USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 436 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 24 THR OG1 : rot 180:sc= 0.105 USER MOD Set 1.2: A 60 SER OG : rot 180:sc= 0.00176 USER MOD Set 2.1: A 21 ASN : amide:sc= -2.63 K(o=-4.5,f=-9.9!) USER MOD Set 2.2: A 22 ASN :FLIP amide:sc= -1.82 F(o=-6,f=-4.5) USER MOD Set 3.1: A 1 ARG N :NH3+ -172:sc= 0 (180deg=-0.0583) USER MOD Set 3.2: A 49 HIS : no HD1:sc= -0.534 X(o=-0.53,f=-0.5) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc=-0.00858 X(o=-0.0086,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 142:sc= -1.49 (180deg=-3.39!) USER MOD Single : A 16 SER OG : rot 176:sc= -1.85 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.365 X(o=-0.36,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -1.21 (180deg=-3!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= -0.766 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -170:sc= -1.37 USER MOD Single : A 46 TYR OH : rot 30:sc= 0 USER MOD Single : A 54 THR OG1 : rot 124:sc= 1.19 USER MOD Single : A 62 THR OG1 : rot -78:sc= -0.736 USER MOD Single : A 67 SER OG : rot -45:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.902 -13.579 -3.385 1.00 0.00 N ATOM 2 CA ARG A 1 7.894 -12.490 -3.194 1.00 0.00 C ATOM 3 C ARG A 1 7.280 -11.307 -2.450 1.00 0.00 C ATOM 4 O ARG A 1 6.269 -10.750 -2.877 1.00 0.00 O ATOM 5 CB ARG A 1 8.403 -12.049 -4.570 1.00 0.00 C ATOM 6 CG ARG A 1 9.823 -12.507 -4.867 1.00 0.00 C ATOM 7 CD ARG A 1 9.982 -12.934 -6.319 1.00 0.00 C ATOM 8 NE ARG A 1 10.494 -14.298 -6.434 1.00 0.00 N ATOM 9 CZ ARG A 1 9.755 -15.386 -6.230 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.475 -15.276 -5.898 1.00 0.00 N ATOM 11 NH2 ARG A 1 10.299 -16.589 -6.357 1.00 0.00 N ATOM 0 H1 ARG A 1 7.379 -14.419 -3.770 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.467 -13.816 -2.471 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.165 -13.265 -4.048 1.00 0.00 H new ATOM 0 HA ARG A 1 8.722 -12.860 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.735 -12.440 -5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.360 -10.962 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.520 -11.699 -4.646 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.082 -13.339 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.019 -12.864 -6.825 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.660 -12.248 -6.827 1.00 0.00 H new ATOM 0 HE ARG A 1 11.475 -14.423 -6.685 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.052 -14.353 -5.798 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.914 -16.114 -5.743 1.00 0.00 H new ATOM 0 HH21 ARG A 1 11.283 -16.680 -6.611 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.734 -17.423 -6.201 1.00 0.00 H new ATOM 27 N ASP A 2 7.898 -10.925 -1.334 1.00 0.00 N ATOM 28 CA ASP A 2 7.413 -9.805 -0.530 1.00 0.00 C ATOM 29 C ASP A 2 7.141 -8.585 -1.405 1.00 0.00 C ATOM 30 O ASP A 2 7.485 -8.572 -2.587 1.00 0.00 O ATOM 31 CB ASP A 2 8.432 -9.451 0.555 1.00 0.00 C ATOM 32 CG ASP A 2 9.796 -9.123 -0.021 1.00 0.00 C ATOM 33 OD1 ASP A 2 9.856 -8.352 -1.003 1.00 0.00 O ATOM 34 OD2 ASP A 2 10.804 -9.635 0.509 1.00 0.00 O ATOM 0 H ASP A 2 8.736 -11.375 -0.966 1.00 0.00 H new ATOM 0 HA ASP A 2 6.478 -10.107 -0.057 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.068 -8.598 1.128 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.525 -10.286 1.250 1.00 0.00 H new ATOM 39 N GLY A 3 6.516 -7.564 -0.826 1.00 0.00 N ATOM 40 CA GLY A 3 6.211 -6.365 -1.581 1.00 0.00 C ATOM 41 C GLY A 3 6.783 -5.110 -0.953 1.00 0.00 C ATOM 42 O GLY A 3 6.040 -4.274 -0.433 1.00 0.00 O ATOM 0 H GLY A 3 6.217 -7.547 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.603 -6.470 -2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.129 -6.261 -1.667 1.00 0.00 H new ATOM 46 N TYR A 4 8.107 -4.970 -1.015 1.00 0.00 N ATOM 47 CA TYR A 4 8.778 -3.800 -0.461 1.00 0.00 C ATOM 48 C TYR A 4 9.770 -3.189 -1.452 1.00 0.00 C ATOM 49 O TYR A 4 10.732 -2.541 -1.040 1.00 0.00 O ATOM 50 CB TYR A 4 9.521 -4.162 0.824 1.00 0.00 C ATOM 51 CG TYR A 4 9.921 -2.957 1.653 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.043 -1.894 1.843 1.00 0.00 C ATOM 53 CD2 TYR A 4 11.175 -2.885 2.247 1.00 0.00 C ATOM 54 CE1 TYR A 4 9.404 -0.796 2.603 1.00 0.00 C ATOM 55 CE2 TYR A 4 11.543 -1.791 3.007 1.00 0.00 C ATOM 56 CZ TYR A 4 10.655 -0.750 3.183 1.00 0.00 C ATOM 57 OH TYR A 4 11.018 0.340 3.941 1.00 0.00 O ATOM 0 H TYR A 4 8.733 -5.652 -1.443 1.00 0.00 H new ATOM 0 HA TYR A 4 8.003 -3.065 -0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.890 -4.814 1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.415 -4.730 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.063 -1.927 1.389 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.874 -3.697 2.113 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.711 0.020 2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 4 12.522 -1.751 3.461 1.00 0.00 H new ATOM 0 HH TYR A 4 11.930 0.215 4.278 1.00 0.00 H new ATOM 67 N PRO A 5 9.565 -3.365 -2.773 1.00 0.00 N ATOM 68 CA PRO A 5 10.470 -2.798 -3.774 1.00 0.00 C ATOM 69 C PRO A 5 10.460 -1.277 -3.736 1.00 0.00 C ATOM 70 O PRO A 5 11.430 -0.631 -4.131 1.00 0.00 O ATOM 71 CB PRO A 5 9.911 -3.307 -5.107 1.00 0.00 C ATOM 72 CG PRO A 5 8.488 -3.641 -4.823 1.00 0.00 C ATOM 73 CD PRO A 5 8.452 -4.105 -3.396 1.00 0.00 C ATOM 0 HA PRO A 5 11.506 -3.091 -3.605 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.991 -2.548 -5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.460 -4.181 -5.458 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.846 -2.772 -4.968 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.127 -4.419 -5.496 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.499 -3.873 -2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.592 -5.183 -3.319 1.00 0.00 H new ATOM 81 N LEU A 6 9.349 -0.714 -3.255 1.00 0.00 N ATOM 82 CA LEU A 6 9.191 0.735 -3.154 1.00 0.00 C ATOM 83 C LEU A 6 9.774 1.437 -4.383 1.00 0.00 C ATOM 84 O LEU A 6 10.751 2.175 -4.282 1.00 0.00 O ATOM 85 CB LEU A 6 9.838 1.253 -1.859 1.00 0.00 C ATOM 86 CG LEU A 6 11.370 1.185 -1.809 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.940 2.451 -1.184 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.823 -0.042 -1.032 1.00 0.00 C ATOM 0 H LEU A 6 8.542 -1.245 -2.928 1.00 0.00 H new ATOM 0 HA LEU A 6 8.126 0.965 -3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.533 2.289 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.439 0.681 -1.021 1.00 0.00 H new ATOM 0 HG LEU A 6 11.745 1.105 -2.829 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.028 2.385 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.643 3.315 -1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.557 2.560 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.912 -0.075 -1.006 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.437 0.009 -0.014 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.444 -0.941 -1.518 1.00 0.00 H new ATOM 100 N ALA A 7 9.157 1.178 -5.543 1.00 0.00 N ATOM 101 CA ALA A 7 9.583 1.750 -6.829 1.00 0.00 C ATOM 102 C ALA A 7 10.495 2.967 -6.660 1.00 0.00 C ATOM 103 O ALA A 7 11.704 2.820 -6.481 1.00 0.00 O ATOM 104 CB ALA A 7 8.361 2.100 -7.669 1.00 0.00 C ATOM 0 H ALA A 7 8.346 0.564 -5.617 1.00 0.00 H new ATOM 0 HA ALA A 7 10.173 0.993 -7.345 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.683 2.523 -8.621 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.775 1.199 -7.852 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.750 2.828 -7.136 1.00 0.00 H new ATOM 110 N SER A 8 9.918 4.159 -6.711 1.00 0.00 N ATOM 111 CA SER A 8 10.693 5.383 -6.555 1.00 0.00 C ATOM 112 C SER A 8 11.314 5.433 -5.157 1.00 0.00 C ATOM 113 O SER A 8 11.626 4.392 -4.581 1.00 0.00 O ATOM 114 CB SER A 8 9.808 6.607 -6.806 1.00 0.00 C ATOM 115 OG SER A 8 10.474 7.563 -7.613 1.00 0.00 O ATOM 0 H SER A 8 8.919 4.305 -6.859 1.00 0.00 H new ATOM 0 HA SER A 8 11.498 5.392 -7.290 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.883 6.297 -7.293 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.531 7.060 -5.854 1.00 0.00 H new ATOM 0 HG SER A 8 9.887 8.334 -7.760 1.00 0.00 H new ATOM 121 N ASN A 9 11.501 6.629 -4.610 1.00 0.00 N ATOM 122 CA ASN A 9 12.090 6.762 -3.284 1.00 0.00 C ATOM 123 C ASN A 9 11.048 6.554 -2.188 1.00 0.00 C ATOM 124 O ASN A 9 10.836 7.426 -1.345 1.00 0.00 O ATOM 125 CB ASN A 9 12.749 8.135 -3.130 1.00 0.00 C ATOM 126 CG ASN A 9 14.206 8.128 -3.548 1.00 0.00 C ATOM 127 OD1 ASN A 9 15.094 8.421 -2.748 1.00 0.00 O ATOM 128 ND2 ASN A 9 14.459 7.793 -4.808 1.00 0.00 N ATOM 0 H ASN A 9 11.256 7.511 -5.059 1.00 0.00 H new ATOM 0 HA ASN A 9 12.849 5.987 -3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.205 8.865 -3.730 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.674 8.457 -2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 9 15.421 7.771 -5.147 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.691 7.557 -5.437 1.00 0.00 H new ATOM 135 N GLY A 10 10.412 5.386 -2.194 1.00 0.00 N ATOM 136 CA GLY A 10 9.418 5.081 -1.182 1.00 0.00 C ATOM 137 C GLY A 10 7.990 5.239 -1.668 1.00 0.00 C ATOM 138 O GLY A 10 7.275 6.137 -1.221 1.00 0.00 O ATOM 0 H GLY A 10 10.567 4.647 -2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.565 4.057 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.575 5.733 -0.322 1.00 0.00 H new ATOM 142 N CYS A 11 7.560 4.358 -2.568 1.00 0.00 N ATOM 143 CA CYS A 11 6.196 4.409 -3.082 1.00 0.00 C ATOM 144 C CYS A 11 5.869 3.191 -3.942 1.00 0.00 C ATOM 145 O CYS A 11 6.528 2.932 -4.949 1.00 0.00 O ATOM 146 CB CYS A 11 5.954 5.686 -3.883 1.00 0.00 C ATOM 147 SG CYS A 11 7.234 6.071 -5.114 1.00 0.00 S ATOM 0 H CYS A 11 8.132 3.606 -2.953 1.00 0.00 H new ATOM 0 HA CYS A 11 5.534 4.405 -2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.994 5.602 -4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.874 6.523 -3.189 1.00 0.00 H new ATOM 152 N LYS A 12 4.835 2.455 -3.542 1.00 0.00 N ATOM 153 CA LYS A 12 4.400 1.269 -4.275 1.00 0.00 C ATOM 154 C LYS A 12 2.991 1.468 -4.833 1.00 0.00 C ATOM 155 O LYS A 12 2.818 1.790 -6.009 1.00 0.00 O ATOM 156 CB LYS A 12 4.427 0.040 -3.365 1.00 0.00 C ATOM 157 CG LYS A 12 5.810 -0.558 -3.178 1.00 0.00 C ATOM 158 CD LYS A 12 5.741 -1.896 -2.460 1.00 0.00 C ATOM 159 CE LYS A 12 5.014 -2.941 -3.293 1.00 0.00 C ATOM 160 NZ LYS A 12 3.934 -3.614 -2.520 1.00 0.00 N ATOM 0 H LYS A 12 4.281 2.660 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 12 5.088 1.112 -5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.026 0.314 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.766 -0.721 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.286 -0.688 -4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.433 0.131 -2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.750 -2.244 -2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.231 -1.771 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.587 -2.468 -4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.728 -3.686 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.117 -3.783 -3.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.284 -4.522 -2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.646 -3.008 -1.726 1.00 0.00 H new ATOM 174 N PHE A 13 1.988 1.282 -3.977 1.00 0.00 N ATOM 175 CA PHE A 13 0.594 1.447 -4.376 1.00 0.00 C ATOM 176 C PHE A 13 0.020 2.730 -3.780 1.00 0.00 C ATOM 177 O PHE A 13 0.768 3.603 -3.348 1.00 0.00 O ATOM 178 CB PHE A 13 -0.232 0.237 -3.931 1.00 0.00 C ATOM 179 CG PHE A 13 0.283 -1.071 -4.464 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.624 -1.205 -5.800 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.424 -2.166 -3.627 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.096 -2.406 -6.293 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.897 -3.371 -4.114 1.00 0.00 C ATOM 184 CZ PHE A 13 1.233 -3.491 -5.448 1.00 0.00 C ATOM 0 H PHE A 13 2.117 1.016 -3.001 1.00 0.00 H new ATOM 0 HA PHE A 13 0.549 1.519 -5.463 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.244 0.197 -2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.263 0.372 -4.257 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.520 -0.360 -6.464 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.162 -2.078 -2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.357 -2.497 -7.337 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.003 -4.217 -3.452 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.602 -4.431 -5.830 1.00 0.00 H new ATOM 194 N GLY A 14 -1.307 2.846 -3.761 1.00 0.00 N ATOM 195 CA GLY A 14 -1.942 4.035 -3.216 1.00 0.00 C ATOM 196 C GLY A 14 -1.557 4.302 -1.772 1.00 0.00 C ATOM 197 O GLY A 14 -0.389 4.206 -1.407 1.00 0.00 O ATOM 0 H GLY A 14 -1.952 2.139 -4.113 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.670 4.897 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.024 3.926 -3.284 1.00 0.00 H new ATOM 201 N CYS A 15 -2.544 4.645 -0.949 1.00 0.00 N ATOM 202 CA CYS A 15 -2.298 4.928 0.463 1.00 0.00 C ATOM 203 C CYS A 15 -1.332 6.097 0.623 1.00 0.00 C ATOM 204 O CYS A 15 -0.242 6.101 0.052 1.00 0.00 O ATOM 205 CB CYS A 15 -1.732 3.692 1.159 1.00 0.00 C ATOM 206 SG CYS A 15 -1.833 3.741 2.980 1.00 0.00 S ATOM 0 H CYS A 15 -3.519 4.734 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.248 5.197 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.266 2.812 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.688 3.572 0.868 1.00 0.00 H new ATOM 211 N SER A 16 -1.736 7.089 1.408 1.00 0.00 N ATOM 212 CA SER A 16 -0.902 8.261 1.645 1.00 0.00 C ATOM 213 C SER A 16 -1.606 9.253 2.565 1.00 0.00 C ATOM 214 O SER A 16 -2.727 9.011 3.015 1.00 0.00 O ATOM 215 CB SER A 16 -0.551 8.942 0.320 1.00 0.00 C ATOM 216 OG SER A 16 0.196 10.128 0.535 1.00 0.00 O ATOM 0 H SER A 16 -2.635 7.105 1.890 1.00 0.00 H new ATOM 0 HA SER A 16 0.016 7.928 2.130 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.022 8.256 -0.304 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.466 9.179 -0.224 1.00 0.00 H new ATOM 0 HG SER A 16 0.463 10.508 -0.328 1.00 0.00 H new ATOM 222 N GLY A 17 -0.944 10.372 2.837 1.00 0.00 N ATOM 223 CA GLY A 17 -1.523 11.386 3.698 1.00 0.00 C ATOM 224 C GLY A 17 -2.164 12.511 2.911 1.00 0.00 C ATOM 225 O GLY A 17 -3.248 12.981 3.257 1.00 0.00 O ATOM 0 H GLY A 17 -0.016 10.595 2.476 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.270 10.927 4.345 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.748 11.795 4.346 1.00 0.00 H new ATOM 229 N LEU A 18 -1.494 12.941 1.847 1.00 0.00 N ATOM 230 CA LEU A 18 -2.004 14.018 1.004 1.00 0.00 C ATOM 231 C LEU A 18 -3.088 13.497 0.065 1.00 0.00 C ATOM 232 O LEU A 18 -2.939 13.533 -1.156 1.00 0.00 O ATOM 233 CB LEU A 18 -0.869 14.653 0.193 1.00 0.00 C ATOM 234 CG LEU A 18 0.521 14.564 0.831 1.00 0.00 C ATOM 235 CD1 LEU A 18 1.290 13.378 0.270 1.00 0.00 C ATOM 236 CD2 LEU A 18 1.294 15.857 0.611 1.00 0.00 C ATOM 0 H LEU A 18 -0.596 12.561 1.547 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.438 14.779 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.833 14.175 -0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.107 15.703 0.026 1.00 0.00 H new ATOM 0 HG LEU A 18 0.399 14.417 1.904 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.275 13.330 0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.745 12.458 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.402 13.494 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.279 15.775 1.071 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.407 16.036 -0.458 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.751 16.687 1.062 1.00 0.00 H new ATOM 248 N GLY A 19 -4.180 13.010 0.646 1.00 0.00 N ATOM 249 CA GLY A 19 -5.273 12.486 -0.151 1.00 0.00 C ATOM 250 C GLY A 19 -5.966 11.317 0.519 1.00 0.00 C ATOM 251 O GLY A 19 -5.352 10.280 0.766 1.00 0.00 O ATOM 0 H GLY A 19 -4.327 12.969 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.998 13.279 -0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.893 12.171 -1.123 1.00 0.00 H new ATOM 255 N GLU A 20 -7.251 11.485 0.816 1.00 0.00 N ATOM 256 CA GLU A 20 -8.030 10.437 1.465 1.00 0.00 C ATOM 257 C GLU A 20 -8.452 9.365 0.464 1.00 0.00 C ATOM 258 O GLU A 20 -8.750 8.232 0.845 1.00 0.00 O ATOM 259 CB GLU A 20 -9.267 11.038 2.135 1.00 0.00 C ATOM 260 CG GLU A 20 -10.013 10.058 3.025 1.00 0.00 C ATOM 261 CD GLU A 20 -10.938 10.752 4.007 1.00 0.00 C ATOM 262 OE1 GLU A 20 -11.659 11.682 3.587 1.00 0.00 O ATOM 263 OE2 GLU A 20 -10.943 10.365 5.195 1.00 0.00 O ATOM 0 H GLU A 20 -7.775 12.337 0.617 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.401 9.970 2.222 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.965 11.899 2.731 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.945 11.405 1.365 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.594 9.377 2.403 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.293 9.452 3.575 1.00 0.00 H new ATOM 270 N ASN A 21 -8.477 9.725 -0.815 1.00 0.00 N ATOM 271 CA ASN A 21 -8.864 8.796 -1.864 1.00 0.00 C ATOM 272 C ASN A 21 -7.683 7.899 -2.251 1.00 0.00 C ATOM 273 O ASN A 21 -6.946 7.430 -1.384 1.00 0.00 O ATOM 274 CB ASN A 21 -9.395 9.577 -3.072 1.00 0.00 C ATOM 275 CG ASN A 21 -8.333 10.450 -3.712 1.00 0.00 C ATOM 276 OD1 ASN A 21 -7.658 10.036 -4.655 1.00 0.00 O ATOM 277 ND2 ASN A 21 -8.180 11.668 -3.203 1.00 0.00 N ATOM 0 H ASN A 21 -8.232 10.658 -1.148 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.659 8.147 -1.497 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.780 8.876 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.232 10.200 -2.758 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.482 12.300 -3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.761 11.971 -2.421 1.00 0.00 H new ATOM 284 N ASN A 22 -7.506 7.658 -3.549 1.00 0.00 N ATOM 285 CA ASN A 22 -6.416 6.814 -4.036 1.00 0.00 C ATOM 286 C ASN A 22 -6.412 5.457 -3.328 1.00 0.00 C ATOM 287 O ASN A 22 -5.390 5.037 -2.784 1.00 0.00 O ATOM 288 CB ASN A 22 -5.062 7.507 -3.841 1.00 0.00 C ATOM 289 CG ASN A 22 -5.167 9.022 -3.834 1.00 0.00 C ATOM 290 OD1 ASN A 22 -5.139 9.623 -5.018 1.00 0.00 O flip ATOM 291 ND2 ASN A 22 -5.271 9.643 -2.776 1.00 0.00 N flip ATOM 0 H ASN A 22 -8.104 8.036 -4.283 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.578 6.649 -5.101 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -4.622 7.174 -2.901 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.384 7.199 -4.637 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.288 9.140 -1.889 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.340 10.661 -2.787 1.00 0.00 H new ATOM 298 N PRO A 23 -7.557 4.749 -3.325 1.00 0.00 N ATOM 299 CA PRO A 23 -7.678 3.441 -2.682 1.00 0.00 C ATOM 300 C PRO A 23 -7.267 2.292 -3.601 1.00 0.00 C ATOM 301 O PRO A 23 -7.737 1.165 -3.444 1.00 0.00 O ATOM 302 CB PRO A 23 -9.170 3.369 -2.379 1.00 0.00 C ATOM 303 CG PRO A 23 -9.811 4.100 -3.511 1.00 0.00 C ATOM 304 CD PRO A 23 -8.832 5.167 -3.943 1.00 0.00 C ATOM 0 HA PRO A 23 -7.030 3.343 -1.811 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.516 2.337 -2.325 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.404 3.834 -1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.033 3.421 -4.335 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.757 4.544 -3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.752 5.220 -5.029 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.139 6.154 -3.598 1.00 0.00 H new ATOM 312 N THR A 24 -6.393 2.581 -4.561 1.00 0.00 N ATOM 313 CA THR A 24 -5.929 1.569 -5.502 1.00 0.00 C ATOM 314 C THR A 24 -5.237 0.419 -4.778 1.00 0.00 C ATOM 315 O THR A 24 -5.485 -0.749 -5.072 1.00 0.00 O ATOM 316 CB THR A 24 -4.975 2.192 -6.522 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.189 3.589 -6.623 1.00 0.00 O ATOM 318 CG2 THR A 24 -5.118 1.605 -7.910 1.00 0.00 C ATOM 0 H THR A 24 -5.993 3.508 -4.707 1.00 0.00 H new ATOM 0 HA THR A 24 -6.800 1.170 -6.022 1.00 0.00 H new ATOM 0 HB THR A 24 -3.974 1.972 -6.152 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.568 3.968 -7.279 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.413 2.091 -8.585 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.910 0.536 -7.876 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.134 1.766 -8.270 1.00 0.00 H new ATOM 326 N CYS A 25 -4.363 0.757 -3.833 1.00 0.00 N ATOM 327 CA CYS A 25 -3.630 -0.250 -3.070 1.00 0.00 C ATOM 328 C CYS A 25 -4.560 -1.349 -2.561 1.00 0.00 C ATOM 329 O CYS A 25 -4.212 -2.529 -2.584 1.00 0.00 O ATOM 330 CB CYS A 25 -2.905 0.400 -1.890 1.00 0.00 C ATOM 331 SG CYS A 25 -1.854 -0.752 -0.944 1.00 0.00 S ATOM 0 H CYS A 25 -4.145 1.720 -3.577 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.898 -0.703 -3.739 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.288 1.218 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.644 0.837 -1.218 1.00 0.00 H new ATOM 336 N ASN A 26 -5.744 -0.954 -2.104 1.00 0.00 N ATOM 337 CA ASN A 26 -6.721 -1.907 -1.589 1.00 0.00 C ATOM 338 C ASN A 26 -7.077 -2.952 -2.645 1.00 0.00 C ATOM 339 O ASN A 26 -6.946 -4.153 -2.411 1.00 0.00 O ATOM 340 CB ASN A 26 -7.984 -1.175 -1.133 1.00 0.00 C ATOM 341 CG ASN A 26 -7.896 -0.715 0.308 1.00 0.00 C ATOM 342 OD1 ASN A 26 -8.379 -1.389 1.219 1.00 0.00 O ATOM 343 ND2 ASN A 26 -7.277 0.440 0.525 1.00 0.00 N ATOM 0 H ASN A 26 -6.050 0.019 -2.080 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.276 -2.419 -0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.153 -0.312 -1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.845 -1.834 -1.249 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.188 0.800 1.475 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.891 0.967 -0.258 1.00 0.00 H new ATOM 350 N HIS A 27 -7.528 -2.485 -3.805 1.00 0.00 N ATOM 351 CA HIS A 27 -7.904 -3.379 -4.894 1.00 0.00 C ATOM 352 C HIS A 27 -6.674 -4.045 -5.505 1.00 0.00 C ATOM 353 O HIS A 27 -6.675 -5.247 -5.766 1.00 0.00 O ATOM 354 CB HIS A 27 -8.673 -2.609 -5.972 1.00 0.00 C ATOM 355 CG HIS A 27 -10.014 -3.197 -6.286 1.00 0.00 C ATOM 356 ND1 HIS A 27 -11.203 -2.567 -5.983 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.351 -4.366 -6.881 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.212 -3.323 -6.378 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.722 -4.420 -6.926 1.00 0.00 N ATOM 0 H HIS A 27 -7.642 -1.493 -4.015 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.548 -4.158 -4.485 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.805 -1.577 -5.646 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.075 -2.581 -6.883 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.668 -5.116 -7.251 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.260 -3.084 -6.271 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.273 -5.183 -7.319 1.00 0.00 H new ATOM 368 N VAL A 28 -5.630 -3.255 -5.731 1.00 0.00 N ATOM 369 CA VAL A 28 -4.394 -3.765 -6.315 1.00 0.00 C ATOM 370 C VAL A 28 -3.843 -4.941 -5.514 1.00 0.00 C ATOM 371 O VAL A 28 -3.638 -6.029 -6.052 1.00 0.00 O ATOM 372 CB VAL A 28 -3.319 -2.661 -6.402 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.059 -3.191 -7.070 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.857 -1.451 -7.150 1.00 0.00 C ATOM 0 H VAL A 28 -5.615 -2.258 -5.518 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.638 -4.106 -7.321 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.062 -2.351 -5.389 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.313 -2.398 -7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.663 -4.024 -6.490 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.297 -3.531 -8.078 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.086 -0.683 -7.202 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.144 -1.745 -8.159 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.727 -1.057 -6.626 1.00 0.00 H new ATOM 384 N CYS A 29 -3.603 -4.718 -4.225 1.00 0.00 N ATOM 385 CA CYS A 29 -3.073 -5.762 -3.352 1.00 0.00 C ATOM 386 C CYS A 29 -3.966 -6.999 -3.373 1.00 0.00 C ATOM 387 O CYS A 29 -3.482 -8.124 -3.490 1.00 0.00 O ATOM 388 CB CYS A 29 -2.941 -5.241 -1.920 1.00 0.00 C ATOM 389 SG CYS A 29 -1.344 -4.439 -1.566 1.00 0.00 S ATOM 0 H CYS A 29 -3.767 -3.824 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.087 -6.042 -3.723 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.744 -4.529 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.080 -6.072 -1.228 1.00 0.00 H new ATOM 394 N GLU A 30 -5.272 -6.782 -3.258 1.00 0.00 N ATOM 395 CA GLU A 30 -6.233 -7.880 -3.261 1.00 0.00 C ATOM 396 C GLU A 30 -6.496 -8.395 -4.677 1.00 0.00 C ATOM 397 O GLU A 30 -7.270 -9.333 -4.866 1.00 0.00 O ATOM 398 CB GLU A 30 -7.547 -7.433 -2.618 1.00 0.00 C ATOM 399 CG GLU A 30 -7.524 -7.467 -1.099 1.00 0.00 C ATOM 400 CD GLU A 30 -8.904 -7.300 -0.492 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.677 -8.281 -0.496 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.210 -6.189 -0.012 1.00 0.00 O ATOM 0 H GLU A 30 -5.690 -5.856 -3.162 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.804 -8.697 -2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.776 -6.419 -2.947 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.353 -8.074 -2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.097 -8.413 -0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.871 -6.676 -0.731 1.00 0.00 H new ATOM 409 N LYS A 31 -5.859 -7.780 -5.672 1.00 0.00 N ATOM 410 CA LYS A 31 -6.044 -8.188 -7.061 1.00 0.00 C ATOM 411 C LYS A 31 -4.849 -8.990 -7.570 1.00 0.00 C ATOM 412 O LYS A 31 -4.972 -10.176 -7.874 1.00 0.00 O ATOM 413 CB LYS A 31 -6.260 -6.961 -7.950 1.00 0.00 C ATOM 414 CG LYS A 31 -7.714 -6.532 -8.053 1.00 0.00 C ATOM 415 CD LYS A 31 -8.314 -6.903 -9.400 1.00 0.00 C ATOM 416 CE LYS A 31 -8.265 -8.404 -9.640 1.00 0.00 C ATOM 417 NZ LYS A 31 -9.129 -8.813 -10.780 1.00 0.00 N ATOM 0 H LYS A 31 -5.213 -7.001 -5.542 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.926 -8.826 -7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.672 -6.131 -7.558 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.882 -7.176 -8.949 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.290 -7.002 -7.256 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.787 -5.454 -7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.348 -6.560 -9.445 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.773 -6.389 -10.194 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.237 -8.707 -9.837 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.583 -8.926 -8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.067 -9.843 -10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.115 -8.548 -10.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.810 -8.335 -11.647 1.00 0.00 H new ATOM 431 N LYS A 32 -3.697 -8.333 -7.671 1.00 0.00 N ATOM 432 CA LYS A 32 -2.486 -8.988 -8.156 1.00 0.00 C ATOM 433 C LYS A 32 -1.800 -9.776 -7.050 1.00 0.00 C ATOM 434 O LYS A 32 -1.122 -10.770 -7.312 1.00 0.00 O ATOM 435 CB LYS A 32 -1.521 -7.955 -8.737 1.00 0.00 C ATOM 436 CG LYS A 32 -1.271 -6.781 -7.807 1.00 0.00 C ATOM 437 CD LYS A 32 0.049 -6.092 -8.115 1.00 0.00 C ATOM 438 CE LYS A 32 -0.104 -5.066 -9.227 1.00 0.00 C ATOM 439 NZ LYS A 32 -0.695 -5.662 -10.456 1.00 0.00 N ATOM 0 H LYS A 32 -3.577 -7.351 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.777 -9.688 -8.939 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.571 -8.441 -8.962 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.921 -7.584 -9.681 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.086 -6.064 -7.899 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.268 -7.129 -6.774 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.424 -5.603 -7.216 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.790 -6.837 -8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.735 -4.247 -8.881 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.871 -4.639 -9.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.435 -5.085 -11.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.333 -6.629 -10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.731 -5.690 -10.365 1.00 0.00 H new ATOM 453 N ALA A 33 -1.996 -9.345 -5.814 1.00 0.00 N ATOM 454 CA ALA A 33 -1.412 -10.031 -4.673 1.00 0.00 C ATOM 455 C ALA A 33 -2.447 -10.963 -4.058 1.00 0.00 C ATOM 456 O ALA A 33 -2.109 -11.895 -3.327 1.00 0.00 O ATOM 457 CB ALA A 33 -0.907 -9.029 -3.645 1.00 0.00 C ATOM 0 H ALA A 33 -2.554 -8.525 -5.576 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.559 -10.621 -5.008 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.474 -9.563 -2.799 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.148 -8.392 -4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.737 -8.413 -3.299 1.00 0.00 H new ATOM 463 N GLY A 34 -3.712 -10.709 -4.383 1.00 0.00 N ATOM 464 CA GLY A 34 -4.801 -11.526 -3.891 1.00 0.00 C ATOM 465 C GLY A 34 -4.677 -11.866 -2.416 1.00 0.00 C ATOM 466 O GLY A 34 -5.161 -12.907 -1.972 1.00 0.00 O ATOM 0 H GLY A 34 -4.002 -9.940 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.743 -11.003 -4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.842 -12.450 -4.468 1.00 0.00 H new ATOM 470 N SER A 35 -4.026 -10.990 -1.657 1.00 0.00 N ATOM 471 CA SER A 35 -3.842 -11.209 -0.226 1.00 0.00 C ATOM 472 C SER A 35 -4.135 -9.937 0.564 1.00 0.00 C ATOM 473 O SER A 35 -4.392 -8.880 -0.013 1.00 0.00 O ATOM 474 CB SER A 35 -2.415 -11.686 0.057 1.00 0.00 C ATOM 475 OG SER A 35 -2.418 -12.861 0.849 1.00 0.00 O ATOM 0 H SER A 35 -3.618 -10.124 -2.008 1.00 0.00 H new ATOM 0 HA SER A 35 -4.545 -11.979 0.092 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.899 -11.879 -0.884 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.860 -10.900 0.569 1.00 0.00 H new ATOM 0 HG SER A 35 -1.495 -13.146 1.015 1.00 0.00 H new ATOM 481 N ASP A 36 -4.092 -10.047 1.888 1.00 0.00 N ATOM 482 CA ASP A 36 -4.350 -8.905 2.760 1.00 0.00 C ATOM 483 C ASP A 36 -3.119 -8.570 3.596 1.00 0.00 C ATOM 484 O ASP A 36 -3.233 -8.047 4.705 1.00 0.00 O ATOM 485 CB ASP A 36 -5.540 -9.194 3.677 1.00 0.00 C ATOM 486 CG ASP A 36 -5.291 -10.379 4.590 1.00 0.00 C ATOM 487 OD1 ASP A 36 -5.463 -11.528 4.132 1.00 0.00 O ATOM 488 OD2 ASP A 36 -4.923 -10.157 5.763 1.00 0.00 O ATOM 0 H ASP A 36 -3.881 -10.915 2.381 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.585 -8.046 2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.753 -8.312 4.281 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.425 -9.386 3.070 1.00 0.00 H new ATOM 493 N TYR A 37 -1.943 -8.874 3.058 1.00 0.00 N ATOM 494 CA TYR A 37 -0.691 -8.605 3.755 1.00 0.00 C ATOM 495 C TYR A 37 -0.037 -7.334 3.223 1.00 0.00 C ATOM 496 O TYR A 37 0.523 -7.324 2.126 1.00 0.00 O ATOM 497 CB TYR A 37 0.266 -9.788 3.604 1.00 0.00 C ATOM 498 CG TYR A 37 -0.135 -11.000 4.416 1.00 0.00 C ATOM 499 CD1 TYR A 37 0.318 -11.167 5.718 1.00 0.00 C ATOM 500 CD2 TYR A 37 -0.966 -11.975 3.880 1.00 0.00 C ATOM 501 CE1 TYR A 37 -0.046 -12.274 6.463 1.00 0.00 C ATOM 502 CE2 TYR A 37 -1.336 -13.083 4.618 1.00 0.00 C ATOM 503 CZ TYR A 37 -0.872 -13.228 5.908 1.00 0.00 C ATOM 504 OH TYR A 37 -1.236 -14.330 6.647 1.00 0.00 O ATOM 0 H TYR A 37 -1.831 -9.307 2.141 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.915 -8.462 4.812 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.321 -10.068 2.552 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.266 -9.476 3.903 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.965 -10.421 6.156 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -1.329 -11.865 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.315 -12.390 7.474 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.985 -13.831 4.187 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.821 -14.905 6.111 1.00 0.00 H new ATOM 514 N GLY A 38 -0.114 -6.262 4.006 1.00 0.00 N ATOM 515 CA GLY A 38 0.471 -5.001 3.594 1.00 0.00 C ATOM 516 C GLY A 38 0.943 -4.163 4.766 1.00 0.00 C ATOM 517 O GLY A 38 1.081 -4.662 5.884 1.00 0.00 O ATOM 0 H GLY A 38 -0.571 -6.245 4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.313 -5.196 2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.263 -4.435 3.020 1.00 0.00 H new ATOM 521 N TYR A 39 1.194 -2.883 4.506 1.00 0.00 N ATOM 522 CA TYR A 39 1.656 -1.959 5.537 1.00 0.00 C ATOM 523 C TYR A 39 1.573 -0.518 5.034 1.00 0.00 C ATOM 524 O TYR A 39 2.049 -0.203 3.944 1.00 0.00 O ATOM 525 CB TYR A 39 3.095 -2.310 5.959 1.00 0.00 C ATOM 526 CG TYR A 39 4.005 -1.113 6.170 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.758 -0.196 7.183 1.00 0.00 C ATOM 528 CD2 TYR A 39 5.107 -0.900 5.350 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.583 0.897 7.372 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.937 0.189 5.530 1.00 0.00 C ATOM 531 CZ TYR A 39 5.671 1.086 6.543 1.00 0.00 C ATOM 532 OH TYR A 39 6.494 2.173 6.729 1.00 0.00 O ATOM 0 H TYR A 39 1.084 -2.460 3.584 1.00 0.00 H new ATOM 0 HA TYR A 39 1.010 -2.053 6.410 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.057 -2.888 6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.535 -2.954 5.198 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.908 -0.339 7.834 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.318 -1.601 4.556 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.377 1.601 8.165 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.788 0.337 4.882 1.00 0.00 H new ATOM 0 HH TYR A 39 7.212 2.157 6.063 1.00 0.00 H new ATOM 542 N CYS A 40 0.969 0.351 5.833 1.00 0.00 N ATOM 543 CA CYS A 40 0.829 1.754 5.462 1.00 0.00 C ATOM 544 C CYS A 40 1.438 2.656 6.529 1.00 0.00 C ATOM 545 O CYS A 40 1.198 2.475 7.722 1.00 0.00 O ATOM 546 CB CYS A 40 -0.644 2.112 5.258 1.00 0.00 C ATOM 547 SG CYS A 40 -1.237 1.885 3.550 1.00 0.00 S ATOM 0 H CYS A 40 0.569 0.111 6.740 1.00 0.00 H new ATOM 0 HA CYS A 40 1.363 1.910 4.524 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.251 1.501 5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.798 3.151 5.549 1.00 0.00 H new ATOM 552 N TYR A 41 2.225 3.631 6.089 1.00 0.00 N ATOM 553 CA TYR A 41 2.867 4.564 7.004 1.00 0.00 C ATOM 554 C TYR A 41 2.494 6.004 6.642 1.00 0.00 C ATOM 555 O TYR A 41 1.442 6.494 7.052 1.00 0.00 O ATOM 556 CB TYR A 41 4.388 4.361 6.991 1.00 0.00 C ATOM 557 CG TYR A 41 5.101 5.051 8.133 1.00 0.00 C ATOM 558 CD1 TYR A 41 5.184 4.453 9.384 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.691 6.296 7.960 1.00 0.00 C ATOM 560 CE1 TYR A 41 5.834 5.077 10.431 1.00 0.00 C ATOM 561 CE2 TYR A 41 6.344 6.927 9.002 1.00 0.00 C ATOM 562 CZ TYR A 41 6.411 6.314 10.236 1.00 0.00 C ATOM 563 OH TYR A 41 7.060 6.938 11.276 1.00 0.00 O ATOM 0 H TYR A 41 2.433 3.795 5.104 1.00 0.00 H new ATOM 0 HA TYR A 41 2.512 4.370 8.016 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.604 3.293 7.031 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.788 4.732 6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.733 3.484 9.541 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.639 6.779 6.996 1.00 0.00 H new ATOM 0 HE1 TYR A 41 5.890 4.598 11.398 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.799 7.895 8.851 1.00 0.00 H new ATOM 0 HH TYR A 41 7.411 7.801 10.972 1.00 0.00 H new ATOM 573 N ALA A 42 3.339 6.677 5.864 1.00 0.00 N ATOM 574 CA ALA A 42 3.057 8.045 5.455 1.00 0.00 C ATOM 575 C ALA A 42 2.425 8.069 4.057 1.00 0.00 C ATOM 576 O ALA A 42 1.330 7.544 3.862 1.00 0.00 O ATOM 577 CB ALA A 42 4.326 8.887 5.517 1.00 0.00 C ATOM 0 H ALA A 42 4.217 6.299 5.508 1.00 0.00 H new ATOM 0 HA ALA A 42 2.336 8.481 6.146 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.101 9.908 5.209 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.710 8.892 6.537 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.077 8.464 4.850 1.00 0.00 H new ATOM 583 N TRP A 43 3.110 8.680 3.090 1.00 0.00 N ATOM 584 CA TRP A 43 2.600 8.765 1.726 1.00 0.00 C ATOM 585 C TRP A 43 3.002 7.543 0.898 1.00 0.00 C ATOM 586 O TRP A 43 3.819 7.651 -0.016 1.00 0.00 O ATOM 587 CB TRP A 43 3.115 10.044 1.059 1.00 0.00 C ATOM 588 CG TRP A 43 3.052 11.248 1.951 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.303 11.392 3.085 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.764 12.479 1.785 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.508 12.635 3.633 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.401 13.321 2.853 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.676 12.951 0.835 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.917 14.607 2.997 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.188 14.227 0.980 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.808 15.041 2.054 1.00 0.00 C ATOM 0 H TRP A 43 4.019 9.122 3.228 1.00 0.00 H new ATOM 0 HA TRP A 43 1.511 8.790 1.774 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.146 9.890 0.742 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.530 10.237 0.159 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.645 10.638 3.491 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.067 12.989 4.482 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.975 12.330 0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.624 15.238 3.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.893 14.602 0.253 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.227 16.033 2.140 1.00 0.00 H new ATOM 607 N THR A 44 2.423 6.380 1.210 1.00 0.00 N ATOM 608 CA THR A 44 2.738 5.154 0.472 1.00 0.00 C ATOM 609 C THR A 44 1.939 3.953 0.981 1.00 0.00 C ATOM 610 O THR A 44 1.204 4.049 1.963 1.00 0.00 O ATOM 611 CB THR A 44 4.235 4.846 0.567 1.00 0.00 C ATOM 612 OG1 THR A 44 4.589 3.804 -0.324 1.00 0.00 O ATOM 613 CG2 THR A 44 4.674 4.428 1.955 1.00 0.00 C ATOM 0 H THR A 44 1.741 6.262 1.960 1.00 0.00 H new ATOM 0 HA THR A 44 2.460 5.327 -0.568 1.00 0.00 H new ATOM 0 HB THR A 44 4.738 5.778 0.308 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.507 3.514 -0.140 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.745 4.225 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.459 5.230 2.662 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.135 3.528 2.252 1.00 0.00 H new ATOM 621 N CYS A 45 2.108 2.820 0.299 1.00 0.00 N ATOM 622 CA CYS A 45 1.429 1.580 0.662 1.00 0.00 C ATOM 623 C CYS A 45 2.378 0.392 0.522 1.00 0.00 C ATOM 624 O CYS A 45 3.231 0.371 -0.363 1.00 0.00 O ATOM 625 CB CYS A 45 0.200 1.360 -0.222 1.00 0.00 C ATOM 626 SG CYS A 45 -1.123 0.388 0.567 1.00 0.00 S ATOM 0 H CYS A 45 2.716 2.738 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 45 1.109 1.662 1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.202 2.330 -0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.510 0.855 -1.137 1.00 0.00 H new ATOM 631 N TYR A 46 2.224 -0.592 1.399 1.00 0.00 N ATOM 632 CA TYR A 46 3.068 -1.783 1.372 1.00 0.00 C ATOM 633 C TYR A 46 2.241 -3.026 1.069 1.00 0.00 C ATOM 634 O TYR A 46 1.041 -3.062 1.344 1.00 0.00 O ATOM 635 CB TYR A 46 3.780 -1.946 2.712 1.00 0.00 C ATOM 636 CG TYR A 46 4.719 -3.127 2.773 1.00 0.00 C ATOM 637 CD1 TYR A 46 4.236 -4.423 2.895 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.093 -2.942 2.720 1.00 0.00 C ATOM 639 CE1 TYR A 46 5.097 -5.502 2.962 1.00 0.00 C ATOM 640 CE2 TYR A 46 6.958 -4.012 2.785 1.00 0.00 C ATOM 641 CZ TYR A 46 6.457 -5.291 2.906 1.00 0.00 C ATOM 642 OH TYR A 46 7.320 -6.361 2.973 1.00 0.00 O ATOM 0 H TYR A 46 1.522 -0.590 2.139 1.00 0.00 H new ATOM 0 HA TYR A 46 3.809 -1.662 0.582 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.343 -1.037 2.925 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.032 -2.049 3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.170 -4.591 2.938 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.491 -1.942 2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.706 -6.504 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.025 -3.850 2.741 1.00 0.00 H new ATOM 0 HH TYR A 46 6.889 -7.153 2.590 1.00 0.00 H new ATOM 652 N CYS A 47 2.881 -4.046 0.503 1.00 0.00 N ATOM 653 CA CYS A 47 2.183 -5.283 0.174 1.00 0.00 C ATOM 654 C CYS A 47 3.113 -6.490 0.255 1.00 0.00 C ATOM 655 O CYS A 47 4.331 -6.347 0.377 1.00 0.00 O ATOM 656 CB CYS A 47 1.575 -5.187 -1.225 1.00 0.00 C ATOM 657 SG CYS A 47 -0.051 -5.993 -1.388 1.00 0.00 S ATOM 0 H CYS A 47 3.873 -4.040 0.265 1.00 0.00 H new ATOM 0 HA CYS A 47 1.388 -5.421 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.476 -4.136 -1.495 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.264 -5.636 -1.940 1.00 0.00 H new ATOM 662 N GLU A 48 2.526 -7.680 0.182 1.00 0.00 N ATOM 663 CA GLU A 48 3.290 -8.921 0.240 1.00 0.00 C ATOM 664 C GLU A 48 2.860 -9.867 -0.877 1.00 0.00 C ATOM 665 O GLU A 48 1.675 -9.958 -1.201 1.00 0.00 O ATOM 666 CB GLU A 48 3.104 -9.597 1.600 1.00 0.00 C ATOM 667 CG GLU A 48 3.973 -9.004 2.698 1.00 0.00 C ATOM 668 CD GLU A 48 4.725 -10.060 3.483 1.00 0.00 C ATOM 669 OE1 GLU A 48 4.311 -11.238 3.443 1.00 0.00 O ATOM 670 OE2 GLU A 48 5.730 -9.710 4.138 1.00 0.00 O ATOM 0 H GLU A 48 1.519 -7.811 0.082 1.00 0.00 H new ATOM 0 HA GLU A 48 4.345 -8.681 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.057 -9.520 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.330 -10.659 1.503 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.687 -8.309 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.347 -8.427 3.379 1.00 0.00 H new ATOM 677 N HIS A 49 3.826 -10.564 -1.467 1.00 0.00 N ATOM 678 CA HIS A 49 3.543 -11.500 -2.552 1.00 0.00 C ATOM 679 C HIS A 49 3.081 -10.756 -3.802 1.00 0.00 C ATOM 680 O HIS A 49 2.280 -11.273 -4.583 1.00 0.00 O ATOM 681 CB HIS A 49 2.479 -12.513 -2.124 1.00 0.00 C ATOM 682 CG HIS A 49 2.327 -13.659 -3.075 1.00 0.00 C ATOM 683 ND1 HIS A 49 1.132 -14.316 -3.280 1.00 0.00 N ATOM 684 CD2 HIS A 49 3.231 -14.267 -3.881 1.00 0.00 C ATOM 685 CE1 HIS A 49 1.306 -15.278 -4.169 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.570 -15.267 -4.549 1.00 0.00 N ATOM 0 H HIS A 49 4.812 -10.499 -1.213 1.00 0.00 H new ATOM 0 HA HIS A 49 4.464 -12.034 -2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.734 -12.901 -1.138 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.521 -12.002 -2.027 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.276 -14.012 -3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 49 0.545 -15.957 -4.524 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.989 -15.900 -5.230 1.00 0.00 H new ATOM 695 N VAL A 50 3.591 -9.542 -3.985 1.00 0.00 N ATOM 696 CA VAL A 50 3.232 -8.725 -5.140 1.00 0.00 C ATOM 697 C VAL A 50 4.377 -8.648 -6.138 1.00 0.00 C ATOM 698 O VAL A 50 4.162 -8.486 -7.337 1.00 0.00 O ATOM 699 CB VAL A 50 2.844 -7.292 -4.729 1.00 0.00 C ATOM 700 CG1 VAL A 50 1.380 -7.227 -4.325 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.740 -6.790 -3.609 1.00 0.00 C ATOM 0 H VAL A 50 4.255 -9.102 -3.348 1.00 0.00 H new ATOM 0 HA VAL A 50 2.372 -9.210 -5.603 1.00 0.00 H new ATOM 0 HB VAL A 50 2.986 -6.640 -5.591 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.127 -6.206 -4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.757 -7.533 -5.165 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.205 -7.895 -3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.447 -5.776 -3.336 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.639 -7.443 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.777 -6.790 -3.945 1.00 0.00 H new ATOM 711 N ALA A 51 5.594 -8.761 -5.629 1.00 0.00 N ATOM 712 CA ALA A 51 6.786 -8.700 -6.470 1.00 0.00 C ATOM 713 C ALA A 51 7.045 -10.025 -7.188 1.00 0.00 C ATOM 714 O ALA A 51 8.101 -10.210 -7.793 1.00 0.00 O ATOM 715 CB ALA A 51 7.996 -8.305 -5.637 1.00 0.00 C ATOM 0 H ALA A 51 5.786 -8.896 -4.636 1.00 0.00 H new ATOM 0 HA ALA A 51 6.613 -7.942 -7.234 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.879 -8.263 -6.275 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.825 -7.326 -5.189 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.152 -9.042 -4.850 1.00 0.00 H new ATOM 721 N GLU A 52 6.083 -10.944 -7.127 1.00 0.00 N ATOM 722 CA GLU A 52 6.222 -12.239 -7.780 1.00 0.00 C ATOM 723 C GLU A 52 5.990 -12.115 -9.284 1.00 0.00 C ATOM 724 O GLU A 52 5.091 -12.747 -9.840 1.00 0.00 O ATOM 725 CB GLU A 52 5.236 -13.245 -7.179 1.00 0.00 C ATOM 726 CG GLU A 52 3.798 -12.748 -7.157 1.00 0.00 C ATOM 727 CD GLU A 52 2.845 -13.682 -7.878 1.00 0.00 C ATOM 728 OE1 GLU A 52 3.121 -14.028 -9.046 1.00 0.00 O ATOM 729 OE2 GLU A 52 1.822 -14.068 -7.275 1.00 0.00 O ATOM 0 H GLU A 52 5.201 -10.814 -6.632 1.00 0.00 H new ATOM 0 HA GLU A 52 7.239 -12.596 -7.615 1.00 0.00 H new ATOM 0 HB2 GLU A 52 5.283 -14.172 -7.750 1.00 0.00 H new ATOM 0 HB3 GLU A 52 5.546 -13.481 -6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 52 3.474 -12.632 -6.123 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.752 -11.761 -7.618 1.00 0.00 H new ATOM 736 N GLY A 53 6.809 -11.295 -9.938 1.00 0.00 N ATOM 737 CA GLY A 53 6.676 -11.105 -11.370 1.00 0.00 C ATOM 738 C GLY A 53 5.987 -9.801 -11.733 1.00 0.00 C ATOM 739 O GLY A 53 6.125 -9.312 -12.854 1.00 0.00 O ATOM 0 H GLY A 53 7.560 -10.760 -9.502 1.00 0.00 H new ATOM 0 HA2 GLY A 53 7.665 -11.127 -11.827 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.112 -11.937 -11.791 1.00 0.00 H new ATOM 743 N THR A 54 5.240 -9.237 -10.787 1.00 0.00 N ATOM 744 CA THR A 54 4.527 -7.985 -11.021 1.00 0.00 C ATOM 745 C THR A 54 5.492 -6.803 -11.061 1.00 0.00 C ATOM 746 O THR A 54 6.687 -6.956 -10.815 1.00 0.00 O ATOM 747 CB THR A 54 3.473 -7.762 -9.935 1.00 0.00 C ATOM 748 OG1 THR A 54 2.988 -9.000 -9.447 1.00 0.00 O ATOM 749 CG2 THR A 54 2.283 -6.959 -10.410 1.00 0.00 C ATOM 0 H THR A 54 5.113 -9.627 -9.853 1.00 0.00 H new ATOM 0 HA THR A 54 4.032 -8.057 -11.989 1.00 0.00 H new ATOM 0 HB THR A 54 3.981 -7.199 -9.152 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.120 -9.044 -8.477 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.575 -6.838 -9.590 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.617 -5.978 -10.748 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.798 -7.481 -11.235 1.00 0.00 H new ATOM 757 N VAL A 55 4.962 -5.624 -11.375 1.00 0.00 N ATOM 758 CA VAL A 55 5.774 -4.415 -11.448 1.00 0.00 C ATOM 759 C VAL A 55 5.091 -3.245 -10.745 1.00 0.00 C ATOM 760 O VAL A 55 3.864 -3.192 -10.653 1.00 0.00 O ATOM 761 CB VAL A 55 6.061 -4.018 -12.909 1.00 0.00 C ATOM 762 CG1 VAL A 55 7.084 -2.895 -12.968 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.535 -5.224 -13.708 1.00 0.00 C ATOM 0 H VAL A 55 3.974 -5.481 -11.583 1.00 0.00 H new ATOM 0 HA VAL A 55 6.715 -4.639 -10.945 1.00 0.00 H new ATOM 0 HB VAL A 55 5.135 -3.657 -13.355 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.273 -2.629 -14.008 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.700 -2.025 -12.435 1.00 0.00 H new ATOM 0 HG13 VAL A 55 8.013 -3.225 -12.503 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.733 -4.924 -14.737 1.00 0.00 H new ATOM 0 HG22 VAL A 55 7.449 -5.619 -13.263 1.00 0.00 H new ATOM 0 HG23 VAL A 55 5.764 -5.994 -13.696 1.00 0.00 H new ATOM 773 N LEU A 56 5.897 -2.308 -10.253 1.00 0.00 N ATOM 774 CA LEU A 56 5.376 -1.132 -9.562 1.00 0.00 C ATOM 775 C LEU A 56 6.171 0.112 -9.949 1.00 0.00 C ATOM 776 O LEU A 56 7.397 0.067 -10.050 1.00 0.00 O ATOM 777 CB LEU A 56 5.407 -1.323 -8.035 1.00 0.00 C ATOM 778 CG LEU A 56 6.273 -2.478 -7.515 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.661 -3.820 -7.888 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.696 -2.369 -8.046 1.00 0.00 C ATOM 0 H LEU A 56 6.914 -2.340 -10.320 1.00 0.00 H new ATOM 0 HA LEU A 56 4.338 -1.000 -9.869 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.761 -0.398 -7.581 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.385 -1.477 -7.688 1.00 0.00 H new ATOM 0 HG LEU A 56 6.310 -2.411 -6.428 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.291 -4.625 -7.510 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.666 -3.901 -7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.586 -3.897 -8.973 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.291 -3.198 -7.664 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.682 -2.404 -9.135 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.135 -1.426 -7.719 1.00 0.00 H new ATOM 792 N TRP A 57 5.469 1.221 -10.169 1.00 0.00 N ATOM 793 CA TRP A 57 6.120 2.469 -10.549 1.00 0.00 C ATOM 794 C TRP A 57 5.215 3.670 -10.290 1.00 0.00 C ATOM 795 O TRP A 57 4.575 4.189 -11.205 1.00 0.00 O ATOM 796 CB TRP A 57 6.527 2.428 -12.024 1.00 0.00 C ATOM 797 CG TRP A 57 7.742 1.591 -12.275 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.872 0.581 -13.183 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.001 1.689 -11.601 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.136 0.043 -13.114 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.847 0.707 -12.150 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.495 2.513 -10.585 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.159 0.528 -11.717 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.797 2.334 -10.156 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.616 1.349 -10.721 1.00 0.00 C ATOM 0 H TRP A 57 4.454 1.280 -10.091 1.00 0.00 H new ATOM 0 HA TRP A 57 7.013 2.579 -9.934 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.697 2.038 -12.613 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.715 3.444 -12.371 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.096 0.252 -13.858 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.486 -0.725 -13.687 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.871 3.276 -10.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.793 -0.231 -12.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.189 2.965 -9.372 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.629 1.234 -10.364 1.00 0.00 H new ATOM 816 N GLY A 58 5.175 4.113 -9.037 1.00 0.00 N ATOM 817 CA GLY A 58 4.358 5.257 -8.674 1.00 0.00 C ATOM 818 C GLY A 58 2.881 5.044 -8.955 1.00 0.00 C ATOM 819 O GLY A 58 2.454 5.041 -10.110 1.00 0.00 O ATOM 0 H GLY A 58 5.696 3.698 -8.264 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.493 5.471 -7.614 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.704 6.133 -9.223 1.00 0.00 H new ATOM 823 N ASP A 59 2.101 4.875 -7.892 1.00 0.00 N ATOM 824 CA ASP A 59 0.661 4.670 -8.017 1.00 0.00 C ATOM 825 C ASP A 59 -0.088 6.001 -7.880 1.00 0.00 C ATOM 826 O ASP A 59 0.455 7.057 -8.207 1.00 0.00 O ATOM 827 CB ASP A 59 0.180 3.670 -6.961 1.00 0.00 C ATOM 828 CG ASP A 59 -0.881 2.730 -7.496 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.819 3.212 -8.166 1.00 0.00 O ATOM 830 OD2 ASP A 59 -0.776 1.511 -7.248 1.00 0.00 O ATOM 0 H ASP A 59 2.443 4.876 -6.931 1.00 0.00 H new ATOM 0 HA ASP A 59 0.451 4.263 -9.006 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.029 3.088 -6.602 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.219 4.214 -6.105 1.00 0.00 H new ATOM 835 N SER A 60 -1.330 5.950 -7.397 1.00 0.00 N ATOM 836 CA SER A 60 -2.133 7.157 -7.228 1.00 0.00 C ATOM 837 C SER A 60 -1.652 7.973 -6.029 1.00 0.00 C ATOM 838 O SER A 60 -0.988 8.996 -6.190 1.00 0.00 O ATOM 839 CB SER A 60 -3.609 6.792 -7.056 1.00 0.00 C ATOM 840 OG SER A 60 -4.102 6.117 -8.201 1.00 0.00 O ATOM 0 H SER A 60 -1.799 5.088 -7.117 1.00 0.00 H new ATOM 0 HA SER A 60 -2.019 7.767 -8.124 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.731 6.160 -6.176 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.193 7.696 -6.883 1.00 0.00 H new ATOM 0 HG SER A 60 -5.046 5.892 -8.067 1.00 0.00 H new ATOM 846 N GLY A 61 -1.986 7.510 -4.827 1.00 0.00 N ATOM 847 CA GLY A 61 -1.572 8.209 -3.621 1.00 0.00 C ATOM 848 C GLY A 61 -0.064 8.250 -3.461 1.00 0.00 C ATOM 849 O GLY A 61 0.463 9.026 -2.664 1.00 0.00 O ATOM 0 H GLY A 61 -2.535 6.665 -4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.959 9.228 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -2.013 7.720 -2.752 1.00 0.00 H new ATOM 853 N THR A 62 0.628 7.403 -4.214 1.00 0.00 N ATOM 854 CA THR A 62 2.083 7.326 -4.154 1.00 0.00 C ATOM 855 C THR A 62 2.750 8.260 -5.163 1.00 0.00 C ATOM 856 O THR A 62 3.977 8.344 -5.212 1.00 0.00 O ATOM 857 CB THR A 62 2.535 5.894 -4.417 1.00 0.00 C ATOM 858 OG1 THR A 62 1.500 5.147 -5.026 1.00 0.00 O ATOM 859 CG2 THR A 62 2.958 5.159 -3.164 1.00 0.00 C ATOM 0 H THR A 62 0.202 6.756 -4.877 1.00 0.00 H new ATOM 0 HA THR A 62 2.386 7.641 -3.155 1.00 0.00 H new ATOM 0 HB THR A 62 3.400 5.980 -5.075 1.00 0.00 H new ATOM 0 HG1 THR A 62 0.840 4.890 -4.349 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.268 4.146 -3.423 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.791 5.685 -2.697 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.121 5.115 -2.468 1.00 0.00 H new ATOM 867 N GLY A 63 1.942 8.943 -5.975 1.00 0.00 N ATOM 868 CA GLY A 63 2.465 9.856 -6.987 1.00 0.00 C ATOM 869 C GLY A 63 3.825 10.444 -6.634 1.00 0.00 C ATOM 870 O GLY A 63 4.838 10.052 -7.214 1.00 0.00 O ATOM 0 H GLY A 63 0.924 8.880 -5.950 1.00 0.00 H new ATOM 0 HA2 GLY A 63 2.543 9.326 -7.936 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.754 10.669 -7.133 1.00 0.00 H new ATOM 874 N PRO A 64 3.880 11.390 -5.683 1.00 0.00 N ATOM 875 CA PRO A 64 5.132 12.022 -5.265 1.00 0.00 C ATOM 876 C PRO A 64 5.898 11.194 -4.232 1.00 0.00 C ATOM 877 O PRO A 64 6.973 11.589 -3.781 1.00 0.00 O ATOM 878 CB PRO A 64 4.649 13.330 -4.645 1.00 0.00 C ATOM 879 CG PRO A 64 3.319 12.995 -4.059 1.00 0.00 C ATOM 880 CD PRO A 64 2.721 11.923 -4.937 1.00 0.00 C ATOM 0 HA PRO A 64 5.830 12.143 -6.093 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.341 13.687 -3.882 1.00 0.00 H new ATOM 0 HB3 PRO A 64 4.566 14.118 -5.394 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.425 12.642 -3.033 1.00 0.00 H new ATOM 0 HG3 PRO A 64 2.676 13.875 -4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.235 11.147 -4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.966 12.331 -5.609 1.00 0.00 H new ATOM 888 N CYS A 65 5.335 10.047 -3.854 1.00 0.00 N ATOM 889 CA CYS A 65 5.958 9.166 -2.868 1.00 0.00 C ATOM 890 C CYS A 65 6.252 9.917 -1.574 1.00 0.00 C ATOM 891 O CYS A 65 6.084 11.134 -1.498 1.00 0.00 O ATOM 892 CB CYS A 65 7.255 8.557 -3.409 1.00 0.00 C ATOM 893 SG CYS A 65 7.206 8.099 -5.171 1.00 0.00 S ATOM 0 H CYS A 65 4.445 9.706 -4.217 1.00 0.00 H new ATOM 0 HA CYS A 65 5.251 8.362 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 65 8.066 9.269 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.495 7.669 -2.824 1.00 0.00 H new ATOM 898 N ARG A 66 6.696 9.181 -0.561 1.00 0.00 N ATOM 899 CA ARG A 66 7.019 9.773 0.732 1.00 0.00 C ATOM 900 C ARG A 66 8.167 10.769 0.598 1.00 0.00 C ATOM 901 O ARG A 66 9.267 10.412 0.177 1.00 0.00 O ATOM 902 CB ARG A 66 7.395 8.679 1.733 1.00 0.00 C ATOM 903 CG ARG A 66 6.230 8.201 2.588 1.00 0.00 C ATOM 904 CD ARG A 66 6.573 6.914 3.329 1.00 0.00 C ATOM 905 NE ARG A 66 8.001 6.804 3.628 1.00 0.00 N ATOM 906 CZ ARG A 66 8.647 7.598 4.478 1.00 0.00 C ATOM 907 NH1 ARG A 66 8.002 8.565 5.118 1.00 0.00 N ATOM 908 NH2 ARG A 66 9.945 7.425 4.690 1.00 0.00 N ATOM 0 H ARG A 66 6.841 8.173 -0.610 1.00 0.00 H new ATOM 0 HA ARG A 66 6.139 10.304 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.807 7.829 1.190 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.183 9.053 2.386 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.963 8.976 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.357 8.037 1.956 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.006 6.872 4.259 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.264 6.059 2.728 1.00 0.00 H new ATOM 0 HE ARG A 66 8.534 6.074 3.156 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.004 8.704 4.960 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.504 9.170 5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.447 6.684 4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.441 8.033 5.341 1.00 0.00 H new ATOM 922 N SER A 67 7.905 12.020 0.963 1.00 0.00 N ATOM 923 CA SER A 67 8.917 13.070 0.886 1.00 0.00 C ATOM 924 C SER A 67 9.456 13.207 -0.534 1.00 0.00 C ATOM 925 O SER A 67 10.523 13.835 -0.703 1.00 0.00 O ATOM 926 CB SER A 67 10.064 12.772 1.855 1.00 0.00 C ATOM 927 OG SER A 67 10.991 11.863 1.288 1.00 0.00 O ATOM 928 OXT SER A 67 8.809 12.684 -1.466 1.00 0.00 O ATOM 0 H SER A 67 7.000 12.332 1.315 1.00 0.00 H new ATOM 0 HA SER A 67 8.448 14.013 1.167 1.00 0.00 H new ATOM 0 HB2 SER A 67 10.573 13.700 2.116 1.00 0.00 H new ATOM 0 HB3 SER A 67 9.664 12.357 2.780 1.00 0.00 H new ATOM 0 HG SER A 67 10.507 11.123 0.866 1.00 0.00 H new TER 934 SER A 67