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 19 TYR OH : rot 174:sc= -0.893! USER MOD Set 1.2: A 23 GLN : amide:sc= -7.32! C(o=-8.2!,f=-10!) USER MOD Set 2.1: A 3 MET CE :methyl 174:sc= -0.495 (180deg=-0.613) USER MOD Set 2.2: A 6 SER OG : rot 180:sc= -0.161 USER MOD Single : A 1 MET CE :methyl -168:sc= 0 (180deg=-0.385) USER MOD Single : A 1 MET N :NH3+ 179:sc= 0.85 (180deg=0.785) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.646 USER MOD Single : A 9 ASN : amide:sc= -0.0523 K(o=-0.052,f=-2.6!) USER MOD Single : A 14 GLN : amide:sc= -4.21! K(o=-4.2!,f=-0.65) USER MOD Single : A 20 MET CE :methyl -169:sc= -11.8! (180deg=-12.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 64:sc= 0.464! USER MOD Single : A 30 GLN : amide:sc= -0.225 K(o=-0.23,f=-4.3!) USER MOD Single : A 31 GLN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -2.23! C(o=-2.2!,f=-9.3!) USER MOD Single : A 33 ASN : amide:sc= 0.851 K(o=0.85,f=-0.48) USER MOD Single : A 34 GLN : amide:sc= -0.911 K(o=-0.91,f=-4.9!) USER MOD Single : A 35 SER OG : rot 114:sc= 0.483 USER MOD Single : A 43 SER OG : rot 122:sc= 1.32 USER MOD Single : A 44 GLN : amide:sc= -3.92! C(o=-3.9!,f=-11!) USER MOD Single : A 58 ASN : amide:sc= -0.604 X(o=-0.6,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.073 1.452 -2.542 1.00 0.00 N ATOM 2 CA MET A 1 1.472 1.283 -3.018 1.00 0.00 C ATOM 3 C MET A 1 1.779 -0.205 -3.113 1.00 0.00 C ATOM 4 O MET A 1 1.517 -0.955 -2.175 1.00 0.00 O ATOM 5 CB MET A 1 2.442 1.949 -2.038 1.00 0.00 C ATOM 6 CG MET A 1 2.426 3.466 -2.238 1.00 0.00 C ATOM 7 SD MET A 1 2.374 3.853 -4.008 1.00 0.00 S ATOM 8 CE MET A 1 3.968 3.132 -4.481 1.00 0.00 C ATOM 0 H1 MET A 1 -0.145 2.465 -2.456 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.580 1.014 -3.222 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.036 0.995 -1.614 1.00 0.00 H new ATOM 0 HA MET A 1 1.587 1.750 -3.996 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.161 1.706 -1.013 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.450 1.564 -2.192 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.560 3.899 -1.736 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.312 3.911 -1.785 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.226 3.450 -5.491 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.739 3.467 -3.787 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.899 2.045 -4.449 1.00 0.00 H new ATOM 18 N LEU A 2 2.320 -0.629 -4.247 1.00 0.00 N ATOM 19 CA LEU A 2 2.635 -2.033 -4.450 1.00 0.00 C ATOM 20 C LEU A 2 4.025 -2.219 -5.028 1.00 0.00 C ATOM 21 O LEU A 2 4.513 -1.371 -5.770 1.00 0.00 O ATOM 22 CB LEU A 2 1.639 -2.616 -5.422 1.00 0.00 C ATOM 23 CG LEU A 2 1.505 -4.101 -5.181 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.217 -4.345 -4.412 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.473 -4.801 -6.534 1.00 0.00 C ATOM 0 H LEU A 2 2.548 -0.023 -5.035 1.00 0.00 H new ATOM 0 HA LEU A 2 2.592 -2.533 -3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.671 -2.129 -5.302 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.964 -2.431 -6.446 1.00 0.00 H new ATOM 0 HG LEU A 2 2.341 -4.491 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.100 -5.413 -4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.255 -3.814 -3.461 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.629 -3.983 -4.996 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.377 -5.876 -6.385 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.624 -4.437 -7.112 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.396 -4.591 -7.074 1.00 0.00 H new ATOM 37 N MET A 3 4.631 -3.358 -4.723 1.00 0.00 N ATOM 38 CA MET A 3 5.944 -3.679 -5.254 1.00 0.00 C ATOM 39 C MET A 3 5.760 -4.516 -6.514 1.00 0.00 C ATOM 40 O MET A 3 5.016 -5.500 -6.497 1.00 0.00 O ATOM 41 CB MET A 3 6.758 -4.463 -4.219 1.00 0.00 C ATOM 42 CG MET A 3 8.250 -4.289 -4.500 1.00 0.00 C ATOM 43 SD MET A 3 8.706 -5.232 -5.979 1.00 0.00 S ATOM 44 CE MET A 3 10.444 -4.727 -6.043 1.00 0.00 C ATOM 0 H MET A 3 4.234 -4.072 -4.112 1.00 0.00 H new ATOM 0 HA MET A 3 6.484 -2.761 -5.488 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.524 -4.111 -3.215 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.492 -5.519 -4.256 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.482 -3.234 -4.644 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.833 -4.630 -3.645 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.955 -5.281 -6.830 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.505 -3.659 -6.253 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.919 -4.936 -5.085 1.00 0.00 H new ATOM 54 N ILE A 4 6.410 -4.124 -7.604 1.00 0.00 N ATOM 55 CA ILE A 4 6.268 -4.857 -8.862 1.00 0.00 C ATOM 56 C ILE A 4 7.560 -5.540 -9.262 1.00 0.00 C ATOM 57 O ILE A 4 7.585 -6.746 -9.528 1.00 0.00 O ATOM 58 CB ILE A 4 5.885 -3.892 -9.989 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.492 -3.310 -9.732 1.00 0.00 C ATOM 60 CG2 ILE A 4 5.904 -4.623 -11.342 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.426 -4.404 -9.854 1.00 0.00 C ATOM 0 H ILE A 4 7.032 -3.316 -7.646 1.00 0.00 H new ATOM 0 HA ILE A 4 5.494 -5.609 -8.708 1.00 0.00 H new ATOM 0 HB ILE A 4 6.611 -3.079 -10.015 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.454 -2.866 -8.737 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.287 -2.512 -10.446 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.630 -3.927 -12.135 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.904 -5.013 -11.531 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.191 -5.447 -11.320 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.441 -3.975 -9.669 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.454 -4.829 -10.857 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.624 -5.188 -9.123 1.00 0.00 H new ATOM 73 N THR A 5 8.614 -4.753 -9.365 1.00 0.00 N ATOM 74 CA THR A 5 9.892 -5.272 -9.802 1.00 0.00 C ATOM 75 C THR A 5 10.987 -4.300 -9.438 1.00 0.00 C ATOM 76 O THR A 5 10.796 -3.386 -8.636 1.00 0.00 O ATOM 77 CB THR A 5 9.860 -5.449 -11.337 1.00 0.00 C ATOM 78 OG1 THR A 5 11.043 -6.117 -11.770 1.00 0.00 O ATOM 79 CG2 THR A 5 9.781 -4.069 -11.998 1.00 0.00 C ATOM 0 H THR A 5 8.609 -3.755 -9.152 1.00 0.00 H new ATOM 0 HA THR A 5 10.084 -6.229 -9.317 1.00 0.00 H new ATOM 0 HB THR A 5 8.991 -6.044 -11.618 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.018 -6.229 -12.743 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.758 -4.185 -13.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.876 -3.559 -11.669 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.653 -3.479 -11.715 1.00 0.00 H new ATOM 87 N SER A 6 12.115 -4.492 -10.070 1.00 0.00 N ATOM 88 CA SER A 6 13.251 -3.632 -9.879 1.00 0.00 C ATOM 89 C SER A 6 13.980 -3.544 -11.202 1.00 0.00 C ATOM 90 O SER A 6 14.097 -4.537 -11.920 1.00 0.00 O ATOM 91 CB SER A 6 14.145 -4.164 -8.783 1.00 0.00 C ATOM 92 OG SER A 6 13.362 -4.904 -7.845 1.00 0.00 O ATOM 0 H SER A 6 12.271 -5.251 -10.733 1.00 0.00 H new ATOM 0 HA SER A 6 12.935 -2.637 -9.565 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.920 -4.802 -9.209 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.651 -3.340 -8.280 1.00 0.00 H new ATOM 0 HG SER A 6 13.942 -5.250 -7.135 1.00 0.00 H new ATOM 98 N PHE A 7 14.411 -2.357 -11.553 1.00 0.00 N ATOM 99 CA PHE A 7 15.059 -2.159 -12.829 1.00 0.00 C ATOM 100 C PHE A 7 16.552 -1.929 -12.687 1.00 0.00 C ATOM 101 O PHE A 7 17.005 -1.168 -11.836 1.00 0.00 O ATOM 102 CB PHE A 7 14.383 -0.983 -13.521 1.00 0.00 C ATOM 103 CG PHE A 7 12.979 -1.404 -13.908 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.773 -2.617 -14.567 1.00 0.00 C ATOM 105 CD2 PHE A 7 11.884 -0.588 -13.615 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.483 -3.015 -14.921 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.594 -0.987 -13.979 1.00 0.00 C ATOM 108 CZ PHE A 7 10.394 -2.198 -14.629 1.00 0.00 C ATOM 0 H PHE A 7 14.326 -1.518 -10.979 1.00 0.00 H new ATOM 0 HA PHE A 7 14.954 -3.063 -13.429 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.351 -0.119 -12.858 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.948 -0.686 -14.405 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.615 -3.250 -14.804 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.034 0.353 -13.106 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.329 -3.959 -15.423 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.750 -0.351 -13.754 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.397 -2.505 -14.907 1.00 0.00 H new ATOM 118 N ALA A 8 17.312 -2.597 -13.551 1.00 0.00 N ATOM 119 CA ALA A 8 18.759 -2.466 -13.546 1.00 0.00 C ATOM 120 C ALA A 8 19.145 -1.003 -13.630 1.00 0.00 C ATOM 121 O ALA A 8 20.277 -0.629 -13.329 1.00 0.00 O ATOM 122 CB ALA A 8 19.354 -3.198 -14.748 1.00 0.00 C ATOM 0 H ALA A 8 16.947 -3.232 -14.261 1.00 0.00 H new ATOM 0 HA ALA A 8 19.143 -2.899 -12.622 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.439 -3.095 -14.736 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.090 -4.254 -14.698 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.958 -2.768 -15.668 1.00 0.00 H new ATOM 128 N ASN A 9 18.197 -0.177 -14.053 1.00 0.00 N ATOM 129 CA ASN A 9 18.462 1.242 -14.176 1.00 0.00 C ATOM 130 C ASN A 9 17.241 2.071 -13.830 1.00 0.00 C ATOM 131 O ASN A 9 16.112 1.703 -14.144 1.00 0.00 O ATOM 132 CB ASN A 9 18.895 1.585 -15.596 1.00 0.00 C ATOM 133 CG ASN A 9 20.407 1.511 -15.723 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.125 2.130 -14.938 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.937 0.790 -16.669 1.00 0.00 N ATOM 0 H ASN A 9 17.253 -0.463 -14.312 1.00 0.00 H new ATOM 0 HA ASN A 9 19.261 1.478 -13.474 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.431 0.895 -16.301 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.551 2.586 -15.856 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.951 0.736 -16.762 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.338 0.279 -17.317 1.00 0.00 H new ATOM 142 N PRO A 10 17.451 3.204 -13.234 1.00 0.00 N ATOM 143 CA PRO A 10 16.352 4.145 -12.887 1.00 0.00 C ATOM 144 C PRO A 10 15.753 4.694 -14.164 1.00 0.00 C ATOM 145 O PRO A 10 14.542 4.814 -14.295 1.00 0.00 O ATOM 146 CB PRO A 10 17.049 5.235 -12.085 1.00 0.00 C ATOM 147 CG PRO A 10 18.451 5.197 -12.578 1.00 0.00 C ATOM 148 CD PRO A 10 18.758 3.730 -12.822 1.00 0.00 C ATOM 0 HA PRO A 10 15.536 3.690 -12.326 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.592 6.210 -12.254 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.996 5.039 -11.014 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.560 5.778 -13.494 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.136 5.624 -11.846 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.513 3.595 -13.596 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.131 3.237 -11.924 1.00 0.00 H new ATOM 156 N ARG A 11 16.622 4.974 -15.131 1.00 0.00 N ATOM 157 CA ARG A 11 16.164 5.446 -16.429 1.00 0.00 C ATOM 158 C ARG A 11 15.288 4.349 -16.983 1.00 0.00 C ATOM 159 O ARG A 11 14.132 4.563 -17.334 1.00 0.00 O ATOM 160 CB ARG A 11 17.348 5.697 -17.365 1.00 0.00 C ATOM 161 CG ARG A 11 18.539 6.230 -16.565 1.00 0.00 C ATOM 162 CD ARG A 11 19.303 7.247 -17.419 1.00 0.00 C ATOM 163 NE ARG A 11 20.534 7.657 -16.747 1.00 0.00 N ATOM 164 CZ ARG A 11 20.512 8.360 -15.615 1.00 0.00 C ATOM 165 NH1 ARG A 11 19.376 8.761 -15.112 1.00 0.00 N ATOM 166 NH2 ARG A 11 21.631 8.666 -15.020 1.00 0.00 N ATOM 0 H ARG A 11 17.634 4.883 -15.041 1.00 0.00 H new ATOM 0 HA ARG A 11 15.624 6.388 -16.337 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.624 4.773 -17.873 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.067 6.413 -18.137 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.193 6.698 -15.643 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.197 5.410 -16.279 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.539 6.811 -18.390 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.676 8.119 -17.605 1.00 0.00 H new ATOM 0 HE ARG A 11 21.433 7.399 -17.154 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.501 8.536 -15.586 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.363 9.299 -14.245 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.520 8.367 -15.421 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.617 9.204 -14.154 1.00 0.00 H new ATOM 180 N VAL A 12 15.854 3.153 -16.965 1.00 0.00 N ATOM 181 CA VAL A 12 15.150 1.955 -17.376 1.00 0.00 C ATOM 182 C VAL A 12 13.825 1.925 -16.640 1.00 0.00 C ATOM 183 O VAL A 12 12.766 1.649 -17.204 1.00 0.00 O ATOM 184 CB VAL A 12 16.001 0.743 -16.958 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.135 -0.503 -16.764 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.074 0.472 -18.011 1.00 0.00 C ATOM 0 H VAL A 12 16.815 2.988 -16.665 1.00 0.00 H new ATOM 0 HA VAL A 12 14.980 1.935 -18.452 1.00 0.00 H new ATOM 0 HB VAL A 12 16.477 0.976 -16.006 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.765 -1.342 -16.469 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.395 -0.314 -15.986 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.627 -0.742 -17.698 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.672 -0.387 -17.708 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.599 0.263 -18.969 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.718 1.346 -18.108 1.00 0.00 H new ATOM 196 N ALA A 13 13.932 2.196 -15.352 1.00 0.00 N ATOM 197 CA ALA A 13 12.792 2.198 -14.467 1.00 0.00 C ATOM 198 C ALA A 13 11.809 3.288 -14.819 1.00 0.00 C ATOM 199 O ALA A 13 10.663 3.015 -15.179 1.00 0.00 O ATOM 200 CB ALA A 13 13.282 2.415 -13.037 1.00 0.00 C ATOM 0 H ALA A 13 14.815 2.421 -14.894 1.00 0.00 H new ATOM 0 HA ALA A 13 12.282 1.240 -14.567 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.430 2.419 -12.357 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.964 1.611 -12.760 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.802 3.371 -12.972 1.00 0.00 H new ATOM 206 N GLN A 14 12.259 4.522 -14.704 1.00 0.00 N ATOM 207 CA GLN A 14 11.414 5.650 -15.005 1.00 0.00 C ATOM 208 C GLN A 14 10.824 5.462 -16.392 1.00 0.00 C ATOM 209 O GLN A 14 9.643 5.692 -16.602 1.00 0.00 O ATOM 210 CB GLN A 14 12.216 6.943 -14.908 1.00 0.00 C ATOM 211 CG GLN A 14 12.755 7.099 -13.480 1.00 0.00 C ATOM 212 CD GLN A 14 14.066 7.876 -13.497 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.239 8.814 -12.728 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.004 7.534 -14.329 1.00 0.00 N ATOM 0 H GLN A 14 13.204 4.764 -14.405 1.00 0.00 H new ATOM 0 HA GLN A 14 10.599 5.716 -14.284 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.041 6.927 -15.621 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.587 7.795 -15.167 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.023 7.619 -12.862 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.911 6.117 -13.033 1.00 0.00 H new ATOM 0 HE21 GLN A 14 14.859 6.753 -14.969 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.886 8.047 -14.342 1.00 0.00 H new ATOM 223 N ALA A 15 11.644 4.996 -17.325 1.00 0.00 N ATOM 224 CA ALA A 15 11.168 4.745 -18.681 1.00 0.00 C ATOM 225 C ALA A 15 10.002 3.760 -18.651 1.00 0.00 C ATOM 226 O ALA A 15 8.994 3.959 -19.330 1.00 0.00 O ATOM 227 CB ALA A 15 12.297 4.171 -19.545 1.00 0.00 C ATOM 0 H ALA A 15 12.630 4.786 -17.172 1.00 0.00 H new ATOM 0 HA ALA A 15 10.835 5.690 -19.111 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.927 3.989 -20.554 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.122 4.882 -19.584 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.646 3.234 -19.112 1.00 0.00 H new ATOM 233 N PHE A 16 10.147 2.696 -17.866 1.00 0.00 N ATOM 234 CA PHE A 16 9.096 1.688 -17.758 1.00 0.00 C ATOM 235 C PHE A 16 7.879 2.266 -17.080 1.00 0.00 C ATOM 236 O PHE A 16 6.796 2.320 -17.659 1.00 0.00 O ATOM 237 CB PHE A 16 9.564 0.497 -16.937 1.00 0.00 C ATOM 238 CG PHE A 16 8.415 -0.476 -16.764 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.938 -1.192 -17.864 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.877 -0.713 -15.492 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.930 -2.146 -17.694 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.858 -1.657 -15.327 1.00 0.00 C ATOM 243 CZ PHE A 16 6.394 -2.384 -16.428 1.00 0.00 C ATOM 0 H PHE A 16 10.975 2.510 -17.300 1.00 0.00 H new ATOM 0 HA PHE A 16 8.852 1.367 -18.771 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.400 0.005 -17.433 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.923 0.831 -15.963 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.348 -1.009 -18.846 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.249 -0.166 -14.638 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.565 -2.701 -18.546 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.430 -1.824 -14.350 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.622 -3.128 -16.298 1.00 0.00 H new ATOM 253 N VAL A 17 8.055 2.680 -15.839 1.00 0.00 N ATOM 254 CA VAL A 17 6.947 3.236 -15.098 1.00 0.00 C ATOM 255 C VAL A 17 6.347 4.370 -15.899 1.00 0.00 C ATOM 256 O VAL A 17 5.134 4.472 -16.005 1.00 0.00 O ATOM 257 CB VAL A 17 7.421 3.718 -13.738 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.230 2.605 -13.081 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.304 4.934 -13.919 1.00 0.00 C ATOM 0 H VAL A 17 8.940 2.642 -15.333 1.00 0.00 H new ATOM 0 HA VAL A 17 6.185 2.474 -14.934 1.00 0.00 H new ATOM 0 HB VAL A 17 6.565 3.978 -13.115 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.578 2.937 -12.103 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.604 1.721 -12.963 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.088 2.361 -13.707 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.646 5.283 -12.945 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.165 4.670 -14.533 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.737 5.725 -14.409 1.00 0.00 H new ATOM 269 N ASP A 18 7.199 5.203 -16.501 1.00 0.00 N ATOM 270 CA ASP A 18 6.690 6.282 -17.324 1.00 0.00 C ATOM 271 C ASP A 18 5.864 5.649 -18.419 1.00 0.00 C ATOM 272 O ASP A 18 4.760 6.093 -18.731 1.00 0.00 O ATOM 273 CB ASP A 18 7.819 7.104 -17.958 1.00 0.00 C ATOM 274 CG ASP A 18 8.396 8.103 -16.963 1.00 0.00 C ATOM 275 OD1 ASP A 18 7.837 8.252 -15.889 1.00 0.00 O ATOM 276 OD2 ASP A 18 9.384 8.727 -17.298 1.00 0.00 O ATOM 0 H ASP A 18 8.215 5.149 -16.433 1.00 0.00 H new ATOM 0 HA ASP A 18 6.104 6.962 -16.706 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.607 6.437 -18.307 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.440 7.634 -18.832 1.00 0.00 H new ATOM 281 N TYR A 19 6.401 4.567 -18.971 1.00 0.00 N ATOM 282 CA TYR A 19 5.701 3.828 -20.000 1.00 0.00 C ATOM 283 C TYR A 19 4.394 3.318 -19.399 1.00 0.00 C ATOM 284 O TYR A 19 3.309 3.617 -19.887 1.00 0.00 O ATOM 285 CB TYR A 19 6.559 2.655 -20.500 1.00 0.00 C ATOM 286 CG TYR A 19 5.665 1.475 -20.770 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.821 1.497 -21.878 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.651 0.376 -19.897 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.969 0.426 -22.131 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.795 -0.701 -20.151 1.00 0.00 C ATOM 291 CZ TYR A 19 3.949 -0.673 -21.269 1.00 0.00 C ATOM 292 OH TYR A 19 3.106 -1.731 -21.536 1.00 0.00 O ATOM 0 H TYR A 19 7.314 4.188 -18.721 1.00 0.00 H new ATOM 0 HA TYR A 19 5.497 4.472 -20.855 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.093 2.939 -21.407 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.312 2.395 -19.756 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.828 2.348 -22.543 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.298 0.362 -19.033 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.322 0.445 -22.996 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.786 -1.553 -19.487 1.00 0.00 H new ATOM 0 HH TYR A 19 3.279 -2.456 -20.899 1.00 0.00 H new ATOM 302 N MET A 20 4.506 2.573 -18.310 1.00 0.00 N ATOM 303 CA MET A 20 3.327 2.064 -17.636 1.00 0.00 C ATOM 304 C MET A 20 2.404 3.236 -17.348 1.00 0.00 C ATOM 305 O MET A 20 1.195 3.176 -17.578 1.00 0.00 O ATOM 306 CB MET A 20 3.729 1.381 -16.333 1.00 0.00 C ATOM 307 CG MET A 20 4.656 0.208 -16.649 1.00 0.00 C ATOM 308 SD MET A 20 4.102 -1.272 -15.783 1.00 0.00 S ATOM 309 CE MET A 20 2.468 -1.386 -16.513 1.00 0.00 C ATOM 0 H MET A 20 5.393 2.311 -17.879 1.00 0.00 H new ATOM 0 HA MET A 20 2.818 1.333 -18.264 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.231 2.091 -15.676 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.843 1.029 -15.804 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.671 0.026 -17.724 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.676 0.451 -16.353 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.878 -2.125 -15.971 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.975 -0.415 -16.456 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.556 -1.687 -17.557 1.00 0.00 H new ATOM 319 N ALA A 21 3.006 4.314 -16.869 1.00 0.00 N ATOM 320 CA ALA A 21 2.276 5.528 -16.568 1.00 0.00 C ATOM 321 C ALA A 21 1.618 6.032 -17.840 1.00 0.00 C ATOM 322 O ALA A 21 0.515 6.577 -17.811 1.00 0.00 O ATOM 323 CB ALA A 21 3.239 6.573 -16.007 1.00 0.00 C ATOM 0 H ALA A 21 4.007 4.369 -16.680 1.00 0.00 H new ATOM 0 HA ALA A 21 1.505 5.333 -15.822 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.691 7.488 -15.780 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.701 6.191 -15.097 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.013 6.787 -16.744 1.00 0.00 H new ATOM 329 N THR A 22 2.284 5.786 -18.967 1.00 0.00 N ATOM 330 CA THR A 22 1.748 6.150 -20.256 1.00 0.00 C ATOM 331 C THR A 22 0.510 5.293 -20.472 1.00 0.00 C ATOM 332 O THR A 22 -0.490 5.718 -21.051 1.00 0.00 O ATOM 333 CB THR A 22 2.821 5.877 -21.322 1.00 0.00 C ATOM 334 OG1 THR A 22 3.047 7.053 -22.092 1.00 0.00 O ATOM 335 CG2 THR A 22 2.387 4.730 -22.235 1.00 0.00 C ATOM 0 H THR A 22 3.198 5.334 -19.002 1.00 0.00 H new ATOM 0 HA THR A 22 1.477 7.204 -20.317 1.00 0.00 H new ATOM 0 HB THR A 22 3.747 5.592 -20.822 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.733 6.874 -22.769 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.158 4.550 -22.984 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.240 3.828 -21.641 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.453 4.994 -22.732 1.00 0.00 H new ATOM 343 N GLN A 23 0.600 4.084 -19.941 1.00 0.00 N ATOM 344 CA GLN A 23 -0.484 3.125 -19.986 1.00 0.00 C ATOM 345 C GLN A 23 -1.527 3.539 -18.966 1.00 0.00 C ATOM 346 O GLN A 23 -2.571 2.906 -18.825 1.00 0.00 O ATOM 347 CB GLN A 23 0.050 1.757 -19.592 1.00 0.00 C ATOM 348 CG GLN A 23 -0.552 0.671 -20.477 1.00 0.00 C ATOM 349 CD GLN A 23 -0.074 -0.682 -19.985 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.837 -1.424 -19.378 1.00 0.00 O ATOM 351 NE2 GLN A 23 1.154 -1.040 -20.200 1.00 0.00 N ATOM 0 H GLN A 23 1.434 3.742 -19.464 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.913 3.088 -20.988 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.136 1.745 -19.681 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.187 1.555 -18.547 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.640 0.720 -20.447 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.254 0.822 -21.515 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.785 -0.419 -20.706 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.488 -1.943 -19.863 1.00 0.00 H new ATOM 360 N GLY A 24 -1.185 4.577 -18.213 1.00 0.00 N ATOM 361 CA GLY A 24 -2.035 5.060 -17.146 1.00 0.00 C ATOM 362 C GLY A 24 -1.745 4.240 -15.906 1.00 0.00 C ATOM 363 O GLY A 24 -2.302 4.470 -14.834 1.00 0.00 O ATOM 0 H GLY A 24 -0.317 5.100 -18.328 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.845 6.117 -16.957 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.085 4.970 -17.425 1.00 0.00 H new ATOM 367 N VAL A 25 -0.842 3.291 -16.087 1.00 0.00 N ATOM 368 CA VAL A 25 -0.400 2.406 -15.029 1.00 0.00 C ATOM 369 C VAL A 25 0.741 3.065 -14.301 1.00 0.00 C ATOM 370 O VAL A 25 1.852 3.176 -14.812 1.00 0.00 O ATOM 371 CB VAL A 25 0.040 1.097 -15.660 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.363 0.098 -14.570 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.083 0.547 -16.552 1.00 0.00 C ATOM 0 H VAL A 25 -0.391 3.113 -16.985 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.199 2.205 -14.316 1.00 0.00 H new ATOM 0 HB VAL A 25 0.927 1.268 -16.270 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.679 -0.843 -15.021 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.166 0.489 -13.945 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.523 -0.072 -13.958 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.763 -0.392 -17.003 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.975 0.375 -15.950 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.309 1.268 -17.338 1.00 0.00 H new ATOM 383 N ILE A 26 0.435 3.551 -13.127 1.00 0.00 N ATOM 384 CA ILE A 26 1.402 4.264 -12.349 1.00 0.00 C ATOM 385 C ILE A 26 2.345 3.370 -11.568 1.00 0.00 C ATOM 386 O ILE A 26 1.957 2.726 -10.588 1.00 0.00 O ATOM 387 CB ILE A 26 0.692 5.196 -11.378 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.548 5.813 -12.044 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.668 6.293 -10.994 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.768 4.908 -11.821 1.00 0.00 C ATOM 0 H ILE A 26 -0.483 3.463 -12.690 1.00 0.00 H new ATOM 0 HA ILE A 26 2.010 4.820 -13.062 1.00 0.00 H new ATOM 0 HB ILE A 26 0.366 4.645 -10.496 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.739 6.803 -11.630 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.371 5.943 -13.112 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.188 6.980 -10.297 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.545 5.851 -10.522 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.973 6.838 -11.887 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.642 5.353 -12.296 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.578 3.927 -12.256 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.951 4.801 -10.752 1.00 0.00 H new ATOM 402 N LEU A 27 3.605 3.426 -11.960 1.00 0.00 N ATOM 403 CA LEU A 27 4.656 2.725 -11.254 1.00 0.00 C ATOM 404 C LEU A 27 5.492 3.792 -10.590 1.00 0.00 C ATOM 405 O LEU A 27 5.056 4.938 -10.501 1.00 0.00 O ATOM 406 CB LEU A 27 5.549 1.905 -12.173 1.00 0.00 C ATOM 407 CG LEU A 27 5.047 0.478 -12.234 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.453 0.256 -13.610 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.225 -0.474 -12.001 1.00 0.00 C ATOM 0 H LEU A 27 3.925 3.955 -12.771 1.00 0.00 H new ATOM 0 HA LEU A 27 4.209 2.022 -10.551 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.557 2.341 -13.172 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.576 1.924 -11.809 1.00 0.00 H new ATOM 0 HG LEU A 27 4.292 0.292 -11.471 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.082 -0.766 -13.685 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.631 0.954 -13.768 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.219 0.420 -14.368 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.873 -1.505 -12.043 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.979 -0.316 -12.772 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.662 -0.279 -11.022 1.00 0.00 H new ATOM 421 N THR A 28 6.690 3.441 -10.177 1.00 0.00 N ATOM 422 CA THR A 28 7.591 4.397 -9.562 1.00 0.00 C ATOM 423 C THR A 28 8.826 3.676 -9.060 1.00 0.00 C ATOM 424 O THR A 28 8.765 2.501 -8.687 1.00 0.00 O ATOM 425 CB THR A 28 6.919 5.134 -8.391 1.00 0.00 C ATOM 426 OG1 THR A 28 6.070 6.157 -8.894 1.00 0.00 O ATOM 427 CG2 THR A 28 7.978 5.773 -7.488 1.00 0.00 C ATOM 0 H THR A 28 7.066 2.496 -10.256 1.00 0.00 H new ATOM 0 HA THR A 28 7.865 5.136 -10.315 1.00 0.00 H new ATOM 0 HB THR A 28 6.337 4.414 -7.816 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.345 5.753 -9.415 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.488 6.291 -6.663 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.634 4.998 -7.091 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.567 6.485 -8.066 1.00 0.00 H new ATOM 435 N ILE A 29 9.936 4.385 -9.036 1.00 0.00 N ATOM 436 CA ILE A 29 11.176 3.815 -8.556 1.00 0.00 C ATOM 437 C ILE A 29 11.241 4.008 -7.047 1.00 0.00 C ATOM 438 O ILE A 29 11.048 5.123 -6.551 1.00 0.00 O ATOM 439 CB ILE A 29 12.372 4.482 -9.247 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.902 5.224 -10.511 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.384 3.409 -9.641 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.208 4.250 -11.476 1.00 0.00 C ATOM 0 H ILE A 29 10.004 5.355 -9.343 1.00 0.00 H new ATOM 0 HA ILE A 29 11.215 2.751 -8.788 1.00 0.00 H new ATOM 0 HB ILE A 29 12.831 5.195 -8.563 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.216 6.025 -10.236 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.754 5.690 -11.005 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.237 3.876 -10.133 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.723 2.883 -8.748 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.915 2.700 -10.323 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.881 4.790 -12.365 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.906 3.464 -11.765 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.344 3.804 -10.984 1.00 0.00 H new ATOM 454 N GLN A 30 11.466 2.926 -6.322 1.00 0.00 N ATOM 455 CA GLN A 30 11.503 2.989 -4.868 1.00 0.00 C ATOM 456 C GLN A 30 12.929 3.117 -4.350 1.00 0.00 C ATOM 457 O GLN A 30 13.879 2.702 -5.010 1.00 0.00 O ATOM 458 CB GLN A 30 10.867 1.724 -4.284 1.00 0.00 C ATOM 459 CG GLN A 30 9.618 2.090 -3.476 1.00 0.00 C ATOM 460 CD GLN A 30 9.908 3.284 -2.574 1.00 0.00 C ATOM 461 OE1 GLN A 30 10.823 3.235 -1.750 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.197 4.364 -2.696 1.00 0.00 N ATOM 0 H GLN A 30 11.625 1.997 -6.712 1.00 0.00 H new ATOM 0 HA GLN A 30 10.945 3.872 -4.556 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.602 1.036 -5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.584 1.208 -3.646 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.795 2.326 -4.151 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.302 1.238 -2.874 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.440 4.402 -3.379 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.395 5.174 -2.109 1.00 0.00 H new ATOM 471 N GLN A 31 13.060 3.678 -3.152 1.00 0.00 N ATOM 472 CA GLN A 31 14.369 3.830 -2.541 1.00 0.00 C ATOM 473 C GLN A 31 14.877 2.456 -2.130 1.00 0.00 C ATOM 474 O GLN A 31 14.300 1.803 -1.252 1.00 0.00 O ATOM 475 CB GLN A 31 14.286 4.764 -1.323 1.00 0.00 C ATOM 476 CG GLN A 31 15.604 4.717 -0.539 1.00 0.00 C ATOM 477 CD GLN A 31 15.990 6.120 -0.088 1.00 0.00 C ATOM 478 OE1 GLN A 31 16.142 6.372 1.110 1.00 0.00 O ATOM 479 NE2 GLN A 31 16.157 7.056 -0.978 1.00 0.00 N ATOM 0 H GLN A 31 12.283 4.030 -2.593 1.00 0.00 H new ATOM 0 HA GLN A 31 15.061 4.276 -3.256 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.083 5.784 -1.649 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.459 4.464 -0.679 1.00 0.00 H new ATOM 0 HG2 GLN A 31 15.499 4.063 0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.393 4.296 -1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.031 6.846 -1.968 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.414 7.999 -0.685 1.00 0.00 H new ATOM 488 N HIS A 32 15.936 2.008 -2.784 1.00 0.00 N ATOM 489 CA HIS A 32 16.502 0.696 -2.504 1.00 0.00 C ATOM 490 C HIS A 32 17.916 0.623 -3.048 1.00 0.00 C ATOM 491 O HIS A 32 18.486 1.636 -3.443 1.00 0.00 O ATOM 492 CB HIS A 32 15.647 -0.374 -3.182 1.00 0.00 C ATOM 493 CG HIS A 32 15.944 -1.732 -2.614 1.00 0.00 C ATOM 494 ND1 HIS A 32 15.948 -2.860 -3.410 1.00 0.00 N ATOM 495 CD2 HIS A 32 16.272 -2.160 -1.352 1.00 0.00 C ATOM 496 CE1 HIS A 32 16.272 -3.906 -2.632 1.00 0.00 C ATOM 497 NE2 HIS A 32 16.484 -3.535 -1.364 1.00 0.00 N ATOM 0 H HIS A 32 16.422 2.532 -3.512 1.00 0.00 H new ATOM 0 HA HIS A 32 16.519 0.531 -1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 32 14.591 -0.141 -3.047 1.00 0.00 H new ATOM 0 HB3 HIS A 32 15.839 -0.374 -4.255 1.00 0.00 H new ATOM 0 HD1 HIS A 32 15.742 -2.893 -4.408 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.353 -1.526 -0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.352 -4.923 -2.987 1.00 0.00 H new ATOM 505 N ASN A 33 18.473 -0.577 -3.097 1.00 0.00 N ATOM 506 CA ASN A 33 19.810 -0.740 -3.629 1.00 0.00 C ATOM 507 C ASN A 33 19.733 -0.989 -5.129 1.00 0.00 C ATOM 508 O ASN A 33 20.716 -1.379 -5.766 1.00 0.00 O ATOM 509 CB ASN A 33 20.530 -1.901 -2.941 1.00 0.00 C ATOM 510 CG ASN A 33 22.035 -1.669 -2.981 1.00 0.00 C ATOM 511 OD1 ASN A 33 22.654 -1.399 -1.945 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.664 -1.754 -4.114 1.00 0.00 N ATOM 0 H ASN A 33 18.026 -1.437 -2.780 1.00 0.00 H new ATOM 0 HA ASN A 33 20.376 0.172 -3.440 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.193 -1.989 -1.908 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.284 -2.840 -3.438 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.671 -1.598 -4.151 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.151 -1.977 -4.967 1.00 0.00 H new ATOM 519 N GLN A 34 18.544 -0.763 -5.677 1.00 0.00 N ATOM 520 CA GLN A 34 18.288 -0.949 -7.099 1.00 0.00 C ATOM 521 C GLN A 34 17.052 -0.156 -7.487 1.00 0.00 C ATOM 522 O GLN A 34 16.321 0.322 -6.614 1.00 0.00 O ATOM 523 CB GLN A 34 18.051 -2.436 -7.400 1.00 0.00 C ATOM 524 CG GLN A 34 18.894 -2.870 -8.610 1.00 0.00 C ATOM 525 CD GLN A 34 17.991 -3.380 -9.729 1.00 0.00 C ATOM 526 OE1 GLN A 34 16.811 -3.028 -9.790 1.00 0.00 O ATOM 527 NE2 GLN A 34 18.473 -4.196 -10.621 1.00 0.00 N ATOM 0 H GLN A 34 17.732 -0.446 -5.148 1.00 0.00 H new ATOM 0 HA GLN A 34 19.150 -0.603 -7.670 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.313 -3.038 -6.530 1.00 0.00 H new ATOM 0 HB3 GLN A 34 16.994 -2.610 -7.602 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.489 -2.029 -8.968 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.593 -3.652 -8.313 1.00 0.00 H new ATOM 0 HE21 GLN A 34 19.449 -4.487 -10.571 1.00 0.00 H new ATOM 0 HE22 GLN A 34 17.875 -4.544 -11.370 1.00 0.00 H new ATOM 536 N SER A 35 16.814 -0.018 -8.779 1.00 0.00 N ATOM 537 CA SER A 35 15.652 0.720 -9.246 1.00 0.00 C ATOM 538 C SER A 35 14.382 -0.071 -8.972 1.00 0.00 C ATOM 539 O SER A 35 13.639 -0.402 -9.899 1.00 0.00 O ATOM 540 CB SER A 35 15.768 1.015 -10.742 1.00 0.00 C ATOM 541 OG SER A 35 17.141 1.076 -11.107 1.00 0.00 O ATOM 0 H SER A 35 17.403 -0.403 -9.518 1.00 0.00 H new ATOM 0 HA SER A 35 15.606 1.666 -8.706 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.262 0.240 -11.317 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.276 1.959 -10.977 1.00 0.00 H new ATOM 0 HG SER A 35 17.352 0.335 -11.713 1.00 0.00 H new ATOM 547 N ASP A 36 14.132 -0.369 -7.696 1.00 0.00 N ATOM 548 CA ASP A 36 12.927 -1.107 -7.336 1.00 0.00 C ATOM 549 C ASP A 36 11.744 -0.340 -7.863 1.00 0.00 C ATOM 550 O ASP A 36 11.602 0.858 -7.614 1.00 0.00 O ATOM 551 CB ASP A 36 12.802 -1.295 -5.825 1.00 0.00 C ATOM 552 CG ASP A 36 13.649 -2.476 -5.374 1.00 0.00 C ATOM 553 OD1 ASP A 36 14.840 -2.463 -5.622 1.00 0.00 O ATOM 554 OD2 ASP A 36 13.093 -3.383 -4.786 1.00 0.00 O ATOM 0 H ASP A 36 14.734 -0.116 -6.913 1.00 0.00 H new ATOM 0 HA ASP A 36 12.973 -2.104 -7.774 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.123 -0.389 -5.310 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.759 -1.462 -5.556 1.00 0.00 H new ATOM 559 N VAL A 37 10.928 -1.020 -8.624 1.00 0.00 N ATOM 560 CA VAL A 37 9.784 -0.394 -9.236 1.00 0.00 C ATOM 561 C VAL A 37 8.501 -0.820 -8.557 1.00 0.00 C ATOM 562 O VAL A 37 8.133 -2.001 -8.553 1.00 0.00 O ATOM 563 CB VAL A 37 9.747 -0.751 -10.724 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.601 0.528 -11.544 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.055 -1.443 -11.121 1.00 0.00 C ATOM 0 H VAL A 37 11.034 -2.012 -8.836 1.00 0.00 H new ATOM 0 HA VAL A 37 9.873 0.687 -9.124 1.00 0.00 H new ATOM 0 HB VAL A 37 8.905 -1.417 -10.913 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.574 0.279 -12.605 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.677 1.034 -11.267 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.448 1.185 -11.347 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.026 -1.696 -12.181 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.893 -0.773 -10.931 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.178 -2.353 -10.534 1.00 0.00 H new ATOM 575 N TRP A 38 7.829 0.155 -7.983 1.00 0.00 N ATOM 576 CA TRP A 38 6.585 -0.093 -7.295 1.00 0.00 C ATOM 577 C TRP A 38 5.414 0.359 -8.143 1.00 0.00 C ATOM 578 O TRP A 38 5.556 1.237 -8.990 1.00 0.00 O ATOM 579 CB TRP A 38 6.579 0.675 -5.971 1.00 0.00 C ATOM 580 CG TRP A 38 7.348 -0.075 -4.950 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.636 -0.477 -5.046 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.878 -0.506 -3.663 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.981 -1.133 -3.877 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.920 -1.179 -2.992 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.646 -0.372 -3.028 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.736 -1.704 -1.717 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.449 -0.891 -1.758 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.490 -1.561 -1.095 1.00 0.00 C ATOM 0 H TRP A 38 8.127 1.130 -7.981 1.00 0.00 H new ATOM 0 HA TRP A 38 6.491 -1.162 -7.106 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.014 1.664 -6.112 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.554 0.823 -5.631 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.286 -0.314 -5.893 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.901 -1.532 -3.692 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.838 0.140 -3.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.543 -2.215 -1.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.489 -0.779 -1.275 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.330 -1.965 -0.107 1.00 0.00 H new ATOM 599 N LEU A 39 4.258 -0.226 -7.890 1.00 0.00 N ATOM 600 CA LEU A 39 3.056 0.135 -8.612 1.00 0.00 C ATOM 601 C LEU A 39 2.141 0.928 -7.705 1.00 0.00 C ATOM 602 O LEU A 39 2.013 0.637 -6.510 1.00 0.00 O ATOM 603 CB LEU A 39 2.320 -1.102 -9.117 1.00 0.00 C ATOM 604 CG LEU A 39 0.991 -0.698 -9.755 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.242 0.041 -11.071 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.202 -1.960 -10.044 1.00 0.00 C ATOM 0 H LEU A 39 4.128 -0.955 -7.188 1.00 0.00 H new ATOM 0 HA LEU A 39 3.345 0.737 -9.474 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.936 -1.630 -9.845 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.142 -1.791 -8.291 1.00 0.00 H new ATOM 0 HG LEU A 39 0.443 -0.042 -9.078 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.289 0.324 -11.517 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.833 0.937 -10.878 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.784 -0.611 -11.757 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.752 -1.696 -10.500 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.768 -2.594 -10.726 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.022 -2.498 -9.113 1.00 0.00 H new ATOM 618 N ALA A 40 1.506 1.918 -8.287 1.00 0.00 N ATOM 619 CA ALA A 40 0.581 2.756 -7.557 1.00 0.00 C ATOM 620 C ALA A 40 -0.820 2.366 -7.957 1.00 0.00 C ATOM 621 O ALA A 40 -1.755 2.389 -7.151 1.00 0.00 O ATOM 622 CB ALA A 40 0.829 4.222 -7.893 1.00 0.00 C ATOM 0 H ALA A 40 1.614 2.165 -9.271 1.00 0.00 H new ATOM 0 HA ALA A 40 0.718 2.622 -6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.128 4.846 -7.339 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.849 4.491 -7.619 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.688 4.379 -8.962 1.00 0.00 H new ATOM 628 N ASP A 41 -0.939 1.979 -9.216 1.00 0.00 N ATOM 629 CA ASP A 41 -2.204 1.539 -9.768 1.00 0.00 C ATOM 630 C ASP A 41 -2.388 0.069 -9.461 1.00 0.00 C ATOM 631 O ASP A 41 -2.534 -0.721 -10.369 1.00 0.00 O ATOM 632 CB ASP A 41 -2.208 1.714 -11.293 1.00 0.00 C ATOM 633 CG ASP A 41 -3.641 1.860 -11.794 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.507 1.172 -11.280 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.859 2.664 -12.673 1.00 0.00 O ATOM 0 H ASP A 41 -0.164 1.962 -9.879 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.006 2.132 -9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.626 2.593 -11.569 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.733 0.855 -11.768 1.00 0.00 H new ATOM 640 N GLU A 42 -2.336 -0.305 -8.193 1.00 0.00 N ATOM 641 CA GLU A 42 -2.462 -1.708 -7.815 1.00 0.00 C ATOM 642 C GLU A 42 -3.445 -2.462 -8.695 1.00 0.00 C ATOM 643 O GLU A 42 -3.256 -3.648 -8.955 1.00 0.00 O ATOM 644 CB GLU A 42 -2.832 -1.812 -6.351 1.00 0.00 C ATOM 645 CG GLU A 42 -1.543 -1.634 -5.555 1.00 0.00 C ATOM 646 CD GLU A 42 -1.834 -1.036 -4.188 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.468 -1.700 -3.397 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.414 0.083 -3.950 1.00 0.00 O ATOM 0 H GLU A 42 -2.208 0.337 -7.411 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.494 -2.185 -7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.561 -1.048 -6.082 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.289 -2.778 -6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.046 -2.597 -5.438 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.858 -0.986 -6.102 1.00 0.00 H new ATOM 655 N SER A 43 -4.447 -1.774 -9.204 1.00 0.00 N ATOM 656 CA SER A 43 -5.387 -2.406 -10.114 1.00 0.00 C ATOM 657 C SER A 43 -4.596 -3.031 -11.256 1.00 0.00 C ATOM 658 O SER A 43 -5.017 -3.989 -11.906 1.00 0.00 O ATOM 659 CB SER A 43 -6.302 -1.335 -10.679 1.00 0.00 C ATOM 660 OG SER A 43 -6.108 -0.126 -9.951 1.00 0.00 O ATOM 0 H SER A 43 -4.632 -0.790 -9.008 1.00 0.00 H new ATOM 0 HA SER A 43 -5.973 -3.166 -9.598 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.088 -1.176 -11.736 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.342 -1.654 -10.609 1.00 0.00 H new ATOM 0 HG SER A 43 -5.837 0.587 -10.567 1.00 0.00 H new ATOM 666 N GLN A 44 -3.446 -2.420 -11.478 1.00 0.00 N ATOM 667 CA GLN A 44 -2.514 -2.794 -12.517 1.00 0.00 C ATOM 668 C GLN A 44 -1.428 -3.725 -11.988 1.00 0.00 C ATOM 669 O GLN A 44 -0.650 -4.267 -12.761 1.00 0.00 O ATOM 670 CB GLN A 44 -1.860 -1.517 -13.045 1.00 0.00 C ATOM 671 CG GLN A 44 -2.897 -0.615 -13.723 1.00 0.00 C ATOM 672 CD GLN A 44 -3.651 -1.358 -14.823 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.233 -2.429 -15.254 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.749 -0.851 -15.302 1.00 0.00 N ATOM 0 H GLN A 44 -3.129 -1.626 -10.921 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.054 -3.322 -13.303 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.385 -0.980 -12.224 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.074 -1.773 -13.755 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.604 -0.249 -12.979 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.400 0.258 -14.147 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.098 0.039 -14.945 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.261 -1.343 -16.034 1.00 0.00 H new ATOM 683 N ALA A 45 -1.364 -3.889 -10.671 1.00 0.00 N ATOM 684 CA ALA A 45 -0.348 -4.747 -10.051 1.00 0.00 C ATOM 685 C ALA A 45 -0.116 -5.977 -10.884 1.00 0.00 C ATOM 686 O ALA A 45 0.944 -6.162 -11.478 1.00 0.00 O ATOM 687 CB ALA A 45 -0.839 -5.193 -8.687 1.00 0.00 C ATOM 0 H ALA A 45 -1.999 -3.443 -10.010 1.00 0.00 H new ATOM 0 HA ALA A 45 0.579 -4.180 -9.968 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.088 -5.831 -8.221 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.013 -4.319 -8.059 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.769 -5.750 -8.799 1.00 0.00 H new ATOM 693 N GLU A 46 -1.138 -6.790 -10.924 1.00 0.00 N ATOM 694 CA GLU A 46 -1.111 -8.013 -11.690 1.00 0.00 C ATOM 695 C GLU A 46 -0.631 -7.713 -13.095 1.00 0.00 C ATOM 696 O GLU A 46 0.200 -8.425 -13.654 1.00 0.00 O ATOM 697 CB GLU A 46 -2.527 -8.555 -11.743 1.00 0.00 C ATOM 698 CG GLU A 46 -3.455 -7.453 -12.280 1.00 0.00 C ATOM 699 CD GLU A 46 -4.890 -7.736 -11.861 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.120 -7.897 -10.676 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.739 -7.803 -12.727 1.00 0.00 O ATOM 0 H GLU A 46 -2.014 -6.625 -10.428 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.440 -8.740 -11.234 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.572 -9.434 -12.386 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.849 -8.870 -10.750 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.140 -6.482 -11.898 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.387 -7.405 -13.367 1.00 0.00 H new ATOM 708 N ARG A 47 -1.167 -6.635 -13.635 1.00 0.00 N ATOM 709 CA ARG A 47 -0.825 -6.180 -14.967 1.00 0.00 C ATOM 710 C ARG A 47 0.646 -5.881 -15.035 1.00 0.00 C ATOM 711 O ARG A 47 1.411 -6.561 -15.699 1.00 0.00 O ATOM 712 CB ARG A 47 -1.613 -4.912 -15.275 1.00 0.00 C ATOM 713 CG ARG A 47 -1.884 -4.804 -16.764 1.00 0.00 C ATOM 714 CD ARG A 47 -1.487 -3.404 -17.198 1.00 0.00 C ATOM 715 NE ARG A 47 -2.479 -2.845 -18.113 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.829 -3.466 -19.241 1.00 0.00 C ATOM 717 NH1 ARG A 47 -2.288 -4.613 -19.558 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.709 -2.923 -20.031 1.00 0.00 N ATOM 0 H ARG A 47 -1.854 -6.049 -13.160 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.069 -6.955 -15.694 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.555 -4.920 -14.727 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.055 -4.039 -14.936 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.313 -5.552 -17.313 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.937 -4.987 -16.977 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.389 -2.761 -16.323 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.512 -3.432 -17.684 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.917 -1.953 -17.883 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.595 -5.038 -18.942 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.559 -5.083 -20.421 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.129 -2.026 -19.787 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.979 -3.395 -20.894 1.00 0.00 H new ATOM 732 N VAL A 48 1.015 -4.863 -14.311 1.00 0.00 N ATOM 733 CA VAL A 48 2.379 -4.434 -14.222 1.00 0.00 C ATOM 734 C VAL A 48 3.258 -5.607 -13.874 1.00 0.00 C ATOM 735 O VAL A 48 4.137 -5.994 -14.642 1.00 0.00 O ATOM 736 CB VAL A 48 2.420 -3.373 -13.153 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.812 -2.786 -13.091 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.407 -2.308 -13.546 1.00 0.00 C ATOM 0 H VAL A 48 0.367 -4.301 -13.759 1.00 0.00 H new ATOM 0 HA VAL A 48 2.746 -4.032 -15.166 1.00 0.00 H new ATOM 0 HB VAL A 48 2.179 -3.780 -12.171 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.849 -2.017 -12.319 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.528 -3.573 -12.854 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.064 -2.344 -14.055 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.402 -1.516 -12.797 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.677 -1.889 -14.515 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.415 -2.755 -13.608 1.00 0.00 H new ATOM 748 N ARG A 49 3.002 -6.181 -12.718 1.00 0.00 N ATOM 749 CA ARG A 49 3.766 -7.332 -12.280 1.00 0.00 C ATOM 750 C ARG A 49 3.879 -8.327 -13.431 1.00 0.00 C ATOM 751 O ARG A 49 4.900 -8.994 -13.596 1.00 0.00 O ATOM 752 CB ARG A 49 3.098 -8.005 -11.073 1.00 0.00 C ATOM 753 CG ARG A 49 3.945 -9.199 -10.631 1.00 0.00 C ATOM 754 CD ARG A 49 3.457 -9.690 -9.268 1.00 0.00 C ATOM 755 NE ARG A 49 3.962 -11.035 -9.005 1.00 0.00 N ATOM 756 CZ ARG A 49 5.246 -11.257 -8.729 1.00 0.00 C ATOM 757 NH1 ARG A 49 6.082 -10.252 -8.648 1.00 0.00 N ATOM 758 NH2 ARG A 49 5.663 -12.473 -8.516 1.00 0.00 N ATOM 0 H ARG A 49 2.278 -5.874 -12.069 1.00 0.00 H new ATOM 0 HA ARG A 49 4.759 -7.000 -11.978 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.997 -7.293 -10.254 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.093 -8.334 -11.335 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.874 -10.001 -11.366 1.00 0.00 H new ATOM 0 HG3 ARG A 49 4.995 -8.912 -10.572 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.793 -9.008 -8.486 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.367 -9.692 -9.243 1.00 0.00 H new ATOM 0 HE ARG A 49 3.316 -11.824 -9.033 1.00 0.00 H new ATOM 0 HH11 ARG A 49 5.750 -9.299 -8.796 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.065 -10.422 -8.437 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.007 -13.252 -8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.646 -12.645 -8.304 1.00 0.00 H new ATOM 772 N ALA A 50 2.826 -8.399 -14.239 1.00 0.00 N ATOM 773 CA ALA A 50 2.815 -9.288 -15.394 1.00 0.00 C ATOM 774 C ALA A 50 3.612 -8.646 -16.517 1.00 0.00 C ATOM 775 O ALA A 50 4.486 -9.271 -17.117 1.00 0.00 O ATOM 776 CB ALA A 50 1.376 -9.527 -15.867 1.00 0.00 C ATOM 0 H ALA A 50 1.972 -7.854 -14.116 1.00 0.00 H new ATOM 0 HA ALA A 50 3.258 -10.244 -15.116 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.383 -10.193 -16.730 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.799 -9.982 -15.062 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.922 -8.576 -16.146 1.00 0.00 H new ATOM 782 N GLU A 51 3.300 -7.380 -16.777 1.00 0.00 N ATOM 783 CA GLU A 51 3.972 -6.613 -17.812 1.00 0.00 C ATOM 784 C GLU A 51 5.445 -6.901 -17.814 1.00 0.00 C ATOM 785 O GLU A 51 5.979 -7.307 -18.824 1.00 0.00 O ATOM 786 CB GLU A 51 3.746 -5.115 -17.591 1.00 0.00 C ATOM 787 CG GLU A 51 2.294 -4.772 -17.933 1.00 0.00 C ATOM 788 CD GLU A 51 2.200 -4.403 -19.403 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.426 -3.249 -19.718 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.925 -5.287 -20.196 1.00 0.00 O ATOM 0 H GLU A 51 2.577 -6.862 -16.277 1.00 0.00 H new ATOM 0 HA GLU A 51 3.554 -6.904 -18.775 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.961 -4.851 -16.556 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.426 -4.536 -18.215 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.647 -5.622 -17.717 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.948 -3.943 -17.315 1.00 0.00 H new ATOM 797 N LEU A 52 6.102 -6.675 -16.692 1.00 0.00 N ATOM 798 CA LEU A 52 7.531 -6.901 -16.615 1.00 0.00 C ATOM 799 C LEU A 52 7.954 -8.064 -17.503 1.00 0.00 C ATOM 800 O LEU A 52 8.634 -7.861 -18.507 1.00 0.00 O ATOM 801 CB LEU A 52 7.955 -7.166 -15.182 1.00 0.00 C ATOM 802 CG LEU A 52 8.103 -5.846 -14.435 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.342 -5.128 -14.957 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.884 -4.953 -14.648 1.00 0.00 C ATOM 0 H LEU A 52 5.673 -6.338 -15.830 1.00 0.00 H new ATOM 0 HA LEU A 52 8.027 -5.998 -16.971 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.216 -7.795 -14.685 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.899 -7.711 -15.167 1.00 0.00 H new ATOM 0 HG LEU A 52 8.194 -6.054 -13.369 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.462 -4.180 -14.432 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.221 -5.750 -14.788 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.230 -4.939 -16.025 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.018 -4.018 -14.103 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.770 -4.740 -15.711 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.992 -5.462 -14.282 1.00 0.00 H new ATOM 816 N ALA A 53 7.551 -9.274 -17.132 1.00 0.00 N ATOM 817 CA ALA A 53 7.902 -10.454 -17.919 1.00 0.00 C ATOM 818 C ALA A 53 7.708 -10.184 -19.395 1.00 0.00 C ATOM 819 O ALA A 53 8.486 -10.649 -20.221 1.00 0.00 O ATOM 820 CB ALA A 53 7.024 -11.638 -17.539 1.00 0.00 C ATOM 0 H ALA A 53 6.988 -9.465 -16.303 1.00 0.00 H new ATOM 0 HA ALA A 53 8.947 -10.684 -17.712 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.303 -12.505 -18.138 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.160 -11.868 -16.482 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.979 -11.390 -17.725 1.00 0.00 H new ATOM 826 N ARG A 54 6.675 -9.424 -19.710 1.00 0.00 N ATOM 827 CA ARG A 54 6.389 -9.080 -21.094 1.00 0.00 C ATOM 828 C ARG A 54 7.277 -7.922 -21.476 1.00 0.00 C ATOM 829 O ARG A 54 8.067 -7.993 -22.404 1.00 0.00 O ATOM 830 CB ARG A 54 4.922 -8.676 -21.256 1.00 0.00 C ATOM 831 CG ARG A 54 4.039 -9.504 -20.317 1.00 0.00 C ATOM 832 CD ARG A 54 2.571 -9.089 -20.481 1.00 0.00 C ATOM 833 NE ARG A 54 2.469 -7.692 -20.921 1.00 0.00 N ATOM 834 CZ ARG A 54 2.541 -7.349 -22.207 1.00 0.00 C ATOM 835 NH1 ARG A 54 2.694 -8.263 -23.127 1.00 0.00 N ATOM 836 NH2 ARG A 54 2.448 -6.092 -22.539 1.00 0.00 N ATOM 0 H ARG A 54 6.022 -9.034 -19.031 1.00 0.00 H new ATOM 0 HA ARG A 54 6.577 -9.941 -21.735 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.803 -7.615 -21.037 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.608 -8.826 -22.289 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.153 -10.565 -20.538 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.354 -9.358 -19.284 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.084 -9.740 -21.207 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.045 -9.216 -19.535 1.00 0.00 H new ATOM 0 HE ARG A 54 2.339 -6.962 -20.221 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.759 -9.246 -22.863 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.748 -7.994 -24.109 1.00 0.00 H new ATOM 0 HH21 ARG A 54 2.321 -5.382 -21.818 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.502 -5.818 -23.520 1.00 0.00 H new ATOM 850 N PHE A 55 7.151 -6.877 -20.695 1.00 0.00 N ATOM 851 CA PHE A 55 7.934 -5.674 -20.841 1.00 0.00 C ATOM 852 C PHE A 55 9.399 -6.035 -21.038 1.00 0.00 C ATOM 853 O PHE A 55 10.181 -5.265 -21.585 1.00 0.00 O ATOM 854 CB PHE A 55 7.722 -4.852 -19.575 1.00 0.00 C ATOM 855 CG PHE A 55 8.971 -4.140 -19.175 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.297 -2.939 -19.780 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.794 -4.682 -18.196 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.464 -2.264 -19.407 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.961 -4.019 -17.820 1.00 0.00 C ATOM 860 CZ PHE A 55 11.300 -2.806 -18.426 1.00 0.00 C ATOM 0 H PHE A 55 6.486 -6.838 -19.923 1.00 0.00 H new ATOM 0 HA PHE A 55 7.629 -5.096 -21.713 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.924 -4.127 -19.739 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.398 -5.505 -18.765 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.651 -2.523 -20.539 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.530 -5.618 -17.726 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.719 -1.325 -19.876 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.603 -4.442 -17.061 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.204 -2.290 -18.138 1.00 0.00 H new ATOM 870 N LEU A 56 9.755 -7.220 -20.582 1.00 0.00 N ATOM 871 CA LEU A 56 11.115 -7.705 -20.710 1.00 0.00 C ATOM 872 C LEU A 56 11.335 -8.262 -22.108 1.00 0.00 C ATOM 873 O LEU A 56 12.288 -7.886 -22.798 1.00 0.00 O ATOM 874 CB LEU A 56 11.361 -8.816 -19.686 1.00 0.00 C ATOM 875 CG LEU A 56 11.827 -8.258 -18.343 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.617 -6.756 -18.315 1.00 0.00 C ATOM 877 CD2 LEU A 56 11.002 -8.911 -17.236 1.00 0.00 C ATOM 0 H LEU A 56 9.118 -7.867 -20.118 1.00 0.00 H new ATOM 0 HA LEU A 56 11.805 -6.880 -20.533 1.00 0.00 H new ATOM 0 HB2 LEU A 56 10.444 -9.388 -19.543 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.111 -9.507 -20.072 1.00 0.00 H new ATOM 0 HG LEU A 56 12.886 -8.470 -18.196 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.950 -6.360 -17.356 1.00 0.00 H new ATOM 0 HD12 LEU A 56 12.191 -6.293 -19.118 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.559 -6.534 -18.451 1.00 0.00 H new ATOM 0 HD21 LEU A 56 11.321 -8.524 -16.268 1.00 0.00 H new ATOM 0 HD22 LEU A 56 9.947 -8.685 -17.387 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.149 -9.991 -17.262 1.00 0.00 H new ATOM 889 N GLU A 57 10.447 -9.157 -22.524 1.00 0.00 N ATOM 890 CA GLU A 57 10.552 -9.763 -23.847 1.00 0.00 C ATOM 891 C GLU A 57 9.836 -8.925 -24.892 1.00 0.00 C ATOM 892 O GLU A 57 9.979 -9.176 -26.089 1.00 0.00 O ATOM 893 CB GLU A 57 9.929 -11.167 -23.880 1.00 0.00 C ATOM 894 CG GLU A 57 8.976 -11.388 -22.697 1.00 0.00 C ATOM 895 CD GLU A 57 7.938 -12.437 -23.067 1.00 0.00 C ATOM 896 OE1 GLU A 57 6.911 -12.069 -23.608 1.00 0.00 O ATOM 897 OE2 GLU A 57 8.181 -13.600 -22.804 1.00 0.00 O ATOM 0 H GLU A 57 9.652 -9.478 -21.970 1.00 0.00 H new ATOM 0 HA GLU A 57 11.618 -9.823 -24.069 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.387 -11.304 -24.816 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.719 -11.917 -23.857 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.537 -11.711 -21.820 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.484 -10.452 -22.434 1.00 0.00 H new ATOM 904 N ASN A 58 9.022 -7.971 -24.457 1.00 0.00 N ATOM 905 CA ASN A 58 8.264 -7.183 -25.423 1.00 0.00 C ATOM 906 C ASN A 58 7.754 -5.859 -24.852 1.00 0.00 C ATOM 907 O ASN A 58 6.552 -5.596 -24.851 1.00 0.00 O ATOM 908 CB ASN A 58 7.074 -8.022 -25.902 1.00 0.00 C ATOM 909 CG ASN A 58 7.389 -8.684 -27.243 1.00 0.00 C ATOM 910 OD1 ASN A 58 7.915 -8.034 -28.146 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.091 -9.940 -27.434 1.00 0.00 N ATOM 0 H ASN A 58 8.872 -7.729 -23.478 1.00 0.00 H new ATOM 0 HA ASN A 58 8.935 -6.931 -26.244 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.838 -8.785 -25.160 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.192 -7.389 -26.001 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.294 -10.382 -28.331 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.655 -10.480 -26.687 1.00 0.00 H new ATOM 918 N PRO A 59 8.635 -5.009 -24.413 1.00 0.00 N ATOM 919 CA PRO A 59 8.247 -3.669 -23.890 1.00 0.00 C ATOM 920 C PRO A 59 7.745 -2.780 -25.017 1.00 0.00 C ATOM 921 O PRO A 59 7.218 -3.276 -26.015 1.00 0.00 O ATOM 922 CB PRO A 59 9.550 -3.107 -23.307 1.00 0.00 C ATOM 923 CG PRO A 59 10.651 -3.858 -23.986 1.00 0.00 C ATOM 924 CD PRO A 59 10.086 -5.226 -24.358 1.00 0.00 C ATOM 0 HA PRO A 59 7.443 -3.722 -23.156 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.633 -2.036 -23.493 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.588 -3.247 -22.227 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.992 -3.326 -24.874 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.513 -3.962 -23.326 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.474 -5.571 -25.316 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.349 -5.981 -23.617 1.00 0.00 H new ATOM 932 N ALA A 60 7.943 -1.476 -24.870 1.00 0.00 N ATOM 933 CA ALA A 60 7.550 -0.515 -25.895 1.00 0.00 C ATOM 934 C ALA A 60 6.032 -0.446 -26.075 1.00 0.00 C ATOM 935 O ALA A 60 5.465 0.648 -26.184 1.00 0.00 O ATOM 936 CB ALA A 60 8.223 -0.896 -27.220 1.00 0.00 C ATOM 0 H ALA A 60 8.376 -1.057 -24.047 1.00 0.00 H new ATOM 0 HA ALA A 60 7.876 0.475 -25.575 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.935 -0.183 -27.993 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.306 -0.879 -27.096 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.907 -1.897 -27.514 1.00 0.00 H new ATOM 942 N ASP A 61 5.380 -1.601 -26.121 1.00 0.00 N ATOM 943 CA ASP A 61 3.931 -1.635 -26.306 1.00 0.00 C ATOM 944 C ASP A 61 3.255 -2.464 -25.229 1.00 0.00 C ATOM 945 O ASP A 61 3.912 -3.056 -24.375 1.00 0.00 O ATOM 946 CB ASP A 61 3.590 -2.233 -27.672 1.00 0.00 C ATOM 947 CG ASP A 61 2.344 -1.573 -28.243 1.00 0.00 C ATOM 948 OD1 ASP A 61 1.368 -1.464 -27.526 1.00 0.00 O ATOM 949 OD2 ASP A 61 2.375 -1.195 -29.400 1.00 0.00 O ATOM 0 H ASP A 61 5.822 -2.516 -26.034 1.00 0.00 H new ATOM 0 HA ASP A 61 3.568 -0.609 -26.242 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.428 -2.096 -28.356 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.429 -3.307 -27.576 1.00 0.00 H new ATOM 954 N LEU A 62 1.933 -2.510 -25.301 1.00 0.00 N ATOM 955 CA LEU A 62 1.145 -3.273 -24.349 1.00 0.00 C ATOM 956 C LEU A 62 0.893 -4.674 -24.887 1.00 0.00 C ATOM 957 O LEU A 62 0.201 -5.484 -24.258 1.00 0.00 O ATOM 958 CB LEU A 62 -0.201 -2.577 -24.108 1.00 0.00 C ATOM 959 CG LEU A 62 -0.421 -2.354 -22.612 1.00 0.00 C ATOM 960 CD1 LEU A 62 -1.783 -1.683 -22.396 1.00 0.00 C ATOM 961 CD2 LEU A 62 -0.413 -3.696 -21.875 1.00 0.00 C ATOM 0 H LEU A 62 1.384 -2.026 -26.011 1.00 0.00 H new ATOM 0 HA LEU A 62 1.696 -3.337 -23.411 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.223 -1.622 -24.632 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.010 -3.183 -24.515 1.00 0.00 H new ATOM 0 HG LEU A 62 0.378 -1.721 -22.226 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.944 -1.522 -21.330 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.803 -0.725 -22.915 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.571 -2.325 -22.789 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.570 -3.527 -20.810 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.210 -4.329 -22.264 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.548 -4.188 -22.026 1.00 0.00 H new ATOM 973 N ASP A 63 1.445 -4.953 -26.059 1.00 0.00 N ATOM 974 CA ASP A 63 1.267 -6.255 -26.685 1.00 0.00 C ATOM 975 C ASP A 63 2.001 -7.331 -25.898 1.00 0.00 C ATOM 976 O ASP A 63 1.578 -8.467 -25.941 1.00 0.00 O ATOM 977 CB ASP A 63 1.793 -6.223 -28.121 1.00 0.00 C ATOM 978 CG ASP A 63 0.638 -6.361 -29.099 1.00 0.00 C ATOM 979 OD1 ASP A 63 -0.060 -5.384 -29.307 1.00 0.00 O ATOM 980 OD2 ASP A 63 0.462 -7.441 -29.633 1.00 0.00 O ATOM 0 H ASP A 63 2.017 -4.299 -26.593 1.00 0.00 H new ATOM 0 HA ASP A 63 0.202 -6.489 -26.694 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.324 -5.289 -28.302 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.508 -7.031 -28.273 1.00 0.00 H new TER 985 ASP A 63