USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 ASN : amide:sc= -0.769! K(o=-1.5!,f=-0.54) USER MOD Set 1.2: A 34 GLN : amide:sc= -0.695 K(o=-1.5,f=-0.54) USER MOD Single : A 1 MET CE :methyl -160:sc= -0.72 (180deg=-1.27) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.902 (180deg=0.826) USER MOD Single : A 3 MET CE :methyl -175:sc= -0.801 (180deg=-0.98) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.573 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0747 K(o=-0.075,f=-0.75) USER MOD Single : A 14 GLN : amide:sc= -3.48! K(o=-3.5!,f=-0.16) USER MOD Single : A 19 TYR OH : rot 160:sc= 0.222 USER MOD Single : A 20 MET CE :methyl -114:sc= -12.9! (180deg=-15.9!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.99! C(o=-2!,f=-18!) USER MOD Single : A 28 THR OG1 : rot 23:sc= 0.59 USER MOD Single : A 30 GLN : amide:sc= -0.504 X(o=-0.5,f=-0.5) USER MOD Single : A 31 GLN : amide:sc= -0.43 X(o=-0.43,f=-0.03) USER MOD Single : A 32 HIS : no HE2:sc= 0.119 K(o=0.12,f=-8.6!) USER MOD Single : A 35 SER OG : rot -70:sc= -3.08! USER MOD Single : A 43 SER OG : rot 91:sc= 1.42 USER MOD Single : A 44 GLN : amide:sc= -6.21! C(o=-6.2!,f=-7.2!) USER MOD Single : A 58 ASN : amide:sc= -1.07 X(o=-1.1,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.177 1.816 -2.730 1.00 0.00 N ATOM 2 CA MET A 1 1.484 1.571 -3.391 1.00 0.00 C ATOM 3 C MET A 1 1.756 0.076 -3.371 1.00 0.00 C ATOM 4 O MET A 1 1.415 -0.605 -2.404 1.00 0.00 O ATOM 5 CB MET A 1 2.596 2.318 -2.643 1.00 0.00 C ATOM 6 CG MET A 1 2.593 3.800 -3.040 1.00 0.00 C ATOM 7 SD MET A 1 2.629 3.950 -4.842 1.00 0.00 S ATOM 8 CE MET A 1 4.229 3.146 -5.107 1.00 0.00 C ATOM 0 H1 MET A 1 -0.092 2.813 -2.852 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.548 1.206 -3.159 1.00 0.00 H new ATOM 0 H3 MET A 1 0.255 1.600 -1.716 1.00 0.00 H new ATOM 0 HA MET A 1 1.458 1.932 -4.419 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.450 2.221 -1.567 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.564 1.873 -2.875 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.705 4.291 -2.643 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.457 4.304 -2.606 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.622 3.431 -6.083 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.926 3.458 -4.330 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.103 2.064 -5.068 1.00 0.00 H new ATOM 18 N LEU A 2 2.344 -0.427 -4.450 1.00 0.00 N ATOM 19 CA LEU A 2 2.632 -1.846 -4.569 1.00 0.00 C ATOM 20 C LEU A 2 4.034 -2.095 -5.091 1.00 0.00 C ATOM 21 O LEU A 2 4.541 -1.337 -5.917 1.00 0.00 O ATOM 22 CB LEU A 2 1.648 -2.458 -5.541 1.00 0.00 C ATOM 23 CG LEU A 2 1.529 -3.938 -5.274 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.266 -4.188 -4.460 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.463 -4.654 -6.617 1.00 0.00 C ATOM 0 H LEU A 2 2.630 0.130 -5.255 1.00 0.00 H new ATOM 0 HA LEU A 2 2.549 -2.293 -3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.674 -1.980 -5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.979 -2.288 -6.565 1.00 0.00 H new ATOM 0 HG LEU A 2 2.383 -4.312 -4.710 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.167 -5.255 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.328 -3.646 -3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.603 -3.842 -5.021 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.376 -5.728 -6.453 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.596 -4.301 -7.175 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.369 -4.446 -7.185 1.00 0.00 H new ATOM 37 N MET A 3 4.636 -3.184 -4.644 1.00 0.00 N ATOM 38 CA MET A 3 5.961 -3.544 -5.111 1.00 0.00 C ATOM 39 C MET A 3 5.828 -4.402 -6.365 1.00 0.00 C ATOM 40 O MET A 3 5.241 -5.485 -6.323 1.00 0.00 O ATOM 41 CB MET A 3 6.722 -4.316 -4.030 1.00 0.00 C ATOM 42 CG MET A 3 8.225 -4.060 -4.175 1.00 0.00 C ATOM 43 SD MET A 3 8.955 -5.320 -5.248 1.00 0.00 S ATOM 44 CE MET A 3 10.462 -4.408 -5.663 1.00 0.00 C ATOM 0 H MET A 3 4.232 -3.828 -3.964 1.00 0.00 H new ATOM 0 HA MET A 3 6.520 -2.636 -5.339 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.384 -4.005 -3.041 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.515 -5.383 -4.117 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.396 -3.068 -4.593 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.704 -4.080 -3.196 1.00 0.00 H new ATOM 0 HE1 MET A 3 11.036 -4.970 -6.400 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.196 -3.434 -6.075 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.063 -4.270 -4.764 1.00 0.00 H new ATOM 54 N ILE A 4 6.349 -3.914 -7.483 1.00 0.00 N ATOM 55 CA ILE A 4 6.254 -4.654 -8.739 1.00 0.00 C ATOM 56 C ILE A 4 7.529 -5.408 -9.027 1.00 0.00 C ATOM 57 O ILE A 4 7.513 -6.612 -9.280 1.00 0.00 O ATOM 58 CB ILE A 4 6.010 -3.698 -9.914 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.618 -3.078 -9.800 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.136 -4.455 -11.249 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.537 -4.143 -10.010 1.00 0.00 C ATOM 0 H ILE A 4 6.836 -3.020 -7.549 1.00 0.00 H new ATOM 0 HA ILE A 4 5.423 -5.351 -8.632 1.00 0.00 H new ATOM 0 HB ILE A 4 6.758 -2.906 -9.884 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.498 -2.618 -8.819 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.505 -2.286 -10.540 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.961 -3.766 -12.076 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.137 -4.878 -11.335 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.399 -5.258 -11.283 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.552 -3.684 -9.925 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.648 -4.584 -11.001 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.641 -4.921 -9.253 1.00 0.00 H new ATOM 73 N THR A 5 8.622 -4.678 -9.057 1.00 0.00 N ATOM 74 CA THR A 5 9.889 -5.267 -9.398 1.00 0.00 C ATOM 75 C THR A 5 11.003 -4.311 -9.056 1.00 0.00 C ATOM 76 O THR A 5 10.812 -3.321 -8.348 1.00 0.00 O ATOM 77 CB THR A 5 9.912 -5.510 -10.915 1.00 0.00 C ATOM 78 OG1 THR A 5 11.060 -6.274 -11.262 1.00 0.00 O ATOM 79 CG2 THR A 5 9.967 -4.152 -11.612 1.00 0.00 C ATOM 0 H THR A 5 8.655 -3.680 -8.850 1.00 0.00 H new ATOM 0 HA THR A 5 10.022 -6.198 -8.848 1.00 0.00 H new ATOM 0 HB THR A 5 9.022 -6.058 -11.223 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.070 -6.428 -12.230 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.984 -4.298 -12.692 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.089 -3.567 -11.339 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.867 -3.621 -11.303 1.00 0.00 H new ATOM 87 N SER A 6 12.148 -4.592 -9.622 1.00 0.00 N ATOM 88 CA SER A 6 13.292 -3.745 -9.455 1.00 0.00 C ATOM 89 C SER A 6 14.079 -3.761 -10.740 1.00 0.00 C ATOM 90 O SER A 6 14.272 -4.815 -11.355 1.00 0.00 O ATOM 91 CB SER A 6 14.142 -4.188 -8.289 1.00 0.00 C ATOM 92 OG SER A 6 13.936 -5.576 -8.024 1.00 0.00 O ATOM 0 H SER A 6 12.310 -5.411 -10.208 1.00 0.00 H new ATOM 0 HA SER A 6 12.966 -2.729 -9.232 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.194 -4.005 -8.507 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.893 -3.601 -7.405 1.00 0.00 H new ATOM 0 HG SER A 6 14.494 -5.851 -7.267 1.00 0.00 H new ATOM 98 N PHE A 7 14.478 -2.592 -11.173 1.00 0.00 N ATOM 99 CA PHE A 7 15.181 -2.464 -12.427 1.00 0.00 C ATOM 100 C PHE A 7 16.658 -2.204 -12.206 1.00 0.00 C ATOM 101 O PHE A 7 17.055 -1.542 -11.247 1.00 0.00 O ATOM 102 CB PHE A 7 14.553 -1.316 -13.208 1.00 0.00 C ATOM 103 CG PHE A 7 13.247 -1.766 -13.855 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.591 -2.927 -13.419 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.694 -1.027 -14.899 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.397 -3.337 -14.025 1.00 0.00 C ATOM 107 CE2 PHE A 7 11.498 -1.439 -15.494 1.00 0.00 C ATOM 108 CZ PHE A 7 10.853 -2.590 -15.059 1.00 0.00 C ATOM 0 H PHE A 7 14.329 -1.714 -10.676 1.00 0.00 H new ATOM 0 HA PHE A 7 15.097 -3.396 -12.986 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.365 -0.474 -12.542 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.245 -0.968 -13.975 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.010 -3.508 -12.611 1.00 0.00 H new ATOM 0 HD2 PHE A 7 13.190 -0.134 -15.249 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.900 -4.234 -13.687 1.00 0.00 H new ATOM 0 HE2 PHE A 7 11.072 -0.858 -16.298 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.930 -2.902 -15.525 1.00 0.00 H new ATOM 118 N ALA A 8 17.469 -2.742 -13.107 1.00 0.00 N ATOM 119 CA ALA A 8 18.913 -2.573 -13.025 1.00 0.00 C ATOM 120 C ALA A 8 19.264 -1.104 -13.136 1.00 0.00 C ATOM 121 O ALA A 8 20.365 -0.690 -12.778 1.00 0.00 O ATOM 122 CB ALA A 8 19.595 -3.332 -14.164 1.00 0.00 C ATOM 0 H ALA A 8 17.152 -3.298 -13.901 1.00 0.00 H new ATOM 0 HA ALA A 8 19.257 -2.965 -12.068 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.675 -3.200 -14.094 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.354 -4.392 -14.090 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.243 -2.946 -15.121 1.00 0.00 H new ATOM 128 N ASN A 9 18.322 -0.325 -13.641 1.00 0.00 N ATOM 129 CA ASN A 9 18.538 1.100 -13.811 1.00 0.00 C ATOM 130 C ASN A 9 17.292 1.900 -13.460 1.00 0.00 C ATOM 131 O ASN A 9 16.171 1.451 -13.658 1.00 0.00 O ATOM 132 CB ASN A 9 18.941 1.406 -15.252 1.00 0.00 C ATOM 133 CG ASN A 9 20.440 1.230 -15.433 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.231 1.715 -14.626 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.876 0.557 -16.455 1.00 0.00 N ATOM 0 H ASN A 9 17.404 -0.655 -13.939 1.00 0.00 H new ATOM 0 HA ASN A 9 19.340 1.391 -13.132 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.406 0.745 -15.934 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.655 2.426 -15.507 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.879 0.429 -16.591 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.216 0.157 -17.121 1.00 0.00 H new ATOM 142 N PRO A 10 17.479 3.088 -12.971 1.00 0.00 N ATOM 143 CA PRO A 10 16.363 4.007 -12.612 1.00 0.00 C ATOM 144 C PRO A 10 15.721 4.564 -13.870 1.00 0.00 C ATOM 145 O PRO A 10 14.504 4.652 -13.975 1.00 0.00 O ATOM 146 CB PRO A 10 17.055 5.109 -11.821 1.00 0.00 C ATOM 147 CG PRO A 10 18.425 5.143 -12.389 1.00 0.00 C ATOM 148 CD PRO A 10 18.785 3.699 -12.702 1.00 0.00 C ATOM 0 HA PRO A 10 15.565 3.523 -12.049 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.548 6.066 -11.941 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.069 4.887 -10.754 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.459 5.757 -13.289 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.131 5.576 -11.680 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.450 3.626 -13.562 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.292 3.218 -11.865 1.00 0.00 H new ATOM 156 N ARG A 11 16.552 4.917 -14.848 1.00 0.00 N ATOM 157 CA ARG A 11 16.031 5.426 -16.110 1.00 0.00 C ATOM 158 C ARG A 11 15.215 4.314 -16.735 1.00 0.00 C ATOM 159 O ARG A 11 14.064 4.497 -17.122 1.00 0.00 O ATOM 160 CB ARG A 11 17.167 5.831 -17.044 1.00 0.00 C ATOM 161 CG ARG A 11 18.134 6.766 -16.317 1.00 0.00 C ATOM 162 CD ARG A 11 19.491 6.710 -17.019 1.00 0.00 C ATOM 163 NE ARG A 11 20.555 6.408 -16.053 1.00 0.00 N ATOM 164 CZ ARG A 11 21.717 5.875 -16.436 1.00 0.00 C ATOM 165 NH1 ARG A 11 21.940 5.643 -17.700 1.00 0.00 N ATOM 166 NH2 ARG A 11 22.633 5.579 -15.541 1.00 0.00 N ATOM 0 H ARG A 11 17.569 4.861 -14.792 1.00 0.00 H new ATOM 0 HA ARG A 11 15.421 6.312 -15.938 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.697 4.944 -17.391 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.764 6.327 -17.927 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.748 7.786 -16.321 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.236 6.467 -15.274 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.473 5.949 -17.799 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.694 7.663 -17.508 1.00 0.00 H new ATOM 0 HE ARG A 11 20.402 6.611 -15.065 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.227 5.869 -18.394 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.827 5.236 -17.995 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.456 5.757 -14.552 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.521 5.172 -15.835 1.00 0.00 H new ATOM 180 N VAL A 12 15.826 3.138 -16.763 1.00 0.00 N ATOM 181 CA VAL A 12 15.182 1.944 -17.267 1.00 0.00 C ATOM 182 C VAL A 12 13.895 1.739 -16.475 1.00 0.00 C ATOM 183 O VAL A 12 12.886 1.257 -16.990 1.00 0.00 O ATOM 184 CB VAL A 12 16.179 0.775 -17.115 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.992 0.012 -15.801 1.00 0.00 C ATOM 186 CG2 VAL A 12 16.033 -0.202 -18.265 1.00 0.00 C ATOM 0 H VAL A 12 16.781 2.990 -16.436 1.00 0.00 H new ATOM 0 HA VAL A 12 14.913 2.017 -18.321 1.00 0.00 H new ATOM 0 HB VAL A 12 17.174 1.219 -17.116 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.718 -0.799 -15.745 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.141 0.691 -14.962 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.984 -0.400 -15.760 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.744 -1.019 -18.141 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.019 -0.602 -18.276 1.00 0.00 H new ATOM 0 HG23 VAL A 12 16.231 0.311 -19.206 1.00 0.00 H new ATOM 196 N ALA A 13 13.950 2.157 -15.213 1.00 0.00 N ATOM 197 CA ALA A 13 12.809 2.074 -14.315 1.00 0.00 C ATOM 198 C ALA A 13 11.785 3.119 -14.713 1.00 0.00 C ATOM 199 O ALA A 13 10.660 2.794 -15.093 1.00 0.00 O ATOM 200 CB ALA A 13 13.278 2.319 -12.883 1.00 0.00 C ATOM 0 H ALA A 13 14.785 2.561 -14.788 1.00 0.00 H new ATOM 0 HA ALA A 13 12.355 1.085 -14.378 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.426 2.258 -12.206 1.00 0.00 H new ATOM 0 HB2 ALA A 13 14.015 1.565 -12.608 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.728 3.309 -12.812 1.00 0.00 H new ATOM 206 N GLN A 14 12.193 4.373 -14.633 1.00 0.00 N ATOM 207 CA GLN A 14 11.318 5.468 -14.989 1.00 0.00 C ATOM 208 C GLN A 14 10.744 5.245 -16.382 1.00 0.00 C ATOM 209 O GLN A 14 9.546 5.373 -16.596 1.00 0.00 O ATOM 210 CB GLN A 14 12.089 6.777 -14.945 1.00 0.00 C ATOM 211 CG GLN A 14 12.544 7.059 -13.511 1.00 0.00 C ATOM 212 CD GLN A 14 13.757 7.971 -13.533 1.00 0.00 C ATOM 213 OE1 GLN A 14 13.635 9.179 -13.328 1.00 0.00 O ATOM 214 NE2 GLN A 14 14.924 7.466 -13.791 1.00 0.00 N ATOM 0 H GLN A 14 13.124 4.655 -14.325 1.00 0.00 H new ATOM 0 HA GLN A 14 10.496 5.515 -14.274 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.953 6.724 -15.607 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.461 7.592 -15.305 1.00 0.00 H new ATOM 0 HG2 GLN A 14 11.736 7.525 -12.947 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.788 6.125 -13.005 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.020 6.465 -13.960 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.745 8.070 -13.825 1.00 0.00 H new ATOM 223 N ALA A 15 11.605 4.902 -17.330 1.00 0.00 N ATOM 224 CA ALA A 15 11.152 4.655 -18.695 1.00 0.00 C ATOM 225 C ALA A 15 9.947 3.716 -18.689 1.00 0.00 C ATOM 226 O ALA A 15 8.952 3.956 -19.378 1.00 0.00 O ATOM 227 CB ALA A 15 12.279 4.031 -19.518 1.00 0.00 C ATOM 0 H ALA A 15 12.608 4.789 -17.184 1.00 0.00 H new ATOM 0 HA ALA A 15 10.863 5.606 -19.142 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.930 3.851 -20.535 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.131 4.710 -19.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.580 3.086 -19.065 1.00 0.00 H new ATOM 233 N PHE A 16 10.052 2.649 -17.903 1.00 0.00 N ATOM 234 CA PHE A 16 8.980 1.664 -17.796 1.00 0.00 C ATOM 235 C PHE A 16 7.791 2.249 -17.081 1.00 0.00 C ATOM 236 O PHE A 16 6.707 2.343 -17.642 1.00 0.00 O ATOM 237 CB PHE A 16 9.464 0.453 -17.014 1.00 0.00 C ATOM 238 CG PHE A 16 8.332 -0.513 -16.743 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.700 -1.175 -17.798 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.971 -0.796 -15.423 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.703 -2.122 -17.536 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.965 -1.734 -15.159 1.00 0.00 C ATOM 243 CZ PHE A 16 6.337 -2.404 -16.216 1.00 0.00 C ATOM 0 H PHE A 16 10.870 2.444 -17.330 1.00 0.00 H new ATOM 0 HA PHE A 16 8.690 1.370 -18.805 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.251 -0.053 -17.573 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.902 0.778 -16.070 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.981 -0.956 -18.818 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.467 -0.292 -14.607 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.217 -2.635 -18.353 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.674 -1.941 -14.140 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.571 -3.138 -16.012 1.00 0.00 H new ATOM 253 N VAL A 17 7.991 2.630 -15.834 1.00 0.00 N ATOM 254 CA VAL A 17 6.905 3.195 -15.068 1.00 0.00 C ATOM 255 C VAL A 17 6.299 4.344 -15.849 1.00 0.00 C ATOM 256 O VAL A 17 5.087 4.508 -15.874 1.00 0.00 O ATOM 257 CB VAL A 17 7.406 3.663 -13.706 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.282 2.567 -13.102 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.228 4.929 -13.876 1.00 0.00 C ATOM 0 H VAL A 17 8.880 2.559 -15.339 1.00 0.00 H new ATOM 0 HA VAL A 17 6.140 2.438 -14.897 1.00 0.00 H new ATOM 0 HB VAL A 17 6.560 3.868 -13.050 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.647 2.889 -12.127 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.696 1.655 -12.987 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.129 2.374 -13.761 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.586 5.264 -12.902 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.079 4.726 -14.526 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.609 5.707 -14.322 1.00 0.00 H new ATOM 269 N ASP A 18 7.152 5.110 -16.526 1.00 0.00 N ATOM 270 CA ASP A 18 6.665 6.205 -17.345 1.00 0.00 C ATOM 271 C ASP A 18 5.831 5.601 -18.462 1.00 0.00 C ATOM 272 O ASP A 18 4.735 6.070 -18.769 1.00 0.00 O ATOM 273 CB ASP A 18 7.825 7.015 -17.924 1.00 0.00 C ATOM 274 CG ASP A 18 7.292 8.207 -18.701 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.774 9.118 -18.075 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.404 8.198 -19.910 1.00 0.00 O ATOM 0 H ASP A 18 8.165 4.992 -16.522 1.00 0.00 H new ATOM 0 HA ASP A 18 6.067 6.888 -16.742 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.477 7.357 -17.120 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.428 6.385 -18.578 1.00 0.00 H new ATOM 281 N TYR A 19 6.345 4.512 -19.026 1.00 0.00 N ATOM 282 CA TYR A 19 5.629 3.793 -20.065 1.00 0.00 C ATOM 283 C TYR A 19 4.326 3.283 -19.460 1.00 0.00 C ATOM 284 O TYR A 19 3.231 3.605 -19.917 1.00 0.00 O ATOM 285 CB TYR A 19 6.467 2.603 -20.566 1.00 0.00 C ATOM 286 CG TYR A 19 5.556 1.411 -20.749 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.549 1.461 -21.714 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.692 0.278 -19.938 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.674 0.387 -21.873 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.816 -0.802 -20.101 1.00 0.00 C ATOM 291 CZ TYR A 19 3.807 -0.747 -21.067 1.00 0.00 C ATOM 292 OH TYR A 19 2.943 -1.809 -21.223 1.00 0.00 O ATOM 0 H TYR A 19 7.251 4.113 -18.780 1.00 0.00 H new ATOM 0 HA TYR A 19 5.433 4.452 -20.911 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.954 2.854 -21.508 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.256 2.369 -19.851 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.447 2.335 -22.340 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.470 0.237 -19.190 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.894 0.431 -22.619 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.920 -1.679 -19.479 1.00 0.00 H new ATOM 0 HH TYR A 19 3.343 -2.616 -20.837 1.00 0.00 H new ATOM 302 N MET A 20 4.466 2.506 -18.399 1.00 0.00 N ATOM 303 CA MET A 20 3.315 1.975 -17.696 1.00 0.00 C ATOM 304 C MET A 20 2.385 3.127 -17.366 1.00 0.00 C ATOM 305 O MET A 20 1.174 3.063 -17.588 1.00 0.00 O ATOM 306 CB MET A 20 3.776 1.271 -16.430 1.00 0.00 C ATOM 307 CG MET A 20 4.646 0.079 -16.836 1.00 0.00 C ATOM 308 SD MET A 20 3.624 -1.175 -17.642 1.00 0.00 S ATOM 309 CE MET A 20 2.499 -1.469 -16.265 1.00 0.00 C ATOM 0 H MET A 20 5.366 2.230 -18.007 1.00 0.00 H new ATOM 0 HA MET A 20 2.785 1.250 -18.314 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.341 1.956 -15.798 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.918 0.935 -15.848 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.436 0.407 -17.511 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.133 -0.344 -15.957 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.637 -2.484 -15.893 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.708 -0.758 -15.466 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.470 -1.343 -16.602 1.00 0.00 H new ATOM 319 N ALA A 21 2.980 4.202 -16.874 1.00 0.00 N ATOM 320 CA ALA A 21 2.233 5.397 -16.551 1.00 0.00 C ATOM 321 C ALA A 21 1.536 5.886 -17.808 1.00 0.00 C ATOM 322 O ALA A 21 0.409 6.379 -17.761 1.00 0.00 O ATOM 323 CB ALA A 21 3.186 6.460 -16.018 1.00 0.00 C ATOM 0 H ALA A 21 3.981 4.267 -16.691 1.00 0.00 H new ATOM 0 HA ALA A 21 1.487 5.186 -15.785 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.625 7.362 -15.774 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.682 6.087 -15.122 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.933 6.692 -16.777 1.00 0.00 H new ATOM 329 N THR A 22 2.192 5.686 -18.947 1.00 0.00 N ATOM 330 CA THR A 22 1.614 6.049 -20.214 1.00 0.00 C ATOM 331 C THR A 22 0.372 5.191 -20.394 1.00 0.00 C ATOM 332 O THR A 22 -0.693 5.674 -20.777 1.00 0.00 O ATOM 333 CB THR A 22 2.654 5.812 -21.318 1.00 0.00 C ATOM 334 OG1 THR A 22 2.842 7.013 -22.057 1.00 0.00 O ATOM 335 CG2 THR A 22 2.200 4.696 -22.258 1.00 0.00 C ATOM 0 H THR A 22 3.123 5.274 -19.007 1.00 0.00 H new ATOM 0 HA THR A 22 1.330 7.100 -20.260 1.00 0.00 H new ATOM 0 HB THR A 22 3.594 5.513 -20.854 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.507 6.863 -22.761 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.952 4.545 -23.033 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.071 3.773 -21.692 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.253 4.973 -22.721 1.00 0.00 H new ATOM 343 N GLN A 23 0.512 3.916 -20.035 1.00 0.00 N ATOM 344 CA GLN A 23 -0.605 2.989 -20.086 1.00 0.00 C ATOM 345 C GLN A 23 -1.620 3.401 -19.032 1.00 0.00 C ATOM 346 O GLN A 23 -2.685 2.791 -18.896 1.00 0.00 O ATOM 347 CB GLN A 23 -0.136 1.567 -19.782 1.00 0.00 C ATOM 348 CG GLN A 23 0.804 1.075 -20.884 1.00 0.00 C ATOM 349 CD GLN A 23 0.027 0.268 -21.916 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.716 -0.645 -21.555 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.149 0.549 -23.183 1.00 0.00 N ATOM 0 H GLN A 23 1.387 3.507 -19.707 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.044 3.012 -21.083 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.375 1.543 -18.820 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.996 0.902 -19.703 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.288 1.925 -21.365 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.594 0.461 -20.451 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.765 1.306 -23.481 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -0.371 0.012 -23.877 1.00 0.00 H new ATOM 360 N GLY A 24 -1.255 4.419 -18.262 1.00 0.00 N ATOM 361 CA GLY A 24 -2.093 4.903 -17.178 1.00 0.00 C ATOM 362 C GLY A 24 -1.819 4.066 -15.948 1.00 0.00 C ATOM 363 O GLY A 24 -2.441 4.230 -14.900 1.00 0.00 O ATOM 0 H GLY A 24 -0.377 4.927 -18.372 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.882 5.953 -16.976 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.145 4.837 -17.454 1.00 0.00 H new ATOM 367 N VAL A 25 -0.853 3.180 -16.109 1.00 0.00 N ATOM 368 CA VAL A 25 -0.412 2.290 -15.060 1.00 0.00 C ATOM 369 C VAL A 25 0.749 2.935 -14.350 1.00 0.00 C ATOM 370 O VAL A 25 1.861 3.006 -14.861 1.00 0.00 O ATOM 371 CB VAL A 25 -0.018 0.969 -15.701 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.144 -0.075 -14.623 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.110 0.538 -16.693 1.00 0.00 C ATOM 0 H VAL A 25 -0.348 3.060 -16.987 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.197 2.100 -14.328 1.00 0.00 H new ATOM 0 HB VAL A 25 0.924 1.082 -16.237 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.427 -1.025 -15.076 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.920 0.240 -13.926 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.798 -0.194 -14.088 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.830 -0.409 -17.154 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.055 0.418 -16.164 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.220 1.299 -17.466 1.00 0.00 H new ATOM 383 N ILE A 26 0.456 3.466 -13.194 1.00 0.00 N ATOM 384 CA ILE A 26 1.437 4.191 -12.437 1.00 0.00 C ATOM 385 C ILE A 26 2.392 3.312 -11.650 1.00 0.00 C ATOM 386 O ILE A 26 2.020 2.714 -10.639 1.00 0.00 O ATOM 387 CB ILE A 26 0.729 5.120 -11.467 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.529 5.717 -12.115 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.689 6.232 -11.094 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.743 4.835 -11.791 1.00 0.00 C ATOM 0 H ILE A 26 -0.462 3.409 -12.754 1.00 0.00 H new ATOM 0 HA ILE A 26 2.038 4.736 -13.165 1.00 0.00 H new ATOM 0 HB ILE A 26 0.424 4.564 -10.580 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.694 6.730 -11.747 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.396 5.788 -13.195 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.203 6.914 -10.397 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.576 5.805 -10.625 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.980 6.778 -11.992 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.635 5.260 -12.252 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.577 3.830 -12.180 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.880 4.787 -10.711 1.00 0.00 H new ATOM 402 N LEU A 27 3.648 3.327 -12.070 1.00 0.00 N ATOM 403 CA LEU A 27 4.693 2.625 -11.350 1.00 0.00 C ATOM 404 C LEU A 27 5.514 3.693 -10.659 1.00 0.00 C ATOM 405 O LEU A 27 5.075 4.840 -10.569 1.00 0.00 O ATOM 406 CB LEU A 27 5.605 1.815 -12.264 1.00 0.00 C ATOM 407 CG LEU A 27 5.116 0.383 -12.374 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.764 0.119 -13.825 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.237 -0.563 -11.942 1.00 0.00 C ATOM 0 H LEU A 27 3.966 3.818 -12.906 1.00 0.00 H new ATOM 0 HA LEU A 27 4.239 1.914 -10.659 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.636 2.271 -13.253 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.623 1.828 -11.875 1.00 0.00 H new ATOM 0 HG LEU A 27 4.246 0.223 -11.738 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.409 -0.906 -13.933 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.982 0.809 -14.141 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.648 0.264 -14.446 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.892 -1.594 -12.019 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.103 -0.421 -12.589 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.516 -0.349 -10.910 1.00 0.00 H new ATOM 421 N THR A 28 6.702 3.346 -10.214 1.00 0.00 N ATOM 422 CA THR A 28 7.570 4.310 -9.567 1.00 0.00 C ATOM 423 C THR A 28 8.845 3.619 -9.136 1.00 0.00 C ATOM 424 O THR A 28 8.862 2.404 -8.949 1.00 0.00 O ATOM 425 CB THR A 28 6.883 4.914 -8.332 1.00 0.00 C ATOM 426 OG1 THR A 28 5.923 5.889 -8.722 1.00 0.00 O ATOM 427 CG2 THR A 28 7.926 5.573 -7.425 1.00 0.00 C ATOM 0 H THR A 28 7.090 2.406 -10.287 1.00 0.00 H new ATOM 0 HA THR A 28 7.793 5.111 -10.272 1.00 0.00 H new ATOM 0 HB THR A 28 6.379 4.111 -7.793 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.641 5.719 -9.645 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.432 5.999 -6.552 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.652 4.826 -7.103 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.438 6.364 -7.974 1.00 0.00 H new ATOM 435 N ILE A 29 9.894 4.399 -8.966 1.00 0.00 N ATOM 436 CA ILE A 29 11.171 3.864 -8.538 1.00 0.00 C ATOM 437 C ILE A 29 11.364 4.138 -7.052 1.00 0.00 C ATOM 438 O ILE A 29 11.257 5.282 -6.609 1.00 0.00 O ATOM 439 CB ILE A 29 12.302 4.514 -9.345 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.740 5.091 -10.650 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.365 3.468 -9.682 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.178 3.960 -11.521 1.00 0.00 C ATOM 0 H ILE A 29 9.887 5.408 -9.118 1.00 0.00 H new ATOM 0 HA ILE A 29 11.190 2.788 -8.708 1.00 0.00 H new ATOM 0 HB ILE A 29 12.747 5.312 -8.751 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.956 5.816 -10.430 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.523 5.623 -11.190 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.166 3.935 -10.255 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.773 3.053 -8.760 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.915 2.669 -10.271 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.780 4.377 -12.446 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.973 3.251 -11.754 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.381 3.447 -10.982 1.00 0.00 H new ATOM 454 N GLN A 30 11.638 3.093 -6.290 1.00 0.00 N ATOM 455 CA GLN A 30 11.842 3.247 -4.861 1.00 0.00 C ATOM 456 C GLN A 30 13.333 3.357 -4.568 1.00 0.00 C ATOM 457 O GLN A 30 14.153 2.715 -5.223 1.00 0.00 O ATOM 458 CB GLN A 30 11.229 2.059 -4.103 1.00 0.00 C ATOM 459 CG GLN A 30 9.808 2.413 -3.659 1.00 0.00 C ATOM 460 CD GLN A 30 9.828 3.641 -2.757 1.00 0.00 C ATOM 461 OE1 GLN A 30 10.494 3.641 -1.719 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.148 4.696 -3.094 1.00 0.00 N ATOM 0 H GLN A 30 11.724 2.136 -6.634 1.00 0.00 H new ATOM 0 HA GLN A 30 11.346 4.157 -4.524 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.212 1.176 -4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.841 1.813 -3.236 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.184 2.604 -4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.365 1.570 -3.128 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.597 4.695 -3.953 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.165 5.525 -2.500 1.00 0.00 H new ATOM 471 N GLN A 31 13.674 4.195 -3.599 1.00 0.00 N ATOM 472 CA GLN A 31 15.071 4.416 -3.235 1.00 0.00 C ATOM 473 C GLN A 31 15.762 3.105 -2.863 1.00 0.00 C ATOM 474 O GLN A 31 15.521 2.552 -1.785 1.00 0.00 O ATOM 475 CB GLN A 31 15.145 5.381 -2.047 1.00 0.00 C ATOM 476 CG GLN A 31 16.597 5.821 -1.834 1.00 0.00 C ATOM 477 CD GLN A 31 16.819 7.213 -2.412 1.00 0.00 C ATOM 478 OE1 GLN A 31 17.634 7.977 -1.893 1.00 0.00 O ATOM 479 NE2 GLN A 31 16.150 7.588 -3.463 1.00 0.00 N ATOM 0 H GLN A 31 13.005 4.734 -3.050 1.00 0.00 H new ATOM 0 HA GLN A 31 15.583 4.842 -4.098 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.514 6.250 -2.232 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.765 4.897 -1.147 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.832 5.820 -0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.273 5.110 -2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.476 6.954 -3.891 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.300 8.516 -3.859 1.00 0.00 H new ATOM 488 N HIS A 32 16.636 2.630 -3.746 1.00 0.00 N ATOM 489 CA HIS A 32 17.382 1.396 -3.507 1.00 0.00 C ATOM 490 C HIS A 32 18.513 1.267 -4.516 1.00 0.00 C ATOM 491 O HIS A 32 18.583 2.033 -5.479 1.00 0.00 O ATOM 492 CB HIS A 32 16.464 0.173 -3.620 1.00 0.00 C ATOM 493 CG HIS A 32 16.260 -0.427 -2.258 1.00 0.00 C ATOM 494 ND1 HIS A 32 16.006 0.353 -1.142 1.00 0.00 N ATOM 495 CD2 HIS A 32 16.287 -1.722 -1.814 1.00 0.00 C ATOM 496 CE1 HIS A 32 15.895 -0.474 -0.087 1.00 0.00 C ATOM 497 NE2 HIS A 32 16.058 -1.750 -0.441 1.00 0.00 N ATOM 0 H HIS A 32 16.846 3.082 -4.636 1.00 0.00 H new ATOM 0 HA HIS A 32 17.792 1.439 -2.498 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.505 0.463 -4.049 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.903 -0.564 -4.292 1.00 0.00 H new ATOM 0 HD1 HIS A 32 15.919 1.369 -1.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.460 -2.589 -2.434 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.698 -0.145 0.923 1.00 0.00 H new ATOM 505 N ASN A 33 19.390 0.295 -4.296 1.00 0.00 N ATOM 506 CA ASN A 33 20.509 0.083 -5.205 1.00 0.00 C ATOM 507 C ASN A 33 19.995 -0.272 -6.595 1.00 0.00 C ATOM 508 O ASN A 33 20.434 0.301 -7.593 1.00 0.00 O ATOM 509 CB ASN A 33 21.418 -1.039 -4.691 1.00 0.00 C ATOM 510 CG ASN A 33 22.829 -0.873 -5.254 1.00 0.00 C ATOM 511 OD1 ASN A 33 23.804 -1.282 -4.620 1.00 0.00 O ATOM 512 ND2 ASN A 33 23.002 -0.306 -6.414 1.00 0.00 N ATOM 0 H ASN A 33 19.350 -0.351 -3.507 1.00 0.00 H new ATOM 0 HA ASN A 33 21.086 1.006 -5.258 1.00 0.00 H new ATOM 0 HB2 ASN A 33 21.449 -1.022 -3.602 1.00 0.00 H new ATOM 0 HB3 ASN A 33 21.013 -2.008 -4.983 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.942 -0.201 -6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.197 0.033 -6.941 1.00 0.00 H new ATOM 519 N GLN A 34 19.052 -1.211 -6.653 1.00 0.00 N ATOM 520 CA GLN A 34 18.468 -1.625 -7.928 1.00 0.00 C ATOM 521 C GLN A 34 17.061 -1.056 -8.050 1.00 0.00 C ATOM 522 O GLN A 34 16.119 -1.589 -7.466 1.00 0.00 O ATOM 523 CB GLN A 34 18.426 -3.157 -8.035 1.00 0.00 C ATOM 524 CG GLN A 34 19.777 -3.750 -7.609 1.00 0.00 C ATOM 525 CD GLN A 34 20.921 -3.027 -8.310 1.00 0.00 C ATOM 526 OE1 GLN A 34 21.922 -2.702 -7.677 1.00 0.00 O ATOM 527 NE2 GLN A 34 20.833 -2.752 -9.580 1.00 0.00 N ATOM 0 H GLN A 34 18.678 -1.697 -5.838 1.00 0.00 H new ATOM 0 HA GLN A 34 19.088 -1.243 -8.739 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.631 -3.552 -7.403 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.196 -3.452 -9.059 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.893 -3.666 -6.528 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.807 -4.812 -7.851 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.001 -3.023 -10.104 1.00 0.00 H new ATOM 0 HE22 GLN A 34 21.596 -2.266 -10.051 1.00 0.00 H new ATOM 536 N SER A 35 16.949 0.026 -8.808 1.00 0.00 N ATOM 537 CA SER A 35 15.678 0.711 -9.037 1.00 0.00 C ATOM 538 C SER A 35 14.464 -0.147 -8.700 1.00 0.00 C ATOM 539 O SER A 35 13.912 -0.819 -9.572 1.00 0.00 O ATOM 540 CB SER A 35 15.632 1.146 -10.496 1.00 0.00 C ATOM 541 OG SER A 35 16.902 1.676 -10.856 1.00 0.00 O ATOM 0 H SER A 35 17.740 0.458 -9.285 1.00 0.00 H new ATOM 0 HA SER A 35 15.629 1.570 -8.368 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.382 0.299 -11.135 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.855 1.896 -10.642 1.00 0.00 H new ATOM 0 HG SER A 35 17.038 2.535 -10.404 1.00 0.00 H new ATOM 547 N ASP A 36 14.024 -0.091 -7.440 1.00 0.00 N ATOM 548 CA ASP A 36 12.838 -0.838 -7.039 1.00 0.00 C ATOM 549 C ASP A 36 11.652 -0.191 -7.712 1.00 0.00 C ATOM 550 O ASP A 36 11.304 0.949 -7.405 1.00 0.00 O ATOM 551 CB ASP A 36 12.620 -0.799 -5.519 1.00 0.00 C ATOM 552 CG ASP A 36 13.502 -1.807 -4.785 1.00 0.00 C ATOM 553 OD1 ASP A 36 14.165 -2.591 -5.435 1.00 0.00 O ATOM 554 OD2 ASP A 36 13.487 -1.785 -3.565 1.00 0.00 O ATOM 0 H ASP A 36 14.463 0.453 -6.697 1.00 0.00 H new ATOM 0 HA ASP A 36 12.961 -1.881 -7.329 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.832 0.204 -5.149 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.573 -1.006 -5.298 1.00 0.00 H new ATOM 559 N VAL A 37 11.052 -0.898 -8.640 1.00 0.00 N ATOM 560 CA VAL A 37 9.928 -0.361 -9.370 1.00 0.00 C ATOM 561 C VAL A 37 8.624 -0.789 -8.712 1.00 0.00 C ATOM 562 O VAL A 37 8.270 -1.971 -8.699 1.00 0.00 O ATOM 563 CB VAL A 37 9.990 -0.826 -10.826 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.635 0.328 -11.752 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.408 -1.284 -11.156 1.00 0.00 C ATOM 0 H VAL A 37 11.322 -1.845 -8.907 1.00 0.00 H new ATOM 0 HA VAL A 37 9.971 0.728 -9.354 1.00 0.00 H new ATOM 0 HB VAL A 37 9.285 -1.646 -10.963 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.681 -0.009 -12.788 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.627 0.677 -11.528 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.343 1.144 -11.604 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.451 -1.615 -12.194 1.00 0.00 H new ATOM 0 HG22 VAL A 37 12.101 -0.455 -11.010 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.686 -2.109 -10.500 1.00 0.00 H new ATOM 575 N TRP A 38 7.929 0.182 -8.146 1.00 0.00 N ATOM 576 CA TRP A 38 6.676 -0.084 -7.462 1.00 0.00 C ATOM 577 C TRP A 38 5.496 0.340 -8.319 1.00 0.00 C ATOM 578 O TRP A 38 5.641 1.164 -9.220 1.00 0.00 O ATOM 579 CB TRP A 38 6.632 0.696 -6.149 1.00 0.00 C ATOM 580 CG TRP A 38 7.394 -0.010 -5.093 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.662 -0.466 -5.187 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.939 -0.317 -3.765 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.004 -1.052 -3.981 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.964 -0.986 -3.071 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.732 -0.080 -3.111 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.793 -1.406 -1.753 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.546 -0.495 -1.802 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.573 -1.162 -1.113 1.00 0.00 C ATOM 0 H TRP A 38 8.211 1.162 -8.147 1.00 0.00 H new ATOM 0 HA TRP A 38 6.613 -1.155 -7.268 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.047 1.693 -6.299 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.597 0.826 -5.832 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.300 -0.387 -6.055 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.910 -1.479 -3.787 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.934 0.432 -3.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.592 -1.913 -1.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.605 -0.304 -1.308 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.421 -1.485 -0.094 1.00 0.00 H new ATOM 599 N LEU A 39 4.325 -0.206 -8.011 1.00 0.00 N ATOM 600 CA LEU A 39 3.107 0.140 -8.729 1.00 0.00 C ATOM 601 C LEU A 39 2.188 0.940 -7.827 1.00 0.00 C ATOM 602 O LEU A 39 2.070 0.670 -6.630 1.00 0.00 O ATOM 603 CB LEU A 39 2.367 -1.109 -9.212 1.00 0.00 C ATOM 604 CG LEU A 39 1.007 -0.719 -9.785 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.179 -0.032 -11.140 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.193 -1.978 -9.975 1.00 0.00 C ATOM 0 H LEU A 39 4.195 -0.891 -7.267 1.00 0.00 H new ATOM 0 HA LEU A 39 3.392 0.732 -9.599 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.958 -1.621 -9.971 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.236 -1.807 -8.385 1.00 0.00 H new ATOM 0 HG LEU A 39 0.508 -0.032 -9.101 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.201 0.240 -11.537 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.784 0.866 -11.018 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.675 -0.712 -11.833 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.784 -1.721 -10.384 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.711 -2.646 -10.664 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.064 -2.477 -9.014 1.00 0.00 H new ATOM 618 N ALA A 40 1.519 1.904 -8.422 1.00 0.00 N ATOM 619 CA ALA A 40 0.575 2.733 -7.701 1.00 0.00 C ATOM 620 C ALA A 40 -0.810 2.273 -8.091 1.00 0.00 C ATOM 621 O ALA A 40 -1.691 2.090 -7.250 1.00 0.00 O ATOM 622 CB ALA A 40 0.767 4.198 -8.077 1.00 0.00 C ATOM 0 H ALA A 40 1.612 2.135 -9.411 1.00 0.00 H new ATOM 0 HA ALA A 40 0.724 2.643 -6.625 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.052 4.811 -7.529 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.781 4.509 -7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.606 4.323 -9.148 1.00 0.00 H new ATOM 628 N ASP A 41 -0.971 2.050 -9.384 1.00 0.00 N ATOM 629 CA ASP A 41 -2.228 1.568 -9.924 1.00 0.00 C ATOM 630 C ASP A 41 -2.399 0.107 -9.560 1.00 0.00 C ATOM 631 O ASP A 41 -2.561 -0.716 -10.439 1.00 0.00 O ATOM 632 CB ASP A 41 -2.213 1.675 -11.452 1.00 0.00 C ATOM 633 CG ASP A 41 -3.634 1.768 -11.998 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.568 1.511 -11.253 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.772 2.082 -13.165 1.00 0.00 O ATOM 0 H ASP A 41 -0.242 2.196 -10.082 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.041 2.167 -9.514 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.643 2.553 -11.755 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.710 0.807 -11.878 1.00 0.00 H new ATOM 640 N GLU A 42 -2.328 -0.216 -8.275 1.00 0.00 N ATOM 641 CA GLU A 42 -2.440 -1.603 -7.835 1.00 0.00 C ATOM 642 C GLU A 42 -3.416 -2.396 -8.691 1.00 0.00 C ATOM 643 O GLU A 42 -3.223 -3.592 -8.917 1.00 0.00 O ATOM 644 CB GLU A 42 -2.823 -1.642 -6.365 1.00 0.00 C ATOM 645 CG GLU A 42 -1.531 -1.468 -5.569 1.00 0.00 C ATOM 646 CD GLU A 42 -1.804 -0.832 -4.214 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.506 -1.437 -3.427 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.293 0.249 -3.970 1.00 0.00 O ATOM 0 H GLU A 42 -2.194 0.459 -7.522 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.469 -2.083 -7.958 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.533 -0.849 -6.129 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.306 -2.587 -6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.053 -2.438 -5.429 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.834 -0.847 -6.132 1.00 0.00 H new ATOM 655 N SER A 43 -4.415 -1.725 -9.223 1.00 0.00 N ATOM 656 CA SER A 43 -5.355 -2.379 -10.115 1.00 0.00 C ATOM 657 C SER A 43 -4.565 -3.088 -11.215 1.00 0.00 C ATOM 658 O SER A 43 -4.950 -4.141 -11.730 1.00 0.00 O ATOM 659 CB SER A 43 -6.241 -1.318 -10.748 1.00 0.00 C ATOM 660 OG SER A 43 -6.080 -0.086 -10.043 1.00 0.00 O ATOM 0 H SER A 43 -4.599 -0.735 -9.057 1.00 0.00 H new ATOM 0 HA SER A 43 -5.965 -3.097 -9.568 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.978 -1.187 -11.798 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.284 -1.634 -10.718 1.00 0.00 H new ATOM 0 HG SER A 43 -5.365 0.439 -10.460 1.00 0.00 H new ATOM 666 N GLN A 44 -3.459 -2.451 -11.560 1.00 0.00 N ATOM 667 CA GLN A 44 -2.550 -2.897 -12.581 1.00 0.00 C ATOM 668 C GLN A 44 -1.448 -3.790 -12.016 1.00 0.00 C ATOM 669 O GLN A 44 -0.650 -4.327 -12.768 1.00 0.00 O ATOM 670 CB GLN A 44 -1.910 -1.659 -13.171 1.00 0.00 C ATOM 671 CG GLN A 44 -2.791 -1.041 -14.251 1.00 0.00 C ATOM 672 CD GLN A 44 -4.273 -1.219 -13.954 1.00 0.00 C ATOM 673 OE1 GLN A 44 -4.815 -2.320 -14.067 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.972 -0.185 -13.605 1.00 0.00 N ATOM 0 H GLN A 44 -3.167 -1.580 -11.117 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.099 -3.479 -13.321 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.731 -0.928 -12.382 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.939 -1.915 -13.594 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.565 0.022 -14.338 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.557 -1.497 -15.213 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.523 0.726 -13.512 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.971 -0.282 -13.424 1.00 0.00 H new ATOM 683 N ALA A 45 -1.393 -3.924 -10.699 1.00 0.00 N ATOM 684 CA ALA A 45 -0.357 -4.744 -10.059 1.00 0.00 C ATOM 685 C ALA A 45 -0.085 -5.976 -10.884 1.00 0.00 C ATOM 686 O ALA A 45 0.980 -6.128 -11.484 1.00 0.00 O ATOM 687 CB ALA A 45 -0.858 -5.185 -8.697 1.00 0.00 C ATOM 0 H ALA A 45 -2.045 -3.482 -10.051 1.00 0.00 H new ATOM 0 HA ALA A 45 0.557 -4.157 -9.968 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.098 -5.796 -8.210 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.066 -4.308 -8.084 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.771 -5.769 -8.817 1.00 0.00 H new ATOM 693 N GLU A 46 -1.081 -6.818 -10.926 1.00 0.00 N ATOM 694 CA GLU A 46 -1.031 -8.039 -11.693 1.00 0.00 C ATOM 695 C GLU A 46 -0.547 -7.730 -13.096 1.00 0.00 C ATOM 696 O GLU A 46 0.295 -8.433 -13.658 1.00 0.00 O ATOM 697 CB GLU A 46 -2.447 -8.571 -11.752 1.00 0.00 C ATOM 698 CG GLU A 46 -3.345 -7.484 -12.367 1.00 0.00 C ATOM 699 CD GLU A 46 -4.792 -7.732 -11.991 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.084 -7.730 -10.811 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.592 -7.914 -12.887 1.00 0.00 O ATOM 0 H GLU A 46 -1.959 -6.678 -10.426 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.354 -8.765 -11.243 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.486 -9.480 -12.352 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.797 -8.832 -10.753 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.033 -6.501 -12.015 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.238 -7.483 -13.452 1.00 0.00 H new ATOM 708 N ARG A 47 -1.087 -6.645 -13.635 1.00 0.00 N ATOM 709 CA ARG A 47 -0.729 -6.191 -14.959 1.00 0.00 C ATOM 710 C ARG A 47 0.737 -5.899 -14.984 1.00 0.00 C ATOM 711 O ARG A 47 1.517 -6.616 -15.584 1.00 0.00 O ATOM 712 CB ARG A 47 -1.493 -4.914 -15.301 1.00 0.00 C ATOM 713 CG ARG A 47 -1.688 -4.803 -16.806 1.00 0.00 C ATOM 714 CD ARG A 47 -1.277 -3.398 -17.225 1.00 0.00 C ATOM 715 NE ARG A 47 -2.258 -2.838 -18.160 1.00 0.00 N ATOM 716 CZ ARG A 47 -1.901 -2.219 -19.293 1.00 0.00 C ATOM 717 NH1 ARG A 47 -0.649 -2.110 -19.637 1.00 0.00 N ATOM 718 NH2 ARG A 47 -2.821 -1.730 -20.082 1.00 0.00 N ATOM 0 H ARG A 47 -1.780 -6.063 -13.165 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.979 -6.963 -15.686 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.462 -4.917 -14.801 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.947 -4.046 -14.933 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.086 -5.548 -17.325 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.728 -4.992 -17.072 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.196 -2.758 -16.346 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.293 -3.424 -17.692 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.250 -2.923 -17.939 1.00 0.00 H new ATOM 0 HH11 ARG A 47 0.080 -2.500 -19.039 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.398 -1.635 -20.504 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.806 -1.820 -19.834 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.554 -1.258 -20.946 1.00 0.00 H new ATOM 732 N VAL A 48 1.085 -4.850 -14.296 1.00 0.00 N ATOM 733 CA VAL A 48 2.448 -4.419 -14.186 1.00 0.00 C ATOM 734 C VAL A 48 3.359 -5.584 -13.876 1.00 0.00 C ATOM 735 O VAL A 48 4.304 -5.872 -14.612 1.00 0.00 O ATOM 736 CB VAL A 48 2.500 -3.397 -13.079 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.884 -2.805 -13.027 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.474 -2.327 -13.393 1.00 0.00 C ATOM 0 H VAL A 48 0.422 -4.263 -13.790 1.00 0.00 H new ATOM 0 HA VAL A 48 2.790 -3.989 -15.128 1.00 0.00 H new ATOM 0 HB VAL A 48 2.279 -3.847 -12.111 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.933 -2.064 -12.229 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.610 -3.594 -12.834 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.112 -2.328 -13.980 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.486 -1.570 -12.609 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.714 -1.863 -14.350 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.483 -2.778 -13.447 1.00 0.00 H new ATOM 748 N ARG A 49 3.070 -6.251 -12.783 1.00 0.00 N ATOM 749 CA ARG A 49 3.874 -7.392 -12.390 1.00 0.00 C ATOM 750 C ARG A 49 3.994 -8.363 -13.562 1.00 0.00 C ATOM 751 O ARG A 49 5.055 -8.948 -13.798 1.00 0.00 O ATOM 752 CB ARG A 49 3.250 -8.113 -11.199 1.00 0.00 C ATOM 753 CG ARG A 49 3.452 -7.310 -9.929 1.00 0.00 C ATOM 754 CD ARG A 49 2.920 -8.132 -8.767 1.00 0.00 C ATOM 755 NE ARG A 49 4.007 -8.830 -8.087 1.00 0.00 N ATOM 756 CZ ARG A 49 3.761 -9.841 -7.257 1.00 0.00 C ATOM 757 NH1 ARG A 49 2.527 -10.212 -7.041 1.00 0.00 N ATOM 758 NH2 ARG A 49 4.748 -10.445 -6.652 1.00 0.00 N ATOM 0 H ARG A 49 2.296 -6.030 -12.156 1.00 0.00 H new ATOM 0 HA ARG A 49 4.862 -7.033 -12.102 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.185 -8.265 -11.375 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.699 -9.100 -11.088 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.508 -7.084 -9.784 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.928 -6.356 -9.993 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.402 -7.482 -8.062 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.189 -8.854 -9.131 1.00 0.00 H new ATOM 0 HE ARG A 49 4.971 -8.538 -8.251 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.760 -9.728 -7.507 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.331 -10.986 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.708 -10.142 -6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.559 -11.220 -6.016 1.00 0.00 H new ATOM 772 N ALA A 50 2.896 -8.516 -14.301 1.00 0.00 N ATOM 773 CA ALA A 50 2.874 -9.399 -15.468 1.00 0.00 C ATOM 774 C ALA A 50 3.578 -8.720 -16.626 1.00 0.00 C ATOM 775 O ALA A 50 4.440 -9.303 -17.284 1.00 0.00 O ATOM 776 CB ALA A 50 1.431 -9.693 -15.871 1.00 0.00 C ATOM 0 H ALA A 50 2.012 -8.042 -14.114 1.00 0.00 H new ATOM 0 HA ALA A 50 3.380 -10.332 -15.218 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.423 -10.351 -16.740 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.914 -10.179 -15.043 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.925 -8.760 -16.117 1.00 0.00 H new ATOM 782 N GLU A 51 3.197 -7.469 -16.846 1.00 0.00 N ATOM 783 CA GLU A 51 3.768 -6.651 -17.895 1.00 0.00 C ATOM 784 C GLU A 51 5.221 -6.953 -18.038 1.00 0.00 C ATOM 785 O GLU A 51 5.658 -7.399 -19.066 1.00 0.00 O ATOM 786 CB GLU A 51 3.609 -5.174 -17.542 1.00 0.00 C ATOM 787 CG GLU A 51 2.156 -4.763 -17.748 1.00 0.00 C ATOM 788 CD GLU A 51 2.056 -3.927 -19.003 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.536 -4.382 -20.018 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.514 -2.841 -18.931 1.00 0.00 O ATOM 0 H GLU A 51 2.480 -6.996 -16.297 1.00 0.00 H new ATOM 0 HA GLU A 51 3.251 -6.868 -18.830 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.905 -5.001 -16.507 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.263 -4.566 -18.167 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.523 -5.646 -17.832 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.799 -4.196 -16.888 1.00 0.00 H new ATOM 797 N LEU A 52 5.958 -6.680 -17.001 1.00 0.00 N ATOM 798 CA LEU A 52 7.389 -6.891 -17.014 1.00 0.00 C ATOM 799 C LEU A 52 7.827 -8.068 -17.862 1.00 0.00 C ATOM 800 O LEU A 52 8.431 -7.868 -18.914 1.00 0.00 O ATOM 801 CB LEU A 52 7.880 -7.003 -15.595 1.00 0.00 C ATOM 802 CG LEU A 52 7.550 -5.676 -14.923 1.00 0.00 C ATOM 803 CD1 LEU A 52 8.116 -5.662 -13.527 1.00 0.00 C ATOM 804 CD2 LEU A 52 8.149 -4.516 -15.736 1.00 0.00 C ATOM 0 H LEU A 52 5.594 -6.307 -16.124 1.00 0.00 H new ATOM 0 HA LEU A 52 7.848 -6.027 -17.494 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.394 -7.831 -15.080 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.952 -7.196 -15.569 1.00 0.00 H new ATOM 0 HG LEU A 52 6.467 -5.558 -14.876 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.879 -4.712 -13.048 1.00 0.00 H new ATOM 0 HD12 LEU A 52 7.681 -6.478 -12.950 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.198 -5.786 -13.572 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.910 -3.570 -15.251 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.231 -4.632 -15.792 1.00 0.00 H new ATOM 0 HD23 LEU A 52 7.731 -4.523 -16.743 1.00 0.00 H new ATOM 816 N ALA A 53 7.535 -9.287 -17.435 1.00 0.00 N ATOM 817 CA ALA A 53 7.935 -10.440 -18.231 1.00 0.00 C ATOM 818 C ALA A 53 7.526 -10.228 -19.677 1.00 0.00 C ATOM 819 O ALA A 53 8.071 -10.848 -20.583 1.00 0.00 O ATOM 820 CB ALA A 53 7.303 -11.712 -17.702 1.00 0.00 C ATOM 0 H ALA A 53 7.039 -9.502 -16.570 1.00 0.00 H new ATOM 0 HA ALA A 53 9.018 -10.543 -18.166 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.618 -12.557 -18.314 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.618 -11.873 -16.671 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.217 -11.622 -17.740 1.00 0.00 H new ATOM 826 N ARG A 54 6.591 -9.318 -19.886 1.00 0.00 N ATOM 827 CA ARG A 54 6.156 -8.980 -21.234 1.00 0.00 C ATOM 828 C ARG A 54 6.901 -7.724 -21.662 1.00 0.00 C ATOM 829 O ARG A 54 7.529 -7.681 -22.697 1.00 0.00 O ATOM 830 CB ARG A 54 4.642 -8.760 -21.295 1.00 0.00 C ATOM 831 CG ARG A 54 3.925 -9.930 -20.611 1.00 0.00 C ATOM 832 CD ARG A 54 2.452 -9.576 -20.380 1.00 0.00 C ATOM 833 NE ARG A 54 2.021 -8.540 -21.317 1.00 0.00 N ATOM 834 CZ ARG A 54 1.318 -7.479 -20.922 1.00 0.00 C ATOM 835 NH1 ARG A 54 0.988 -7.328 -19.664 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.951 -6.594 -21.803 1.00 0.00 N ATOM 0 H ARG A 54 6.119 -8.801 -19.145 1.00 0.00 H new ATOM 0 HA ARG A 54 6.380 -9.805 -21.911 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.380 -7.823 -20.804 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.318 -8.678 -22.332 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.000 -10.825 -21.228 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.407 -10.157 -19.660 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.834 -10.466 -20.503 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.311 -9.230 -19.356 1.00 0.00 H new ATOM 0 HE ARG A 54 2.266 -8.632 -22.303 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.269 -8.026 -18.976 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.450 -6.512 -19.372 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.202 -6.717 -22.784 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.413 -5.778 -21.512 1.00 0.00 H new ATOM 850 N PHE A 55 6.841 -6.720 -20.815 1.00 0.00 N ATOM 851 CA PHE A 55 7.511 -5.457 -21.039 1.00 0.00 C ATOM 852 C PHE A 55 8.982 -5.697 -21.348 1.00 0.00 C ATOM 853 O PHE A 55 9.624 -4.927 -22.060 1.00 0.00 O ATOM 854 CB PHE A 55 7.328 -4.619 -19.777 1.00 0.00 C ATOM 855 CG PHE A 55 8.559 -3.830 -19.424 1.00 0.00 C ATOM 856 CD1 PHE A 55 8.839 -2.657 -20.104 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.387 -4.251 -18.383 1.00 0.00 C ATOM 858 CE1 PHE A 55 9.956 -1.893 -19.746 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.506 -3.503 -18.022 1.00 0.00 C ATOM 860 CZ PHE A 55 10.792 -2.316 -18.704 1.00 0.00 C ATOM 0 H PHE A 55 6.319 -6.758 -19.940 1.00 0.00 H new ATOM 0 HA PHE A 55 7.090 -4.929 -21.894 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.491 -3.936 -19.917 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.069 -5.274 -18.945 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.197 -2.332 -20.909 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.159 -5.164 -17.853 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.174 -0.976 -20.274 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.148 -3.838 -17.221 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.654 -1.727 -18.428 1.00 0.00 H new ATOM 870 N LEU A 56 9.502 -6.775 -20.794 1.00 0.00 N ATOM 871 CA LEU A 56 10.894 -7.154 -20.994 1.00 0.00 C ATOM 872 C LEU A 56 11.115 -7.666 -22.411 1.00 0.00 C ATOM 873 O LEU A 56 11.934 -7.139 -23.164 1.00 0.00 O ATOM 874 CB LEU A 56 11.249 -8.279 -20.016 1.00 0.00 C ATOM 875 CG LEU A 56 11.649 -7.733 -18.648 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.299 -6.255 -18.549 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.893 -8.519 -17.579 1.00 0.00 C ATOM 0 H LEU A 56 8.977 -7.412 -20.195 1.00 0.00 H new ATOM 0 HA LEU A 56 11.520 -6.278 -20.826 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.395 -8.948 -19.905 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.067 -8.872 -20.425 1.00 0.00 H new ATOM 0 HG LEU A 56 12.724 -7.840 -18.505 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.589 -5.877 -17.569 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.832 -5.702 -19.323 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.225 -6.126 -18.684 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.164 -8.145 -16.592 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.820 -8.399 -17.730 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.154 -9.575 -17.651 1.00 0.00 H new ATOM 889 N GLU A 57 10.396 -8.721 -22.743 1.00 0.00 N ATOM 890 CA GLU A 57 10.520 -9.363 -24.047 1.00 0.00 C ATOM 891 C GLU A 57 9.461 -8.893 -25.030 1.00 0.00 C ATOM 892 O GLU A 57 9.432 -9.363 -26.171 1.00 0.00 O ATOM 893 CB GLU A 57 10.380 -10.886 -23.900 1.00 0.00 C ATOM 894 CG GLU A 57 10.170 -11.282 -22.425 1.00 0.00 C ATOM 895 CD GLU A 57 11.499 -11.319 -21.677 1.00 0.00 C ATOM 896 OE1 GLU A 57 12.499 -10.919 -22.247 1.00 0.00 O ATOM 897 OE2 GLU A 57 11.500 -11.761 -20.546 1.00 0.00 O ATOM 0 H GLU A 57 9.713 -9.158 -22.125 1.00 0.00 H new ATOM 0 HA GLU A 57 11.503 -9.091 -24.433 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.539 -11.237 -24.498 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.273 -11.376 -24.288 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.498 -10.570 -21.945 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.691 -12.259 -22.371 1.00 0.00 H new ATOM 904 N ASN A 58 8.556 -8.030 -24.603 1.00 0.00 N ATOM 905 CA ASN A 58 7.490 -7.621 -25.513 1.00 0.00 C ATOM 906 C ASN A 58 6.804 -6.303 -25.150 1.00 0.00 C ATOM 907 O ASN A 58 5.577 -6.224 -25.156 1.00 0.00 O ATOM 908 CB ASN A 58 6.448 -8.736 -25.550 1.00 0.00 C ATOM 909 CG ASN A 58 6.692 -9.631 -26.756 1.00 0.00 C ATOM 910 OD1 ASN A 58 6.780 -10.850 -26.615 1.00 0.00 O ATOM 911 ND2 ASN A 58 6.819 -9.100 -27.934 1.00 0.00 N ATOM 0 H ASN A 58 8.531 -7.611 -23.673 1.00 0.00 H new ATOM 0 HA ASN A 58 7.955 -7.448 -26.483 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.499 -9.324 -24.633 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.447 -8.309 -25.600 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.992 -9.694 -28.745 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.746 -8.089 -28.048 1.00 0.00 H new ATOM 918 N PRO A 59 7.541 -5.260 -24.908 1.00 0.00 N ATOM 919 CA PRO A 59 6.940 -3.927 -24.635 1.00 0.00 C ATOM 920 C PRO A 59 6.509 -3.286 -25.952 1.00 0.00 C ATOM 921 O PRO A 59 6.397 -3.974 -26.970 1.00 0.00 O ATOM 922 CB PRO A 59 8.090 -3.136 -24.015 1.00 0.00 C ATOM 923 CG PRO A 59 9.329 -3.747 -24.589 1.00 0.00 C ATOM 924 CD PRO A 59 9.010 -5.225 -24.850 1.00 0.00 C ATOM 0 HA PRO A 59 6.061 -3.969 -23.992 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.020 -2.077 -24.263 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.080 -3.210 -22.928 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.617 -3.244 -25.512 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.166 -3.648 -23.898 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.456 -5.572 -25.782 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.395 -5.864 -24.055 1.00 0.00 H new ATOM 932 N ALA A 60 6.331 -1.971 -25.946 1.00 0.00 N ATOM 933 CA ALA A 60 5.982 -1.248 -27.164 1.00 0.00 C ATOM 934 C ALA A 60 4.524 -1.439 -27.591 1.00 0.00 C ATOM 935 O ALA A 60 3.925 -0.519 -28.153 1.00 0.00 O ATOM 936 CB ALA A 60 6.912 -1.703 -28.297 1.00 0.00 C ATOM 0 H ALA A 60 6.422 -1.385 -25.116 1.00 0.00 H new ATOM 0 HA ALA A 60 6.106 -0.186 -26.953 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.659 -1.168 -29.212 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.946 -1.490 -28.026 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.792 -2.774 -28.458 1.00 0.00 H new ATOM 942 N ASP A 61 3.957 -2.617 -27.361 1.00 0.00 N ATOM 943 CA ASP A 61 2.573 -2.873 -27.768 1.00 0.00 C ATOM 944 C ASP A 61 1.585 -2.492 -26.664 1.00 0.00 C ATOM 945 O ASP A 61 1.721 -1.442 -26.031 1.00 0.00 O ATOM 946 CB ASP A 61 2.406 -4.349 -28.160 1.00 0.00 C ATOM 947 CG ASP A 61 2.301 -5.229 -26.923 1.00 0.00 C ATOM 948 OD1 ASP A 61 3.224 -5.222 -26.136 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.299 -5.907 -26.786 1.00 0.00 O ATOM 0 H ASP A 61 4.421 -3.401 -26.903 1.00 0.00 H new ATOM 0 HA ASP A 61 2.352 -2.249 -28.634 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.513 -4.468 -28.773 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.254 -4.667 -28.767 1.00 0.00 H new ATOM 954 N LEU A 62 0.591 -3.349 -26.448 1.00 0.00 N ATOM 955 CA LEU A 62 -0.430 -3.124 -25.433 1.00 0.00 C ATOM 956 C LEU A 62 -1.378 -2.000 -25.838 1.00 0.00 C ATOM 957 O LEU A 62 -1.251 -0.862 -25.376 1.00 0.00 O ATOM 958 CB LEU A 62 0.214 -2.804 -24.090 1.00 0.00 C ATOM 959 CG LEU A 62 -0.283 -3.803 -23.050 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.580 -3.687 -21.806 1.00 0.00 C ATOM 961 CD2 LEU A 62 -1.745 -3.509 -22.694 1.00 0.00 C ATOM 0 H LEU A 62 0.472 -4.217 -26.971 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.011 -4.042 -25.340 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.300 -2.854 -24.172 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.036 -1.788 -23.785 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.218 -4.813 -23.454 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.233 -4.397 -21.055 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.617 -3.906 -22.061 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.510 -2.675 -21.408 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.090 -4.228 -21.951 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.825 -2.501 -22.288 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.361 -3.589 -23.590 1.00 0.00 H new ATOM 973 N ASP A 63 -2.337 -2.342 -26.689 1.00 0.00 N ATOM 974 CA ASP A 63 -3.334 -1.387 -27.159 1.00 0.00 C ATOM 975 C ASP A 63 -4.630 -2.129 -27.454 1.00 0.00 C ATOM 976 O ASP A 63 -4.576 -3.085 -28.202 1.00 0.00 O ATOM 977 CB ASP A 63 -2.845 -0.680 -28.426 1.00 0.00 C ATOM 978 CG ASP A 63 -3.075 0.817 -28.309 1.00 0.00 C ATOM 979 OD1 ASP A 63 -2.373 1.451 -27.541 1.00 0.00 O ATOM 980 OD2 ASP A 63 -3.951 1.316 -28.989 1.00 0.00 O ATOM 0 H ASP A 63 -2.446 -3.282 -27.071 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.501 -0.636 -26.387 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.785 -0.882 -28.579 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.373 -1.070 -29.296 1.00 0.00 H new TER 985 ASP A 63