ATOM 57 CG LYS A 13 -3.376 -16.290 -6.364 1.00 0.00 C ATOM 58 CD LYS A 13 -2.692 -17.433 -5.611 1.00 0.00 C ATOM 59 CE LYS A 13 -3.474 -18.730 -5.830 1.00 0.00 C ATOM 60 NZ LYS A 13 -3.224 -19.233 -7.210 1.00 0.00 N ATOM 0 H LYS A 13 -2.126 -14.854 -8.648 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.234 -13.890 -6.952 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.517 -15.194 -6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.538 -14.697 -5.166 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.382 -16.135 -5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.478 -16.545 -7.419 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.667 -17.551 -5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.641 -17.202 -4.547 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.170 -19.478 -5.098 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.540 -18.554 -5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.568 -20.211 -7.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.726 -18.632 -7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.204 -19.207 -7.409 1.00 0.00 H new ATOM 74 N ASP A 14 -1.373 -12.250 -7.104 1.00 0.00 N ATOM 75 CA ASP A 14 -0.742 -10.988 -6.751 1.00 0.00 C ATOM 76 C ASP A 14 -1.556 -9.817 -7.279 1.00 0.00 C ATOM 77 O ASP A 14 -1.628 -8.762 -6.648 1.00 0.00 O ATOM 78 CB ASP A 14 0.674 -10.932 -7.327 1.00 0.00 C ATOM 79 CG ASP A 14 1.565 -11.947 -6.620 1.00 0.00 C ATOM 80 OD1 ASP A 14 1.215 -12.351 -5.523 1.00 0.00 O ATOM 81 OD2 ASP A 14 2.585 -12.306 -7.186 1.00 0.00 O ATOM 0 H ASP A 14 -0.812 -12.855 -7.704 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.693 -10.919 -5.664 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.649 -11.141 -8.397 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.085 -9.929 -7.207 1.00 0.00 H new ATOM 86 N VAL A 15 -2.169 -10.007 -8.439 1.00 0.00 N ATOM 87 CA VAL A 15 -2.977 -8.959 -9.044 1.00 0.00 C ATOM 88 C VAL A 15 -4.154 -8.607 -8.135 1.00 0.00 C ATOM 89 O VAL A 15 -4.501 -7.438 -7.979 1.00 0.00 O ATOM 90 CB VAL A 15 -3.482 -9.429 -10.415 1.00 0.00 C ATOM 91 CG1 VAL A 15 -4.559 -8.476 -10.942 1.00 0.00 C ATOM 92 CG2 VAL A 15 -2.312 -9.459 -11.402 1.00 0.00 C ATOM 0 H VAL A 15 -2.123 -10.872 -8.977 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.367 -8.066 -9.176 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.910 -10.426 -10.310 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.907 -8.823 -11.915 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.396 -8.452 -10.245 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.141 -7.474 -11.042 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.667 -9.792 -12.377 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.887 -8.459 -11.493 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.548 -10.147 -11.040 1.00 0.00 H new ATOM 102 N ALA A 16 -4.759 -9.629 -7.538 1.00 0.00 N ATOM 103 CA ALA A 16 -5.893 -9.412 -6.645 1.00 0.00 C ATOM 104 C ALA A 16 -5.537 -8.390 -5.573 1.00 0.00 C ATOM 105 O ALA A 16 -6.340 -7.522 -5.235 1.00 0.00 O ATOM 106 CB ALA A 16 -6.302 -10.726 -5.978 1.00 0.00 C ATOM 0 H ALA A 16 -4.487 -10.605 -7.654 1.00 0.00 H new ATOM 0 HA ALA A 16 -6.726 -9.034 -7.237 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.149 -10.549 -5.315 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.585 -11.450 -6.743 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.464 -11.117 -5.401 1.00 0.00 H new ATOM 112 N LEU A 17 -4.326 -8.503 -5.039 1.00 0.00 N ATOM 113 CA LEU A 17 -3.870 -7.585 -4.003 1.00 0.00 C ATOM 114 C LEU A 17 -3.878 -6.150 -4.525 1.00 0.00 C ATOM 115 O LEU A 17 -4.297 -5.228 -3.825 1.00 0.00 O ATOM 116 CB LEU A 17 -2.456 -7.971 -3.555 1.00 0.00 C ATOM 117 CG LEU A 17 -1.989 -7.064 -2.406 1.00 0.00 C ATOM 118 CD1 LEU A 17 -2.882 -7.264 -1.166 1.00 0.00 C ATOM 119 CD2 LEU A 17 -0.539 -7.425 -2.057 1.00 0.00 C ATOM 0 H LEU A 17 -3.647 -9.216 -5.304 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.547 -7.650 -3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.442 -9.012 -3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.767 -7.888 -4.395 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.056 -6.021 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.538 -6.614 -0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.913 -7.016 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.827 -8.303 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.192 -6.790 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.488 -8.470 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.094 -7.273 -2.931 1.00 0.00 H new ATOM 131 N LYS A 18 -3.411 -5.970 -5.755 1.00 0.00 N ATOM 132 CA LYS A 18 -3.365 -4.644 -6.360 1.00 0.00 C ATOM 133 C LYS A 18 -4.772 -4.080 -6.535 1.00 0.00 C ATOM 134 O LYS A 18 -4.983 -2.872 -6.434 1.00 0.00 O ATOM 135 CB LYS A 18 -2.670 -4.715 -7.722 1.00 0.00 C ATOM 136 CG LYS A 18 -2.580 -3.308 -8.325 1.00 0.00 C ATOM 137 CD LYS A 18 -1.567 -3.306 -9.473 1.00 0.00 C ATOM 138 CE LYS A 18 -1.978 -4.340 -10.526 1.00 0.00 C ATOM 139 NZ LYS A 18 -1.252 -4.066 -11.798 1.00 0.00 N ATOM 0 H LYS A 18 -3.061 -6.721 -6.350 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.804 -3.985 -5.697 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.672 -5.139 -7.611 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.224 -5.374 -8.391 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.558 -2.994 -8.689 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.280 -2.592 -7.560 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.515 -2.315 -9.923 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.572 -3.536 -9.093 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.749 -5.346 -10.173 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.054 -4.298 -10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.530 -4.767 -12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.492 -3.112 -12.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.227 -4.127 -11.633 1.00 0.00 H new ATOM 153 N ALA A 19 -5.735 -4.963 -6.800 1.00 0.00 N ATOM 154 CA ALA A 19 -7.129 -4.548 -6.990 1.00 0.00 C ATOM 155 C ALA A 19 -7.965 -4.872 -5.750 1.00 0.00 C ATOM 156 O ALA A 19 -9.183 -4.692 -5.747 1.00 0.00 O ATOM 157 CB ALA A 19 -7.711 -5.261 -8.219 1.00 0.00 C ATOM 0 H ALA A 19 -5.578 -5.967 -6.888 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.157 -3.470 -7.147 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.747 -4.954 -8.361 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.129 -4.997 -9.102 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.670 -6.340 -8.067 1.00 0.00 H new ATOM 163 N LYS A 20 -7.301 -5.346 -4.696 1.00 0.00 N ATOM 164 CA LYS A 20 -7.991 -5.686 -3.451 1.00 0.00 C ATOM 165 C LYS A 20 -9.307 -6.397 -3.743 1.00 0.00 C ATOM 166 O LYS A 20 -10.348 -6.063 -3.179 1.00 0.00 O ATOM 167 CB LYS A 20 -8.268 -4.419 -2.644 1.00 0.00 C ATOM 168 CG LYS A 20 -6.949 -3.707 -2.336 1.00 0.00 C ATOM 169 CD LYS A 20 -7.233 -2.480 -1.471 1.00 0.00 C ATOM 170 CE LYS A 20 -5.931 -1.714 -1.224 1.00 0.00 C ATOM 171 NZ LYS A 20 -4.913 -2.638 -0.650 1.00 0.00 N ATOM 0 H LYS A 20 -6.293 -5.503 -4.678 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.349 -6.353 -2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.928 -3.757 -3.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.782 -4.672 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.269 -4.383 -1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.458 -3.409 -3.262 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.959 -1.834 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.673 -2.786 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.565 -1.287 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.109 -0.883 -0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.154 -2.084 -0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.361 -3.248 0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.513 -3.227 -1.408 1.00 0.00 H new ATOM 185 N VAL A 21 -9.246 -7.374 -4.633 1.00 0.00 N ATOM 186 CA VAL A 21 -10.431 -8.133 -5.013 1.00 0.00 C ATOM 187 C VAL A 21 -10.898 -9.030 -3.873 1.00 0.00 C ATOM 188 O VAL A 21 -11.815 -8.685 -3.130 1.00 0.00 O ATOM 189 CB VAL A 21 -10.122 -8.987 -6.241 1.00 0.00 C ATOM 190 CG1 VAL A 21 -11.361 -9.797 -6.622 1.00 0.00 C ATOM 191 CG2 VAL A 21 -9.729 -8.079 -7.408 1.00 0.00 C ATOM 0 H VAL A 21 -8.390 -7.662 -5.107 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.229 -7.427 -5.244 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.299 -9.665 -6.015 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.142 -10.407 -7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -11.643 -10.444 -5.791 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.184 -9.119 -6.849 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -9.508 -8.688 -8.285 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.552 -7.401 -7.635 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.846 -7.500 -7.137 1.00 0.00 H new ATOM 201 N SER A 22 -10.260 -10.186 -3.749 1.00 0.00 N ATOM 202 CA SER A 22 -10.612 -11.138 -2.702 1.00 0.00 C ATOM 203 C SER A 22 -9.877 -12.459 -2.917 1.00 0.00 C ATOM 204 O SER A 22 -9.886 -13.015 -4.014 1.00 0.00 O ATOM 205 CB SER A 22 -12.125 -11.379 -2.704 1.00 0.00 C ATOM 206 OG SER A 22 -12.393 -12.684 -2.204 1.00 0.00 O ATOM 0 H SER A 22 -9.499 -10.487 -4.357 1.00 0.00 H new ATOM 0 HA SER A 22 -10.315 -10.724 -1.738 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.625 -10.631 -2.088 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.520 -11.276 -3.715 1.00 0.00 H new ATOM 0 HG SER A 22 -13.319 -12.729 -1.888 1.00 0.00 H new ATOM 212 N THR A 23 -9.232 -12.944 -1.864 1.00 0.00 N ATOM 213 CA THR A 23 -8.477 -14.191 -1.941 1.00 0.00 C ATOM 214 C THR A 23 -9.382 -15.382 -2.258 1.00 0.00 C ATOM 215 O THR A 23 -8.935 -16.360 -2.858 1.00 0.00 O ATOM 216 CB THR A 23 -7.756 -14.441 -0.616 1.00 0.00 C ATOM 217 OG1 THR A 23 -6.976 -13.302 -0.283 1.00 0.00 O ATOM 218 CG2 THR A 23 -6.848 -15.665 -0.749 1.00 0.00 C ATOM 0 H THR A 23 -9.215 -12.495 -0.948 1.00 0.00 H new ATOM 0 HA THR A 23 -7.753 -14.091 -2.750 1.00 0.00 H new ATOM 0 HB THR A 23 -8.490 -14.622 0.170 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.514 -13.459 0.567 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.335 -15.842 0.196 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.449 -16.538 -1.004 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.112 -15.489 -1.534 1.00 0.00 H new ATOM 226 N ALA A 24 -10.649 -15.306 -1.856 1.00 0.00 N ATOM 227 CA ALA A 24 -11.587 -16.397 -2.113 1.00 0.00 C ATOM 228 C ALA A 24 -12.109 -16.352 -3.548 1.00 0.00 C ATOM 229 O ALA A 24 -12.303 -17.388 -4.183 1.00 0.00 O ATOM 230 CB ALA A 24 -12.765 -16.308 -1.140 1.00 0.00 C ATOM 0 H ALA A 24 -11.047 -14.510 -1.357 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.057 -17.338 -1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.461 -17.124 -1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.398 -16.382 -0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.276 -15.355 -1.274 1.00 0.00 H new ATOM 236 N THR A 25 -12.359 -15.145 -4.040 1.00 0.00 N ATOM 237 CA THR A 25 -12.890 -14.981 -5.392 1.00 0.00 C ATOM 238 C THR A 25 -11.977 -15.643 -6.417 1.00 0.00 C ATOM 239 O THR A 25 -12.371 -16.602 -7.082 1.00 0.00 O ATOM 240 CB THR A 25 -13.024 -13.493 -5.719 1.00 0.00 C ATOM 241 OG1 THR A 25 -11.824 -12.828 -5.356 1.00 0.00 O ATOM 242 CG2 THR A 25 -14.199 -12.897 -4.941 1.00 0.00 C ATOM 0 H THR A 25 -12.206 -14.274 -3.532 1.00 0.00 H new ATOM 0 HA THR A 25 -13.869 -15.458 -5.435 1.00 0.00 H new ATOM 0 HB THR A 25 -13.204 -13.368 -6.787 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.376 -13.328 -4.642 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.291 -11.837 -5.177 1.00 0.00 H new ATOM 0 HG22 THR A 25 -15.118 -13.412 -5.220 1.00 0.00 H new ATOM 0 HG23 THR A 25 -14.026 -13.017 -3.872 1.00 0.00 H new ATOM 250 N VAL A 26 -10.759 -15.133 -6.546 1.00 0.00 N ATOM 251 CA VAL A 26 -9.807 -15.692 -7.500 1.00 0.00 C ATOM 252 C VAL A 26 -9.693 -17.206 -7.301 1.00 0.00 C ATOM 253 O VAL A 26 -9.348 -17.936 -8.229 1.00 0.00 O ATOM 254 CB VAL A 26 -8.437 -15.008 -7.324 1.00 0.00 C ATOM 255 CG1 VAL A 26 -7.318 -15.851 -7.954 1.00 0.00 C ATOM 256 CG2 VAL A 26 -8.455 -13.629 -7.998 1.00 0.00 C ATOM 0 H VAL A 26 -10.408 -14.341 -6.008 1.00 0.00 H new ATOM 0 HA VAL A 26 -10.158 -15.509 -8.515 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.246 -14.904 -6.256 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.361 -15.347 -7.817 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.285 -16.829 -7.474 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.512 -15.976 -9.019 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -7.485 -13.149 -7.871 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.665 -13.746 -9.061 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -9.228 -13.011 -7.541 1.00 0.00 H new ATOM 266 N SER A 27 -9.986 -17.666 -6.089 1.00 0.00 N ATOM 267 CA SER A 27 -9.914 -19.093 -5.788 1.00 0.00 C ATOM 268 C SER A 27 -11.131 -19.818 -6.356 1.00 0.00 C ATOM 269 O SER A 27 -11.046 -20.981 -6.749 1.00 0.00 O ATOM 270 CB SER A 27 -9.846 -19.311 -4.273 1.00 0.00 C ATOM 271 OG SER A 27 -11.167 -19.415 -3.756 1.00 0.00 O ATOM 0 H SER A 27 -10.273 -17.079 -5.306 1.00 0.00 H new ATOM 0 HA SER A 27 -9.013 -19.497 -6.249 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.282 -20.217 -4.049 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.321 -18.483 -3.798 1.00 0.00 H new ATOM 0 HG SER A 27 -11.694 -18.643 -4.048 1.00 0.00 H new ATOM 277 N ARG A 28 -12.260 -19.116 -6.404 1.00 0.00 N ATOM 278 CA ARG A 28 -13.492 -19.694 -6.936 1.00 0.00 C ATOM 279 C ARG A 28 -13.499 -19.610 -8.455 1.00 0.00 C ATOM 280 O ARG A 28 -14.242 -20.322 -9.128 1.00 0.00 O ATOM 281 CB ARG A 28 -14.704 -18.944 -6.378 1.00 0.00 C ATOM 282 CG ARG A 28 -14.888 -19.300 -4.906 1.00 0.00 C ATOM 283 CD ARG A 28 -16.130 -18.591 -4.358 1.00 0.00 C ATOM 284 NE ARG A 28 -16.190 -18.722 -2.907 1.00 0.00 N ATOM 285 CZ ARG A 28 -17.127 -18.098 -2.201 1.00 0.00 C ATOM 286 NH1 ARG A 28 -18.014 -17.358 -2.805 1.00 0.00 N ATOM 287 NH2 ARG A 28 -17.160 -18.229 -0.902 1.00 0.00 N ATOM 0 H ARG A 28 -12.348 -18.152 -6.083 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.544 -20.741 -6.636 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.562 -17.869 -6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.599 -19.207 -6.942 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.993 -20.379 -4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.007 -19.004 -4.337 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.106 -17.537 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -17.028 -19.018 -4.806 1.00 0.00 H new ATOM 0 HE ARG A 28 -15.502 -19.302 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -17.989 -17.258 -3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -18.733 -16.879 -2.263 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -16.467 -18.810 -0.430 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -17.879 -17.750 -0.359 1.00 0.00 H new ATOM 301 N ALA A 29 -12.669 -18.725 -8.986 1.00 0.00 N ATOM 302 CA ALA A 29 -12.578 -18.535 -10.430 1.00 0.00 C ATOM 303 C ALA A 29 -12.391 -19.868 -11.149 1.00 0.00 C ATOM 304 O ALA A 29 -12.647 -19.973 -12.349 1.00 0.00 O ATOM 305 CB ALA A 29 -11.406 -17.610 -10.765 1.00 0.00 C ATOM 0 H ALA A 29 -12.048 -18.126 -8.441 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.511 -18.084 -10.768 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.347 -17.475 -11.845 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.557 -16.643 -10.286 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.478 -18.053 -10.403 1.00 0.00 H new ATOM 311 N LEU A 30 -11.937 -20.885 -10.417 1.00 0.00 N ATOM 312 CA LEU A 30 -11.711 -22.210 -11.002 1.00 0.00 C ATOM 313 C LEU A 30 -12.905 -23.131 -10.746 1.00 0.00 C ATOM 314 O LEU A 30 -13.004 -24.207 -11.337 1.00 0.00 O ATOM 315 CB LEU A 30 -10.444 -22.836 -10.398 1.00 0.00 C ATOM 316 CG LEU A 30 -9.194 -22.227 -11.047 1.00 0.00 C ATOM 317 CD1 LEU A 30 -9.168 -20.712 -10.814 1.00 0.00 C ATOM 318 CD2 LEU A 30 -7.946 -22.863 -10.427 1.00 0.00 C ATOM 0 H LEU A 30 -11.719 -20.820 -9.423 1.00 0.00 H new ATOM 0 HA LEU A 30 -11.587 -22.092 -12.078 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -10.423 -22.667 -9.321 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.454 -23.915 -10.551 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.213 -22.420 -12.120 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.278 -20.288 -11.278 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.057 -20.261 -11.255 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.151 -20.509 -9.743 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.054 -22.434 -10.884 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.933 -22.669 -9.355 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -7.961 -23.939 -10.601 1.00 0.00 H new ATOM 330 N MET A 31 -13.805 -22.709 -9.857 1.00 0.00 N ATOM 331 CA MET A 31 -14.990 -23.509 -9.519 1.00 0.00 C ATOM 332 C MET A 31 -16.272 -22.730 -9.803 1.00 0.00 C ATOM 333 O MET A 31 -17.169 -23.221 -10.486 1.00 0.00 O ATOM 334 CB MET A 31 -14.946 -23.891 -8.038 1.00 0.00 C ATOM 335 CG MET A 31 -13.742 -24.797 -7.781 1.00 0.00 C ATOM 336 SD MET A 31 -14.057 -26.433 -8.493 1.00 0.00 S ATOM 337 CE MET A 31 -12.631 -27.275 -7.763 1.00 0.00 C ATOM 0 H MET A 31 -13.740 -21.822 -9.358 1.00 0.00 H new ATOM 0 HA MET A 31 -14.985 -24.408 -10.135 1.00 0.00 H new ATOM 0 HB2 MET A 31 -14.878 -22.994 -7.422 1.00 0.00 H new ATOM 0 HB3 MET A 31 -15.866 -24.402 -7.756 1.00 0.00 H new ATOM 0 HG2 MET A 31 -12.845 -24.363 -8.223 1.00 0.00 H new ATOM 0 HG3 MET A 31 -13.560 -24.883 -6.710 1.00 0.00 H new ATOM 0 HE1 MET A 31 -12.626 -28.319 -8.075 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.713 -26.792 -8.097 1.00 0.00 H new ATOM 0 HE3 MET A 31 -12.694 -27.222 -6.676 1.00 0.00 H new ATOM 347 N ASN A 32 -16.350 -21.512 -9.268 1.00 0.00 N ATOM 348 CA ASN A 32 -17.525 -20.657 -9.460 1.00 0.00 C ATOM 349 C ASN A 32 -17.099 -19.261 -9.917 1.00 0.00 C ATOM 350 O ASN A 32 -17.020 -18.337 -9.108 1.00 0.00 O ATOM 351 CB ASN A 32 -18.299 -20.544 -8.144 1.00 0.00 C ATOM 352 CG ASN A 32 -19.689 -19.974 -8.402 1.00 0.00 C ATOM 353 OD1 ASN A 32 -19.938 -18.799 -8.136 1.00 0.00 O ATOM 354 ND2 ASN A 32 -20.616 -20.742 -8.907 1.00 0.00 N ATOM 0 H ASN A 32 -15.615 -21.094 -8.698 1.00 0.00 H new ATOM 0 HA ASN A 32 -18.160 -21.103 -10.225 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -18.381 -21.525 -7.676 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -17.758 -19.903 -7.448 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -21.549 -20.368 -9.082 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -20.408 -21.716 -9.127 1.00 0.00 H new ATOM 361 N PRO A 33 -16.814 -19.093 -11.185 1.00 0.00 N ATOM 362 CA PRO A 33 -16.380 -17.781 -11.740 1.00 0.00 C ATOM 363 C PRO A 33 -17.561 -16.856 -12.033 1.00 0.00 C ATOM 364 O PRO A 33 -17.792 -16.468 -13.178 1.00 0.00 O ATOM 365 CB PRO A 33 -15.643 -18.181 -13.023 1.00 0.00 C ATOM 366 CG PRO A 33 -16.339 -19.423 -13.493 1.00 0.00 C ATOM 367 CD PRO A 33 -16.874 -20.129 -12.234 1.00 0.00 C ATOM 0 HA PRO A 33 -15.762 -17.212 -11.045 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.695 -17.391 -13.772 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.587 -18.368 -12.830 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -17.153 -19.177 -14.175 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -15.652 -20.070 -14.038 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -17.893 -20.488 -12.381 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -16.265 -20.995 -11.974 1.00 0.00 H new ATOM 375 N ASP A 34 -18.308 -16.511 -10.988 1.00 0.00 N ATOM 376 CA ASP A 34 -19.461 -15.632 -11.144 1.00 0.00 C ATOM 377 C ASP A 34 -19.866 -15.033 -9.800 1.00 0.00 C ATOM 378 O ASP A 34 -21.049 -14.986 -9.464 1.00 0.00 O ATOM 379 CB ASP A 34 -20.639 -16.414 -11.729 1.00 0.00 C ATOM 380 CG ASP A 34 -21.720 -15.451 -12.204 1.00 0.00 C ATOM 381 OD1 ASP A 34 -21.463 -14.722 -13.150 1.00 0.00 O ATOM 382 OD2 ASP A 34 -22.789 -15.454 -11.617 1.00 0.00 O ATOM 0 H ASP A 34 -18.137 -16.824 -10.032 1.00 0.00 H new ATOM 0 HA ASP A 34 -19.187 -14.824 -11.822 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -20.299 -17.031 -12.561 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -21.047 -17.089 -10.977 1.00 0.00 H new ATOM 387 N LYS A 35 -18.874 -14.575 -9.035 1.00 0.00 N ATOM 388 CA LYS A 35 -19.128 -13.975 -7.719 1.00 0.00 C ATOM 389 C LYS A 35 -18.472 -12.600 -7.619 1.00 0.00 C ATOM 390 O LYS A 35 -18.857 -11.780 -6.784 1.00 0.00 O ATOM 391 CB LYS A 35 -18.578 -14.889 -6.618 1.00 0.00 C ATOM 392 CG LYS A 35 -19.290 -16.253 -6.656 1.00 0.00 C ATOM 393 CD LYS A 35 -20.597 -16.192 -5.854 1.00 0.00 C ATOM 394 CE LYS A 35 -21.265 -17.568 -5.853 1.00 0.00 C ATOM 395 NZ LYS A 35 -20.273 -18.604 -5.449 1.00 0.00 N ATOM 0 H LYS A 35 -17.890 -14.607 -9.300 1.00 0.00 H new ATOM 0 HA LYS A 35 -20.204 -13.858 -7.593 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -17.505 -15.027 -6.752 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -18.721 -14.423 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -19.501 -16.532 -7.688 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -18.638 -17.023 -6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -20.393 -15.875 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -21.268 -15.451 -6.289 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -22.111 -17.572 -5.166 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -21.658 -17.793 -6.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -20.772 -19.473 -5.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -19.641 -18.810 -6.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -19.713 -18.254 -4.646 1.00 0.00 H new ATOM 409 N VAL A 36 -17.481 -12.353 -8.470 1.00 0.00 N ATOM 410 CA VAL A 36 -16.784 -11.075 -8.466 1.00 0.00 C ATOM 411 C VAL A 36 -17.731 -9.959 -8.908 1.00 0.00 C ATOM 412 O VAL A 36 -18.561 -10.154 -9.796 1.00 0.00 O ATOM 413 CB VAL A 36 -15.566 -11.144 -9.403 1.00 0.00 C ATOM 414 CG1 VAL A 36 -14.525 -10.098 -8.991 1.00 0.00 C ATOM 415 CG2 VAL A 36 -14.943 -12.543 -9.319 1.00 0.00 C ATOM 0 H VAL A 36 -17.145 -13.018 -9.167 1.00 0.00 H new ATOM 0 HA VAL A 36 -16.440 -10.859 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 36 -15.888 -10.942 -10.425 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.667 -10.155 -9.661 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.966 -9.103 -9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.201 -10.291 -7.968 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -14.079 -12.597 -9.982 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.627 -12.740 -8.294 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -15.679 -13.288 -9.621 1.00 0.00 H new ATOM 425 N SER A 37 -17.606 -8.797 -8.279 1.00 0.00 N ATOM 426 CA SER A 37 -18.463 -7.663 -8.608 1.00 0.00 C ATOM 427 C SER A 37 -18.325 -7.289 -10.082 1.00 0.00 C ATOM 428 O SER A 37 -17.240 -7.370 -10.650 1.00 0.00 O ATOM 429 CB SER A 37 -18.109 -6.460 -7.727 1.00 0.00 C ATOM 430 OG SER A 37 -17.815 -6.914 -6.413 1.00 0.00 O ATOM 0 H SER A 37 -16.924 -8.615 -7.543 1.00 0.00 H new ATOM 0 HA SER A 37 -19.497 -7.951 -8.420 1.00 0.00 H new ATOM 0 HB2 SER A 37 -17.252 -5.930 -8.142 1.00 0.00 H new ATOM 0 HB3 SER A 37 -18.939 -5.754 -7.704 1.00 0.00 H new ATOM 0 HG SER A 37 -17.586 -6.148 -5.846 1.00 0.00 H new ATOM 436 N GLN A 38 -19.436 -6.888 -10.688 1.00 0.00 N ATOM 437 CA GLN A 38 -19.440 -6.511 -12.099 1.00 0.00 C ATOM 438 C GLN A 38 -18.283 -5.566 -12.409 1.00 0.00 C ATOM 439 O GLN A 38 -17.493 -5.818 -13.317 1.00 0.00 O ATOM 440 CB GLN A 38 -20.771 -5.838 -12.460 1.00 0.00 C ATOM 441 CG GLN A 38 -21.871 -6.897 -12.617 1.00 0.00 C ATOM 442 CD GLN A 38 -23.245 -6.238 -12.546 1.00 0.00 C ATOM 443 OE1 GLN A 38 -23.517 -5.285 -13.276 1.00 0.00 O ATOM 444 NE2 GLN A 38 -24.132 -6.690 -11.702 1.00 0.00 N ATOM 0 H GLN A 38 -20.343 -6.815 -10.228 1.00 0.00 H new ATOM 0 HA GLN A 38 -19.320 -7.415 -12.696 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -21.050 -5.125 -11.684 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -20.663 -5.274 -13.387 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -21.756 -7.414 -13.569 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -21.778 -7.648 -11.833 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -23.905 -7.480 -11.098 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -25.052 -6.253 -11.647 1.00 0.00 H new ATOM 453 N ALA A 39 -18.189 -4.475 -11.658 1.00 0.00 N ATOM 454 CA ALA A 39 -17.116 -3.517 -11.890 1.00 0.00 C ATOM 455 C ALA A 39 -15.766 -4.208 -11.742 1.00 0.00 C ATOM 456 O ALA A 39 -14.913 -4.129 -12.627 1.00 0.00 O ATOM 457 CB ALA A 39 -17.213 -2.358 -10.889 1.00 0.00 C ATOM 0 H ALA A 39 -18.827 -4.235 -10.900 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.212 -3.121 -12.901 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -16.405 -1.649 -11.073 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -18.172 -1.854 -11.008 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -17.130 -2.746 -9.874 1.00 0.00 H new ATOM 463 N THR A 40 -15.584 -4.887 -10.617 1.00 0.00 N ATOM 464 CA THR A 40 -14.341 -5.597 -10.345 1.00 0.00 C ATOM 465 C THR A 40 -14.135 -6.738 -11.343 1.00 0.00 C ATOM 466 O THR A 40 -13.012 -7.188 -11.559 1.00 0.00 O ATOM 467 CB THR A 40 -14.373 -6.159 -8.923 1.00 0.00 C ATOM 468 OG1 THR A 40 -14.515 -5.090 -7.998 1.00 0.00 O ATOM 469 CG2 THR A 40 -13.076 -6.915 -8.635 1.00 0.00 C ATOM 0 H THR A 40 -16.282 -4.961 -9.877 1.00 0.00 H new ATOM 0 HA THR A 40 -13.513 -4.896 -10.447 1.00 0.00 H new ATOM 0 HB THR A 40 -15.215 -6.844 -8.824 1.00 0.00 H new ATOM 0 HG1 THR A 40 -14.538 -5.448 -7.086 1.00 0.00 H new ATOM 0 HG21 THR A 40 -13.104 -7.313 -7.621 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.968 -7.736 -9.344 1.00 0.00 H new ATOM 0 HG23 THR A 40 -12.229 -6.236 -8.735 1.00 0.00 H new ATOM 477 N ARG A 41 -15.228 -7.194 -11.951 1.00 0.00 N ATOM 478 CA ARG A 41 -15.149 -8.277 -12.929 1.00 0.00 C ATOM 479 C ARG A 41 -14.488 -7.792 -14.215 1.00 0.00 C ATOM 480 O ARG A 41 -13.666 -8.495 -14.801 1.00 0.00 O ATOM 481 CB ARG A 41 -16.553 -8.818 -13.240 1.00 0.00 C ATOM 482 CG ARG A 41 -16.460 -10.112 -14.074 1.00 0.00 C ATOM 483 CD ARG A 41 -16.267 -11.328 -13.159 1.00 0.00 C ATOM 484 NE ARG A 41 -16.320 -12.558 -13.941 1.00 0.00 N ATOM 485 CZ ARG A 41 -15.769 -13.683 -13.495 1.00 0.00 C ATOM 486 NH1 ARG A 41 -15.168 -13.701 -12.336 1.00 0.00 N ATOM 487 NH2 ARG A 41 -15.831 -14.770 -14.214 1.00 0.00 N ATOM 0 H ARG A 41 -16.169 -6.836 -11.787 1.00 0.00 H new ATOM 0 HA ARG A 41 -14.544 -9.077 -12.503 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -17.088 -9.015 -12.311 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -17.126 -8.068 -13.785 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -17.366 -10.236 -14.667 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -15.628 -10.041 -14.775 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -15.309 -11.257 -12.644 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -17.041 -11.342 -12.392 1.00 0.00 H new ATOM 0 HE ARG A 41 -16.789 -12.555 -14.847 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -15.121 -12.852 -11.773 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -14.745 -14.564 -11.994 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -16.302 -14.757 -15.119 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -15.408 -15.633 -13.872 1.00 0.00 H new ATOM 501 N ASN A 42 -14.855 -6.591 -14.652 1.00 0.00 N ATOM 502 CA ASN A 42 -14.291 -6.031 -15.874 1.00 0.00 C ATOM 503 C ASN A 42 -12.815 -5.692 -15.683 1.00 0.00 C ATOM 504 O ASN A 42 -12.007 -5.851 -16.598 1.00 0.00 O ATOM 505 CB ASN A 42 -15.059 -4.771 -16.275 1.00 0.00 C ATOM 506 CG ASN A 42 -16.480 -5.136 -16.692 1.00 0.00 C ATOM 507 OD1 ASN A 42 -17.191 -5.923 -15.932 1.00 0.00 O flip ATOM 508 ND2 ASN A 42 -16.954 -4.692 -17.737 1.00 0.00 N flip ATOM 0 H ASN A 42 -15.534 -5.992 -14.183 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.379 -6.777 -16.664 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -15.085 -4.070 -15.441 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -14.548 -4.270 -17.097 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -16.396 -4.077 -18.329 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -17.905 -4.939 -18.011 1.00 0.00 H new ATOM 515 N ARG A 43 -12.471 -5.227 -14.487 1.00 0.00 N ATOM 516 CA ARG A 43 -11.091 -4.872 -14.181 1.00 0.00 C ATOM 517 C ARG A 43 -10.223 -6.124 -14.148 1.00 0.00 C ATOM 518 O ARG A 43 -9.120 -6.143 -14.694 1.00 0.00 O ATOM 519 CB ARG A 43 -11.019 -4.160 -12.830 1.00 0.00 C ATOM 520 CG ARG A 43 -9.645 -3.511 -12.667 1.00 0.00 C ATOM 521 CD ARG A 43 -9.480 -3.018 -11.227 1.00 0.00 C ATOM 522 NE ARG A 43 -10.623 -2.198 -10.841 1.00 0.00 N ATOM 523 CZ ARG A 43 -10.791 -0.975 -11.337 1.00 0.00 C ATOM 524 NH1 ARG A 43 -9.926 -0.490 -12.184 1.00 0.00 N ATOM 525 NH2 ARG A 43 -11.821 -0.261 -10.975 1.00 0.00 N ATOM 0 H ARG A 43 -13.126 -5.088 -13.717 1.00 0.00 H new ATOM 0 HA ARG A 43 -10.722 -4.202 -14.958 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.800 -3.403 -12.764 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -11.195 -4.871 -12.023 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.861 -4.229 -12.909 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.540 -2.678 -13.362 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.389 -3.869 -10.552 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.561 -2.439 -11.136 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.305 -2.569 -10.179 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.120 -1.048 -12.466 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.055 0.448 -12.564 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.497 -0.640 -10.312 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.950 0.677 -11.355 1.00 0.00 H new ATOM 539 N VAL A 44 -10.734 -7.169 -13.509 1.00 0.00 N ATOM 540 CA VAL A 44 -10.003 -8.426 -13.414 1.00 0.00 C ATOM 541 C VAL A 44 -9.706 -8.962 -14.813 1.00 0.00 C ATOM 542 O VAL A 44 -8.576 -9.344 -15.115 1.00 0.00 O ATOM 543 CB VAL A 44 -10.827 -9.445 -12.608 1.00 0.00 C ATOM 544 CG1 VAL A 44 -10.261 -10.858 -12.795 1.00 0.00 C ATOM 545 CG2 VAL A 44 -10.778 -9.076 -11.119 1.00 0.00 C ATOM 0 H VAL A 44 -11.646 -7.172 -13.052 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.057 -8.257 -12.900 1.00 0.00 H new ATOM 0 HB VAL A 44 -11.857 -9.425 -12.965 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -10.855 -11.567 -12.218 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -10.298 -11.128 -13.850 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -9.228 -10.885 -12.449 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -11.361 -9.797 -10.546 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -9.744 -9.090 -10.774 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -11.194 -8.078 -10.977 1.00 0.00 H new ATOM 555 N GLU A 45 -10.732 -9.000 -15.659 1.00 0.00 N ATOM 556 CA GLU A 45 -10.568 -9.507 -17.020 1.00 0.00 C ATOM 557 C GLU A 45 -9.373 -8.844 -17.700 1.00 0.00 C ATOM 558 O GLU A 45 -8.508 -9.528 -18.246 1.00 0.00 O ATOM 559 CB GLU A 45 -11.836 -9.244 -17.842 1.00 0.00 C ATOM 560 CG GLU A 45 -11.613 -9.703 -19.286 1.00 0.00 C ATOM 561 CD GLU A 45 -12.944 -9.742 -20.030 1.00 0.00 C ATOM 562 OE1 GLU A 45 -13.962 -9.515 -19.396 1.00 0.00 O ATOM 563 OE2 GLU A 45 -12.925 -9.999 -21.222 1.00 0.00 O ATOM 0 H GLU A 45 -11.676 -8.690 -15.431 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.392 -10.581 -16.963 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.682 -9.776 -17.406 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.082 -8.182 -17.821 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.924 -9.025 -19.790 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.152 -10.691 -19.296 1.00 0.00 H new ATOM 570 N LYS A 46 -9.323 -7.516 -17.661 1.00 0.00 N ATOM 571 CA LYS A 46 -8.217 -6.788 -18.275 1.00 0.00 C ATOM 572 C LYS A 46 -6.931 -6.997 -17.481 1.00 0.00 C ATOM 573 O LYS A 46 -5.844 -7.079 -18.051 1.00 0.00 O ATOM 574 CB LYS A 46 -8.542 -5.290 -18.341 1.00 0.00 C ATOM 575 CG LYS A 46 -7.543 -4.569 -19.270 1.00 0.00 C ATOM 576 CD LYS A 46 -8.016 -4.650 -20.727 1.00 0.00 C ATOM 577 CE LYS A 46 -7.106 -3.788 -21.605 1.00 0.00 C ATOM 578 NZ LYS A 46 -7.324 -2.350 -21.282 1.00 0.00 N ATOM 0 H LYS A 46 -10.027 -6.927 -17.216 1.00 0.00 H new ATOM 0 HA LYS A 46 -8.074 -7.171 -19.285 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -9.559 -5.147 -18.707 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.499 -4.857 -17.342 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -7.445 -3.526 -18.970 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.556 -5.022 -19.175 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.997 -5.684 -21.070 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.047 -4.307 -20.806 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.062 -4.055 -21.439 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.318 -3.972 -22.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.018 -1.764 -22.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.334 -2.185 -21.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.772 -2.096 -20.438 1.00 0.00 H new ATOM 592 N ALA A 47 -7.065 -7.090 -16.161 1.00 0.00 N ATOM 593 CA ALA A 47 -5.909 -7.298 -15.297 1.00 0.00 C ATOM 594 C ALA A 47 -5.394 -8.729 -15.432 1.00 0.00 C ATOM 595 O ALA A 47 -4.227 -9.008 -15.158 1.00 0.00 O ATOM 596 CB ALA A 47 -6.288 -7.017 -13.841 1.00 0.00 C ATOM 0 H ALA A 47 -7.956 -7.025 -15.670 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.119 -6.611 -15.601 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.419 -7.175 -13.202 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.626 -5.985 -13.746 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -7.089 -7.691 -13.537 1.00 0.00 H new ATOM 602 N ALA A 48 -6.275 -9.630 -15.857 1.00 0.00 N ATOM 603 CA ALA A 48 -5.904 -11.028 -16.029 1.00 0.00 C ATOM 604 C ALA A 48 -4.919 -11.184 -17.183 1.00 0.00 C ATOM 605 O ALA A 48 -3.977 -11.972 -17.109 1.00 0.00 O ATOM 606 CB ALA A 48 -7.155 -11.869 -16.303 1.00 0.00 C ATOM 0 H ALA A 48 -7.246 -9.417 -16.087 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.427 -11.374 -15.112 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.870 -12.913 -16.431 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.844 -11.781 -15.463 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.642 -11.512 -17.211 1.00 0.00 H new ATOM 612 N ARG A 49 -5.146 -10.423 -18.251 1.00 0.00 N ATOM 613 CA ARG A 49 -4.272 -10.482 -19.416 1.00 0.00 C ATOM 614 C ARG A 49 -2.929 -9.832 -19.104 1.00 0.00 C ATOM 615 O ARG A 49 -1.886 -10.268 -19.594 1.00 0.00 O ATOM 616 CB ARG A 49 -4.931 -9.762 -20.597 1.00 0.00 C ATOM 617 CG ARG A 49 -4.139 -10.039 -21.880 1.00 0.00 C ATOM 618 CD ARG A 49 -4.644 -9.125 -22.998 1.00 0.00 C ATOM 619 NE ARG A 49 -4.169 -7.761 -22.789 1.00 0.00 N ATOM 620 CZ ARG A 49 -4.571 -6.767 -23.572 1.00 0.00 C ATOM 621 NH1 ARG A 49 -5.406 -6.999 -24.549 1.00 0.00 N ATOM 622 NH2 ARG A 49 -4.131 -5.555 -23.367 1.00 0.00 N ATOM 0 H ARG A 49 -5.921 -9.765 -18.333 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.106 -11.527 -19.676 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.960 -10.101 -20.713 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.969 -8.690 -20.406 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.076 -9.868 -21.708 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.251 -11.083 -22.171 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.298 -9.494 -23.963 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.734 -9.138 -23.024 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.517 -7.568 -22.029 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.751 -7.945 -24.712 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.714 -6.234 -25.149 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.478 -5.372 -22.605 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.440 -4.792 -23.969 1.00 0.00 H new ATOM 636 N GLU A 50 -2.962 -8.788 -18.281 1.00 0.00 N ATOM 637 CA GLU A 50 -1.751 -8.086 -17.904 1.00 0.00 C ATOM 638 C GLU A 50 -0.721 -9.060 -17.340 1.00 0.00 C ATOM 639 O GLU A 50 0.434 -9.074 -17.765 1.00 0.00 O ATOM 640 CB GLU A 50 -2.086 -7.021 -16.859 1.00 0.00 C ATOM 641 CG GLU A 50 -0.890 -6.091 -16.671 1.00 0.00 C ATOM 642 CD GLU A 50 -0.784 -5.128 -17.849 1.00 0.00 C ATOM 643 OE1 GLU A 50 -0.152 -5.488 -18.829 1.00 0.00 O ATOM 644 OE2 GLU A 50 -1.337 -4.044 -17.754 1.00 0.00 O ATOM 0 H GLU A 50 -3.815 -8.414 -17.866 1.00 0.00 H new ATOM 0 HA GLU A 50 -1.328 -7.610 -18.789 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.958 -6.449 -17.176 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.343 -7.495 -15.912 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -0.998 -5.531 -15.742 1.00 0.00 H new ATOM 0 HG3 GLU A 50 0.026 -6.676 -16.586 1.00 0.00 H new ATOM 651 N VAL A 51 -1.147 -9.876 -16.379 1.00 0.00 N ATOM 652 CA VAL A 51 -0.249 -10.849 -15.764 1.00 0.00 C ATOM 653 C VAL A 51 -0.090 -12.075 -16.663 1.00 0.00 C ATOM 654 O VAL A 51 0.753 -12.937 -16.411 1.00 0.00 O ATOM 655 CB VAL A 51 -0.789 -11.265 -14.391 1.00 0.00 C ATOM 656 CG1 VAL A 51 -2.186 -11.867 -14.544 1.00 0.00 C ATOM 657 CG2 VAL A 51 0.149 -12.298 -13.758 1.00 0.00 C ATOM 0 H VAL A 51 -2.099 -9.883 -16.012 1.00 0.00 H new ATOM 0 HA VAL A 51 0.730 -10.388 -15.635 1.00 0.00 H new ATOM 0 HB VAL A 51 -0.845 -10.386 -13.748 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.565 -12.161 -13.565 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -2.855 -11.128 -14.985 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -2.136 -12.742 -15.191 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.238 -12.591 -12.782 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.212 -13.175 -14.402 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.142 -11.863 -13.639 1.00 0.00 H new ATOM 667 N GLY A 52 -0.892 -12.134 -17.722 1.00 0.00 N ATOM 668 CA GLY A 52 -0.825 -13.245 -18.669 1.00 0.00 C ATOM 669 C GLY A 52 -0.922 -14.594 -17.962 1.00 0.00 C ATOM 670 O GLY A 52 -0.391 -15.594 -18.444 1.00 0.00 O ATOM 0 H GLY A 52 -1.594 -11.429 -17.947 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.634 -13.155 -19.394 1.00 0.00 H new ATOM 0 HA3 GLY A 52 0.110 -13.192 -19.227 1.00 0.00 H new