USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=16 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 16 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 ASN : amide:sc= -2.82! C(o=-2.8!,f=-3.2!) USER MOD Set 1.3: A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 169:sc= -0.381 (180deg=-0.793) USER MOD Single : A 4 TYR OH : rot 23:sc= 0.00616 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 1.07 (180deg=0.548) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0491 X(o=-0.049,f=-0.31) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.696 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 44 THR OG1 : rot -110:sc= -0.433 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -48:sc= -4.48! USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.436 -13.532 -2.818 1.00 0.00 N ATOM 2 CA ARG A 1 8.292 -12.177 -3.414 1.00 0.00 C ATOM 3 C ARG A 1 7.381 -11.295 -2.566 1.00 0.00 C ATOM 4 O ARG A 1 6.156 -11.380 -2.654 1.00 0.00 O ATOM 5 CB ARG A 1 7.726 -12.318 -4.831 1.00 0.00 C ATOM 6 CG ARG A 1 6.625 -13.361 -4.949 1.00 0.00 C ATOM 7 CD ARG A 1 7.163 -14.685 -5.468 1.00 0.00 C ATOM 8 NE ARG A 1 6.634 -15.822 -4.716 1.00 0.00 N ATOM 9 CZ ARG A 1 6.631 -17.073 -5.169 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.128 -17.353 -6.368 1.00 0.00 N ATOM 11 NH2 ARG A 1 6.131 -18.047 -4.422 1.00 0.00 N ATOM 0 H1 ARG A 1 8.902 -14.164 -3.500 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.011 -13.472 -1.954 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.496 -13.909 -2.583 1.00 0.00 H new ATOM 0 HA ARG A 1 9.271 -11.699 -3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.336 -11.353 -5.155 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.536 -12.579 -5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.161 -13.513 -3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.847 -12.996 -5.619 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.904 -14.794 -6.521 1.00 0.00 H new ATOM 0 HD3 ARG A 1 8.251 -14.684 -5.406 1.00 0.00 H new ATOM 0 HE ARG A 1 6.244 -15.646 -3.790 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.515 -16.607 -6.947 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.123 -18.314 -6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.749 -17.837 -3.500 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.129 -19.006 -4.769 1.00 0.00 H new ATOM 27 N ASP A 2 7.985 -10.442 -1.748 1.00 0.00 N ATOM 28 CA ASP A 2 7.226 -9.540 -0.892 1.00 0.00 C ATOM 29 C ASP A 2 6.944 -8.232 -1.619 1.00 0.00 C ATOM 30 O ASP A 2 7.290 -8.076 -2.788 1.00 0.00 O ATOM 31 CB ASP A 2 7.991 -9.266 0.404 1.00 0.00 C ATOM 32 CG ASP A 2 8.345 -10.540 1.145 1.00 0.00 C ATOM 33 OD1 ASP A 2 7.681 -11.570 0.907 1.00 0.00 O ATOM 34 OD2 ASP A 2 9.287 -10.506 1.966 1.00 0.00 O ATOM 0 H ASP A 2 8.998 -10.356 -1.660 1.00 0.00 H new ATOM 0 HA ASP A 2 6.277 -10.016 -0.645 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.904 -8.716 0.175 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.389 -8.628 1.051 1.00 0.00 H new ATOM 39 N GLY A 3 6.319 -7.290 -0.923 1.00 0.00 N ATOM 40 CA GLY A 3 6.013 -6.010 -1.531 1.00 0.00 C ATOM 41 C GLY A 3 6.590 -4.850 -0.748 1.00 0.00 C ATOM 42 O GLY A 3 5.849 -3.994 -0.260 1.00 0.00 O ATOM 0 H GLY A 3 6.020 -7.389 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.405 -5.990 -2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.932 -5.894 -1.604 1.00 0.00 H new ATOM 46 N TYR A 4 7.920 -4.838 -0.632 1.00 0.00 N ATOM 47 CA TYR A 4 8.632 -3.787 0.100 1.00 0.00 C ATOM 48 C TYR A 4 9.665 -3.049 -0.765 1.00 0.00 C ATOM 49 O TYR A 4 9.907 -1.865 -0.541 1.00 0.00 O ATOM 50 CB TYR A 4 9.343 -4.364 1.333 1.00 0.00 C ATOM 51 CG TYR A 4 9.216 -3.526 2.601 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.441 -2.365 2.646 1.00 0.00 C ATOM 53 CD2 TYR A 4 9.881 -3.907 3.761 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.337 -1.618 3.807 1.00 0.00 C ATOM 55 CE2 TYR A 4 9.780 -3.164 4.922 1.00 0.00 C ATOM 56 CZ TYR A 4 9.008 -2.023 4.940 1.00 0.00 C ATOM 57 OH TYR A 4 8.906 -1.282 6.096 1.00 0.00 O ATOM 0 H TYR A 4 8.529 -5.549 -1.038 1.00 0.00 H new ATOM 0 HA TYR A 4 7.871 -3.069 0.405 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.944 -5.359 1.531 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.401 -4.485 1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.914 -2.044 1.760 1.00 0.00 H new ATOM 0 HD2 TYR A 4 10.488 -4.800 3.755 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.733 -0.723 3.824 1.00 0.00 H new ATOM 0 HE2 TYR A 4 10.305 -3.477 5.813 1.00 0.00 H new ATOM 0 HH TYR A 4 8.085 -0.747 6.071 1.00 0.00 H new ATOM 67 N PRO A 5 10.292 -3.709 -1.764 1.00 0.00 N ATOM 68 CA PRO A 5 11.283 -3.059 -2.629 1.00 0.00 C ATOM 69 C PRO A 5 10.816 -1.685 -3.091 1.00 0.00 C ATOM 70 O PRO A 5 11.628 -0.816 -3.404 1.00 0.00 O ATOM 71 CB PRO A 5 11.398 -4.022 -3.807 1.00 0.00 C ATOM 72 CG PRO A 5 11.114 -5.355 -3.212 1.00 0.00 C ATOM 73 CD PRO A 5 10.086 -5.115 -2.138 1.00 0.00 C ATOM 0 HA PRO A 5 12.231 -2.879 -2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.685 -3.776 -4.594 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.391 -3.988 -4.255 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.738 -6.047 -3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.019 -5.798 -2.795 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.075 -5.287 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.233 -5.781 -1.288 1.00 0.00 H new ATOM 81 N LEU A 6 9.496 -1.502 -3.111 1.00 0.00 N ATOM 82 CA LEU A 6 8.881 -0.241 -3.505 1.00 0.00 C ATOM 83 C LEU A 6 9.601 0.397 -4.696 1.00 0.00 C ATOM 84 O LEU A 6 10.482 1.241 -4.530 1.00 0.00 O ATOM 85 CB LEU A 6 8.835 0.712 -2.299 1.00 0.00 C ATOM 86 CG LEU A 6 10.191 1.249 -1.820 1.00 0.00 C ATOM 87 CD1 LEU A 6 10.205 2.769 -1.853 1.00 0.00 C ATOM 88 CD2 LEU A 6 10.506 0.742 -0.418 1.00 0.00 C ATOM 0 H LEU A 6 8.825 -2.226 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 6 7.861 -0.443 -3.832 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.199 1.560 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.357 0.193 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 6 10.962 0.882 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.174 3.131 -1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.029 3.112 -2.872 1.00 0.00 H new ATOM 0 HD13 LEU A 6 9.422 3.154 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.471 1.134 -0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 6 9.731 1.076 0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.541 -0.347 -0.424 1.00 0.00 H new ATOM 100 N ALA A 7 9.206 -0.019 -5.901 1.00 0.00 N ATOM 101 CA ALA A 7 9.791 0.493 -7.142 1.00 0.00 C ATOM 102 C ALA A 7 10.031 1.992 -7.071 1.00 0.00 C ATOM 103 O ALA A 7 11.159 2.464 -7.210 1.00 0.00 O ATOM 104 CB ALA A 7 8.882 0.157 -8.314 1.00 0.00 C ATOM 0 H ALA A 7 8.476 -0.716 -6.044 1.00 0.00 H new ATOM 0 HA ALA A 7 10.759 0.013 -7.285 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.320 0.539 -9.236 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.768 -0.925 -8.388 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.905 0.615 -8.160 1.00 0.00 H new ATOM 110 N SER A 8 8.961 2.726 -6.841 1.00 0.00 N ATOM 111 CA SER A 8 9.028 4.167 -6.732 1.00 0.00 C ATOM 112 C SER A 8 9.395 4.560 -5.309 1.00 0.00 C ATOM 113 O SER A 8 8.937 3.949 -4.344 1.00 0.00 O ATOM 114 CB SER A 8 7.691 4.799 -7.137 1.00 0.00 C ATOM 115 OG SER A 8 7.868 5.734 -8.187 1.00 0.00 O ATOM 0 H SER A 8 8.024 2.341 -6.725 1.00 0.00 H new ATOM 0 HA SER A 8 9.798 4.537 -7.409 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.997 4.020 -7.452 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.243 5.295 -6.276 1.00 0.00 H new ATOM 0 HG SER A 8 7.001 6.122 -8.429 1.00 0.00 H new ATOM 121 N ASN A 9 10.232 5.575 -5.189 1.00 0.00 N ATOM 122 CA ASN A 9 10.680 6.053 -3.885 1.00 0.00 C ATOM 123 C ASN A 9 9.495 6.475 -3.028 1.00 0.00 C ATOM 124 O ASN A 9 8.690 7.308 -3.440 1.00 0.00 O ATOM 125 CB ASN A 9 11.643 7.230 -4.051 1.00 0.00 C ATOM 126 CG ASN A 9 13.080 6.781 -4.229 1.00 0.00 C ATOM 127 OD1 ASN A 9 13.960 7.155 -3.454 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.324 5.974 -5.255 1.00 0.00 N ATOM 0 H ASN A 9 10.619 6.089 -5.980 1.00 0.00 H new ATOM 0 HA ASN A 9 11.199 5.235 -3.385 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.341 7.824 -4.914 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.573 7.879 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.272 5.639 -5.426 1.00 0.00 H new ATOM 0 HD22 ASN A 9 12.563 5.689 -5.872 1.00 0.00 H new ATOM 135 N GLY A 10 9.386 5.880 -1.837 1.00 0.00 N ATOM 136 CA GLY A 10 8.286 6.195 -0.934 1.00 0.00 C ATOM 137 C GLY A 10 6.955 6.321 -1.651 1.00 0.00 C ATOM 138 O GLY A 10 6.059 7.032 -1.199 1.00 0.00 O ATOM 0 H GLY A 10 10.042 5.184 -1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.212 5.417 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.504 7.128 -0.415 1.00 0.00 H new ATOM 142 N CYS A 11 6.830 5.630 -2.776 1.00 0.00 N ATOM 143 CA CYS A 11 5.610 5.668 -3.566 1.00 0.00 C ATOM 144 C CYS A 11 5.344 4.296 -4.191 1.00 0.00 C ATOM 145 O CYS A 11 5.714 4.051 -5.338 1.00 0.00 O ATOM 146 CB CYS A 11 5.733 6.724 -4.665 1.00 0.00 C ATOM 147 SG CYS A 11 5.360 8.420 -4.112 1.00 0.00 S ATOM 0 H CYS A 11 7.563 5.035 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 11 4.776 5.927 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.746 6.699 -5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.060 6.463 -5.482 1.00 0.00 H new ATOM 152 N LYS A 12 4.713 3.398 -3.437 1.00 0.00 N ATOM 153 CA LYS A 12 4.425 2.054 -3.938 1.00 0.00 C ATOM 154 C LYS A 12 3.081 2.022 -4.652 1.00 0.00 C ATOM 155 O LYS A 12 3.018 2.116 -5.876 1.00 0.00 O ATOM 156 CB LYS A 12 4.422 1.039 -2.790 1.00 0.00 C ATOM 157 CG LYS A 12 5.808 0.693 -2.275 1.00 0.00 C ATOM 158 CD LYS A 12 5.833 -0.691 -1.647 1.00 0.00 C ATOM 159 CE LYS A 12 5.700 -1.780 -2.699 1.00 0.00 C ATOM 160 NZ LYS A 12 4.738 -2.839 -2.286 1.00 0.00 N ATOM 0 H LYS A 12 4.393 3.574 -2.484 1.00 0.00 H new ATOM 0 HA LYS A 12 5.208 1.786 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.828 1.437 -1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.931 0.126 -3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.524 0.736 -3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.121 1.434 -1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.764 -0.826 -1.097 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.021 -0.779 -0.925 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.371 -1.338 -3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.676 -2.228 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.789 -3.634 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.979 -3.173 -1.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.773 -2.450 -2.284 1.00 0.00 H new ATOM 174 N PHE A 13 2.008 1.895 -3.880 1.00 0.00 N ATOM 175 CA PHE A 13 0.665 1.864 -4.438 1.00 0.00 C ATOM 176 C PHE A 13 -0.129 3.069 -3.941 1.00 0.00 C ATOM 177 O PHE A 13 0.446 4.016 -3.405 1.00 0.00 O ATOM 178 CB PHE A 13 -0.040 0.557 -4.066 1.00 0.00 C ATOM 179 CG PHE A 13 0.183 -0.558 -5.049 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.156 -0.317 -6.414 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.414 -1.850 -4.606 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.358 -1.343 -7.316 1.00 0.00 C ATOM 183 CE2 PHE A 13 0.615 -2.880 -5.504 1.00 0.00 C ATOM 184 CZ PHE A 13 0.588 -2.627 -6.862 1.00 0.00 C ATOM 0 H PHE A 13 2.044 1.812 -2.864 1.00 0.00 H new ATOM 0 HA PHE A 13 0.731 1.913 -5.525 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.306 0.236 -3.083 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.110 0.745 -3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.025 0.684 -6.776 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.437 -2.054 -3.546 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.336 -1.141 -8.377 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.793 -3.883 -5.145 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.746 -3.430 -7.566 1.00 0.00 H new ATOM 194 N GLY A 14 -1.444 3.042 -4.124 1.00 0.00 N ATOM 195 CA GLY A 14 -2.269 4.152 -3.687 1.00 0.00 C ATOM 196 C GLY A 14 -2.402 4.243 -2.176 1.00 0.00 C ATOM 197 O GLY A 14 -3.146 3.477 -1.563 1.00 0.00 O ATOM 0 H GLY A 14 -1.952 2.275 -4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.844 5.082 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.261 4.054 -4.127 1.00 0.00 H new ATOM 201 N CYS A 15 -1.682 5.190 -1.578 1.00 0.00 N ATOM 202 CA CYS A 15 -1.723 5.395 -0.129 1.00 0.00 C ATOM 203 C CYS A 15 -0.860 6.588 0.282 1.00 0.00 C ATOM 204 O CYS A 15 -0.368 6.656 1.407 1.00 0.00 O ATOM 205 CB CYS A 15 -1.252 4.137 0.594 1.00 0.00 C ATOM 206 SG CYS A 15 -1.413 4.200 2.414 1.00 0.00 S ATOM 0 H CYS A 15 -1.062 5.829 -2.074 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.754 5.606 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.821 3.285 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.207 3.958 0.341 1.00 0.00 H new ATOM 211 N SER A 16 -0.695 7.535 -0.636 1.00 0.00 N ATOM 212 CA SER A 16 0.093 8.739 -0.374 1.00 0.00 C ATOM 213 C SER A 16 -0.315 9.372 0.955 1.00 0.00 C ATOM 214 O SER A 16 0.483 10.046 1.606 1.00 0.00 O ATOM 215 CB SER A 16 -0.114 9.751 -1.500 1.00 0.00 C ATOM 216 OG SER A 16 -1.494 9.968 -1.742 1.00 0.00 O ATOM 0 H SER A 16 -1.097 7.493 -1.572 1.00 0.00 H new ATOM 0 HA SER A 16 1.144 8.456 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.366 10.694 -1.238 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.366 9.391 -2.410 1.00 0.00 H new ATOM 0 HG SER A 16 -1.601 10.621 -2.465 1.00 0.00 H new ATOM 222 N GLY A 17 -1.569 9.155 1.342 1.00 0.00 N ATOM 223 CA GLY A 17 -2.071 9.715 2.582 1.00 0.00 C ATOM 224 C GLY A 17 -2.303 11.207 2.476 1.00 0.00 C ATOM 225 O GLY A 17 -3.442 11.662 2.377 1.00 0.00 O ATOM 0 H GLY A 17 -2.246 8.601 0.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.004 9.221 2.851 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.361 9.514 3.384 1.00 0.00 H new ATOM 229 N LEU A 18 -1.215 11.967 2.486 1.00 0.00 N ATOM 230 CA LEU A 18 -1.292 13.419 2.381 1.00 0.00 C ATOM 231 C LEU A 18 -1.516 13.849 0.932 1.00 0.00 C ATOM 232 O LEU A 18 -0.737 14.626 0.378 1.00 0.00 O ATOM 233 CB LEU A 18 -0.009 14.053 2.925 1.00 0.00 C ATOM 234 CG LEU A 18 0.262 13.802 4.411 1.00 0.00 C ATOM 235 CD1 LEU A 18 0.833 12.406 4.631 1.00 0.00 C ATOM 236 CD2 LEU A 18 1.207 14.860 4.963 1.00 0.00 C ATOM 0 H LEU A 18 -0.266 11.601 2.566 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.140 13.761 2.974 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.836 13.676 2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.055 15.129 2.757 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.685 13.868 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.017 12.252 5.694 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.121 11.661 4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.769 12.305 4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.390 14.668 6.020 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.151 14.824 4.419 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.758 15.846 4.846 1.00 0.00 H new ATOM 248 N GLY A 19 -2.580 13.338 0.317 1.00 0.00 N ATOM 249 CA GLY A 19 -2.872 13.683 -1.063 1.00 0.00 C ATOM 250 C GLY A 19 -4.333 13.491 -1.423 1.00 0.00 C ATOM 251 O GLY A 19 -5.218 13.716 -0.599 1.00 0.00 O ATOM 0 H GLY A 19 -3.243 12.694 0.748 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.593 14.722 -1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.257 13.071 -1.723 1.00 0.00 H new ATOM 255 N GLU A 20 -4.583 13.081 -2.664 1.00 0.00 N ATOM 256 CA GLU A 20 -5.945 12.864 -3.142 1.00 0.00 C ATOM 257 C GLU A 20 -6.462 11.484 -2.745 1.00 0.00 C ATOM 258 O GLU A 20 -5.823 10.765 -1.978 1.00 0.00 O ATOM 259 CB GLU A 20 -6.001 13.022 -4.663 1.00 0.00 C ATOM 260 CG GLU A 20 -5.340 14.293 -5.168 1.00 0.00 C ATOM 261 CD GLU A 20 -5.651 14.570 -6.626 1.00 0.00 C ATOM 262 OE1 GLU A 20 -5.538 13.635 -7.444 1.00 0.00 O ATOM 263 OE2 GLU A 20 -6.011 15.723 -6.948 1.00 0.00 O ATOM 0 H GLU A 20 -3.859 12.892 -3.357 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.585 13.613 -2.676 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.518 12.162 -5.127 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.043 13.013 -4.983 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.672 15.136 -4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.261 14.213 -5.039 1.00 0.00 H new ATOM 270 N ASN A 21 -7.627 11.124 -3.279 1.00 0.00 N ATOM 271 CA ASN A 21 -8.243 9.835 -2.993 1.00 0.00 C ATOM 272 C ASN A 21 -7.634 8.741 -3.861 1.00 0.00 C ATOM 273 O ASN A 21 -8.104 8.472 -4.966 1.00 0.00 O ATOM 274 CB ASN A 21 -9.753 9.905 -3.225 1.00 0.00 C ATOM 275 CG ASN A 21 -10.471 10.669 -2.131 1.00 0.00 C ATOM 276 OD1 ASN A 21 -10.725 10.139 -1.050 1.00 0.00 O ATOM 277 ND2 ASN A 21 -10.805 11.925 -2.408 1.00 0.00 N ATOM 0 H ASN A 21 -8.164 11.712 -3.916 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.055 9.593 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.948 10.382 -4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -10.156 8.894 -3.283 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.291 12.489 -1.711 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.575 12.325 -3.318 1.00 0.00 H new ATOM 284 N ASN A 22 -6.582 8.119 -3.349 1.00 0.00 N ATOM 285 CA ASN A 22 -5.893 7.054 -4.067 1.00 0.00 C ATOM 286 C ASN A 22 -5.868 5.753 -3.260 1.00 0.00 C ATOM 287 O ASN A 22 -4.810 5.153 -3.076 1.00 0.00 O ATOM 288 CB ASN A 22 -4.466 7.489 -4.393 1.00 0.00 C ATOM 289 CG ASN A 22 -4.426 8.815 -5.127 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.792 9.768 -4.675 1.00 0.00 O ATOM 291 ND2 ASN A 22 -5.107 8.882 -6.265 1.00 0.00 N ATOM 0 H ASN A 22 -6.185 8.334 -2.435 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.441 6.864 -4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.892 7.569 -3.470 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.985 6.724 -5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.118 9.749 -6.802 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.619 8.066 -6.602 1.00 0.00 H new ATOM 298 N PRO A 23 -7.033 5.290 -2.768 1.00 0.00 N ATOM 299 CA PRO A 23 -7.124 4.055 -1.987 1.00 0.00 C ATOM 300 C PRO A 23 -7.244 2.811 -2.868 1.00 0.00 C ATOM 301 O PRO A 23 -7.945 1.861 -2.520 1.00 0.00 O ATOM 302 CB PRO A 23 -8.409 4.264 -1.196 1.00 0.00 C ATOM 303 CG PRO A 23 -9.279 5.042 -2.123 1.00 0.00 C ATOM 304 CD PRO A 23 -8.357 5.929 -2.923 1.00 0.00 C ATOM 0 HA PRO A 23 -6.237 3.882 -1.378 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.867 3.314 -0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.224 4.809 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.843 4.377 -2.777 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.006 5.636 -1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.658 5.978 -3.970 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.355 6.951 -2.543 1.00 0.00 H new ATOM 312 N THR A 24 -6.565 2.826 -4.010 1.00 0.00 N ATOM 313 CA THR A 24 -6.605 1.702 -4.939 1.00 0.00 C ATOM 314 C THR A 24 -5.650 0.588 -4.515 1.00 0.00 C ATOM 315 O THR A 24 -5.808 -0.560 -4.927 1.00 0.00 O ATOM 316 CB THR A 24 -6.262 2.172 -6.354 1.00 0.00 C ATOM 317 OG1 THR A 24 -6.864 3.426 -6.623 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.710 1.206 -7.429 1.00 0.00 C ATOM 0 H THR A 24 -5.980 3.604 -4.315 1.00 0.00 H new ATOM 0 HA THR A 24 -7.618 1.300 -4.927 1.00 0.00 H new ATOM 0 HB THR A 24 -5.175 2.242 -6.382 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.633 3.712 -7.531 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.436 1.599 -8.408 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.225 0.242 -7.277 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.792 1.081 -7.378 1.00 0.00 H new ATOM 326 N CYS A 25 -4.656 0.928 -3.694 1.00 0.00 N ATOM 327 CA CYS A 25 -3.685 -0.061 -3.232 1.00 0.00 C ATOM 328 C CYS A 25 -4.386 -1.257 -2.592 1.00 0.00 C ATOM 329 O CYS A 25 -3.852 -2.365 -2.573 1.00 0.00 O ATOM 330 CB CYS A 25 -2.681 0.577 -2.258 1.00 0.00 C ATOM 331 SG CYS A 25 -3.188 0.593 -0.508 1.00 0.00 S ATOM 0 H CYS A 25 -4.504 1.872 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.131 -0.424 -4.098 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.734 0.044 -2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.497 1.604 -2.574 1.00 0.00 H new ATOM 336 N ASN A 26 -5.591 -1.026 -2.082 1.00 0.00 N ATOM 337 CA ASN A 26 -6.369 -2.086 -1.456 1.00 0.00 C ATOM 338 C ASN A 26 -6.845 -3.081 -2.509 1.00 0.00 C ATOM 339 O ASN A 26 -6.645 -4.288 -2.376 1.00 0.00 O ATOM 340 CB ASN A 26 -7.570 -1.499 -0.711 1.00 0.00 C ATOM 341 CG ASN A 26 -7.184 -0.332 0.177 1.00 0.00 C ATOM 342 OD1 ASN A 26 -6.104 -0.315 0.767 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.069 0.652 0.276 1.00 0.00 N ATOM 0 H ASN A 26 -6.049 -0.115 -2.090 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.733 -2.605 -0.739 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.317 -1.171 -1.433 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.033 -2.277 -0.104 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.866 1.464 0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.952 0.596 -0.231 1.00 0.00 H new ATOM 350 N HIS A 27 -7.469 -2.562 -3.562 1.00 0.00 N ATOM 351 CA HIS A 27 -7.967 -3.400 -4.647 1.00 0.00 C ATOM 352 C HIS A 27 -6.809 -4.018 -5.423 1.00 0.00 C ATOM 353 O HIS A 27 -6.821 -5.209 -5.735 1.00 0.00 O ATOM 354 CB HIS A 27 -8.852 -2.581 -5.587 1.00 0.00 C ATOM 355 CG HIS A 27 -10.088 -3.302 -6.025 1.00 0.00 C ATOM 356 ND1 HIS A 27 -11.362 -2.844 -5.759 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.242 -4.456 -6.717 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.244 -3.684 -6.267 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.592 -4.671 -6.852 1.00 0.00 N ATOM 0 H HIS A 27 -7.642 -1.565 -3.687 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.562 -4.204 -4.214 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.139 -1.655 -5.088 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.273 -2.302 -6.467 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.451 -5.089 -7.092 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.318 -3.581 -6.213 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.021 -5.465 -7.327 1.00 0.00 H new ATOM 368 N VAL A 28 -5.806 -3.199 -5.729 1.00 0.00 N ATOM 369 CA VAL A 28 -4.636 -3.664 -6.464 1.00 0.00 C ATOM 370 C VAL A 28 -3.931 -4.783 -5.706 1.00 0.00 C ATOM 371 O VAL A 28 -3.494 -5.772 -6.299 1.00 0.00 O ATOM 372 CB VAL A 28 -3.638 -2.516 -6.718 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.474 -2.996 -7.573 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.338 -1.337 -7.377 1.00 0.00 C ATOM 0 H VAL A 28 -5.781 -2.210 -5.479 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.988 -4.042 -7.424 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.242 -2.187 -5.757 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.781 -2.171 -7.741 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.956 -3.806 -7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.850 -3.355 -8.531 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.619 -0.536 -7.549 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.764 -1.653 -8.329 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.134 -0.976 -6.726 1.00 0.00 H new ATOM 384 N CYS A 29 -3.830 -4.624 -4.389 1.00 0.00 N ATOM 385 CA CYS A 29 -3.186 -5.624 -3.548 1.00 0.00 C ATOM 386 C CYS A 29 -3.916 -6.958 -3.654 1.00 0.00 C ATOM 387 O CYS A 29 -3.292 -8.013 -3.765 1.00 0.00 O ATOM 388 CB CYS A 29 -3.148 -5.154 -2.093 1.00 0.00 C ATOM 389 SG CYS A 29 -1.700 -4.125 -1.683 1.00 0.00 S ATOM 0 H CYS A 29 -4.186 -3.813 -3.883 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.162 -5.760 -3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.055 -4.588 -1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.157 -6.027 -1.440 1.00 0.00 H new ATOM 394 N GLU A 30 -5.245 -6.902 -3.632 1.00 0.00 N ATOM 395 CA GLU A 30 -6.060 -8.105 -3.740 1.00 0.00 C ATOM 396 C GLU A 30 -6.024 -8.644 -5.166 1.00 0.00 C ATOM 397 O GLU A 30 -6.153 -9.847 -5.391 1.00 0.00 O ATOM 398 CB GLU A 30 -7.507 -7.815 -3.333 1.00 0.00 C ATOM 399 CG GLU A 30 -7.638 -6.993 -2.061 1.00 0.00 C ATOM 400 CD GLU A 30 -8.778 -5.994 -2.129 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.672 -6.172 -2.982 1.00 0.00 O ATOM 402 OE2 GLU A 30 -8.775 -5.034 -1.329 1.00 0.00 O ATOM 0 H GLU A 30 -5.778 -6.037 -3.540 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.649 -8.856 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.004 -7.288 -4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.032 -8.761 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.795 -7.662 -1.215 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.704 -6.462 -1.878 1.00 0.00 H new ATOM 409 N LYS A 31 -5.850 -7.740 -6.127 1.00 0.00 N ATOM 410 CA LYS A 31 -5.798 -8.117 -7.533 1.00 0.00 C ATOM 411 C LYS A 31 -4.677 -9.118 -7.788 1.00 0.00 C ATOM 412 O LYS A 31 -4.929 -10.306 -7.997 1.00 0.00 O ATOM 413 CB LYS A 31 -5.604 -6.878 -8.409 1.00 0.00 C ATOM 414 CG LYS A 31 -6.909 -6.256 -8.879 1.00 0.00 C ATOM 415 CD LYS A 31 -6.726 -5.493 -10.181 1.00 0.00 C ATOM 416 CE LYS A 31 -6.493 -6.433 -11.353 1.00 0.00 C ATOM 417 NZ LYS A 31 -7.446 -6.177 -12.468 1.00 0.00 N ATOM 0 H LYS A 31 -5.743 -6.740 -5.955 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.746 -8.590 -7.791 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.036 -6.134 -7.851 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.006 -7.148 -9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.657 -7.037 -9.016 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.289 -5.582 -8.111 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.609 -4.883 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.881 -4.811 -10.088 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.471 -6.316 -11.715 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.596 -7.465 -11.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.254 -6.838 -13.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.420 -6.313 -12.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.330 -5.200 -12.806 1.00 0.00 H new ATOM 431 N LYS A 32 -3.437 -8.637 -7.776 1.00 0.00 N ATOM 432 CA LYS A 32 -2.288 -9.505 -8.014 1.00 0.00 C ATOM 433 C LYS A 32 -1.133 -9.212 -7.054 1.00 0.00 C ATOM 434 O LYS A 32 -0.097 -9.874 -7.108 1.00 0.00 O ATOM 435 CB LYS A 32 -1.806 -9.364 -9.457 1.00 0.00 C ATOM 436 CG LYS A 32 -0.609 -10.244 -9.784 1.00 0.00 C ATOM 437 CD LYS A 32 -0.711 -10.827 -11.185 1.00 0.00 C ATOM 438 CE LYS A 32 0.606 -10.709 -11.934 1.00 0.00 C ATOM 439 NZ LYS A 32 0.640 -9.512 -12.819 1.00 0.00 N ATOM 0 H LYS A 32 -3.203 -7.659 -7.605 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.618 -10.528 -7.835 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.625 -9.613 -10.132 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.544 -8.323 -9.644 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.307 -9.660 -9.698 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.541 -11.053 -9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.003 -11.875 -11.124 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.494 -10.310 -11.740 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.426 -10.654 -11.218 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.764 -11.606 -12.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.555 -9.470 -13.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.126 -9.576 -13.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.515 -8.653 -12.246 1.00 0.00 H new ATOM 453 N ALA A 33 -1.306 -8.228 -6.174 1.00 0.00 N ATOM 454 CA ALA A 33 -0.258 -7.883 -5.221 1.00 0.00 C ATOM 455 C ALA A 33 -0.527 -8.513 -3.858 1.00 0.00 C ATOM 456 O ALA A 33 -0.124 -7.976 -2.827 1.00 0.00 O ATOM 457 CB ALA A 33 -0.117 -6.374 -5.099 1.00 0.00 C ATOM 0 H ALA A 33 -2.152 -7.663 -6.102 1.00 0.00 H new ATOM 0 HA ALA A 33 0.683 -8.285 -5.596 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.670 -6.139 -4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.139 -5.953 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.059 -5.947 -4.755 1.00 0.00 H new ATOM 463 N GLY A 34 -1.201 -9.660 -3.869 1.00 0.00 N ATOM 464 CA GLY A 34 -1.508 -10.366 -2.638 1.00 0.00 C ATOM 465 C GLY A 34 -2.296 -9.532 -1.642 1.00 0.00 C ATOM 466 O GLY A 34 -1.903 -8.417 -1.303 1.00 0.00 O ATOM 0 H GLY A 34 -1.542 -10.115 -4.716 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.076 -11.266 -2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.577 -10.690 -2.172 1.00 0.00 H new ATOM 470 N SER A 35 -3.408 -10.083 -1.165 1.00 0.00 N ATOM 471 CA SER A 35 -4.250 -9.392 -0.194 1.00 0.00 C ATOM 472 C SER A 35 -4.144 -10.054 1.177 1.00 0.00 C ATOM 473 O SER A 35 -5.135 -10.542 1.722 1.00 0.00 O ATOM 474 CB SER A 35 -5.706 -9.387 -0.661 1.00 0.00 C ATOM 475 OG SER A 35 -5.960 -10.460 -1.551 1.00 0.00 O ATOM 0 H SER A 35 -3.747 -11.006 -1.435 1.00 0.00 H new ATOM 0 HA SER A 35 -3.902 -8.362 -0.111 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.368 -9.462 0.202 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.930 -8.441 -1.154 1.00 0.00 H new ATOM 0 HG SER A 35 -6.898 -10.436 -1.834 1.00 0.00 H new ATOM 481 N ASP A 36 -2.935 -10.071 1.729 1.00 0.00 N ATOM 482 CA ASP A 36 -2.700 -10.678 3.034 1.00 0.00 C ATOM 483 C ASP A 36 -1.894 -9.747 3.934 1.00 0.00 C ATOM 484 O ASP A 36 -2.377 -9.303 4.976 1.00 0.00 O ATOM 485 CB ASP A 36 -1.968 -12.012 2.874 1.00 0.00 C ATOM 486 CG ASP A 36 -2.085 -12.888 4.106 1.00 0.00 C ATOM 487 OD1 ASP A 36 -3.114 -12.790 4.807 1.00 0.00 O ATOM 488 OD2 ASP A 36 -1.148 -13.670 4.369 1.00 0.00 O ATOM 0 H ASP A 36 -2.104 -9.672 1.293 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.668 -10.855 3.503 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.373 -12.544 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.915 -11.823 2.665 1.00 0.00 H new ATOM 493 N TYR A 37 -0.662 -9.457 3.527 1.00 0.00 N ATOM 494 CA TYR A 37 0.211 -8.581 4.301 1.00 0.00 C ATOM 495 C TYR A 37 0.295 -7.194 3.669 1.00 0.00 C ATOM 496 O TYR A 37 0.498 -7.065 2.460 1.00 0.00 O ATOM 497 CB TYR A 37 1.610 -9.192 4.413 1.00 0.00 C ATOM 498 CG TYR A 37 2.063 -9.411 5.838 1.00 0.00 C ATOM 499 CD1 TYR A 37 2.069 -8.365 6.753 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.488 -10.662 6.269 1.00 0.00 C ATOM 501 CE1 TYR A 37 2.485 -8.560 8.057 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.904 -10.865 7.571 1.00 0.00 C ATOM 503 CZ TYR A 37 2.901 -9.811 8.460 1.00 0.00 C ATOM 504 OH TYR A 37 3.316 -10.009 9.757 1.00 0.00 O ATOM 0 H TYR A 37 -0.246 -9.815 2.667 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.214 -8.477 5.299 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.624 -10.146 3.886 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.324 -8.539 3.910 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.743 -7.384 6.440 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.493 -11.489 5.575 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.484 -7.737 8.756 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.230 -11.844 7.891 1.00 0.00 H new ATOM 0 HH TYR A 37 3.575 -10.946 9.878 1.00 0.00 H new ATOM 514 N GLY A 38 0.139 -6.164 4.499 1.00 0.00 N ATOM 515 CA GLY A 38 0.203 -4.791 4.021 1.00 0.00 C ATOM 516 C GLY A 38 0.626 -3.826 5.115 1.00 0.00 C ATOM 517 O GLY A 38 0.621 -4.180 6.294 1.00 0.00 O ATOM 0 H GLY A 38 -0.032 -6.257 5.500 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.907 -4.729 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.773 -4.496 3.635 1.00 0.00 H new ATOM 521 N TYR A 39 0.995 -2.604 4.732 1.00 0.00 N ATOM 522 CA TYR A 39 1.422 -1.603 5.709 1.00 0.00 C ATOM 523 C TYR A 39 1.394 -0.192 5.114 1.00 0.00 C ATOM 524 O TYR A 39 2.069 0.097 4.127 1.00 0.00 O ATOM 525 CB TYR A 39 2.823 -1.967 6.247 1.00 0.00 C ATOM 526 CG TYR A 39 3.812 -0.819 6.332 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.773 0.086 7.385 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.794 -0.651 5.363 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.681 1.126 7.465 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.705 0.385 5.434 1.00 0.00 C ATOM 531 CZ TYR A 39 5.643 1.272 6.486 1.00 0.00 C ATOM 532 OH TYR A 39 6.548 2.305 6.565 1.00 0.00 O ATOM 0 H TYR A 39 1.007 -2.286 3.763 1.00 0.00 H new ATOM 0 HA TYR A 39 0.719 -1.604 6.542 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.710 -2.399 7.241 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.247 -2.742 5.609 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.022 -0.024 8.153 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.846 -1.345 4.537 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.638 1.821 8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.460 0.499 4.670 1.00 0.00 H new ATOM 0 HH TYR A 39 7.158 2.265 5.799 1.00 0.00 H new ATOM 542 N CYS A 40 0.608 0.685 5.735 1.00 0.00 N ATOM 543 CA CYS A 40 0.487 2.070 5.288 1.00 0.00 C ATOM 544 C CYS A 40 0.846 3.017 6.427 1.00 0.00 C ATOM 545 O CYS A 40 0.108 3.131 7.407 1.00 0.00 O ATOM 546 CB CYS A 40 -0.939 2.363 4.805 1.00 0.00 C ATOM 547 SG CYS A 40 -1.152 2.270 2.998 1.00 0.00 S ATOM 0 H CYS A 40 0.043 0.459 6.553 1.00 0.00 H new ATOM 0 HA CYS A 40 1.175 2.223 4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.622 1.657 5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.227 3.359 5.142 1.00 0.00 H new ATOM 552 N TYR A 41 1.985 3.684 6.300 1.00 0.00 N ATOM 553 CA TYR A 41 2.441 4.610 7.328 1.00 0.00 C ATOM 554 C TYR A 41 2.783 5.965 6.725 1.00 0.00 C ATOM 555 O TYR A 41 2.288 6.999 7.173 1.00 0.00 O ATOM 556 CB TYR A 41 3.662 4.032 8.049 1.00 0.00 C ATOM 557 CG TYR A 41 4.297 4.980 9.042 1.00 0.00 C ATOM 558 CD1 TYR A 41 5.292 5.865 8.647 1.00 0.00 C ATOM 559 CD2 TYR A 41 3.902 4.989 10.374 1.00 0.00 C ATOM 560 CE1 TYR A 41 5.875 6.734 9.550 1.00 0.00 C ATOM 561 CE2 TYR A 41 4.481 5.855 11.284 1.00 0.00 C ATOM 562 CZ TYR A 41 5.466 6.724 10.867 1.00 0.00 C ATOM 563 OH TYR A 41 6.044 7.586 11.769 1.00 0.00 O ATOM 0 H TYR A 41 2.609 3.602 5.497 1.00 0.00 H new ATOM 0 HA TYR A 41 1.633 4.750 8.047 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.366 3.121 8.570 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.408 3.747 7.307 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.616 5.874 7.617 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.131 4.309 10.704 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.646 7.417 9.226 1.00 0.00 H new ATOM 0 HE2 TYR A 41 4.163 5.850 12.316 1.00 0.00 H new ATOM 0 HH TYR A 41 5.642 7.452 12.653 1.00 0.00 H new ATOM 573 N ALA A 42 3.632 5.950 5.707 1.00 0.00 N ATOM 574 CA ALA A 42 4.040 7.171 5.042 1.00 0.00 C ATOM 575 C ALA A 42 3.193 7.412 3.795 1.00 0.00 C ATOM 576 O ALA A 42 2.024 7.031 3.744 1.00 0.00 O ATOM 577 CB ALA A 42 5.522 7.101 4.697 1.00 0.00 C ATOM 0 H ALA A 42 4.050 5.101 5.326 1.00 0.00 H new ATOM 0 HA ALA A 42 3.883 8.013 5.716 1.00 0.00 H new ATOM 0 HB1 ALA A 42 5.823 8.022 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.103 6.978 5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.702 6.254 4.036 1.00 0.00 H new ATOM 583 N TRP A 43 3.787 8.049 2.796 1.00 0.00 N ATOM 584 CA TRP A 43 3.093 8.346 1.552 1.00 0.00 C ATOM 585 C TRP A 43 3.204 7.181 0.569 1.00 0.00 C ATOM 586 O TRP A 43 3.698 7.346 -0.546 1.00 0.00 O ATOM 587 CB TRP A 43 3.672 9.617 0.921 1.00 0.00 C ATOM 588 CG TRP A 43 3.692 10.799 1.847 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.791 11.824 1.875 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.660 11.090 2.869 1.00 0.00 C ATOM 591 NE1 TRP A 43 3.135 12.730 2.849 1.00 0.00 N ATOM 592 CE2 TRP A 43 4.275 12.302 3.473 1.00 0.00 C ATOM 593 CE3 TRP A 43 5.811 10.445 3.336 1.00 0.00 C ATOM 594 CZ2 TRP A 43 4.997 12.880 4.514 1.00 0.00 C ATOM 595 CZ3 TRP A 43 6.526 11.020 4.369 1.00 0.00 C ATOM 596 CH2 TRP A 43 6.117 12.226 4.949 1.00 0.00 C ATOM 0 H TRP A 43 4.754 8.372 2.824 1.00 0.00 H new ATOM 0 HA TRP A 43 2.038 8.502 1.779 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.689 9.414 0.585 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.088 9.870 0.036 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.932 11.910 1.226 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.623 13.584 3.071 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.135 9.513 2.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.684 13.811 4.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.416 10.530 4.735 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.697 12.649 5.756 1.00 0.00 H new ATOM 607 N THR A 44 2.746 6.000 0.980 1.00 0.00 N ATOM 608 CA THR A 44 2.810 4.825 0.113 1.00 0.00 C ATOM 609 C THR A 44 2.142 3.613 0.757 1.00 0.00 C ATOM 610 O THR A 44 2.003 3.541 1.978 1.00 0.00 O ATOM 611 CB THR A 44 4.268 4.500 -0.221 1.00 0.00 C ATOM 612 OG1 THR A 44 4.377 3.208 -0.791 1.00 0.00 O ATOM 613 CG2 THR A 44 5.184 4.550 0.983 1.00 0.00 C ATOM 0 H THR A 44 2.331 5.832 1.897 1.00 0.00 H new ATOM 0 HA THR A 44 2.268 5.058 -0.804 1.00 0.00 H new ATOM 0 HB THR A 44 4.580 5.270 -0.927 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.822 2.607 -0.157 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.202 4.310 0.676 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.162 5.550 1.416 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.849 3.826 1.726 1.00 0.00 H new ATOM 621 N CYS A 45 1.730 2.662 -0.080 1.00 0.00 N ATOM 622 CA CYS A 45 1.073 1.448 0.396 1.00 0.00 C ATOM 623 C CYS A 45 2.001 0.244 0.284 1.00 0.00 C ATOM 624 O CYS A 45 2.644 0.034 -0.744 1.00 0.00 O ATOM 625 CB CYS A 45 -0.206 1.181 -0.406 1.00 0.00 C ATOM 626 SG CYS A 45 -1.460 0.193 0.481 1.00 0.00 S ATOM 0 H CYS A 45 1.840 2.710 -1.093 1.00 0.00 H new ATOM 0 HA CYS A 45 0.818 1.599 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.648 2.136 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.059 0.665 -1.329 1.00 0.00 H new ATOM 631 N TYR A 46 2.056 -0.548 1.347 1.00 0.00 N ATOM 632 CA TYR A 46 2.894 -1.739 1.372 1.00 0.00 C ATOM 633 C TYR A 46 2.043 -2.990 1.214 1.00 0.00 C ATOM 634 O TYR A 46 0.856 -2.984 1.542 1.00 0.00 O ATOM 635 CB TYR A 46 3.665 -1.815 2.685 1.00 0.00 C ATOM 636 CG TYR A 46 4.392 -3.123 2.874 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.596 -3.356 2.238 1.00 0.00 C ATOM 638 CD2 TYR A 46 3.865 -4.129 3.675 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.262 -4.551 2.391 1.00 0.00 C ATOM 640 CE2 TYR A 46 4.528 -5.329 3.838 1.00 0.00 C ATOM 641 CZ TYR A 46 5.727 -5.536 3.193 1.00 0.00 C ATOM 642 OH TYR A 46 6.392 -6.731 3.347 1.00 0.00 O ATOM 0 H TYR A 46 1.529 -0.386 2.205 1.00 0.00 H new ATOM 0 HA TYR A 46 3.599 -1.678 0.543 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.385 -0.998 2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.973 -1.669 3.514 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.022 -2.588 1.610 1.00 0.00 H new ATOM 0 HD2 TYR A 46 2.922 -3.970 4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 46 7.201 -4.716 1.884 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.109 -6.100 4.467 1.00 0.00 H new ATOM 0 HH TYR A 46 5.881 -7.315 3.945 1.00 0.00 H new ATOM 652 N CYS A 47 2.648 -4.068 0.722 1.00 0.00 N ATOM 653 CA CYS A 47 1.909 -5.310 0.546 1.00 0.00 C ATOM 654 C CYS A 47 2.841 -6.502 0.347 1.00 0.00 C ATOM 655 O CYS A 47 4.058 -6.349 0.264 1.00 0.00 O ATOM 656 CB CYS A 47 0.946 -5.185 -0.638 1.00 0.00 C ATOM 657 SG CYS A 47 -0.810 -5.122 -0.156 1.00 0.00 S ATOM 0 H CYS A 47 3.629 -4.106 0.444 1.00 0.00 H new ATOM 0 HA CYS A 47 1.339 -5.489 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.191 -4.284 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.099 -6.030 -1.309 1.00 0.00 H new ATOM 662 N GLU A 48 2.251 -7.691 0.275 1.00 0.00 N ATOM 663 CA GLU A 48 3.013 -8.921 0.079 1.00 0.00 C ATOM 664 C GLU A 48 2.656 -9.554 -1.264 1.00 0.00 C ATOM 665 O GLU A 48 1.572 -9.320 -1.793 1.00 0.00 O ATOM 666 CB GLU A 48 2.735 -9.905 1.218 1.00 0.00 C ATOM 667 CG GLU A 48 3.990 -10.526 1.810 1.00 0.00 C ATOM 668 CD GLU A 48 3.696 -11.766 2.629 1.00 0.00 C ATOM 669 OE1 GLU A 48 2.633 -12.384 2.409 1.00 0.00 O ATOM 670 OE2 GLU A 48 4.529 -12.120 3.489 1.00 0.00 O ATOM 0 H GLU A 48 1.243 -7.830 0.350 1.00 0.00 H new ATOM 0 HA GLU A 48 4.075 -8.677 0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.189 -9.388 2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.086 -10.700 0.849 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.679 -10.782 1.005 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.493 -9.791 2.438 1.00 0.00 H new ATOM 677 N HIS A 49 3.569 -10.350 -1.815 1.00 0.00 N ATOM 678 CA HIS A 49 3.335 -11.004 -3.102 1.00 0.00 C ATOM 679 C HIS A 49 3.236 -9.980 -4.232 1.00 0.00 C ATOM 680 O HIS A 49 2.759 -10.293 -5.323 1.00 0.00 O ATOM 681 CB HIS A 49 2.060 -11.852 -3.054 1.00 0.00 C ATOM 682 CG HIS A 49 2.193 -13.084 -2.214 1.00 0.00 C ATOM 683 ND1 HIS A 49 1.449 -14.224 -2.428 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.993 -13.352 -1.154 1.00 0.00 C ATOM 685 CE1 HIS A 49 1.783 -15.141 -1.536 1.00 0.00 C ATOM 686 NE2 HIS A 49 2.718 -14.635 -0.751 1.00 0.00 N ATOM 0 H HIS A 49 4.474 -10.558 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 49 4.186 -11.655 -3.301 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.243 -11.244 -2.666 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.787 -12.142 -4.069 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.713 -12.681 -0.709 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.364 -16.133 -1.462 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.163 -15.120 0.028 1.00 0.00 H new ATOM 695 N VAL A 50 3.694 -8.756 -3.971 1.00 0.00 N ATOM 696 CA VAL A 50 3.657 -7.698 -4.975 1.00 0.00 C ATOM 697 C VAL A 50 4.886 -7.755 -5.875 1.00 0.00 C ATOM 698 O VAL A 50 4.868 -7.258 -7.002 1.00 0.00 O ATOM 699 CB VAL A 50 3.577 -6.300 -4.333 1.00 0.00 C ATOM 700 CG1 VAL A 50 3.254 -5.249 -5.383 1.00 0.00 C ATOM 701 CG2 VAL A 50 2.544 -6.284 -3.219 1.00 0.00 C ATOM 0 H VAL A 50 4.093 -8.475 -3.075 1.00 0.00 H new ATOM 0 HA VAL A 50 2.758 -7.865 -5.568 1.00 0.00 H new ATOM 0 HB VAL A 50 4.549 -6.062 -3.900 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.201 -4.268 -4.911 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.034 -5.244 -6.145 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.295 -5.481 -5.847 1.00 0.00 H new ATOM 0 HG21 VAL A 50 2.501 -5.289 -2.777 1.00 0.00 H new ATOM 0 HG22 VAL A 50 1.566 -6.543 -3.626 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.822 -7.009 -2.454 1.00 0.00 H new ATOM 711 N ALA A 51 5.950 -8.368 -5.371 1.00 0.00 N ATOM 712 CA ALA A 51 7.191 -8.496 -6.127 1.00 0.00 C ATOM 713 C ALA A 51 7.105 -9.625 -7.151 1.00 0.00 C ATOM 714 O ALA A 51 8.052 -9.862 -7.901 1.00 0.00 O ATOM 715 CB ALA A 51 8.365 -8.724 -5.187 1.00 0.00 C ATOM 0 H ALA A 51 5.979 -8.785 -4.441 1.00 0.00 H new ATOM 0 HA ALA A 51 7.348 -7.563 -6.669 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.283 -8.817 -5.767 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.452 -7.880 -4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.202 -9.638 -4.616 1.00 0.00 H new ATOM 721 N GLU A 52 5.968 -10.320 -7.185 1.00 0.00 N ATOM 722 CA GLU A 52 5.771 -11.417 -8.125 1.00 0.00 C ATOM 723 C GLU A 52 5.630 -10.887 -9.548 1.00 0.00 C ATOM 724 O GLU A 52 4.586 -11.045 -10.182 1.00 0.00 O ATOM 725 CB GLU A 52 4.529 -12.227 -7.743 1.00 0.00 C ATOM 726 CG GLU A 52 4.589 -13.681 -8.181 1.00 0.00 C ATOM 727 CD GLU A 52 3.276 -14.407 -7.967 1.00 0.00 C ATOM 728 OE1 GLU A 52 2.802 -14.449 -6.812 1.00 0.00 O ATOM 729 OE2 GLU A 52 2.721 -14.934 -8.954 1.00 0.00 O ATOM 0 H GLU A 52 5.172 -10.141 -6.573 1.00 0.00 H new ATOM 0 HA GLU A 52 6.645 -12.067 -8.081 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.399 -12.188 -6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.650 -11.759 -8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.859 -13.728 -9.236 1.00 0.00 H new ATOM 0 HG3 GLU A 52 5.377 -14.192 -7.627 1.00 0.00 H new ATOM 736 N GLY A 53 6.687 -10.250 -10.044 1.00 0.00 N ATOM 737 CA GLY A 53 6.663 -9.697 -11.388 1.00 0.00 C ATOM 738 C GLY A 53 5.415 -8.876 -11.657 1.00 0.00 C ATOM 739 O GLY A 53 4.965 -8.773 -12.797 1.00 0.00 O ATOM 0 H GLY A 53 7.561 -10.106 -9.539 1.00 0.00 H new ATOM 0 HA2 GLY A 53 7.544 -9.072 -11.536 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.723 -10.509 -12.113 1.00 0.00 H new ATOM 743 N THR A 54 4.857 -8.294 -10.600 1.00 0.00 N ATOM 744 CA THR A 54 3.652 -7.482 -10.722 1.00 0.00 C ATOM 745 C THR A 54 4.000 -6.037 -11.065 1.00 0.00 C ATOM 746 O THR A 54 5.141 -5.605 -10.900 1.00 0.00 O ATOM 747 CB THR A 54 2.847 -7.532 -9.424 1.00 0.00 C ATOM 748 OG1 THR A 54 2.805 -8.852 -8.912 1.00 0.00 O ATOM 749 CG2 THR A 54 1.419 -7.057 -9.586 1.00 0.00 C ATOM 0 H THR A 54 5.220 -8.370 -9.650 1.00 0.00 H new ATOM 0 HA THR A 54 3.048 -7.891 -11.532 1.00 0.00 H new ATOM 0 HB THR A 54 3.361 -6.858 -8.739 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.287 -8.864 -8.080 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.904 -7.118 -8.627 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.416 -6.024 -9.934 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.907 -7.686 -10.314 1.00 0.00 H new ATOM 757 N VAL A 55 3.007 -5.293 -11.541 1.00 0.00 N ATOM 758 CA VAL A 55 3.205 -3.897 -11.909 1.00 0.00 C ATOM 759 C VAL A 55 3.059 -2.983 -10.696 1.00 0.00 C ATOM 760 O VAL A 55 1.960 -2.800 -10.173 1.00 0.00 O ATOM 761 CB VAL A 55 2.207 -3.454 -12.995 1.00 0.00 C ATOM 762 CG1 VAL A 55 2.428 -4.243 -14.276 1.00 0.00 C ATOM 763 CG2 VAL A 55 0.774 -3.608 -12.503 1.00 0.00 C ATOM 0 H VAL A 55 2.056 -5.635 -11.681 1.00 0.00 H new ATOM 0 HA VAL A 55 4.218 -3.815 -12.303 1.00 0.00 H new ATOM 0 HB VAL A 55 2.378 -2.399 -13.211 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.714 -3.917 -15.032 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.442 -4.073 -14.637 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.286 -5.305 -14.078 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.085 -3.290 -13.285 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.585 -4.652 -12.255 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.626 -2.992 -11.616 1.00 0.00 H new ATOM 773 N LEU A 56 4.174 -2.412 -10.256 1.00 0.00 N ATOM 774 CA LEU A 56 4.170 -1.517 -9.106 1.00 0.00 C ATOM 775 C LEU A 56 5.059 -0.306 -9.360 1.00 0.00 C ATOM 776 O LEU A 56 5.810 0.121 -8.482 1.00 0.00 O ATOM 777 CB LEU A 56 4.641 -2.260 -7.853 1.00 0.00 C ATOM 778 CG LEU A 56 4.632 -1.428 -6.565 1.00 0.00 C ATOM 779 CD1 LEU A 56 3.677 -2.026 -5.544 1.00 0.00 C ATOM 780 CD2 LEU A 56 6.036 -1.322 -5.988 1.00 0.00 C ATOM 0 H LEU A 56 5.092 -2.553 -10.678 1.00 0.00 H new ATOM 0 HA LEU A 56 3.149 -1.169 -8.949 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.007 -3.134 -7.707 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.653 -2.626 -8.025 1.00 0.00 H new ATOM 0 HG LEU A 56 4.284 -0.424 -6.809 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.687 -1.420 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 56 2.668 -2.046 -5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.990 -3.042 -5.304 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.010 -0.728 -5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 56 6.413 -2.320 -5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 56 6.692 -0.842 -6.714 1.00 0.00 H new ATOM 792 N TRP A 57 4.973 0.243 -10.566 1.00 0.00 N ATOM 793 CA TRP A 57 5.774 1.403 -10.930 1.00 0.00 C ATOM 794 C TRP A 57 5.053 2.698 -10.572 1.00 0.00 C ATOM 795 O TRP A 57 5.682 3.668 -10.152 1.00 0.00 O ATOM 796 CB TRP A 57 6.110 1.381 -12.423 1.00 0.00 C ATOM 797 CG TRP A 57 7.376 0.642 -12.737 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.561 -0.282 -13.725 1.00 0.00 C ATOM 799 CD2 TRP A 57 8.633 0.757 -12.057 1.00 0.00 C ATOM 800 NE1 TRP A 57 8.854 -0.746 -13.703 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.532 -0.124 -12.687 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.087 1.522 -10.978 1.00 0.00 C ATOM 803 CZ2 TRP A 57 10.855 -0.263 -12.273 1.00 0.00 C ATOM 804 CZ3 TRP A 57 10.401 1.383 -10.567 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.271 0.497 -11.213 1.00 0.00 C ATOM 0 H TRP A 57 4.358 -0.096 -11.306 1.00 0.00 H new ATOM 0 HA TRP A 57 6.703 1.359 -10.362 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.285 0.921 -12.967 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.197 2.406 -12.783 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.801 -0.602 -14.423 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.246 -1.440 -14.339 1.00 0.00 H new ATOM 0 HE3 TRP A 57 8.424 2.209 -10.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.528 -0.946 -12.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 10.761 1.968 -9.734 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.291 0.411 -10.868 1.00 0.00 H new ATOM 816 N GLY A 58 3.731 2.711 -10.732 1.00 0.00 N ATOM 817 CA GLY A 58 2.972 3.903 -10.405 1.00 0.00 C ATOM 818 C GLY A 58 1.494 3.802 -10.756 1.00 0.00 C ATOM 819 O GLY A 58 1.125 3.807 -11.931 1.00 0.00 O ATOM 0 H GLY A 58 3.179 1.926 -11.078 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.070 4.104 -9.338 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.404 4.754 -10.931 1.00 0.00 H new ATOM 823 N ASP A 59 0.650 3.729 -9.728 1.00 0.00 N ATOM 824 CA ASP A 59 -0.797 3.647 -9.912 1.00 0.00 C ATOM 825 C ASP A 59 -1.425 5.046 -9.835 1.00 0.00 C ATOM 826 O ASP A 59 -1.127 5.905 -10.665 1.00 0.00 O ATOM 827 CB ASP A 59 -1.408 2.707 -8.868 1.00 0.00 C ATOM 828 CG ASP A 59 -0.913 1.282 -9.014 1.00 0.00 C ATOM 829 OD1 ASP A 59 0.316 1.071 -8.951 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.754 0.376 -9.190 1.00 0.00 O ATOM 0 H ASP A 59 0.947 3.725 -8.752 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.008 3.239 -10.901 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.167 3.072 -7.869 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -2.494 2.723 -8.960 1.00 0.00 H new ATOM 835 N SER A 60 -2.289 5.281 -8.844 1.00 0.00 N ATOM 836 CA SER A 60 -2.932 6.580 -8.687 1.00 0.00 C ATOM 837 C SER A 60 -2.252 7.395 -7.589 1.00 0.00 C ATOM 838 O SER A 60 -1.761 8.496 -7.834 1.00 0.00 O ATOM 839 CB SER A 60 -4.416 6.401 -8.363 1.00 0.00 C ATOM 840 OG SER A 60 -5.209 7.344 -9.062 1.00 0.00 O ATOM 0 H SER A 60 -2.556 4.590 -8.143 1.00 0.00 H new ATOM 0 HA SER A 60 -2.836 7.122 -9.628 1.00 0.00 H new ATOM 0 HB2 SER A 60 -4.730 5.391 -8.627 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.573 6.513 -7.290 1.00 0.00 H new ATOM 0 HG SER A 60 -6.153 7.207 -8.838 1.00 0.00 H new ATOM 846 N GLY A 61 -2.226 6.843 -6.379 1.00 0.00 N ATOM 847 CA GLY A 61 -1.602 7.530 -5.261 1.00 0.00 C ATOM 848 C GLY A 61 -0.100 7.645 -5.414 1.00 0.00 C ATOM 849 O GLY A 61 0.539 8.453 -4.742 1.00 0.00 O ATOM 0 H GLY A 61 -2.626 5.932 -6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -2.031 8.527 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.830 6.996 -4.338 1.00 0.00 H new ATOM 853 N THR A 62 0.464 6.833 -6.301 1.00 0.00 N ATOM 854 CA THR A 62 1.899 6.843 -6.540 1.00 0.00 C ATOM 855 C THR A 62 2.315 8.083 -7.323 1.00 0.00 C ATOM 856 O THR A 62 1.537 8.621 -8.112 1.00 0.00 O ATOM 857 CB THR A 62 2.310 5.588 -7.295 1.00 0.00 C ATOM 858 OG1 THR A 62 1.869 5.654 -8.638 1.00 0.00 O ATOM 859 CG2 THR A 62 1.750 4.325 -6.683 1.00 0.00 C ATOM 0 H THR A 62 -0.053 6.159 -6.866 1.00 0.00 H new ATOM 0 HA THR A 62 2.405 6.864 -5.575 1.00 0.00 H new ATOM 0 HB THR A 62 3.398 5.547 -7.240 1.00 0.00 H new ATOM 0 HG1 THR A 62 0.926 5.921 -8.660 1.00 0.00 H new ATOM 0 HG21 THR A 62 2.077 3.463 -7.264 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.107 4.228 -5.658 1.00 0.00 H new ATOM 0 HG23 THR A 62 0.661 4.372 -6.685 1.00 0.00 H new ATOM 867 N GLY A 63 3.544 8.532 -7.100 1.00 0.00 N ATOM 868 CA GLY A 63 4.042 9.707 -7.788 1.00 0.00 C ATOM 869 C GLY A 63 4.085 10.923 -6.883 1.00 0.00 C ATOM 870 O GLY A 63 5.141 11.265 -6.351 1.00 0.00 O ATOM 0 H GLY A 63 4.206 8.102 -6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.042 9.505 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.408 9.919 -8.649 1.00 0.00 H new ATOM 874 N PRO A 64 2.942 11.601 -6.684 1.00 0.00 N ATOM 875 CA PRO A 64 2.857 12.782 -5.832 1.00 0.00 C ATOM 876 C PRO A 64 2.548 12.430 -4.379 1.00 0.00 C ATOM 877 O PRO A 64 1.829 13.158 -3.694 1.00 0.00 O ATOM 878 CB PRO A 64 1.690 13.538 -6.455 1.00 0.00 C ATOM 879 CG PRO A 64 0.768 12.463 -6.927 1.00 0.00 C ATOM 880 CD PRO A 64 1.631 11.271 -7.274 1.00 0.00 C ATOM 0 HA PRO A 64 3.792 13.341 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 64 1.204 14.189 -5.728 1.00 0.00 H new ATOM 0 HB3 PRO A 64 2.020 14.170 -7.279 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.046 12.205 -6.153 1.00 0.00 H new ATOM 0 HG3 PRO A 64 0.199 12.795 -7.796 1.00 0.00 H new ATOM 0 HD2 PRO A 64 1.226 10.349 -6.857 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.702 11.129 -8.352 1.00 0.00 H new ATOM 888 N CYS A 65 3.097 11.313 -3.913 1.00 0.00 N ATOM 889 CA CYS A 65 2.877 10.874 -2.537 1.00 0.00 C ATOM 890 C CYS A 65 3.828 11.599 -1.594 1.00 0.00 C ATOM 891 O CYS A 65 3.468 12.613 -0.996 1.00 0.00 O ATOM 892 CB CYS A 65 3.043 9.348 -2.382 1.00 0.00 C ATOM 893 SG CYS A 65 3.339 8.432 -3.929 1.00 0.00 S ATOM 0 H CYS A 65 3.695 10.697 -4.464 1.00 0.00 H new ATOM 0 HA CYS A 65 1.848 11.122 -2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 65 3.874 9.157 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 65 2.146 8.948 -1.909 1.00 0.00 H new ATOM 898 N ARG A 66 5.046 11.083 -1.466 1.00 0.00 N ATOM 899 CA ARG A 66 6.036 11.708 -0.593 1.00 0.00 C ATOM 900 C ARG A 66 6.953 12.635 -1.382 1.00 0.00 C ATOM 901 O ARG A 66 6.889 12.693 -2.609 1.00 0.00 O ATOM 902 CB ARG A 66 6.865 10.658 0.153 1.00 0.00 C ATOM 903 CG ARG A 66 7.204 9.423 -0.665 1.00 0.00 C ATOM 904 CD ARG A 66 8.640 9.471 -1.164 1.00 0.00 C ATOM 905 NE ARG A 66 8.905 10.654 -1.983 1.00 0.00 N ATOM 906 CZ ARG A 66 8.648 10.730 -3.288 1.00 0.00 C ATOM 907 NH1 ARG A 66 8.106 9.703 -3.929 1.00 0.00 N ATOM 908 NH2 ARG A 66 8.932 11.840 -3.955 1.00 0.00 N ATOM 0 H ARG A 66 5.370 10.245 -1.948 1.00 0.00 H new ATOM 0 HA ARG A 66 5.491 12.300 0.143 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.793 11.120 0.491 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.319 10.349 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.057 8.530 -0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.524 9.347 -1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.319 9.463 -0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.850 8.574 -1.747 1.00 0.00 H new ATOM 0 HE ARG A 66 9.311 11.471 -1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.883 8.846 -3.423 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.913 9.770 -4.928 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.347 12.635 -3.469 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.736 11.899 -4.954 1.00 0.00 H new ATOM 922 N SER A 67 7.803 13.365 -0.666 1.00 0.00 N ATOM 923 CA SER A 67 8.732 14.297 -1.296 1.00 0.00 C ATOM 924 C SER A 67 10.153 14.073 -0.790 1.00 0.00 C ATOM 925 O SER A 67 11.099 14.559 -1.447 1.00 0.00 O ATOM 926 CB SER A 67 8.303 15.739 -1.024 1.00 0.00 C ATOM 927 OG SER A 67 7.682 15.856 0.244 1.00 0.00 O ATOM 928 OXT SER A 67 10.311 13.417 0.261 1.00 0.00 O ATOM 0 H SER A 67 7.868 13.329 0.351 1.00 0.00 H new ATOM 0 HA SER A 67 8.715 14.117 -2.371 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.172 16.395 -1.068 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.614 16.070 -1.802 1.00 0.00 H new ATOM 0 HG SER A 67 7.419 16.788 0.395 1.00 0.00 H new