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 4 TYR OH : rot -130:sc= -1.61 USER MOD Set 1.2: A 44 THR OG1 : rot 171:sc= 1.06 USER MOD Set 2.1: A 22 ASN : amide:sc= -1.92 X(o=-1.7,f=-1.4) USER MOD Set 2.2: A 60 SER OG : rot -73:sc= 0.178 USER MOD Single : A 1 ARG N :NH3+ 170:sc= -0.114 (180deg=-0.127) USER MOD Single : A 8 SER OG : rot 147:sc=0.000241 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 137:sc= -0.378 (180deg=-1.2!) USER MOD Single : A 16 SER OG : rot 180:sc= -1.16 USER MOD Single : A 21 ASN : amide:sc= -1.55 X(o=-1.6,f=-1.4!) USER MOD Single : A 24 THR OG1 : rot 150:sc= 0.0727 USER MOD Single : A 26 ASN : amide:sc= -1.45 K(o=-1.4,f=-3.1) USER MOD Single : A 27 HIS : no HD1:sc=-0.00894 X(o=-0.0089,f=-0.17) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -143:sc= -0.178 (180deg=-1.09) USER MOD Single : A 35 SER OG : rot -123:sc= 1.32 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HE2:sc= -2.02 K(o=-2,f=-5.4!) USER MOD Single : A 54 THR OG1 : rot -78:sc= -1.14 USER MOD Single : A 62 THR OG1 : rot 60:sc= 0.976 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.746 -11.202 -3.793 1.00 0.00 N ATOM 2 CA ARG A 1 7.749 -10.188 -4.230 1.00 0.00 C ATOM 3 C ARG A 1 6.823 -9.781 -3.085 1.00 0.00 C ATOM 4 O ARG A 1 5.864 -9.032 -3.284 1.00 0.00 O ATOM 5 CB ARG A 1 6.938 -10.775 -5.388 1.00 0.00 C ATOM 6 CG ARG A 1 6.019 -11.915 -4.974 1.00 0.00 C ATOM 7 CD ARG A 1 6.342 -13.195 -5.727 1.00 0.00 C ATOM 8 NE ARG A 1 5.707 -14.364 -5.123 1.00 0.00 N ATOM 9 CZ ARG A 1 5.891 -15.611 -5.550 1.00 0.00 C ATOM 10 NH1 ARG A 1 6.690 -15.855 -6.582 1.00 0.00 N ATOM 11 NH2 ARG A 1 5.275 -16.618 -4.945 1.00 0.00 N ATOM 0 H1 ARG A 1 9.244 -11.580 -4.624 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.432 -10.759 -3.149 1.00 0.00 H new ATOM 0 H3 ARG A 1 8.259 -11.977 -3.299 1.00 0.00 H new ATOM 0 HA ARG A 1 8.273 -9.289 -4.553 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.340 -9.983 -5.839 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.624 -11.133 -6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.114 -12.089 -3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.983 -11.634 -5.161 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.013 -13.099 -6.762 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.422 -13.340 -5.748 1.00 0.00 H new ATOM 0 HE ARG A 1 5.086 -14.216 -4.327 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.166 -15.085 -7.052 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.828 -16.813 -6.905 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.660 -16.437 -4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 1 5.417 -17.573 -5.273 1.00 0.00 H new ATOM 27 N ASP A 2 7.112 -10.274 -1.885 1.00 0.00 N ATOM 28 CA ASP A 2 6.299 -9.953 -0.721 1.00 0.00 C ATOM 29 C ASP A 2 7.045 -9.015 0.222 1.00 0.00 C ATOM 30 O ASP A 2 7.514 -9.427 1.283 1.00 0.00 O ATOM 31 CB ASP A 2 5.895 -11.230 0.020 1.00 0.00 C ATOM 32 CG ASP A 2 5.380 -12.303 -0.918 1.00 0.00 C ATOM 33 OD1 ASP A 2 4.917 -11.953 -2.025 1.00 0.00 O ATOM 34 OD2 ASP A 2 5.438 -13.494 -0.547 1.00 0.00 O ATOM 0 H ASP A 2 7.899 -10.894 -1.695 1.00 0.00 H new ATOM 0 HA ASP A 2 5.398 -9.448 -1.069 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.753 -11.614 0.571 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.125 -10.993 0.754 1.00 0.00 H new ATOM 39 N GLY A 3 7.153 -7.751 -0.175 1.00 0.00 N ATOM 40 CA GLY A 3 7.844 -6.774 0.646 1.00 0.00 C ATOM 41 C GLY A 3 7.379 -5.358 0.379 1.00 0.00 C ATOM 42 O GLY A 3 6.183 -5.074 0.386 1.00 0.00 O ATOM 0 H GLY A 3 6.775 -7.386 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.687 -7.012 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.916 -6.842 0.461 1.00 0.00 H new ATOM 46 N TYR A 4 8.334 -4.469 0.136 1.00 0.00 N ATOM 47 CA TYR A 4 8.027 -3.075 -0.147 1.00 0.00 C ATOM 48 C TYR A 4 9.141 -2.431 -0.976 1.00 0.00 C ATOM 49 O TYR A 4 9.693 -1.401 -0.593 1.00 0.00 O ATOM 50 CB TYR A 4 7.819 -2.305 1.158 1.00 0.00 C ATOM 51 CG TYR A 4 7.539 -0.831 0.965 1.00 0.00 C ATOM 52 CD1 TYR A 4 6.771 -0.381 -0.102 1.00 0.00 C ATOM 53 CD2 TYR A 4 8.043 0.111 1.853 1.00 0.00 C ATOM 54 CE1 TYR A 4 6.516 0.965 -0.280 1.00 0.00 C ATOM 55 CE2 TYR A 4 7.792 1.459 1.683 1.00 0.00 C ATOM 56 CZ TYR A 4 7.029 1.879 0.615 1.00 0.00 C ATOM 57 OH TYR A 4 6.782 3.221 0.439 1.00 0.00 O ATOM 0 H TYR A 4 9.330 -4.691 0.130 1.00 0.00 H new ATOM 0 HA TYR A 4 7.106 -3.036 -0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 4 6.989 -2.753 1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 4 8.707 -2.417 1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.367 -1.095 -0.804 1.00 0.00 H new ATOM 0 HD2 TYR A 4 8.641 -0.216 2.691 1.00 0.00 H new ATOM 0 HE1 TYR A 4 5.918 1.299 -1.115 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.191 2.179 2.382 1.00 0.00 H new ATOM 0 HH TYR A 4 7.625 3.719 0.493 1.00 0.00 H new ATOM 67 N PRO A 5 9.485 -3.034 -2.130 1.00 0.00 N ATOM 68 CA PRO A 5 10.535 -2.508 -3.007 1.00 0.00 C ATOM 69 C PRO A 5 10.370 -1.016 -3.274 1.00 0.00 C ATOM 70 O PRO A 5 11.345 -0.313 -3.542 1.00 0.00 O ATOM 71 CB PRO A 5 10.346 -3.305 -4.298 1.00 0.00 C ATOM 72 CG PRO A 5 9.739 -4.593 -3.862 1.00 0.00 C ATOM 73 CD PRO A 5 8.879 -4.267 -2.670 1.00 0.00 C ATOM 0 HA PRO A 5 11.527 -2.611 -2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.697 -2.778 -4.997 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.297 -3.467 -4.806 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.145 -5.034 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.510 -5.318 -3.600 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.839 -4.110 -2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.889 -5.073 -1.936 1.00 0.00 H new ATOM 81 N LEU A 6 9.128 -0.541 -3.197 1.00 0.00 N ATOM 82 CA LEU A 6 8.815 0.868 -3.429 1.00 0.00 C ATOM 83 C LEU A 6 9.569 1.410 -4.644 1.00 0.00 C ATOM 84 O LEU A 6 10.212 2.458 -4.575 1.00 0.00 O ATOM 85 CB LEU A 6 9.136 1.699 -2.177 1.00 0.00 C ATOM 86 CG LEU A 6 10.626 1.915 -1.892 1.00 0.00 C ATOM 87 CD1 LEU A 6 10.887 3.350 -1.462 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.110 0.943 -0.825 1.00 0.00 C ATOM 0 H LEU A 6 8.316 -1.117 -2.974 1.00 0.00 H new ATOM 0 HA LEU A 6 7.748 0.948 -3.637 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.658 2.674 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.686 1.210 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 6 11.182 1.726 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.951 3.483 -1.264 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.578 4.030 -2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.320 3.567 -0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.170 1.110 -0.635 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.547 1.102 0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.960 -0.080 -1.170 1.00 0.00 H new ATOM 100 N ALA A 7 9.480 0.679 -5.757 1.00 0.00 N ATOM 101 CA ALA A 7 10.145 1.063 -7.004 1.00 0.00 C ATOM 102 C ALA A 7 10.075 2.565 -7.243 1.00 0.00 C ATOM 103 O ALA A 7 11.072 3.276 -7.114 1.00 0.00 O ATOM 104 CB ALA A 7 9.528 0.310 -8.172 1.00 0.00 C ATOM 0 H ALA A 7 8.949 -0.190 -5.820 1.00 0.00 H new ATOM 0 HA ALA A 7 11.198 0.797 -6.918 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.027 0.600 -9.096 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.646 -0.762 -8.017 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.467 0.552 -8.241 1.00 0.00 H new ATOM 110 N SER A 8 8.891 3.034 -7.586 1.00 0.00 N ATOM 111 CA SER A 8 8.673 4.449 -7.841 1.00 0.00 C ATOM 112 C SER A 8 8.831 5.250 -6.557 1.00 0.00 C ATOM 113 O SER A 8 8.093 5.051 -5.592 1.00 0.00 O ATOM 114 CB SER A 8 7.279 4.676 -8.430 1.00 0.00 C ATOM 115 OG SER A 8 7.282 5.760 -9.343 1.00 0.00 O ATOM 0 H SER A 8 8.059 2.454 -7.696 1.00 0.00 H new ATOM 0 HA SER A 8 9.419 4.787 -8.561 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.943 3.771 -8.936 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.569 4.875 -7.627 1.00 0.00 H new ATOM 0 HG SER A 8 6.636 5.587 -10.059 1.00 0.00 H new ATOM 121 N ASN A 9 9.798 6.157 -6.553 1.00 0.00 N ATOM 122 CA ASN A 9 10.053 6.991 -5.384 1.00 0.00 C ATOM 123 C ASN A 9 8.809 7.793 -5.021 1.00 0.00 C ATOM 124 O ASN A 9 8.590 8.128 -3.856 1.00 0.00 O ATOM 125 CB ASN A 9 11.226 7.936 -5.649 1.00 0.00 C ATOM 126 CG ASN A 9 12.556 7.339 -5.231 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.207 6.637 -6.005 1.00 0.00 O ATOM 128 ND2 ASN A 9 12.967 7.615 -3.998 1.00 0.00 N ATOM 0 H ASN A 9 10.418 6.335 -7.343 1.00 0.00 H new ATOM 0 HA ASN A 9 10.308 6.341 -4.547 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.259 8.181 -6.711 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.065 8.870 -5.111 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.854 7.240 -3.660 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.396 8.201 -3.389 1.00 0.00 H new ATOM 135 N GLY A 10 7.988 8.082 -6.025 1.00 0.00 N ATOM 136 CA GLY A 10 6.767 8.827 -5.795 1.00 0.00 C ATOM 137 C GLY A 10 5.574 7.908 -5.621 1.00 0.00 C ATOM 138 O GLY A 10 4.647 7.920 -6.431 1.00 0.00 O ATOM 0 H GLY A 10 8.148 7.812 -6.996 1.00 0.00 H new ATOM 0 HA2 GLY A 10 6.881 9.447 -4.906 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.588 9.501 -6.633 1.00 0.00 H new ATOM 142 N CYS A 11 5.605 7.103 -4.560 1.00 0.00 N ATOM 143 CA CYS A 11 4.529 6.158 -4.267 1.00 0.00 C ATOM 144 C CYS A 11 4.617 4.928 -5.165 1.00 0.00 C ATOM 145 O CYS A 11 4.692 5.048 -6.388 1.00 0.00 O ATOM 146 CB CYS A 11 3.157 6.812 -4.454 1.00 0.00 C ATOM 147 SG CYS A 11 1.967 6.468 -3.113 1.00 0.00 S ATOM 0 H CYS A 11 6.369 7.087 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 11 4.646 5.853 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.291 7.891 -4.536 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.731 6.471 -5.397 1.00 0.00 H new ATOM 152 N LYS A 12 4.576 3.748 -4.559 1.00 0.00 N ATOM 153 CA LYS A 12 4.617 2.504 -5.317 1.00 0.00 C ATOM 154 C LYS A 12 3.199 2.092 -5.674 1.00 0.00 C ATOM 155 O LYS A 12 2.871 1.864 -6.838 1.00 0.00 O ATOM 156 CB LYS A 12 5.291 1.400 -4.505 1.00 0.00 C ATOM 157 CG LYS A 12 6.033 0.382 -5.355 1.00 0.00 C ATOM 158 CD LYS A 12 6.089 -0.976 -4.673 1.00 0.00 C ATOM 159 CE LYS A 12 4.697 -1.544 -4.441 1.00 0.00 C ATOM 160 NZ LYS A 12 4.271 -1.409 -3.021 1.00 0.00 N ATOM 0 H LYS A 12 4.515 3.626 -3.548 1.00 0.00 H new ATOM 0 HA LYS A 12 5.196 2.660 -6.227 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.991 1.853 -3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.535 0.884 -3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.540 0.285 -6.322 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.046 0.736 -5.548 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.667 -1.668 -5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.609 -0.884 -3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.983 -1.030 -5.084 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.682 -2.596 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.280 -1.095 -2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.361 -2.328 -2.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.874 -0.710 -2.543 1.00 0.00 H new ATOM 174 N PHE A 13 2.359 2.030 -4.650 1.00 0.00 N ATOM 175 CA PHE A 13 0.959 1.681 -4.815 1.00 0.00 C ATOM 176 C PHE A 13 0.092 2.871 -4.415 1.00 0.00 C ATOM 177 O PHE A 13 0.595 3.986 -4.279 1.00 0.00 O ATOM 178 CB PHE A 13 0.618 0.448 -3.975 1.00 0.00 C ATOM 179 CG PHE A 13 0.556 -0.829 -4.769 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.315 -0.989 -5.919 1.00 0.00 C ATOM 181 CD2 PHE A 13 -0.264 -1.871 -4.365 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.258 -2.161 -6.648 1.00 0.00 C ATOM 183 CE2 PHE A 13 -0.326 -3.045 -5.091 1.00 0.00 C ATOM 184 CZ PHE A 13 0.436 -3.191 -6.234 1.00 0.00 C ATOM 0 H PHE A 13 2.630 2.220 -3.685 1.00 0.00 H new ATOM 0 HA PHE A 13 0.764 1.439 -5.860 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.363 0.339 -3.187 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.343 0.608 -3.485 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.959 -0.187 -6.249 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.862 -1.764 -3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.856 -2.272 -7.541 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.970 -3.848 -4.765 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.389 -4.108 -6.802 1.00 0.00 H new ATOM 194 N GLY A 14 -1.203 2.646 -4.232 1.00 0.00 N ATOM 195 CA GLY A 14 -2.082 3.738 -3.856 1.00 0.00 C ATOM 196 C GLY A 14 -2.403 3.757 -2.374 1.00 0.00 C ATOM 197 O GLY A 14 -3.060 2.854 -1.859 1.00 0.00 O ATOM 0 H GLY A 14 -1.657 1.738 -4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.617 4.684 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.010 3.661 -4.422 1.00 0.00 H new ATOM 201 N CYS A 15 -1.941 4.800 -1.691 1.00 0.00 N ATOM 202 CA CYS A 15 -2.179 4.949 -0.260 1.00 0.00 C ATOM 203 C CYS A 15 -1.571 6.247 0.262 1.00 0.00 C ATOM 204 O CYS A 15 -1.131 6.323 1.409 1.00 0.00 O ATOM 205 CB CYS A 15 -1.586 3.764 0.492 1.00 0.00 C ATOM 206 SG CYS A 15 -2.534 3.250 1.961 1.00 0.00 S ATOM 0 H CYS A 15 -1.398 5.556 -2.107 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.256 4.982 -0.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.511 2.918 -0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.571 4.016 0.800 1.00 0.00 H new ATOM 211 N SER A 16 -1.550 7.263 -0.591 1.00 0.00 N ATOM 212 CA SER A 16 -0.996 8.568 -0.232 1.00 0.00 C ATOM 213 C SER A 16 -1.496 9.022 1.136 1.00 0.00 C ATOM 214 O SER A 16 -0.741 9.583 1.930 1.00 0.00 O ATOM 215 CB SER A 16 -1.377 9.608 -1.288 1.00 0.00 C ATOM 216 OG SER A 16 -0.567 10.765 -1.180 1.00 0.00 O ATOM 0 H SER A 16 -1.912 7.210 -1.543 1.00 0.00 H new ATOM 0 HA SER A 16 0.089 8.472 -0.188 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.269 9.177 -2.283 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.425 9.882 -1.171 1.00 0.00 H new ATOM 0 HG SER A 16 -0.829 11.413 -1.866 1.00 0.00 H new ATOM 222 N GLY A 17 -2.775 8.779 1.402 1.00 0.00 N ATOM 223 CA GLY A 17 -3.354 9.173 2.672 1.00 0.00 C ATOM 224 C GLY A 17 -3.495 10.676 2.798 1.00 0.00 C ATOM 225 O GLY A 17 -4.593 11.217 2.659 1.00 0.00 O ATOM 0 H GLY A 17 -3.420 8.317 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.334 8.708 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.731 8.799 3.484 1.00 0.00 H new ATOM 229 N LEU A 18 -2.382 11.352 3.059 1.00 0.00 N ATOM 230 CA LEU A 18 -2.383 12.804 3.200 1.00 0.00 C ATOM 231 C LEU A 18 -2.424 13.482 1.833 1.00 0.00 C ATOM 232 O LEU A 18 -1.516 14.234 1.476 1.00 0.00 O ATOM 233 CB LEU A 18 -1.146 13.263 3.978 1.00 0.00 C ATOM 234 CG LEU A 18 -1.006 12.690 5.392 1.00 0.00 C ATOM 235 CD1 LEU A 18 -2.333 12.754 6.134 1.00 0.00 C ATOM 236 CD2 LEU A 18 -0.492 11.258 5.338 1.00 0.00 C ATOM 0 H LEU A 18 -1.467 10.918 3.177 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.277 13.092 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.258 12.994 3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.164 14.351 4.046 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.282 13.297 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.210 12.342 7.136 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.660 13.791 6.206 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.081 12.175 5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.398 10.867 6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.192 10.641 4.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.483 11.239 4.850 1.00 0.00 H new ATOM 248 N GLY A 19 -3.480 13.214 1.071 1.00 0.00 N ATOM 249 CA GLY A 19 -3.610 13.810 -0.246 1.00 0.00 C ATOM 250 C GLY A 19 -4.905 13.425 -0.937 1.00 0.00 C ATOM 251 O GLY A 19 -5.981 13.509 -0.346 1.00 0.00 O ATOM 0 H GLY A 19 -4.246 12.597 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.560 14.895 -0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.767 13.502 -0.865 1.00 0.00 H new ATOM 255 N GLU A 20 -4.799 13.008 -2.195 1.00 0.00 N ATOM 256 CA GLU A 20 -5.968 12.613 -2.973 1.00 0.00 C ATOM 257 C GLU A 20 -6.441 11.217 -2.580 1.00 0.00 C ATOM 258 O GLU A 20 -5.742 10.487 -1.879 1.00 0.00 O ATOM 259 CB GLU A 20 -5.647 12.657 -4.470 1.00 0.00 C ATOM 260 CG GLU A 20 -6.521 13.624 -5.251 1.00 0.00 C ATOM 261 CD GLU A 20 -5.846 14.130 -6.510 1.00 0.00 C ATOM 262 OE1 GLU A 20 -5.846 13.396 -7.520 1.00 0.00 O ATOM 263 OE2 GLU A 20 -5.317 15.261 -6.486 1.00 0.00 O ATOM 0 H GLU A 20 -3.914 12.935 -2.698 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.771 13.318 -2.759 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.602 12.938 -4.601 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.763 11.657 -4.888 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.456 13.130 -5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.778 14.471 -4.615 1.00 0.00 H new ATOM 270 N ASN A 21 -7.635 10.853 -3.041 1.00 0.00 N ATOM 271 CA ASN A 21 -8.205 9.546 -2.742 1.00 0.00 C ATOM 272 C ASN A 21 -7.641 8.480 -3.675 1.00 0.00 C ATOM 273 O ASN A 21 -8.237 8.160 -4.704 1.00 0.00 O ATOM 274 CB ASN A 21 -9.730 9.590 -2.863 1.00 0.00 C ATOM 275 CG ASN A 21 -10.189 10.151 -4.195 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.350 9.415 -5.168 1.00 0.00 O ATOM 277 ND2 ASN A 21 -10.405 11.460 -4.244 1.00 0.00 N ATOM 0 H ASN A 21 -8.226 11.447 -3.623 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.936 9.287 -1.718 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -10.131 8.584 -2.738 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.138 10.198 -2.056 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -10.717 11.893 -5.113 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.259 12.032 -3.413 1.00 0.00 H new ATOM 284 N ASN A 22 -6.487 7.933 -3.307 1.00 0.00 N ATOM 285 CA ASN A 22 -5.838 6.900 -4.108 1.00 0.00 C ATOM 286 C ASN A 22 -5.578 5.638 -3.283 1.00 0.00 C ATOM 287 O ASN A 22 -4.481 5.084 -3.325 1.00 0.00 O ATOM 288 CB ASN A 22 -4.520 7.429 -4.676 1.00 0.00 C ATOM 289 CG ASN A 22 -4.667 8.805 -5.293 1.00 0.00 C ATOM 290 OD1 ASN A 22 -5.464 9.006 -6.210 1.00 0.00 O ATOM 291 ND2 ASN A 22 -3.896 9.762 -4.793 1.00 0.00 N ATOM 0 H ASN A 22 -5.981 8.188 -2.459 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.508 6.639 -4.927 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.775 7.468 -3.881 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.147 6.734 -5.429 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.950 10.709 -5.169 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.249 9.551 -4.033 1.00 0.00 H new ATOM 298 N PRO A 23 -6.582 5.157 -2.523 1.00 0.00 N ATOM 299 CA PRO A 23 -6.441 3.952 -1.698 1.00 0.00 C ATOM 300 C PRO A 23 -6.604 2.669 -2.510 1.00 0.00 C ATOM 301 O PRO A 23 -7.358 1.773 -2.129 1.00 0.00 O ATOM 302 CB PRO A 23 -7.587 4.100 -0.701 1.00 0.00 C ATOM 303 CG PRO A 23 -8.650 4.799 -1.473 1.00 0.00 C ATOM 304 CD PRO A 23 -7.934 5.743 -2.405 1.00 0.00 C ATOM 0 HA PRO A 23 -5.454 3.871 -1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -7.929 3.130 -0.339 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.284 4.677 0.173 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.259 4.088 -2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.322 5.342 -0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.431 5.804 -3.373 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.898 6.755 -2.001 1.00 0.00 H new ATOM 312 N THR A 24 -5.906 2.593 -3.636 1.00 0.00 N ATOM 313 CA THR A 24 -5.982 1.429 -4.512 1.00 0.00 C ATOM 314 C THR A 24 -5.082 0.288 -4.036 1.00 0.00 C ATOM 315 O THR A 24 -5.350 -0.876 -4.322 1.00 0.00 O ATOM 316 CB THR A 24 -5.604 1.824 -5.943 1.00 0.00 C ATOM 317 OG1 THR A 24 -4.963 3.088 -5.965 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.794 1.896 -6.877 1.00 0.00 C ATOM 0 H THR A 24 -5.278 3.326 -3.966 1.00 0.00 H new ATOM 0 HA THR A 24 -7.011 1.070 -4.486 1.00 0.00 H new ATOM 0 HB THR A 24 -4.934 1.038 -6.291 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.331 3.121 -6.713 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.457 2.181 -7.874 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.280 0.922 -6.923 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.502 2.638 -6.508 1.00 0.00 H new ATOM 326 N CYS A 25 -4.002 0.625 -3.332 1.00 0.00 N ATOM 327 CA CYS A 25 -3.056 -0.385 -2.853 1.00 0.00 C ATOM 328 C CYS A 25 -3.762 -1.590 -2.226 1.00 0.00 C ATOM 329 O CYS A 25 -3.409 -2.733 -2.507 1.00 0.00 O ATOM 330 CB CYS A 25 -2.053 0.227 -1.863 1.00 0.00 C ATOM 331 SG CYS A 25 -2.695 0.508 -0.180 1.00 0.00 S ATOM 0 H CYS A 25 -3.760 1.584 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.511 -0.746 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.185 -0.429 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.705 1.178 -2.265 1.00 0.00 H new ATOM 336 N ASN A 26 -4.752 -1.336 -1.380 1.00 0.00 N ATOM 337 CA ASN A 26 -5.482 -2.421 -0.728 1.00 0.00 C ATOM 338 C ASN A 26 -6.153 -3.328 -1.757 1.00 0.00 C ATOM 339 O ASN A 26 -5.992 -4.549 -1.723 1.00 0.00 O ATOM 340 CB ASN A 26 -6.530 -1.864 0.239 1.00 0.00 C ATOM 341 CG ASN A 26 -7.288 -0.685 -0.336 1.00 0.00 C ATOM 342 OD1 ASN A 26 -8.225 -0.853 -1.116 1.00 0.00 O ATOM 343 ND2 ASN A 26 -6.884 0.519 0.049 1.00 0.00 N ATOM 0 H ASN A 26 -5.067 -0.399 -1.129 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.761 -3.013 -0.164 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.236 -2.653 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.040 -1.559 1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.355 1.352 -0.304 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.102 0.611 0.698 1.00 0.00 H new ATOM 350 N HIS A 27 -6.908 -2.725 -2.670 1.00 0.00 N ATOM 351 CA HIS A 27 -7.609 -3.478 -3.704 1.00 0.00 C ATOM 352 C HIS A 27 -6.638 -4.045 -4.737 1.00 0.00 C ATOM 353 O HIS A 27 -6.626 -5.249 -4.995 1.00 0.00 O ATOM 354 CB HIS A 27 -8.641 -2.589 -4.398 1.00 0.00 C ATOM 355 CG HIS A 27 -9.997 -2.634 -3.765 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.713 -3.803 -3.601 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.771 -1.647 -3.256 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.868 -3.531 -3.018 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.927 -2.230 -2.799 1.00 0.00 N ATOM 0 H HIS A 27 -7.050 -1.716 -2.715 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.116 -4.312 -3.220 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.282 -1.560 -4.394 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.726 -2.893 -5.441 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.525 -0.596 -3.217 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.633 -4.250 -2.764 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.706 -1.738 -2.361 1.00 0.00 H new ATOM 368 N VAL A 28 -5.827 -3.171 -5.327 1.00 0.00 N ATOM 369 CA VAL A 28 -4.856 -3.582 -6.337 1.00 0.00 C ATOM 370 C VAL A 28 -4.077 -4.816 -5.890 1.00 0.00 C ATOM 371 O VAL A 28 -4.078 -5.843 -6.567 1.00 0.00 O ATOM 372 CB VAL A 28 -3.866 -2.440 -6.658 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.800 -2.901 -7.644 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.610 -1.228 -7.198 1.00 0.00 C ATOM 0 H VAL A 28 -5.823 -2.172 -5.123 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.419 -3.828 -7.237 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.365 -2.155 -5.733 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.117 -2.078 -7.852 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.244 -3.735 -7.215 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.276 -3.221 -8.571 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.898 -0.433 -7.419 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.141 -1.503 -8.109 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.325 -0.878 -6.453 1.00 0.00 H new ATOM 384 N CYS A 29 -3.409 -4.706 -4.749 1.00 0.00 N ATOM 385 CA CYS A 29 -2.621 -5.809 -4.213 1.00 0.00 C ATOM 386 C CYS A 29 -3.465 -7.068 -4.050 1.00 0.00 C ATOM 387 O CYS A 29 -3.055 -8.155 -4.451 1.00 0.00 O ATOM 388 CB CYS A 29 -2.010 -5.418 -2.869 1.00 0.00 C ATOM 389 SG CYS A 29 -0.297 -5.988 -2.638 1.00 0.00 S ATOM 0 H CYS A 29 -3.397 -3.862 -4.176 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.824 -6.024 -4.924 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.037 -4.333 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.628 -5.825 -2.069 1.00 0.00 H new ATOM 394 N GLU A 30 -4.640 -6.917 -3.449 1.00 0.00 N ATOM 395 CA GLU A 30 -5.534 -8.048 -3.221 1.00 0.00 C ATOM 396 C GLU A 30 -6.297 -8.446 -4.485 1.00 0.00 C ATOM 397 O GLU A 30 -7.145 -9.338 -4.442 1.00 0.00 O ATOM 398 CB GLU A 30 -6.523 -7.719 -2.104 1.00 0.00 C ATOM 399 CG GLU A 30 -7.141 -8.947 -1.456 1.00 0.00 C ATOM 400 CD GLU A 30 -7.530 -8.710 -0.011 1.00 0.00 C ATOM 401 OE1 GLU A 30 -6.837 -7.925 0.671 1.00 0.00 O ATOM 402 OE2 GLU A 30 -8.529 -9.309 0.440 1.00 0.00 O ATOM 0 H GLU A 30 -4.996 -6.023 -3.111 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.914 -8.896 -2.929 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.013 -7.133 -1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.318 -7.092 -2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.023 -9.246 -2.021 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.434 -9.775 -1.507 1.00 0.00 H new ATOM 409 N LYS A 31 -6.013 -7.787 -5.608 1.00 0.00 N ATOM 410 CA LYS A 31 -6.704 -8.097 -6.856 1.00 0.00 C ATOM 411 C LYS A 31 -5.751 -8.630 -7.926 1.00 0.00 C ATOM 412 O LYS A 31 -5.817 -9.802 -8.296 1.00 0.00 O ATOM 413 CB LYS A 31 -7.434 -6.859 -7.380 1.00 0.00 C ATOM 414 CG LYS A 31 -8.609 -7.188 -8.288 1.00 0.00 C ATOM 415 CD LYS A 31 -8.489 -6.493 -9.635 1.00 0.00 C ATOM 416 CE LYS A 31 -9.754 -6.659 -10.461 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.624 -5.451 -10.394 1.00 0.00 N ATOM 0 H LYS A 31 -5.318 -7.044 -5.678 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.427 -8.883 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -7.792 -6.272 -6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.727 -6.234 -7.925 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.662 -8.266 -8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.538 -6.887 -7.804 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.289 -5.432 -9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.639 -6.902 -10.182 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.486 -6.857 -11.499 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.309 -7.527 -10.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.476 -5.604 -10.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.901 -5.277 -9.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.103 -4.628 -10.758 1.00 0.00 H new ATOM 431 N LYS A 32 -4.883 -7.762 -8.438 1.00 0.00 N ATOM 432 CA LYS A 32 -3.942 -8.151 -9.487 1.00 0.00 C ATOM 433 C LYS A 32 -2.641 -8.702 -8.914 1.00 0.00 C ATOM 434 O LYS A 32 -1.978 -9.525 -9.546 1.00 0.00 O ATOM 435 CB LYS A 32 -3.640 -6.959 -10.389 1.00 0.00 C ATOM 436 CG LYS A 32 -2.961 -5.815 -9.659 1.00 0.00 C ATOM 437 CD LYS A 32 -3.268 -4.478 -10.312 1.00 0.00 C ATOM 438 CE LYS A 32 -4.662 -3.989 -9.954 1.00 0.00 C ATOM 439 NZ LYS A 32 -5.640 -4.248 -11.046 1.00 0.00 N ATOM 0 H LYS A 32 -4.811 -6.787 -8.146 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.413 -8.944 -10.067 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.003 -7.286 -11.211 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.570 -6.600 -10.829 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.291 -5.798 -8.620 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.883 -5.977 -9.649 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.530 -3.740 -9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.181 -4.572 -11.394 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.997 -4.484 -9.042 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.628 -2.920 -9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.311 -3.456 -11.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.134 -4.343 -11.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.159 -5.127 -10.846 1.00 0.00 H new ATOM 453 N ALA A 33 -2.281 -8.260 -7.717 1.00 0.00 N ATOM 454 CA ALA A 33 -1.060 -8.733 -7.078 1.00 0.00 C ATOM 455 C ALA A 33 -1.379 -9.850 -6.092 1.00 0.00 C ATOM 456 O ALA A 33 -0.484 -10.419 -5.467 1.00 0.00 O ATOM 457 CB ALA A 33 -0.342 -7.586 -6.378 1.00 0.00 C ATOM 0 H ALA A 33 -2.812 -7.580 -7.172 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.397 -9.129 -7.847 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.567 -7.959 -5.907 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.084 -6.819 -7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.995 -7.158 -5.618 1.00 0.00 H new ATOM 463 N GLY A 34 -2.670 -10.166 -5.976 1.00 0.00 N ATOM 464 CA GLY A 34 -3.122 -11.218 -5.089 1.00 0.00 C ATOM 465 C GLY A 34 -2.375 -11.259 -3.766 1.00 0.00 C ATOM 466 O GLY A 34 -1.730 -12.255 -3.442 1.00 0.00 O ATOM 0 H GLY A 34 -3.417 -9.701 -6.491 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.186 -11.084 -4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.009 -12.179 -5.591 1.00 0.00 H new ATOM 470 N SER A 35 -2.464 -10.174 -3.004 1.00 0.00 N ATOM 471 CA SER A 35 -1.793 -10.093 -1.713 1.00 0.00 C ATOM 472 C SER A 35 -2.725 -9.514 -0.654 1.00 0.00 C ATOM 473 O SER A 35 -3.414 -8.522 -0.893 1.00 0.00 O ATOM 474 CB SER A 35 -0.522 -9.244 -1.828 1.00 0.00 C ATOM 475 OG SER A 35 -0.357 -8.397 -0.702 1.00 0.00 O ATOM 0 H SER A 35 -2.994 -9.340 -3.258 1.00 0.00 H new ATOM 0 HA SER A 35 -1.515 -11.101 -1.407 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.345 -9.897 -1.923 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.567 -8.641 -2.735 1.00 0.00 H new ATOM 0 HG SER A 35 -0.297 -7.465 -1.000 1.00 0.00 H new ATOM 481 N ASP A 36 -2.740 -10.141 0.516 1.00 0.00 N ATOM 482 CA ASP A 36 -3.585 -9.689 1.616 1.00 0.00 C ATOM 483 C ASP A 36 -2.763 -8.993 2.700 1.00 0.00 C ATOM 484 O ASP A 36 -3.318 -8.421 3.636 1.00 0.00 O ATOM 485 CB ASP A 36 -4.344 -10.872 2.220 1.00 0.00 C ATOM 486 CG ASP A 36 -4.993 -11.744 1.163 1.00 0.00 C ATOM 487 OD1 ASP A 36 -4.270 -12.227 0.266 1.00 0.00 O ATOM 488 OD2 ASP A 36 -6.224 -11.946 1.234 1.00 0.00 O ATOM 0 H ASP A 36 -2.177 -10.964 0.728 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.298 -8.969 1.214 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.657 -11.476 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.110 -10.499 2.900 1.00 0.00 H new ATOM 493 N TYR A 37 -1.439 -9.048 2.572 1.00 0.00 N ATOM 494 CA TYR A 37 -0.554 -8.424 3.550 1.00 0.00 C ATOM 495 C TYR A 37 0.071 -7.146 2.996 1.00 0.00 C ATOM 496 O TYR A 37 0.822 -7.178 2.021 1.00 0.00 O ATOM 497 CB TYR A 37 0.541 -9.404 3.975 1.00 0.00 C ATOM 498 CG TYR A 37 0.538 -9.707 5.457 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.053 -8.798 6.372 1.00 0.00 C ATOM 500 CD2 TYR A 37 0.020 -10.902 5.940 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.052 -9.071 7.727 1.00 0.00 C ATOM 502 CE2 TYR A 37 0.014 -11.181 7.293 1.00 0.00 C ATOM 503 CZ TYR A 37 0.531 -10.263 8.182 1.00 0.00 C ATOM 504 OH TYR A 37 0.528 -10.538 9.530 1.00 0.00 O ATOM 0 H TYR A 37 -0.958 -9.516 1.804 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.152 -8.157 4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.419 -10.335 3.422 1.00 0.00 H new ATOM 0 HB3 TYR A 37 1.512 -8.994 3.698 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.461 -7.862 6.019 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -0.385 -11.625 5.247 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.457 -8.354 8.426 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.394 -12.114 7.653 1.00 0.00 H new ATOM 0 HH TYR A 37 0.125 -11.418 9.683 1.00 0.00 H new ATOM 514 N GLY A 38 -0.243 -6.025 3.635 1.00 0.00 N ATOM 515 CA GLY A 38 0.294 -4.743 3.215 1.00 0.00 C ATOM 516 C GLY A 38 0.349 -3.757 4.366 1.00 0.00 C ATOM 517 O GLY A 38 -0.037 -4.089 5.486 1.00 0.00 O ATOM 0 H GLY A 38 -0.865 -5.981 4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.295 -4.883 2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.322 -4.334 2.414 1.00 0.00 H new ATOM 521 N TYR A 39 0.823 -2.544 4.101 1.00 0.00 N ATOM 522 CA TYR A 39 0.909 -1.525 5.149 1.00 0.00 C ATOM 523 C TYR A 39 0.718 -0.125 4.580 1.00 0.00 C ATOM 524 O TYR A 39 0.832 0.087 3.375 1.00 0.00 O ATOM 525 CB TYR A 39 2.248 -1.649 5.910 1.00 0.00 C ATOM 526 CG TYR A 39 3.160 -0.425 5.883 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.489 0.221 4.690 1.00 0.00 C ATOM 528 CD2 TYR A 39 3.712 0.067 7.058 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.335 1.314 4.675 1.00 0.00 C ATOM 530 CE2 TYR A 39 4.556 1.163 7.051 1.00 0.00 C ATOM 531 CZ TYR A 39 4.864 1.782 5.858 1.00 0.00 C ATOM 532 OH TYR A 39 5.705 2.871 5.848 1.00 0.00 O ATOM 0 H TYR A 39 1.150 -2.242 3.183 1.00 0.00 H new ATOM 0 HA TYR A 39 0.098 -1.695 5.858 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.029 -1.889 6.950 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.799 -2.494 5.497 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.074 -0.140 3.761 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.478 -0.415 7.996 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.580 1.798 3.741 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.972 1.532 7.977 1.00 0.00 H new ATOM 0 HH TYR A 39 5.989 3.073 6.764 1.00 0.00 H new ATOM 542 N CYS A 40 0.430 0.827 5.460 1.00 0.00 N ATOM 543 CA CYS A 40 0.230 2.212 5.055 1.00 0.00 C ATOM 544 C CYS A 40 0.546 3.161 6.206 1.00 0.00 C ATOM 545 O CYS A 40 -0.194 3.233 7.188 1.00 0.00 O ATOM 546 CB CYS A 40 -1.206 2.431 4.571 1.00 0.00 C ATOM 547 SG CYS A 40 -1.416 3.908 3.523 1.00 0.00 S ATOM 0 H CYS A 40 0.330 0.663 6.462 1.00 0.00 H new ATOM 0 HA CYS A 40 0.912 2.425 4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.528 1.552 4.012 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.862 2.516 5.437 1.00 0.00 H new ATOM 552 N TYR A 41 1.649 3.887 6.076 1.00 0.00 N ATOM 553 CA TYR A 41 2.071 4.836 7.099 1.00 0.00 C ATOM 554 C TYR A 41 2.227 6.221 6.490 1.00 0.00 C ATOM 555 O TYR A 41 1.531 7.163 6.870 1.00 0.00 O ATOM 556 CB TYR A 41 3.393 4.387 7.727 1.00 0.00 C ATOM 557 CG TYR A 41 3.382 4.401 9.239 1.00 0.00 C ATOM 558 CD1 TYR A 41 3.104 5.566 9.941 1.00 0.00 C ATOM 559 CD2 TYR A 41 3.652 3.247 9.963 1.00 0.00 C ATOM 560 CE1 TYR A 41 3.094 5.581 11.324 1.00 0.00 C ATOM 561 CE2 TYR A 41 3.645 3.253 11.345 1.00 0.00 C ATOM 562 CZ TYR A 41 3.365 4.423 12.021 1.00 0.00 C ATOM 563 OH TYR A 41 3.358 4.433 13.396 1.00 0.00 O ATOM 0 H TYR A 41 2.270 3.836 5.269 1.00 0.00 H new ATOM 0 HA TYR A 41 1.309 4.874 7.878 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.625 3.379 7.383 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.193 5.037 7.372 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.892 6.475 9.398 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.871 2.329 9.437 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.875 6.495 11.855 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.858 2.347 11.893 1.00 0.00 H new ATOM 0 HH TYR A 41 3.567 3.536 13.731 1.00 0.00 H new ATOM 573 N ALA A 42 3.134 6.329 5.529 1.00 0.00 N ATOM 574 CA ALA A 42 3.375 7.587 4.844 1.00 0.00 C ATOM 575 C ALA A 42 2.583 7.624 3.538 1.00 0.00 C ATOM 576 O ALA A 42 1.488 7.066 3.457 1.00 0.00 O ATOM 577 CB ALA A 42 4.867 7.768 4.595 1.00 0.00 C ATOM 0 H ALA A 42 3.716 5.556 5.207 1.00 0.00 H new ATOM 0 HA ALA A 42 3.038 8.414 5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.038 8.714 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.397 7.772 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.235 6.948 3.978 1.00 0.00 H new ATOM 583 N TRP A 43 3.133 8.270 2.518 1.00 0.00 N ATOM 584 CA TRP A 43 2.462 8.357 1.228 1.00 0.00 C ATOM 585 C TRP A 43 2.802 7.150 0.356 1.00 0.00 C ATOM 586 O TRP A 43 3.272 7.305 -0.770 1.00 0.00 O ATOM 587 CB TRP A 43 2.856 9.650 0.512 1.00 0.00 C ATOM 588 CG TRP A 43 2.818 10.858 1.398 1.00 0.00 C ATOM 589 CD1 TRP A 43 1.778 11.728 1.553 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.869 11.332 2.250 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.116 12.713 2.449 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.394 12.492 2.891 1.00 0.00 C ATOM 593 CE3 TRP A 43 5.163 10.887 2.533 1.00 0.00 C ATOM 594 CZ2 TRP A 43 4.169 13.212 3.797 1.00 0.00 C ATOM 595 CZ3 TRP A 43 5.931 11.603 3.433 1.00 0.00 C ATOM 596 CH2 TRP A 43 5.432 12.753 4.056 1.00 0.00 C ATOM 0 H TRP A 43 4.038 8.739 2.558 1.00 0.00 H new ATOM 0 HA TRP A 43 1.386 8.362 1.403 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.861 9.539 0.105 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.185 9.807 -0.333 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.828 11.653 1.045 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.514 13.484 2.738 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.556 10.000 2.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.787 14.100 4.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.933 11.269 3.659 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.057 13.289 4.755 1.00 0.00 H new ATOM 607 N THR A 44 2.564 5.949 0.885 1.00 0.00 N ATOM 608 CA THR A 44 2.847 4.709 0.156 1.00 0.00 C ATOM 609 C THR A 44 2.089 3.534 0.769 1.00 0.00 C ATOM 610 O THR A 44 1.330 3.704 1.724 1.00 0.00 O ATOM 611 CB THR A 44 4.346 4.404 0.175 1.00 0.00 C ATOM 612 OG1 THR A 44 4.769 4.090 1.490 1.00 0.00 O ATOM 613 CG2 THR A 44 5.210 5.543 -0.321 1.00 0.00 C ATOM 0 H THR A 44 2.175 5.807 1.817 1.00 0.00 H new ATOM 0 HA THR A 44 2.519 4.848 -0.874 1.00 0.00 H new ATOM 0 HB THR A 44 4.473 3.561 -0.504 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.691 3.758 1.467 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.259 5.250 -0.277 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.943 5.781 -1.351 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.052 6.420 0.307 1.00 0.00 H new ATOM 621 N CYS A 45 2.304 2.339 0.220 1.00 0.00 N ATOM 622 CA CYS A 45 1.638 1.139 0.724 1.00 0.00 C ATOM 623 C CYS A 45 2.537 -0.096 0.611 1.00 0.00 C ATOM 624 O CYS A 45 3.228 -0.283 -0.391 1.00 0.00 O ATOM 625 CB CYS A 45 0.329 0.899 -0.039 1.00 0.00 C ATOM 626 SG CYS A 45 -1.054 0.333 1.009 1.00 0.00 S ATOM 0 H CYS A 45 2.930 2.176 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 45 1.420 1.303 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.038 1.823 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.506 0.158 -0.819 1.00 0.00 H new ATOM 631 N TYR A 46 2.503 -0.945 1.640 1.00 0.00 N ATOM 632 CA TYR A 46 3.294 -2.179 1.654 1.00 0.00 C ATOM 633 C TYR A 46 2.527 -3.283 0.947 1.00 0.00 C ATOM 634 O TYR A 46 1.299 -3.343 1.043 1.00 0.00 O ATOM 635 CB TYR A 46 3.593 -2.617 3.091 1.00 0.00 C ATOM 636 CG TYR A 46 5.062 -2.812 3.400 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.879 -1.733 3.717 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.629 -4.081 3.394 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.216 -1.912 4.018 1.00 0.00 C ATOM 640 CE2 TYR A 46 6.966 -4.268 3.691 1.00 0.00 C ATOM 641 CZ TYR A 46 7.754 -3.181 4.002 1.00 0.00 C ATOM 642 OH TYR A 46 9.085 -3.364 4.301 1.00 0.00 O ATOM 0 H TYR A 46 1.936 -0.801 2.476 1.00 0.00 H new ATOM 0 HA TYR A 46 4.236 -1.989 1.140 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.188 -1.872 3.775 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.067 -3.551 3.289 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.462 -0.737 3.728 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.014 -4.936 3.153 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.836 -1.062 4.264 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.391 -5.261 3.679 1.00 0.00 H new ATOM 0 HH TYR A 46 9.305 -4.317 4.246 1.00 0.00 H new ATOM 652 N CYS A 47 3.240 -4.150 0.238 1.00 0.00 N ATOM 653 CA CYS A 47 2.593 -5.235 -0.485 1.00 0.00 C ATOM 654 C CYS A 47 3.379 -6.544 -0.384 1.00 0.00 C ATOM 655 O CYS A 47 4.594 -6.581 -0.605 1.00 0.00 O ATOM 656 CB CYS A 47 2.416 -4.842 -1.950 1.00 0.00 C ATOM 657 SG CYS A 47 0.740 -4.268 -2.366 1.00 0.00 S ATOM 0 H CYS A 47 4.256 -4.123 0.149 1.00 0.00 H new ATOM 0 HA CYS A 47 1.619 -5.405 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.129 -4.054 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.662 -5.699 -2.577 1.00 0.00 H new ATOM 662 N GLU A 48 2.667 -7.620 -0.060 1.00 0.00 N ATOM 663 CA GLU A 48 3.279 -8.936 0.063 1.00 0.00 C ATOM 664 C GLU A 48 3.042 -9.765 -1.201 1.00 0.00 C ATOM 665 O GLU A 48 2.518 -10.875 -1.131 1.00 0.00 O ATOM 666 CB GLU A 48 2.723 -9.665 1.289 1.00 0.00 C ATOM 667 CG GLU A 48 3.594 -9.522 2.526 1.00 0.00 C ATOM 668 CD GLU A 48 3.779 -8.077 2.945 1.00 0.00 C ATOM 669 OE1 GLU A 48 4.376 -7.305 2.165 1.00 0.00 O ATOM 670 OE2 GLU A 48 3.326 -7.716 4.052 1.00 0.00 O ATOM 0 H GLU A 48 1.664 -7.604 0.122 1.00 0.00 H new ATOM 0 HA GLU A 48 4.354 -8.805 0.189 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.727 -9.281 1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.612 -10.723 1.053 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.146 -10.080 3.348 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.570 -9.968 2.332 1.00 0.00 H new ATOM 677 N HIS A 49 3.441 -9.203 -2.351 1.00 0.00 N ATOM 678 CA HIS A 49 3.298 -9.846 -3.669 1.00 0.00 C ATOM 679 C HIS A 49 3.068 -8.783 -4.739 1.00 0.00 C ATOM 680 O HIS A 49 1.928 -8.498 -5.106 1.00 0.00 O ATOM 681 CB HIS A 49 2.138 -10.853 -3.701 1.00 0.00 C ATOM 682 CG HIS A 49 2.080 -11.659 -4.963 1.00 0.00 C ATOM 683 ND1 HIS A 49 1.945 -11.097 -6.216 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.143 -12.998 -5.160 1.00 0.00 C ATOM 685 CE1 HIS A 49 1.927 -12.055 -7.126 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.045 -13.217 -6.512 1.00 0.00 N ATOM 0 H HIS A 49 3.876 -8.281 -2.395 1.00 0.00 H new ATOM 0 HA HIS A 49 4.221 -10.391 -3.866 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.231 -11.529 -2.851 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.198 -10.316 -3.579 1.00 0.00 H new ATOM 0 HD1 HIS A 49 1.871 -10.098 -6.410 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.250 -13.753 -4.395 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.832 -11.911 -8.192 1.00 0.00 H new ATOM 695 N VAL A 50 4.152 -8.183 -5.224 1.00 0.00 N ATOM 696 CA VAL A 50 4.047 -7.134 -6.238 1.00 0.00 C ATOM 697 C VAL A 50 5.229 -7.132 -7.204 1.00 0.00 C ATOM 698 O VAL A 50 5.119 -6.648 -8.330 1.00 0.00 O ATOM 699 CB VAL A 50 3.949 -5.740 -5.589 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.497 -5.366 -5.335 1.00 0.00 C ATOM 701 CG2 VAL A 50 4.763 -5.683 -4.304 1.00 0.00 C ATOM 0 H VAL A 50 5.106 -8.401 -4.935 1.00 0.00 H new ATOM 0 HA VAL A 50 3.138 -7.353 -6.798 1.00 0.00 H new ATOM 0 HB VAL A 50 4.368 -5.010 -6.282 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.451 -4.378 -4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.954 -5.353 -6.280 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.044 -6.098 -4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.679 -4.689 -3.864 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.385 -6.425 -3.601 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.809 -5.894 -4.526 1.00 0.00 H new ATOM 711 N ALA A 51 6.357 -7.657 -6.756 1.00 0.00 N ATOM 712 CA ALA A 51 7.561 -7.695 -7.579 1.00 0.00 C ATOM 713 C ALA A 51 7.355 -8.539 -8.830 1.00 0.00 C ATOM 714 O ALA A 51 7.245 -8.010 -9.937 1.00 0.00 O ATOM 715 CB ALA A 51 8.736 -8.226 -6.770 1.00 0.00 C ATOM 0 H ALA A 51 6.467 -8.064 -5.827 1.00 0.00 H new ATOM 0 HA ALA A 51 7.780 -6.676 -7.898 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.628 -8.249 -7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.911 -7.576 -5.913 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.512 -9.234 -6.421 1.00 0.00 H new ATOM 721 N GLU A 52 7.300 -9.851 -8.650 1.00 0.00 N ATOM 722 CA GLU A 52 7.105 -10.770 -9.765 1.00 0.00 C ATOM 723 C GLU A 52 5.623 -10.924 -10.102 1.00 0.00 C ATOM 724 O GLU A 52 5.134 -12.036 -10.303 1.00 0.00 O ATOM 725 CB GLU A 52 7.713 -12.136 -9.437 1.00 0.00 C ATOM 726 CG GLU A 52 9.208 -12.213 -9.697 1.00 0.00 C ATOM 727 CD GLU A 52 10.013 -11.387 -8.714 1.00 0.00 C ATOM 728 OE1 GLU A 52 10.295 -11.890 -7.605 1.00 0.00 O ATOM 729 OE2 GLU A 52 10.363 -10.236 -9.051 1.00 0.00 O ATOM 0 H GLU A 52 7.388 -10.305 -7.741 1.00 0.00 H new ATOM 0 HA GLU A 52 7.610 -10.353 -10.636 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.522 -12.367 -8.389 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.210 -12.900 -10.029 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.530 -13.253 -9.641 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.415 -11.869 -10.710 1.00 0.00 H new ATOM 736 N GLY A 53 4.911 -9.802 -10.161 1.00 0.00 N ATOM 737 CA GLY A 53 3.495 -9.839 -10.473 1.00 0.00 C ATOM 738 C GLY A 53 3.042 -8.627 -11.266 1.00 0.00 C ATOM 739 O GLY A 53 3.182 -8.587 -12.488 1.00 0.00 O ATOM 0 H GLY A 53 5.290 -8.869 -9.998 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.275 -10.743 -11.040 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.924 -9.897 -9.547 1.00 0.00 H new ATOM 743 N THR A 54 2.494 -7.638 -10.567 1.00 0.00 N ATOM 744 CA THR A 54 2.013 -6.419 -11.208 1.00 0.00 C ATOM 745 C THR A 54 3.133 -5.392 -11.347 1.00 0.00 C ATOM 746 O THR A 54 4.133 -5.449 -10.633 1.00 0.00 O ATOM 747 CB THR A 54 0.858 -5.823 -10.403 1.00 0.00 C ATOM 748 OG1 THR A 54 0.147 -6.840 -9.721 1.00 0.00 O ATOM 749 CG2 THR A 54 -0.134 -5.059 -11.252 1.00 0.00 C ATOM 0 H THR A 54 2.372 -7.657 -9.555 1.00 0.00 H new ATOM 0 HA THR A 54 1.661 -6.678 -12.207 1.00 0.00 H new ATOM 0 HB THR A 54 1.322 -5.127 -9.704 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.446 -7.302 -10.349 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.927 -4.663 -10.618 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.375 -4.236 -11.754 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.565 -5.727 -11.998 1.00 0.00 H new ATOM 757 N VAL A 55 2.953 -4.449 -12.269 1.00 0.00 N ATOM 758 CA VAL A 55 3.946 -3.406 -12.498 1.00 0.00 C ATOM 759 C VAL A 55 4.040 -2.470 -11.299 1.00 0.00 C ATOM 760 O VAL A 55 3.025 -2.017 -10.772 1.00 0.00 O ATOM 761 CB VAL A 55 3.614 -2.578 -13.754 1.00 0.00 C ATOM 762 CG1 VAL A 55 4.766 -1.647 -14.101 1.00 0.00 C ATOM 763 CG2 VAL A 55 3.287 -3.493 -14.926 1.00 0.00 C ATOM 0 H VAL A 55 2.130 -4.387 -12.868 1.00 0.00 H new ATOM 0 HA VAL A 55 4.903 -3.906 -12.645 1.00 0.00 H new ATOM 0 HB VAL A 55 2.736 -1.968 -13.542 1.00 0.00 H new ATOM 0 HG11 VAL A 55 4.513 -1.071 -14.991 1.00 0.00 H new ATOM 0 HG12 VAL A 55 4.948 -0.968 -13.268 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.664 -2.235 -14.293 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.055 -2.891 -15.804 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.145 -4.131 -15.140 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.427 -4.113 -14.674 1.00 0.00 H new ATOM 773 N LEU A 56 5.266 -2.188 -10.868 1.00 0.00 N ATOM 774 CA LEU A 56 5.492 -1.309 -9.726 1.00 0.00 C ATOM 775 C LEU A 56 6.206 -0.032 -10.147 1.00 0.00 C ATOM 776 O LEU A 56 7.433 0.044 -10.110 1.00 0.00 O ATOM 777 CB LEU A 56 6.311 -2.038 -8.655 1.00 0.00 C ATOM 778 CG LEU A 56 5.496 -2.675 -7.525 1.00 0.00 C ATOM 779 CD1 LEU A 56 4.261 -3.382 -8.073 1.00 0.00 C ATOM 780 CD2 LEU A 56 6.361 -3.649 -6.738 1.00 0.00 C ATOM 0 H LEU A 56 6.118 -2.555 -11.292 1.00 0.00 H new ATOM 0 HA LEU A 56 4.521 -1.035 -9.313 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.899 -2.817 -9.140 1.00 0.00 H new ATOM 0 HB3 LEU A 56 7.016 -1.331 -8.218 1.00 0.00 H new ATOM 0 HG LEU A 56 5.161 -1.882 -6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.700 -3.825 -7.250 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.631 -2.662 -8.595 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.568 -4.165 -8.766 1.00 0.00 H new ATOM 0 HD21 LEU A 56 5.771 -4.095 -5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.723 -4.433 -7.403 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.210 -3.117 -6.309 1.00 0.00 H new ATOM 792 N TRP A 57 5.431 0.974 -10.538 1.00 0.00 N ATOM 793 CA TRP A 57 5.992 2.252 -10.955 1.00 0.00 C ATOM 794 C TRP A 57 5.001 3.388 -10.715 1.00 0.00 C ATOM 795 O TRP A 57 5.041 4.412 -11.397 1.00 0.00 O ATOM 796 CB TRP A 57 6.395 2.206 -12.431 1.00 0.00 C ATOM 797 CG TRP A 57 7.618 1.377 -12.691 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.774 0.437 -13.669 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.855 1.410 -11.964 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.029 -0.116 -13.596 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.711 0.462 -12.558 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.322 2.146 -10.870 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.005 0.233 -12.095 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.607 1.916 -10.411 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.434 0.966 -11.023 1.00 0.00 C ATOM 0 H TRP A 57 4.413 0.928 -10.575 1.00 0.00 H new ATOM 0 HA TRP A 57 6.882 2.440 -10.354 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.565 1.807 -13.014 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.573 3.222 -12.783 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.020 0.168 -14.394 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.394 -0.840 -14.215 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.691 2.881 -10.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.646 -0.497 -12.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.978 2.478 -9.567 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.432 0.809 -10.640 1.00 0.00 H new ATOM 816 N GLY A 58 4.117 3.204 -9.737 1.00 0.00 N ATOM 817 CA GLY A 58 3.136 4.226 -9.421 1.00 0.00 C ATOM 818 C GLY A 58 1.747 3.899 -9.939 1.00 0.00 C ATOM 819 O GLY A 58 1.530 3.823 -11.149 1.00 0.00 O ATOM 0 H GLY A 58 4.063 2.365 -9.159 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.092 4.357 -8.340 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.461 5.176 -9.845 1.00 0.00 H new ATOM 823 N ASP A 59 0.803 3.717 -9.019 1.00 0.00 N ATOM 824 CA ASP A 59 -0.576 3.410 -9.385 1.00 0.00 C ATOM 825 C ASP A 59 -1.417 4.688 -9.445 1.00 0.00 C ATOM 826 O ASP A 59 -1.227 5.517 -10.336 1.00 0.00 O ATOM 827 CB ASP A 59 -1.172 2.396 -8.402 1.00 0.00 C ATOM 828 CG ASP A 59 -0.592 1.007 -8.585 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.151 0.231 -9.388 1.00 0.00 O ATOM 830 OD2 ASP A 59 0.421 0.694 -7.924 1.00 0.00 O ATOM 0 H ASP A 59 0.968 3.777 -8.014 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.584 2.963 -10.379 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.989 2.732 -7.381 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.253 2.356 -8.535 1.00 0.00 H new ATOM 835 N SER A 60 -2.341 4.852 -8.502 1.00 0.00 N ATOM 836 CA SER A 60 -3.193 6.034 -8.465 1.00 0.00 C ATOM 837 C SER A 60 -2.696 7.032 -7.422 1.00 0.00 C ATOM 838 O SER A 60 -2.922 8.235 -7.544 1.00 0.00 O ATOM 839 CB SER A 60 -4.639 5.637 -8.163 1.00 0.00 C ATOM 840 OG SER A 60 -5.521 6.727 -8.370 1.00 0.00 O ATOM 0 H SER A 60 -2.518 4.181 -7.754 1.00 0.00 H new ATOM 0 HA SER A 60 -3.153 6.511 -9.444 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.931 4.803 -8.801 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.717 5.293 -7.132 1.00 0.00 H new ATOM 0 HG SER A 60 -5.409 7.380 -7.648 1.00 0.00 H new ATOM 846 N GLY A 61 -2.019 6.523 -6.397 1.00 0.00 N ATOM 847 CA GLY A 61 -1.501 7.383 -5.349 1.00 0.00 C ATOM 848 C GLY A 61 -0.197 8.055 -5.733 1.00 0.00 C ATOM 849 O GLY A 61 0.180 9.069 -5.147 1.00 0.00 O ATOM 0 H GLY A 61 -1.820 5.530 -6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.242 8.146 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.349 6.795 -4.444 1.00 0.00 H new ATOM 853 N THR A 62 0.495 7.494 -6.720 1.00 0.00 N ATOM 854 CA THR A 62 1.765 8.050 -7.172 1.00 0.00 C ATOM 855 C THR A 62 1.590 9.474 -7.685 1.00 0.00 C ATOM 856 O THR A 62 0.529 9.840 -8.192 1.00 0.00 O ATOM 857 CB THR A 62 2.376 7.166 -8.258 1.00 0.00 C ATOM 858 OG1 THR A 62 3.468 7.819 -8.882 1.00 0.00 O ATOM 859 CG2 THR A 62 1.389 6.786 -9.341 1.00 0.00 C ATOM 0 H THR A 62 0.198 6.657 -7.221 1.00 0.00 H new ATOM 0 HA THR A 62 2.443 8.079 -6.319 1.00 0.00 H new ATOM 0 HB THR A 62 2.700 6.260 -7.746 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.152 8.025 -8.212 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.885 6.158 -10.081 1.00 0.00 H new ATOM 0 HG22 THR A 62 0.557 6.237 -8.899 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.013 7.688 -9.824 1.00 0.00 H new ATOM 867 N GLY A 63 2.638 10.275 -7.532 1.00 0.00 N ATOM 868 CA GLY A 63 2.592 11.658 -7.964 1.00 0.00 C ATOM 869 C GLY A 63 2.580 12.613 -6.785 1.00 0.00 C ATOM 870 O GLY A 63 3.599 13.227 -6.470 1.00 0.00 O ATOM 0 H GLY A 63 3.523 9.989 -7.114 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.454 11.871 -8.596 1.00 0.00 H new ATOM 0 HA3 GLY A 63 1.702 11.820 -8.573 1.00 0.00 H new ATOM 874 N PRO A 64 1.431 12.753 -6.102 1.00 0.00 N ATOM 875 CA PRO A 64 1.298 13.633 -4.945 1.00 0.00 C ATOM 876 C PRO A 64 1.745 12.964 -3.646 1.00 0.00 C ATOM 877 O PRO A 64 1.915 13.628 -2.623 1.00 0.00 O ATOM 878 CB PRO A 64 -0.202 13.911 -4.914 1.00 0.00 C ATOM 879 CG PRO A 64 -0.824 12.660 -5.436 1.00 0.00 C ATOM 880 CD PRO A 64 0.165 12.055 -6.405 1.00 0.00 C ATOM 0 HA PRO A 64 1.920 14.524 -5.026 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -0.544 14.132 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -0.459 14.771 -5.533 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -1.042 11.968 -4.623 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -1.770 12.876 -5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.258 10.979 -6.261 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -0.141 12.213 -7.439 1.00 0.00 H new ATOM 888 N CYS A 65 1.930 11.645 -3.692 1.00 0.00 N ATOM 889 CA CYS A 65 2.354 10.885 -2.517 1.00 0.00 C ATOM 890 C CYS A 65 3.604 11.500 -1.881 1.00 0.00 C ATOM 891 O CYS A 65 3.505 12.440 -1.093 1.00 0.00 O ATOM 892 CB CYS A 65 2.621 9.428 -2.900 1.00 0.00 C ATOM 893 SG CYS A 65 1.226 8.294 -2.611 1.00 0.00 S ATOM 0 H CYS A 65 1.793 11.081 -4.531 1.00 0.00 H new ATOM 0 HA CYS A 65 1.549 10.921 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 65 2.891 9.388 -3.955 1.00 0.00 H new ATOM 0 HB3 CYS A 65 3.483 9.071 -2.337 1.00 0.00 H new ATOM 898 N ARG A 66 4.777 10.966 -2.223 1.00 0.00 N ATOM 899 CA ARG A 66 6.028 11.472 -1.674 1.00 0.00 C ATOM 900 C ARG A 66 6.702 12.433 -2.649 1.00 0.00 C ATOM 901 O ARG A 66 7.620 12.053 -3.375 1.00 0.00 O ATOM 902 CB ARG A 66 6.968 10.311 -1.345 1.00 0.00 C ATOM 903 CG ARG A 66 6.259 9.095 -0.764 1.00 0.00 C ATOM 904 CD ARG A 66 7.171 7.878 -0.738 1.00 0.00 C ATOM 905 NE ARG A 66 7.278 7.302 0.600 1.00 0.00 N ATOM 906 CZ ARG A 66 8.261 6.489 0.983 1.00 0.00 C ATOM 907 NH1 ARG A 66 9.224 6.154 0.133 1.00 0.00 N ATOM 908 NH2 ARG A 66 8.280 6.009 2.219 1.00 0.00 N ATOM 0 H ARG A 66 4.883 10.188 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 66 5.802 12.017 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.496 10.014 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.721 10.655 -0.636 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.920 9.319 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.371 8.873 -1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.790 7.125 -1.427 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.163 8.161 -1.091 1.00 0.00 H new ATOM 0 HE ARG A 66 6.557 7.536 1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.214 6.520 -0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.974 5.531 0.432 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.542 6.262 2.876 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.033 5.386 2.513 1.00 0.00 H new ATOM 922 N SER A 67 6.237 13.680 -2.659 1.00 0.00 N ATOM 923 CA SER A 67 6.793 14.697 -3.546 1.00 0.00 C ATOM 924 C SER A 67 7.805 15.568 -2.809 1.00 0.00 C ATOM 925 O SER A 67 8.942 15.704 -3.308 1.00 0.00 O ATOM 926 CB SER A 67 5.674 15.572 -4.118 1.00 0.00 C ATOM 927 OG SER A 67 5.917 15.885 -5.479 1.00 0.00 O ATOM 928 OXT SER A 67 7.452 16.108 -1.739 1.00 0.00 O ATOM 0 H SER A 67 5.477 14.010 -2.063 1.00 0.00 H new ATOM 0 HA SER A 67 7.304 14.189 -4.364 1.00 0.00 H new ATOM 0 HB2 SER A 67 4.720 15.054 -4.025 1.00 0.00 H new ATOM 0 HB3 SER A 67 5.595 16.492 -3.538 1.00 0.00 H new ATOM 0 HG SER A 67 5.188 16.443 -5.822 1.00 0.00 H new