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 22 ASN : amide:sc= -4.64 K(o=-5.9,f=-13!) USER MOD Set 1.2: A 24 THR OG1 : rot -133:sc= -1.23 USER MOD Set 2.1: A 16 SER OG : rot -140:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -0.728 K(o=-0.73,f=-2.1) USER MOD Single : A 1 ARG N :NH3+ 164:sc= 0 (180deg=-0.282) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -112:sc= 1.36! USER MOD Single : A 9 ASN : amide:sc= -0.0361 K(o=-0.036,f=-0.61) USER MOD Single : A 12 LYS NZ :NH3+ -109:sc= -1.92 (180deg=-4.47!) USER MOD Single : A 26 ASN : amide:sc=-0.00136 K(o=-0.0014,f=-0.87) USER MOD Single : A 27 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=-0.26) 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 177:sc= 1.05 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -155:sc= 0.569! USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -94:sc= -2.23 USER MOD Single : A 46 TYR OH : rot 180:sc= -4.85! USER MOD Single : A 49 HIS : no HD1:sc= -0.12 X(o=-0.12,f=-0.54) USER MOD Single : A 54 THR OG1 : rot -8:sc= -1.21 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -130:sc= -2.76! USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.109 -13.350 -2.667 1.00 0.00 N ATOM 2 CA ARG A 1 8.210 -12.052 -3.384 1.00 0.00 C ATOM 3 C ARG A 1 7.522 -10.937 -2.603 1.00 0.00 C ATOM 4 O ARG A 1 6.563 -10.330 -3.079 1.00 0.00 O ATOM 5 CB ARG A 1 7.568 -12.208 -4.765 1.00 0.00 C ATOM 6 CG ARG A 1 6.219 -12.908 -4.735 1.00 0.00 C ATOM 7 CD ARG A 1 5.342 -12.480 -5.900 1.00 0.00 C ATOM 8 NE ARG A 1 4.286 -13.451 -6.176 1.00 0.00 N ATOM 9 CZ ARG A 1 3.189 -13.176 -6.877 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.999 -11.961 -7.376 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.280 -14.120 -7.081 1.00 0.00 N ATOM 0 H1 ARG A 1 8.334 -14.126 -3.321 1.00 0.00 H new ATOM 0 H2 ARG A 1 8.780 -13.361 -1.873 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.142 -13.472 -2.305 1.00 0.00 H new ATOM 0 HA ARG A 1 9.260 -11.779 -3.487 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.446 -11.222 -5.213 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.245 -12.769 -5.409 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.367 -13.987 -4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.713 -12.684 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 1 4.895 -11.511 -5.680 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.958 -12.352 -6.790 1.00 0.00 H new ATOM 0 HE ARG A 1 4.396 -14.396 -5.809 1.00 0.00 H new ATOM 0 HH11 ARG A 1 3.696 -11.232 -7.223 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.156 -11.756 -7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.422 -15.056 -6.701 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.439 -13.910 -7.618 1.00 0.00 H new ATOM 27 N ASP A 2 8.021 -10.671 -1.398 1.00 0.00 N ATOM 28 CA ASP A 2 7.456 -9.626 -0.549 1.00 0.00 C ATOM 29 C ASP A 2 7.406 -8.293 -1.287 1.00 0.00 C ATOM 30 O ASP A 2 7.990 -8.147 -2.361 1.00 0.00 O ATOM 31 CB ASP A 2 8.278 -9.474 0.734 1.00 0.00 C ATOM 32 CG ASP A 2 9.772 -9.510 0.475 1.00 0.00 C ATOM 33 OD1 ASP A 2 10.330 -8.470 0.068 1.00 0.00 O ATOM 34 OD2 ASP A 2 10.382 -10.581 0.678 1.00 0.00 O ATOM 0 H ASP A 2 8.814 -11.164 -0.988 1.00 0.00 H new ATOM 0 HA ASP A 2 6.439 -9.920 -0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.019 -8.532 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.014 -10.272 1.428 1.00 0.00 H new ATOM 39 N GLY A 3 6.707 -7.324 -0.707 1.00 0.00 N ATOM 40 CA GLY A 3 6.599 -6.020 -1.328 1.00 0.00 C ATOM 41 C GLY A 3 7.067 -4.906 -0.419 1.00 0.00 C ATOM 42 O GLY A 3 6.278 -4.044 -0.021 1.00 0.00 O ATOM 0 H GLY A 3 6.214 -7.419 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.188 -6.008 -2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.562 -5.841 -1.613 1.00 0.00 H new ATOM 46 N TYR A 4 8.356 -4.928 -0.093 1.00 0.00 N ATOM 47 CA TYR A 4 8.950 -3.918 0.770 1.00 0.00 C ATOM 48 C TYR A 4 10.140 -3.210 0.098 1.00 0.00 C ATOM 49 O TYR A 4 10.913 -2.539 0.780 1.00 0.00 O ATOM 50 CB TYR A 4 9.422 -4.567 2.075 1.00 0.00 C ATOM 51 CG TYR A 4 9.236 -3.706 3.307 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.343 -2.323 3.242 1.00 0.00 C ATOM 53 CD2 TYR A 4 8.961 -4.285 4.540 1.00 0.00 C ATOM 54 CE1 TYR A 4 9.180 -1.541 4.371 1.00 0.00 C ATOM 55 CE2 TYR A 4 8.798 -3.509 5.673 1.00 0.00 C ATOM 56 CZ TYR A 4 8.909 -2.139 5.583 1.00 0.00 C ATOM 57 OH TYR A 4 8.747 -1.363 6.708 1.00 0.00 O ATOM 0 H TYR A 4 9.011 -5.640 -0.417 1.00 0.00 H new ATOM 0 HA TYR A 4 8.184 -3.169 0.972 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.882 -5.503 2.217 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.478 -4.819 1.979 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.557 -1.851 2.295 1.00 0.00 H new ATOM 0 HD2 TYR A 4 8.873 -5.359 4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 4 9.265 -0.466 4.303 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.585 -3.975 6.624 1.00 0.00 H new ATOM 0 HH TYR A 4 8.560 -1.939 7.479 1.00 0.00 H new ATOM 67 N PRO A 5 10.322 -3.331 -1.241 1.00 0.00 N ATOM 68 CA PRO A 5 11.434 -2.668 -1.932 1.00 0.00 C ATOM 69 C PRO A 5 11.179 -1.176 -2.097 1.00 0.00 C ATOM 70 O PRO A 5 12.111 -0.382 -2.225 1.00 0.00 O ATOM 71 CB PRO A 5 11.459 -3.356 -3.294 1.00 0.00 C ATOM 72 CG PRO A 5 10.041 -3.732 -3.535 1.00 0.00 C ATOM 73 CD PRO A 5 9.481 -4.096 -2.187 1.00 0.00 C ATOM 0 HA PRO A 5 12.373 -2.748 -1.384 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.832 -2.689 -4.071 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.108 -4.232 -3.287 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.487 -2.905 -3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.971 -4.571 -4.228 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.430 -3.820 -2.102 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.545 -5.168 -2.003 1.00 0.00 H new ATOM 81 N LEU A 6 9.900 -0.807 -2.094 1.00 0.00 N ATOM 82 CA LEU A 6 9.479 0.583 -2.239 1.00 0.00 C ATOM 83 C LEU A 6 10.214 1.298 -3.372 1.00 0.00 C ATOM 84 O LEU A 6 10.277 2.524 -3.386 1.00 0.00 O ATOM 85 CB LEU A 6 9.674 1.347 -0.922 1.00 0.00 C ATOM 86 CG LEU A 6 11.123 1.526 -0.455 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.266 2.804 0.360 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.575 0.321 0.362 1.00 0.00 C ATOM 0 H LEU A 6 9.127 -1.464 -1.991 1.00 0.00 H new ATOM 0 HA LEU A 6 8.419 0.567 -2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.223 2.334 -1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.123 0.827 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 6 11.760 1.604 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.301 2.915 0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.983 3.660 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.616 2.753 1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.606 0.466 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.933 0.213 1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.510 -0.579 -0.250 1.00 0.00 H new ATOM 100 N ALA A 7 10.749 0.529 -4.325 1.00 0.00 N ATOM 101 CA ALA A 7 11.469 1.089 -5.475 1.00 0.00 C ATOM 102 C ALA A 7 12.176 2.404 -5.131 1.00 0.00 C ATOM 103 O ALA A 7 13.311 2.405 -4.653 1.00 0.00 O ATOM 104 CB ALA A 7 10.513 1.279 -6.644 1.00 0.00 C ATOM 0 H ALA A 7 10.697 -0.490 -4.323 1.00 0.00 H new ATOM 0 HA ALA A 7 12.245 0.378 -5.758 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.055 1.695 -7.493 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.084 0.317 -6.923 1.00 0.00 H new ATOM 0 HB3 ALA A 7 9.714 1.962 -6.354 1.00 0.00 H new ATOM 110 N SER A 8 11.492 3.517 -5.375 1.00 0.00 N ATOM 111 CA SER A 8 12.038 4.840 -5.094 1.00 0.00 C ATOM 112 C SER A 8 11.708 5.256 -3.652 1.00 0.00 C ATOM 113 O SER A 8 11.544 4.403 -2.782 1.00 0.00 O ATOM 114 CB SER A 8 11.487 5.846 -6.117 1.00 0.00 C ATOM 115 OG SER A 8 11.747 7.185 -5.728 1.00 0.00 O ATOM 0 H SER A 8 10.552 3.528 -5.770 1.00 0.00 H new ATOM 0 HA SER A 8 13.124 4.819 -5.186 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.936 5.657 -7.092 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.412 5.701 -6.227 1.00 0.00 H new ATOM 0 HG SER A 8 10.903 7.630 -5.502 1.00 0.00 H new ATOM 121 N ASN A 9 11.618 6.559 -3.393 1.00 0.00 N ATOM 122 CA ASN A 9 11.310 7.051 -2.051 1.00 0.00 C ATOM 123 C ASN A 9 9.942 6.568 -1.588 1.00 0.00 C ATOM 124 O ASN A 9 8.954 7.294 -1.700 1.00 0.00 O ATOM 125 CB ASN A 9 11.350 8.586 -2.019 1.00 0.00 C ATOM 126 CG ASN A 9 12.481 9.118 -1.160 1.00 0.00 C ATOM 127 OD1 ASN A 9 12.257 9.897 -0.234 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.703 8.699 -1.467 1.00 0.00 N ATOM 0 H ASN A 9 11.753 7.290 -4.091 1.00 0.00 H new ATOM 0 HA ASN A 9 12.066 6.656 -1.373 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.460 8.965 -3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 9 10.401 8.963 -1.639 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.504 9.024 -0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.840 8.052 -2.244 1.00 0.00 H new ATOM 135 N GLY A 10 9.889 5.346 -1.058 1.00 0.00 N ATOM 136 CA GLY A 10 8.628 4.796 -0.579 1.00 0.00 C ATOM 137 C GLY A 10 7.461 5.187 -1.460 1.00 0.00 C ATOM 138 O GLY A 10 6.373 5.487 -0.971 1.00 0.00 O ATOM 0 H GLY A 10 10.694 4.728 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.701 3.709 -0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.445 5.143 0.438 1.00 0.00 H new ATOM 142 N CYS A 11 7.700 5.191 -2.764 1.00 0.00 N ATOM 143 CA CYS A 11 6.675 5.557 -3.732 1.00 0.00 C ATOM 144 C CYS A 11 5.988 4.303 -4.270 1.00 0.00 C ATOM 145 O CYS A 11 6.171 3.925 -5.427 1.00 0.00 O ATOM 146 CB CYS A 11 7.286 6.368 -4.890 1.00 0.00 C ATOM 147 SG CYS A 11 8.981 6.979 -4.586 1.00 0.00 S ATOM 0 H CYS A 11 8.599 4.944 -3.178 1.00 0.00 H new ATOM 0 HA CYS A 11 5.933 6.179 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.294 5.747 -5.786 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.640 7.220 -5.099 1.00 0.00 H new ATOM 152 N LYS A 12 5.208 3.654 -3.411 1.00 0.00 N ATOM 153 CA LYS A 12 4.503 2.432 -3.782 1.00 0.00 C ATOM 154 C LYS A 12 3.114 2.740 -4.355 1.00 0.00 C ATOM 155 O LYS A 12 2.966 3.646 -5.176 1.00 0.00 O ATOM 156 CB LYS A 12 4.401 1.514 -2.564 1.00 0.00 C ATOM 157 CG LYS A 12 5.723 1.315 -1.839 1.00 0.00 C ATOM 158 CD LYS A 12 6.028 -0.158 -1.626 1.00 0.00 C ATOM 159 CE LYS A 12 6.095 -0.910 -2.945 1.00 0.00 C ATOM 160 NZ LYS A 12 7.068 -2.035 -2.895 1.00 0.00 N ATOM 0 H LYS A 12 5.048 3.955 -2.450 1.00 0.00 H new ATOM 0 HA LYS A 12 5.068 1.926 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.673 1.929 -1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.021 0.543 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.527 1.774 -2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.690 1.823 -0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.976 -0.262 -1.099 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.260 -0.601 -0.992 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.106 -1.296 -3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.377 -0.221 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.898 -1.802 -3.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.367 -2.192 -1.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.620 -2.898 -3.262 1.00 0.00 H new ATOM 174 N PHE A 13 2.098 1.982 -3.930 1.00 0.00 N ATOM 175 CA PHE A 13 0.739 2.184 -4.416 1.00 0.00 C ATOM 176 C PHE A 13 0.027 3.267 -3.606 1.00 0.00 C ATOM 177 O PHE A 13 0.674 4.114 -2.993 1.00 0.00 O ATOM 178 CB PHE A 13 -0.047 0.868 -4.354 1.00 0.00 C ATOM 179 CG PHE A 13 0.751 -0.334 -4.773 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.554 -0.291 -5.901 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.698 -1.507 -4.036 1.00 0.00 C ATOM 182 CE1 PHE A 13 2.289 -1.396 -6.288 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.431 -2.614 -4.418 1.00 0.00 C ATOM 184 CZ PHE A 13 2.227 -2.559 -5.545 1.00 0.00 C ATOM 0 H PHE A 13 2.196 1.226 -3.252 1.00 0.00 H new ATOM 0 HA PHE A 13 0.791 2.514 -5.453 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.406 0.717 -3.336 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.926 0.950 -4.993 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.606 0.616 -6.485 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.077 -1.556 -3.154 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.911 -1.350 -7.170 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.381 -3.522 -3.835 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.800 -3.424 -5.845 1.00 0.00 H new ATOM 194 N GLY A 14 -1.303 3.247 -3.620 1.00 0.00 N ATOM 195 CA GLY A 14 -2.068 4.249 -2.896 1.00 0.00 C ATOM 196 C GLY A 14 -1.839 4.221 -1.394 1.00 0.00 C ATOM 197 O GLY A 14 -0.703 4.117 -0.933 1.00 0.00 O ATOM 0 H GLY A 14 -1.864 2.557 -4.119 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.809 5.237 -3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.129 4.099 -3.096 1.00 0.00 H new ATOM 201 N CYS A 15 -2.930 4.330 -0.636 1.00 0.00 N ATOM 202 CA CYS A 15 -2.873 4.329 0.828 1.00 0.00 C ATOM 203 C CYS A 15 -2.350 5.657 1.359 1.00 0.00 C ATOM 204 O CYS A 15 -1.719 5.710 2.416 1.00 0.00 O ATOM 205 CB CYS A 15 -1.993 3.195 1.338 1.00 0.00 C ATOM 206 SG CYS A 15 -2.154 2.878 3.128 1.00 0.00 S ATOM 0 H CYS A 15 -3.873 4.421 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.890 4.181 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.241 2.284 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.952 3.427 1.113 1.00 0.00 H new ATOM 211 N SER A 16 -2.621 6.726 0.622 1.00 0.00 N ATOM 212 CA SER A 16 -2.187 8.069 1.011 1.00 0.00 C ATOM 213 C SER A 16 -2.444 8.328 2.496 1.00 0.00 C ATOM 214 O SER A 16 -1.734 9.108 3.131 1.00 0.00 O ATOM 215 CB SER A 16 -2.914 9.121 0.171 1.00 0.00 C ATOM 216 OG SER A 16 -2.455 9.109 -1.170 1.00 0.00 O ATOM 0 H SER A 16 -3.142 6.692 -0.254 1.00 0.00 H new ATOM 0 HA SER A 16 -1.114 8.138 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.987 8.931 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.757 10.109 0.604 1.00 0.00 H new ATOM 0 HG SER A 16 -2.383 10.029 -1.499 1.00 0.00 H new ATOM 222 N GLY A 17 -3.465 7.673 3.042 1.00 0.00 N ATOM 223 CA GLY A 17 -3.796 7.850 4.445 1.00 0.00 C ATOM 224 C GLY A 17 -4.573 9.127 4.689 1.00 0.00 C ATOM 225 O GLY A 17 -5.792 9.162 4.522 1.00 0.00 O ATOM 0 H GLY A 17 -4.069 7.023 2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.382 6.998 4.789 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.879 7.865 5.034 1.00 0.00 H new ATOM 229 N LEU A 18 -3.865 10.183 5.073 1.00 0.00 N ATOM 230 CA LEU A 18 -4.494 11.474 5.326 1.00 0.00 C ATOM 231 C LEU A 18 -4.950 12.096 4.009 1.00 0.00 C ATOM 232 O LEU A 18 -4.414 13.111 3.566 1.00 0.00 O ATOM 233 CB LEU A 18 -3.518 12.408 6.045 1.00 0.00 C ATOM 234 CG LEU A 18 -2.203 12.667 5.303 1.00 0.00 C ATOM 235 CD1 LEU A 18 -1.741 14.102 5.519 1.00 0.00 C ATOM 236 CD2 LEU A 18 -1.128 11.684 5.752 1.00 0.00 C ATOM 0 H LEU A 18 -2.855 10.171 5.216 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.364 11.324 5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.014 13.363 6.219 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.288 11.986 7.023 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.377 12.518 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.806 14.267 4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.500 14.789 5.144 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.587 14.278 6.584 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.202 11.886 5.213 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.956 11.797 6.822 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.456 10.666 5.542 1.00 0.00 H new ATOM 248 N GLY A 19 -5.934 11.461 3.381 1.00 0.00 N ATOM 249 CA GLY A 19 -6.442 11.938 2.109 1.00 0.00 C ATOM 250 C GLY A 19 -6.172 10.943 0.999 1.00 0.00 C ATOM 251 O GLY A 19 -5.232 11.109 0.222 1.00 0.00 O ATOM 0 H GLY A 19 -6.391 10.620 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.514 12.116 2.187 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.977 12.893 1.865 1.00 0.00 H new ATOM 255 N GLU A 20 -6.988 9.893 0.943 1.00 0.00 N ATOM 256 CA GLU A 20 -6.829 8.842 -0.058 1.00 0.00 C ATOM 257 C GLU A 20 -6.828 9.397 -1.478 1.00 0.00 C ATOM 258 O GLU A 20 -7.851 9.385 -2.163 1.00 0.00 O ATOM 259 CB GLU A 20 -7.938 7.804 0.082 1.00 0.00 C ATOM 260 CG GLU A 20 -8.123 7.294 1.501 1.00 0.00 C ATOM 261 CD GLU A 20 -8.659 5.876 1.546 1.00 0.00 C ATOM 262 OE1 GLU A 20 -8.065 4.996 0.887 1.00 0.00 O ATOM 263 OE2 GLU A 20 -9.673 5.645 2.239 1.00 0.00 O ATOM 0 H GLU A 20 -7.769 9.748 1.582 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.861 8.374 0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.876 8.239 -0.263 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.718 6.960 -0.572 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.168 7.334 2.025 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.807 7.954 2.034 1.00 0.00 H new ATOM 270 N ASN A 21 -5.667 9.859 -1.918 1.00 0.00 N ATOM 271 CA ASN A 21 -5.515 10.395 -3.267 1.00 0.00 C ATOM 272 C ASN A 21 -5.311 9.269 -4.278 1.00 0.00 C ATOM 273 O ASN A 21 -5.174 9.514 -5.477 1.00 0.00 O ATOM 274 CB ASN A 21 -4.340 11.372 -3.325 1.00 0.00 C ATOM 275 CG ASN A 21 -4.366 12.377 -2.191 1.00 0.00 C ATOM 276 OD1 ASN A 21 -3.471 12.401 -1.347 1.00 0.00 O ATOM 277 ND2 ASN A 21 -5.396 13.216 -2.167 1.00 0.00 N ATOM 0 H ASN A 21 -4.813 9.874 -1.361 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.430 10.929 -3.524 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.405 10.813 -3.290 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.359 11.902 -4.277 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.467 13.916 -1.428 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.116 13.160 -2.887 1.00 0.00 H new ATOM 284 N ASN A 22 -5.285 8.036 -3.783 1.00 0.00 N ATOM 285 CA ASN A 22 -5.091 6.866 -4.629 1.00 0.00 C ATOM 286 C ASN A 22 -5.739 5.634 -3.998 1.00 0.00 C ATOM 287 O ASN A 22 -5.143 4.982 -3.141 1.00 0.00 O ATOM 288 CB ASN A 22 -3.598 6.615 -4.840 1.00 0.00 C ATOM 289 CG ASN A 22 -3.332 5.547 -5.883 1.00 0.00 C ATOM 290 OD1 ASN A 22 -2.722 4.518 -5.592 1.00 0.00 O ATOM 291 ND2 ASN A 22 -3.790 5.788 -7.106 1.00 0.00 N ATOM 0 H ASN A 22 -5.397 7.821 -2.792 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.564 7.054 -5.593 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.116 7.544 -5.144 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.146 6.316 -3.894 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.641 5.106 -7.850 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.290 6.655 -7.302 1.00 0.00 H new ATOM 298 N PRO A 23 -6.975 5.299 -4.409 1.00 0.00 N ATOM 299 CA PRO A 23 -7.706 4.150 -3.881 1.00 0.00 C ATOM 300 C PRO A 23 -7.342 2.844 -4.585 1.00 0.00 C ATOM 301 O PRO A 23 -8.049 1.844 -4.458 1.00 0.00 O ATOM 302 CB PRO A 23 -9.179 4.505 -4.149 1.00 0.00 C ATOM 303 CG PRO A 23 -9.175 5.789 -4.928 1.00 0.00 C ATOM 304 CD PRO A 23 -7.769 6.011 -5.410 1.00 0.00 C ATOM 0 HA PRO A 23 -7.475 3.979 -2.830 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.673 3.712 -4.711 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.726 4.621 -3.213 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.866 5.731 -5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.503 6.619 -4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.615 5.609 -6.411 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.516 7.071 -5.450 1.00 0.00 H new ATOM 312 N THR A 24 -6.241 2.857 -5.331 1.00 0.00 N ATOM 313 CA THR A 24 -5.797 1.673 -6.058 1.00 0.00 C ATOM 314 C THR A 24 -5.200 0.631 -5.113 1.00 0.00 C ATOM 315 O THR A 24 -5.521 -0.552 -5.208 1.00 0.00 O ATOM 316 CB THR A 24 -4.771 2.061 -7.126 1.00 0.00 C ATOM 317 OG1 THR A 24 -4.800 3.456 -7.365 1.00 0.00 O ATOM 318 CG2 THR A 24 -4.997 1.366 -8.451 1.00 0.00 C ATOM 0 H THR A 24 -5.641 3.674 -5.448 1.00 0.00 H new ATOM 0 HA THR A 24 -6.669 1.231 -6.541 1.00 0.00 H new ATOM 0 HB THR A 24 -3.806 1.748 -6.728 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.814 3.622 -8.331 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.236 1.685 -9.163 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.934 0.287 -8.311 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.984 1.625 -8.834 1.00 0.00 H new ATOM 326 N CYS A 25 -4.331 1.075 -4.205 1.00 0.00 N ATOM 327 CA CYS A 25 -3.684 0.174 -3.245 1.00 0.00 C ATOM 328 C CYS A 25 -4.677 -0.847 -2.687 1.00 0.00 C ATOM 329 O CYS A 25 -4.324 -2.004 -2.452 1.00 0.00 O ATOM 330 CB CYS A 25 -3.047 0.987 -2.105 1.00 0.00 C ATOM 331 SG CYS A 25 -2.937 0.119 -0.500 1.00 0.00 S ATOM 0 H CYS A 25 -4.057 2.053 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.901 -0.376 -3.768 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.043 1.285 -2.409 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.623 1.902 -1.967 1.00 0.00 H new ATOM 336 N ASN A 26 -5.915 -0.414 -2.480 1.00 0.00 N ATOM 337 CA ASN A 26 -6.953 -1.291 -1.952 1.00 0.00 C ATOM 338 C ASN A 26 -7.146 -2.513 -2.846 1.00 0.00 C ATOM 339 O ASN A 26 -6.857 -3.641 -2.446 1.00 0.00 O ATOM 340 CB ASN A 26 -8.272 -0.530 -1.815 1.00 0.00 C ATOM 341 CG ASN A 26 -8.174 0.629 -0.843 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.291 0.661 0.015 1.00 0.00 O ATOM 343 ND2 ASN A 26 -9.081 1.589 -0.972 1.00 0.00 N ATOM 0 H ASN A 26 -6.225 0.539 -2.670 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.635 -1.634 -0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.575 -0.156 -2.793 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.051 -1.216 -1.481 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.064 2.394 -0.346 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.795 1.522 -1.697 1.00 0.00 H new ATOM 350 N HIS A 27 -7.640 -2.281 -4.058 1.00 0.00 N ATOM 351 CA HIS A 27 -7.877 -3.361 -5.008 1.00 0.00 C ATOM 352 C HIS A 27 -6.565 -3.913 -5.560 1.00 0.00 C ATOM 353 O HIS A 27 -6.409 -5.124 -5.711 1.00 0.00 O ATOM 354 CB HIS A 27 -8.757 -2.869 -6.158 1.00 0.00 C ATOM 355 CG HIS A 27 -10.206 -2.754 -5.797 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.652 -2.625 -4.499 1.00 0.00 N ATOM 357 CD2 HIS A 27 -11.316 -2.749 -6.576 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.971 -2.547 -4.494 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.397 -2.618 -5.741 1.00 0.00 N ATOM 0 H HIS A 27 -7.884 -1.354 -4.405 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.389 -4.165 -4.479 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.396 -1.896 -6.490 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.654 -3.552 -7.001 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.344 -2.833 -7.652 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.594 -2.443 -3.618 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.373 -2.581 -6.037 1.00 0.00 H new ATOM 368 N VAL A 28 -5.628 -3.018 -5.865 1.00 0.00 N ATOM 369 CA VAL A 28 -4.328 -3.411 -6.411 1.00 0.00 C ATOM 370 C VAL A 28 -3.750 -4.619 -5.675 1.00 0.00 C ATOM 371 O VAL A 28 -3.588 -5.692 -6.258 1.00 0.00 O ATOM 372 CB VAL A 28 -3.316 -2.243 -6.356 1.00 0.00 C ATOM 373 CG1 VAL A 28 -1.931 -2.702 -6.795 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.792 -1.089 -7.223 1.00 0.00 C ATOM 0 H VAL A 28 -5.744 -2.012 -5.743 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.497 -3.684 -7.453 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.248 -1.900 -5.324 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.237 -1.862 -6.748 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.585 -3.497 -6.134 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.979 -3.076 -7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.069 -0.275 -7.174 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.890 -1.426 -8.255 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.759 -0.738 -6.863 1.00 0.00 H new ATOM 384 N CYS A 29 -3.433 -4.439 -4.398 1.00 0.00 N ATOM 385 CA CYS A 29 -2.867 -5.518 -3.596 1.00 0.00 C ATOM 386 C CYS A 29 -3.903 -6.603 -3.318 1.00 0.00 C ATOM 387 O CYS A 29 -3.574 -7.785 -3.276 1.00 0.00 O ATOM 388 CB CYS A 29 -2.320 -4.973 -2.276 1.00 0.00 C ATOM 389 SG CYS A 29 -1.350 -6.185 -1.319 1.00 0.00 S ATOM 0 H CYS A 29 -3.558 -3.559 -3.897 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.051 -5.961 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.694 -4.105 -2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.153 -4.626 -1.665 1.00 0.00 H new ATOM 394 N GLU A 30 -5.153 -6.194 -3.121 1.00 0.00 N ATOM 395 CA GLU A 30 -6.232 -7.138 -2.833 1.00 0.00 C ATOM 396 C GLU A 30 -6.730 -7.854 -4.092 1.00 0.00 C ATOM 397 O GLU A 30 -7.722 -8.582 -4.040 1.00 0.00 O ATOM 398 CB GLU A 30 -7.396 -6.406 -2.159 1.00 0.00 C ATOM 399 CG GLU A 30 -8.557 -7.315 -1.788 1.00 0.00 C ATOM 400 CD GLU A 30 -9.297 -6.840 -0.553 1.00 0.00 C ATOM 401 OE1 GLU A 30 -8.629 -6.432 0.420 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.546 -6.878 -0.559 1.00 0.00 O ATOM 0 H GLU A 30 -5.445 -5.217 -3.155 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.830 -7.898 -2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.031 -5.912 -1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.757 -5.624 -2.827 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.253 -7.370 -2.625 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.183 -8.325 -1.617 1.00 0.00 H new ATOM 409 N LYS A 31 -6.053 -7.653 -5.219 1.00 0.00 N ATOM 410 CA LYS A 31 -6.459 -8.294 -6.467 1.00 0.00 C ATOM 411 C LYS A 31 -5.341 -9.158 -7.045 1.00 0.00 C ATOM 412 O LYS A 31 -5.445 -10.384 -7.075 1.00 0.00 O ATOM 413 CB LYS A 31 -6.881 -7.242 -7.493 1.00 0.00 C ATOM 414 CG LYS A 31 -8.270 -6.674 -7.246 1.00 0.00 C ATOM 415 CD LYS A 31 -9.150 -6.786 -8.482 1.00 0.00 C ATOM 416 CE LYS A 31 -9.312 -8.232 -8.924 1.00 0.00 C ATOM 417 NZ LYS A 31 -8.825 -8.445 -10.315 1.00 0.00 N ATOM 0 H LYS A 31 -5.228 -7.057 -5.295 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.306 -8.941 -6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.157 -6.427 -7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.850 -7.685 -8.489 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.738 -7.204 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.189 -5.628 -6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -10.130 -6.357 -8.272 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.714 -6.203 -9.294 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.763 -8.883 -8.244 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -10.362 -8.516 -8.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.953 -9.443 -10.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -9.365 -7.842 -10.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.816 -8.199 -10.371 1.00 0.00 H new ATOM 431 N LYS A 32 -4.283 -8.510 -7.518 1.00 0.00 N ATOM 432 CA LYS A 32 -3.155 -9.218 -8.116 1.00 0.00 C ATOM 433 C LYS A 32 -2.137 -9.641 -7.064 1.00 0.00 C ATOM 434 O LYS A 32 -1.483 -10.673 -7.205 1.00 0.00 O ATOM 435 CB LYS A 32 -2.479 -8.331 -9.158 1.00 0.00 C ATOM 436 CG LYS A 32 -2.011 -7.001 -8.592 1.00 0.00 C ATOM 437 CD LYS A 32 -2.775 -5.833 -9.197 1.00 0.00 C ATOM 438 CE LYS A 32 -2.604 -5.772 -10.706 1.00 0.00 C ATOM 439 NZ LYS A 32 -3.910 -5.640 -11.408 1.00 0.00 N ATOM 0 H LYS A 32 -4.182 -7.495 -7.500 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.541 -10.119 -8.593 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.625 -8.861 -9.579 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.175 -8.147 -9.977 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.141 -7.000 -7.510 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.945 -6.878 -8.785 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.834 -5.925 -8.954 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.426 -4.901 -8.753 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.966 -4.927 -10.965 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.096 -6.673 -11.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.750 -5.602 -12.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.510 -6.459 -11.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.384 -4.767 -11.099 1.00 0.00 H new ATOM 453 N ALA A 33 -2.014 -8.848 -6.010 1.00 0.00 N ATOM 454 CA ALA A 33 -1.078 -9.157 -4.939 1.00 0.00 C ATOM 455 C ALA A 33 -1.799 -9.843 -3.787 1.00 0.00 C ATOM 456 O ALA A 33 -1.220 -10.082 -2.727 1.00 0.00 O ATOM 457 CB ALA A 33 -0.387 -7.891 -4.458 1.00 0.00 C ATOM 0 H ALA A 33 -2.548 -7.990 -5.873 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.319 -9.838 -5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.310 -8.139 -3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.158 -7.437 -5.286 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.133 -7.188 -4.086 1.00 0.00 H new ATOM 463 N GLY A 34 -3.072 -10.162 -4.010 1.00 0.00 N ATOM 464 CA GLY A 34 -3.869 -10.819 -3.000 1.00 0.00 C ATOM 465 C GLY A 34 -3.931 -10.040 -1.699 1.00 0.00 C ATOM 466 O GLY A 34 -3.084 -9.185 -1.437 1.00 0.00 O ATOM 0 H GLY A 34 -3.565 -9.973 -4.883 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.880 -10.964 -3.380 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.457 -11.809 -2.806 1.00 0.00 H new ATOM 470 N SER A 35 -4.933 -10.333 -0.880 1.00 0.00 N ATOM 471 CA SER A 35 -5.097 -9.645 0.396 1.00 0.00 C ATOM 472 C SER A 35 -4.664 -10.532 1.557 1.00 0.00 C ATOM 473 O SER A 35 -5.454 -11.314 2.088 1.00 0.00 O ATOM 474 CB SER A 35 -6.553 -9.212 0.581 1.00 0.00 C ATOM 475 OG SER A 35 -6.638 -7.837 0.911 1.00 0.00 O ATOM 0 H SER A 35 -5.642 -11.040 -1.075 1.00 0.00 H new ATOM 0 HA SER A 35 -4.460 -8.760 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.112 -9.405 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.016 -9.807 1.368 1.00 0.00 H new ATOM 0 HG SER A 35 -7.580 -7.574 0.975 1.00 0.00 H new ATOM 481 N ASP A 36 -3.401 -10.398 1.947 1.00 0.00 N ATOM 482 CA ASP A 36 -2.848 -11.178 3.048 1.00 0.00 C ATOM 483 C ASP A 36 -1.937 -10.313 3.912 1.00 0.00 C ATOM 484 O ASP A 36 -2.319 -9.889 5.003 1.00 0.00 O ATOM 485 CB ASP A 36 -2.073 -12.382 2.511 1.00 0.00 C ATOM 486 CG ASP A 36 -2.936 -13.624 2.402 1.00 0.00 C ATOM 487 OD1 ASP A 36 -3.479 -14.062 3.437 1.00 0.00 O ATOM 488 OD2 ASP A 36 -3.068 -14.158 1.280 1.00 0.00 O ATOM 0 H ASP A 36 -2.739 -9.754 1.515 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.674 -11.537 3.662 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.665 -12.139 1.530 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.227 -12.587 3.166 1.00 0.00 H new ATOM 493 N TYR A 37 -0.732 -10.048 3.416 1.00 0.00 N ATOM 494 CA TYR A 37 0.229 -9.227 4.143 1.00 0.00 C ATOM 495 C TYR A 37 0.352 -7.843 3.512 1.00 0.00 C ATOM 496 O TYR A 37 0.849 -7.697 2.390 1.00 0.00 O ATOM 497 CB TYR A 37 1.598 -9.910 4.181 1.00 0.00 C ATOM 498 CG TYR A 37 2.595 -9.213 5.078 1.00 0.00 C ATOM 499 CD1 TYR A 37 2.298 -8.957 6.412 1.00 0.00 C ATOM 500 CD2 TYR A 37 3.832 -8.808 4.594 1.00 0.00 C ATOM 501 CE1 TYR A 37 3.206 -8.320 7.236 1.00 0.00 C ATOM 502 CE2 TYR A 37 4.746 -8.169 5.412 1.00 0.00 C ATOM 503 CZ TYR A 37 4.428 -7.928 6.732 1.00 0.00 C ATOM 504 OH TYR A 37 5.334 -7.291 7.549 1.00 0.00 O ATOM 0 H TYR A 37 -0.399 -10.390 2.515 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.135 -9.109 5.164 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.473 -10.938 4.520 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.001 -9.955 3.169 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.342 -9.261 6.811 1.00 0.00 H new ATOM 0 HD2 TYR A 37 4.085 -8.995 3.561 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.960 -8.130 8.270 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.704 -7.860 5.019 1.00 0.00 H new ATOM 0 HH TYR A 37 6.145 -7.083 7.039 1.00 0.00 H new ATOM 514 N GLY A 38 -0.104 -6.829 4.242 1.00 0.00 N ATOM 515 CA GLY A 38 -0.040 -5.466 3.745 1.00 0.00 C ATOM 516 C GLY A 38 0.118 -4.448 4.857 1.00 0.00 C ATOM 517 O GLY A 38 -0.512 -4.565 5.909 1.00 0.00 O ATOM 0 H GLY A 38 -0.517 -6.927 5.169 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.796 -5.375 3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.947 -5.246 3.181 1.00 0.00 H new ATOM 521 N TYR A 39 0.960 -3.447 4.625 1.00 0.00 N ATOM 522 CA TYR A 39 1.201 -2.402 5.613 1.00 0.00 C ATOM 523 C TYR A 39 1.337 -1.039 4.942 1.00 0.00 C ATOM 524 O TYR A 39 1.454 -0.946 3.720 1.00 0.00 O ATOM 525 CB TYR A 39 2.460 -2.712 6.435 1.00 0.00 C ATOM 526 CG TYR A 39 3.580 -3.345 5.634 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.435 -4.613 5.082 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.780 -2.676 5.431 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.453 -5.194 4.351 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.804 -3.250 4.699 1.00 0.00 C ATOM 531 CZ TYR A 39 5.633 -4.510 4.161 1.00 0.00 C ATOM 532 OH TYR A 39 6.645 -5.085 3.429 1.00 0.00 O ATOM 0 H TYR A 39 1.488 -3.337 3.759 1.00 0.00 H new ATOM 0 HA TYR A 39 0.343 -2.373 6.284 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.825 -1.788 6.883 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.191 -3.379 7.254 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.511 -5.153 5.227 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.916 -1.691 5.852 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.324 -6.180 3.930 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.731 -2.716 4.549 1.00 0.00 H new ATOM 0 HH TYR A 39 7.504 -4.697 3.697 1.00 0.00 H new ATOM 542 N CYS A 40 1.315 0.017 5.749 1.00 0.00 N ATOM 543 CA CYS A 40 1.432 1.379 5.238 1.00 0.00 C ATOM 544 C CYS A 40 2.226 2.252 6.207 1.00 0.00 C ATOM 545 O CYS A 40 2.210 2.023 7.417 1.00 0.00 O ATOM 546 CB CYS A 40 0.043 1.984 5.019 1.00 0.00 C ATOM 547 SG CYS A 40 -0.790 1.421 3.499 1.00 0.00 S ATOM 0 H CYS A 40 1.217 -0.044 6.762 1.00 0.00 H new ATOM 0 HA CYS A 40 1.961 1.341 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.586 1.740 5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.133 3.070 4.989 1.00 0.00 H new ATOM 552 N TYR A 41 2.907 3.260 5.673 1.00 0.00 N ATOM 553 CA TYR A 41 3.694 4.177 6.493 1.00 0.00 C ATOM 554 C TYR A 41 3.235 5.611 6.250 1.00 0.00 C ATOM 555 O TYR A 41 2.391 6.133 6.978 1.00 0.00 O ATOM 556 CB TYR A 41 5.188 4.027 6.183 1.00 0.00 C ATOM 557 CG TYR A 41 5.974 3.377 7.298 1.00 0.00 C ATOM 558 CD1 TYR A 41 5.833 3.802 8.613 1.00 0.00 C ATOM 559 CD2 TYR A 41 6.858 2.338 7.036 1.00 0.00 C ATOM 560 CE1 TYR A 41 6.550 3.211 9.635 1.00 0.00 C ATOM 561 CE2 TYR A 41 7.579 1.741 8.052 1.00 0.00 C ATOM 562 CZ TYR A 41 7.421 2.182 9.349 1.00 0.00 C ATOM 563 OH TYR A 41 8.138 1.590 10.365 1.00 0.00 O ATOM 0 H TYR A 41 2.930 3.464 4.674 1.00 0.00 H new ATOM 0 HA TYR A 41 3.541 3.933 7.544 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.305 3.436 5.275 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.609 5.011 5.979 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.151 4.608 8.840 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.984 1.991 6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.429 3.553 10.652 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.262 0.934 7.832 1.00 0.00 H new ATOM 0 HH TYR A 41 8.705 0.881 9.995 1.00 0.00 H new ATOM 573 N ALA A 42 3.767 6.233 5.203 1.00 0.00 N ATOM 574 CA ALA A 42 3.379 7.589 4.847 1.00 0.00 C ATOM 575 C ALA A 42 2.146 7.526 3.947 1.00 0.00 C ATOM 576 O ALA A 42 1.182 6.828 4.263 1.00 0.00 O ATOM 577 CB ALA A 42 4.536 8.308 4.157 1.00 0.00 C ATOM 0 H ALA A 42 4.467 5.818 4.588 1.00 0.00 H new ATOM 0 HA ALA A 42 3.134 8.156 5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.231 9.321 3.896 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.392 8.349 4.830 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.812 7.768 3.251 1.00 0.00 H new ATOM 583 N TRP A 43 2.183 8.219 2.817 1.00 0.00 N ATOM 584 CA TRP A 43 1.074 8.192 1.879 1.00 0.00 C ATOM 585 C TRP A 43 1.230 7.013 0.910 1.00 0.00 C ATOM 586 O TRP A 43 0.499 6.909 -0.073 1.00 0.00 O ATOM 587 CB TRP A 43 1.011 9.510 1.102 1.00 0.00 C ATOM 588 CG TRP A 43 0.877 10.717 1.982 1.00 0.00 C ATOM 589 CD1 TRP A 43 -0.271 11.392 2.275 1.00 0.00 C ATOM 590 CD2 TRP A 43 1.931 11.394 2.679 1.00 0.00 C ATOM 591 NE1 TRP A 43 0.003 12.449 3.110 1.00 0.00 N ATOM 592 CE2 TRP A 43 1.346 12.470 3.374 1.00 0.00 C ATOM 593 CE3 TRP A 43 3.311 11.196 2.785 1.00 0.00 C ATOM 594 CZ2 TRP A 43 2.093 13.342 4.162 1.00 0.00 C ATOM 595 CZ3 TRP A 43 4.050 12.063 3.567 1.00 0.00 C ATOM 596 CH2 TRP A 43 3.441 13.124 4.248 1.00 0.00 C ATOM 0 H TRP A 43 2.967 8.805 2.530 1.00 0.00 H new ATOM 0 HA TRP A 43 0.145 8.067 2.435 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.912 9.609 0.497 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.167 9.477 0.413 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.252 11.134 1.905 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.683 13.110 3.474 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.791 10.380 2.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.625 14.162 4.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.117 11.920 3.655 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.047 13.783 4.853 1.00 0.00 H new ATOM 607 N THR A 44 2.196 6.132 1.198 1.00 0.00 N ATOM 608 CA THR A 44 2.467 4.965 0.357 1.00 0.00 C ATOM 609 C THR A 44 1.697 3.736 0.829 1.00 0.00 C ATOM 610 O THR A 44 1.057 3.753 1.879 1.00 0.00 O ATOM 611 CB THR A 44 3.965 4.654 0.366 1.00 0.00 C ATOM 612 OG1 THR A 44 4.266 3.592 -0.524 1.00 0.00 O ATOM 613 CG2 THR A 44 4.490 4.275 1.735 1.00 0.00 C ATOM 0 H THR A 44 2.805 6.208 2.013 1.00 0.00 H new ATOM 0 HA THR A 44 2.139 5.206 -0.654 1.00 0.00 H new ATOM 0 HB THR A 44 4.452 5.577 0.052 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.269 2.744 -0.032 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.558 4.067 1.670 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.322 5.098 2.430 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.969 3.387 2.092 1.00 0.00 H new ATOM 621 N CYS A 45 1.779 2.667 0.039 1.00 0.00 N ATOM 622 CA CYS A 45 1.101 1.415 0.362 1.00 0.00 C ATOM 623 C CYS A 45 2.051 0.227 0.250 1.00 0.00 C ATOM 624 O CYS A 45 2.380 -0.216 -0.851 1.00 0.00 O ATOM 625 CB CYS A 45 -0.091 1.200 -0.577 1.00 0.00 C ATOM 626 SG CYS A 45 -0.974 -0.376 -0.324 1.00 0.00 S ATOM 0 H CYS A 45 2.310 2.644 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 45 0.750 1.485 1.392 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.795 2.022 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.261 1.244 -1.608 1.00 0.00 H new ATOM 631 N TYR A 46 2.465 -0.302 1.394 1.00 0.00 N ATOM 632 CA TYR A 46 3.348 -1.460 1.422 1.00 0.00 C ATOM 633 C TYR A 46 2.511 -2.728 1.332 1.00 0.00 C ATOM 634 O TYR A 46 1.361 -2.745 1.773 1.00 0.00 O ATOM 635 CB TYR A 46 4.176 -1.468 2.705 1.00 0.00 C ATOM 636 CG TYR A 46 5.554 -0.874 2.534 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.374 -1.271 1.486 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.034 0.085 3.417 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.634 -0.731 1.323 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.293 0.630 3.261 1.00 0.00 C ATOM 641 CZ TYR A 46 8.089 0.219 2.213 1.00 0.00 C ATOM 642 OH TYR A 46 9.345 0.759 2.055 1.00 0.00 O ATOM 0 H TYR A 46 2.204 0.052 2.314 1.00 0.00 H new ATOM 0 HA TYR A 46 4.031 -1.412 0.574 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.642 -0.913 3.476 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.272 -2.494 3.060 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.020 -2.014 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.413 0.409 4.239 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.260 -1.051 0.503 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.652 1.374 3.956 1.00 0.00 H new ATOM 0 HH TYR A 46 9.511 1.414 2.765 1.00 0.00 H new ATOM 652 N CYS A 47 3.067 -3.784 0.752 1.00 0.00 N ATOM 653 CA CYS A 47 2.320 -5.028 0.614 1.00 0.00 C ATOM 654 C CYS A 47 3.237 -6.201 0.291 1.00 0.00 C ATOM 655 O CYS A 47 4.453 -6.047 0.214 1.00 0.00 O ATOM 656 CB CYS A 47 1.254 -4.869 -0.476 1.00 0.00 C ATOM 657 SG CYS A 47 -0.457 -5.070 0.122 1.00 0.00 S ATOM 0 H CYS A 47 4.015 -3.806 0.376 1.00 0.00 H new ATOM 0 HA CYS A 47 1.838 -5.244 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.356 -3.882 -0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.441 -5.601 -1.262 1.00 0.00 H new ATOM 662 N GLU A 48 2.643 -7.377 0.110 1.00 0.00 N ATOM 663 CA GLU A 48 3.409 -8.577 -0.206 1.00 0.00 C ATOM 664 C GLU A 48 2.991 -9.153 -1.557 1.00 0.00 C ATOM 665 O GLU A 48 1.867 -8.940 -2.012 1.00 0.00 O ATOM 666 CB GLU A 48 3.225 -9.628 0.890 1.00 0.00 C ATOM 667 CG GLU A 48 4.390 -10.598 1.007 1.00 0.00 C ATOM 668 CD GLU A 48 4.025 -11.859 1.765 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.188 -12.635 1.258 1.00 0.00 O ATOM 670 OE2 GLU A 48 4.576 -12.070 2.866 1.00 0.00 O ATOM 0 H GLU A 48 1.636 -7.524 0.177 1.00 0.00 H new ATOM 0 HA GLU A 48 4.462 -8.300 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.087 -9.123 1.846 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.313 -10.191 0.692 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.736 -10.866 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.221 -10.103 1.511 1.00 0.00 H new ATOM 677 N HIS A 49 3.905 -9.884 -2.189 1.00 0.00 N ATOM 678 CA HIS A 49 3.640 -10.497 -3.488 1.00 0.00 C ATOM 679 C HIS A 49 3.409 -9.442 -4.567 1.00 0.00 C ATOM 680 O HIS A 49 2.585 -9.628 -5.463 1.00 0.00 O ATOM 681 CB HIS A 49 2.429 -11.430 -3.402 1.00 0.00 C ATOM 682 CG HIS A 49 2.771 -12.814 -2.940 1.00 0.00 C ATOM 683 ND1 HIS A 49 2.520 -13.942 -3.692 1.00 0.00 N ATOM 684 CD2 HIS A 49 3.350 -13.247 -1.795 1.00 0.00 C ATOM 685 CE1 HIS A 49 2.928 -15.010 -3.030 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.436 -14.615 -1.876 1.00 0.00 N ATOM 0 H HIS A 49 4.839 -10.067 -1.822 1.00 0.00 H new ATOM 0 HA HIS A 49 4.520 -11.077 -3.764 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.696 -10.999 -2.720 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.956 -11.489 -4.382 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.682 -12.631 -0.972 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.858 -16.032 -3.373 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.829 -15.227 -1.161 1.00 0.00 H new ATOM 695 N VAL A 50 4.140 -8.335 -4.478 1.00 0.00 N ATOM 696 CA VAL A 50 4.010 -7.254 -5.454 1.00 0.00 C ATOM 697 C VAL A 50 5.351 -6.913 -6.097 1.00 0.00 C ATOM 698 O VAL A 50 5.404 -6.454 -7.238 1.00 0.00 O ATOM 699 CB VAL A 50 3.420 -5.977 -4.823 1.00 0.00 C ATOM 700 CG1 VAL A 50 1.901 -6.019 -4.851 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.929 -5.788 -3.402 1.00 0.00 C ATOM 0 H VAL A 50 4.826 -8.162 -3.744 1.00 0.00 H new ATOM 0 HA VAL A 50 3.326 -7.619 -6.220 1.00 0.00 H new ATOM 0 HB VAL A 50 3.749 -5.123 -5.414 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.504 -5.109 -4.401 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.558 -6.093 -5.883 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.551 -6.885 -4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.498 -4.880 -2.979 1.00 0.00 H new ATOM 0 HG22 VAL A 50 3.638 -6.645 -2.794 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.016 -5.703 -3.413 1.00 0.00 H new ATOM 711 N ALA A 51 6.426 -7.139 -5.358 1.00 0.00 N ATOM 712 CA ALA A 51 7.768 -6.855 -5.851 1.00 0.00 C ATOM 713 C ALA A 51 8.101 -7.714 -7.064 1.00 0.00 C ATOM 714 O ALA A 51 8.242 -7.209 -8.177 1.00 0.00 O ATOM 715 CB ALA A 51 8.793 -7.076 -4.749 1.00 0.00 C ATOM 0 H ALA A 51 6.397 -7.519 -4.412 1.00 0.00 H new ATOM 0 HA ALA A 51 7.801 -5.810 -6.159 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.791 -6.860 -5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.575 -6.414 -3.911 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.749 -8.112 -4.414 1.00 0.00 H new ATOM 721 N GLU A 52 8.226 -9.015 -6.838 1.00 0.00 N ATOM 722 CA GLU A 52 8.543 -9.956 -7.910 1.00 0.00 C ATOM 723 C GLU A 52 7.287 -10.390 -8.666 1.00 0.00 C ATOM 724 O GLU A 52 7.200 -11.526 -9.134 1.00 0.00 O ATOM 725 CB GLU A 52 9.259 -11.182 -7.343 1.00 0.00 C ATOM 726 CG GLU A 52 10.343 -11.730 -8.258 1.00 0.00 C ATOM 727 CD GLU A 52 10.188 -13.215 -8.523 1.00 0.00 C ATOM 728 OE1 GLU A 52 9.741 -13.938 -7.608 1.00 0.00 O ATOM 729 OE2 GLU A 52 10.514 -13.655 -9.646 1.00 0.00 O ATOM 0 H GLU A 52 8.113 -9.446 -5.920 1.00 0.00 H new ATOM 0 HA GLU A 52 9.201 -9.446 -8.614 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.703 -10.921 -6.382 1.00 0.00 H new ATOM 0 HB3 GLU A 52 8.525 -11.965 -7.153 1.00 0.00 H new ATOM 0 HG2 GLU A 52 10.320 -11.191 -9.205 1.00 0.00 H new ATOM 0 HG3 GLU A 52 11.319 -11.545 -7.810 1.00 0.00 H new ATOM 736 N GLY A 53 6.318 -9.488 -8.784 1.00 0.00 N ATOM 737 CA GLY A 53 5.089 -9.808 -9.486 1.00 0.00 C ATOM 738 C GLY A 53 4.442 -8.586 -10.109 1.00 0.00 C ATOM 739 O GLY A 53 4.306 -8.501 -11.329 1.00 0.00 O ATOM 0 H GLY A 53 6.362 -8.542 -8.406 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.299 -10.541 -10.265 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.388 -10.272 -8.792 1.00 0.00 H new ATOM 743 N THR A 54 4.043 -7.638 -9.268 1.00 0.00 N ATOM 744 CA THR A 54 3.406 -6.414 -9.742 1.00 0.00 C ATOM 745 C THR A 54 4.449 -5.354 -10.084 1.00 0.00 C ATOM 746 O THR A 54 5.647 -5.634 -10.109 1.00 0.00 O ATOM 747 CB THR A 54 2.441 -5.876 -8.686 1.00 0.00 C ATOM 748 OG1 THR A 54 3.150 -5.393 -7.558 1.00 0.00 O ATOM 749 CG2 THR A 54 1.452 -6.911 -8.199 1.00 0.00 C ATOM 0 H THR A 54 4.149 -7.693 -8.255 1.00 0.00 H new ATOM 0 HA THR A 54 2.847 -6.652 -10.647 1.00 0.00 H new ATOM 0 HB THR A 54 1.891 -5.074 -9.178 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.099 -5.619 -7.647 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.797 -6.464 -7.451 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.855 -7.267 -9.039 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.991 -7.749 -7.756 1.00 0.00 H new ATOM 757 N VAL A 55 3.985 -4.136 -10.346 1.00 0.00 N ATOM 758 CA VAL A 55 4.880 -3.035 -10.687 1.00 0.00 C ATOM 759 C VAL A 55 4.717 -1.871 -9.715 1.00 0.00 C ATOM 760 O VAL A 55 3.607 -1.561 -9.281 1.00 0.00 O ATOM 761 CB VAL A 55 4.631 -2.530 -12.121 1.00 0.00 C ATOM 762 CG1 VAL A 55 5.673 -1.494 -12.512 1.00 0.00 C ATOM 763 CG2 VAL A 55 4.629 -3.691 -13.104 1.00 0.00 C ATOM 0 H VAL A 55 2.996 -3.886 -10.329 1.00 0.00 H new ATOM 0 HA VAL A 55 5.896 -3.423 -10.618 1.00 0.00 H new ATOM 0 HB VAL A 55 3.650 -2.055 -12.153 1.00 0.00 H new ATOM 0 HG11 VAL A 55 5.480 -1.150 -13.528 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.621 -0.648 -11.826 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.666 -1.940 -12.463 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.452 -3.314 -14.111 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.593 -4.198 -13.071 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.840 -4.394 -12.835 1.00 0.00 H new ATOM 773 N LEU A 56 5.830 -1.226 -9.383 1.00 0.00 N ATOM 774 CA LEU A 56 5.815 -0.090 -8.467 1.00 0.00 C ATOM 775 C LEU A 56 6.926 0.896 -8.808 1.00 0.00 C ATOM 776 O LEU A 56 8.108 0.560 -8.757 1.00 0.00 O ATOM 777 CB LEU A 56 5.951 -0.551 -7.007 1.00 0.00 C ATOM 778 CG LEU A 56 6.750 -1.840 -6.774 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.992 -3.049 -7.299 1.00 0.00 C ATOM 780 CD2 LEU A 56 8.127 -1.749 -7.416 1.00 0.00 C ATOM 0 H LEU A 56 6.756 -1.471 -9.735 1.00 0.00 H new ATOM 0 HA LEU A 56 4.854 0.411 -8.581 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.421 0.251 -6.437 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.951 -0.689 -6.597 1.00 0.00 H new ATOM 0 HG LEU A 56 6.884 -1.963 -5.699 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.578 -3.951 -7.123 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.036 -3.131 -6.783 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.818 -2.933 -8.369 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.674 -2.675 -7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.018 -1.594 -8.489 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.676 -0.913 -6.982 1.00 0.00 H new ATOM 792 N TRP A 57 6.540 2.118 -9.161 1.00 0.00 N ATOM 793 CA TRP A 57 7.509 3.149 -9.514 1.00 0.00 C ATOM 794 C TRP A 57 6.929 4.544 -9.300 1.00 0.00 C ATOM 795 O TRP A 57 6.974 5.392 -10.192 1.00 0.00 O ATOM 796 CB TRP A 57 7.955 2.980 -10.968 1.00 0.00 C ATOM 797 CG TRP A 57 8.716 1.711 -11.207 1.00 0.00 C ATOM 798 CD1 TRP A 57 8.371 0.691 -12.047 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.950 1.326 -10.594 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.316 -0.305 -11.992 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.297 0.062 -11.108 1.00 0.00 C ATOM 802 CE3 TRP A 57 10.797 1.930 -9.661 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.453 -0.609 -10.717 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.945 1.263 -9.273 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.263 0.006 -9.800 1.00 0.00 C ATOM 0 H TRP A 57 5.566 2.418 -9.210 1.00 0.00 H new ATOM 0 HA TRP A 57 8.375 3.038 -8.861 1.00 0.00 H new ATOM 0 HB2 TRP A 57 7.078 2.998 -11.615 1.00 0.00 H new ATOM 0 HB3 TRP A 57 8.578 3.829 -11.252 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.485 0.670 -12.664 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.291 -1.176 -12.523 1.00 0.00 H new ATOM 0 HE3 TRP A 57 10.560 2.900 -9.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.702 -1.579 -11.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 12.607 1.720 -8.552 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.166 -0.489 -9.477 1.00 0.00 H new ATOM 816 N GLY A 58 6.390 4.777 -8.107 1.00 0.00 N ATOM 817 CA GLY A 58 5.816 6.072 -7.793 1.00 0.00 C ATOM 818 C GLY A 58 4.432 6.262 -8.388 1.00 0.00 C ATOM 819 O GLY A 58 4.292 6.712 -9.526 1.00 0.00 O ATOM 0 H GLY A 58 6.341 4.092 -7.353 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.760 6.187 -6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 58 6.476 6.856 -8.163 1.00 0.00 H new ATOM 823 N ASP A 59 3.407 5.920 -7.611 1.00 0.00 N ATOM 824 CA ASP A 59 2.022 6.056 -8.054 1.00 0.00 C ATOM 825 C ASP A 59 1.437 7.393 -7.593 1.00 0.00 C ATOM 826 O ASP A 59 2.174 8.354 -7.375 1.00 0.00 O ATOM 827 CB ASP A 59 1.185 4.891 -7.517 1.00 0.00 C ATOM 828 CG ASP A 59 0.247 4.323 -8.564 1.00 0.00 C ATOM 829 OD1 ASP A 59 -0.547 5.100 -9.134 1.00 0.00 O ATOM 830 OD2 ASP A 59 0.305 3.100 -8.813 1.00 0.00 O ATOM 0 H ASP A 59 3.510 5.545 -6.668 1.00 0.00 H new ATOM 0 HA ASP A 59 2.000 6.033 -9.144 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.849 4.103 -7.162 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.605 5.229 -6.658 1.00 0.00 H new ATOM 835 N SER A 60 0.113 7.455 -7.440 1.00 0.00 N ATOM 836 CA SER A 60 -0.544 8.681 -6.998 1.00 0.00 C ATOM 837 C SER A 60 -0.309 8.908 -5.508 1.00 0.00 C ATOM 838 O SER A 60 0.038 10.011 -5.085 1.00 0.00 O ATOM 839 CB SER A 60 -2.045 8.616 -7.288 1.00 0.00 C ATOM 840 OG SER A 60 -2.310 8.842 -8.662 1.00 0.00 O ATOM 0 H SER A 60 -0.520 6.675 -7.615 1.00 0.00 H new ATOM 0 HA SER A 60 -0.115 9.517 -7.550 1.00 0.00 H new ATOM 0 HB2 SER A 60 -2.433 7.640 -6.995 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.567 9.360 -6.687 1.00 0.00 H new ATOM 0 HG SER A 60 -3.276 8.793 -8.821 1.00 0.00 H new ATOM 846 N GLY A 61 -0.492 7.854 -4.719 1.00 0.00 N ATOM 847 CA GLY A 61 -0.290 7.953 -3.285 1.00 0.00 C ATOM 848 C GLY A 61 1.076 7.442 -2.865 1.00 0.00 C ATOM 849 O GLY A 61 1.192 6.356 -2.301 1.00 0.00 O ATOM 0 H GLY A 61 -0.777 6.932 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.399 8.992 -2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.064 7.384 -2.770 1.00 0.00 H new ATOM 853 N THR A 62 2.112 8.222 -3.149 1.00 0.00 N ATOM 854 CA THR A 62 3.473 7.835 -2.803 1.00 0.00 C ATOM 855 C THR A 62 3.856 8.354 -1.418 1.00 0.00 C ATOM 856 O THR A 62 3.402 9.416 -0.994 1.00 0.00 O ATOM 857 CB THR A 62 4.454 8.355 -3.854 1.00 0.00 C ATOM 858 OG1 THR A 62 4.721 9.730 -3.655 1.00 0.00 O ATOM 859 CG2 THR A 62 3.955 8.189 -5.273 1.00 0.00 C ATOM 0 H THR A 62 2.035 9.125 -3.617 1.00 0.00 H new ATOM 0 HA THR A 62 3.521 6.746 -2.782 1.00 0.00 H new ATOM 0 HB THR A 62 5.355 7.754 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.607 10.211 -4.501 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.699 8.578 -5.968 1.00 0.00 H new ATOM 0 HG22 THR A 62 3.785 7.132 -5.478 1.00 0.00 H new ATOM 0 HG23 THR A 62 3.021 8.737 -5.397 1.00 0.00 H new ATOM 867 N GLY A 63 4.695 7.592 -0.720 1.00 0.00 N ATOM 868 CA GLY A 63 5.129 7.980 0.614 1.00 0.00 C ATOM 869 C GLY A 63 6.275 8.971 0.580 1.00 0.00 C ATOM 870 O GLY A 63 6.101 10.091 0.110 1.00 0.00 O ATOM 0 H GLY A 63 5.083 6.710 -1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.289 8.417 1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 63 5.436 7.092 1.167 1.00 0.00 H new ATOM 874 N PRO A 64 7.477 8.592 1.060 1.00 0.00 N ATOM 875 CA PRO A 64 8.641 9.479 1.051 1.00 0.00 C ATOM 876 C PRO A 64 8.681 10.329 -0.215 1.00 0.00 C ATOM 877 O PRO A 64 9.084 11.492 -0.187 1.00 0.00 O ATOM 878 CB PRO A 64 9.812 8.504 1.101 1.00 0.00 C ATOM 879 CG PRO A 64 9.294 7.310 1.836 1.00 0.00 C ATOM 880 CD PRO A 64 7.795 7.275 1.634 1.00 0.00 C ATOM 0 HA PRO A 64 8.642 10.195 1.873 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.145 8.236 0.098 1.00 0.00 H new ATOM 0 HB3 PRO A 64 10.668 8.942 1.614 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.754 6.397 1.459 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.538 7.376 2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.502 6.467 0.963 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.270 7.114 2.575 1.00 0.00 H new ATOM 888 N CYS A 65 8.215 9.745 -1.319 1.00 0.00 N ATOM 889 CA CYS A 65 8.147 10.449 -2.592 1.00 0.00 C ATOM 890 C CYS A 65 7.203 11.631 -2.453 1.00 0.00 C ATOM 891 O CYS A 65 7.595 12.781 -2.636 1.00 0.00 O ATOM 892 CB CYS A 65 7.621 9.514 -3.685 1.00 0.00 C ATOM 893 SG CYS A 65 8.870 8.980 -4.892 1.00 0.00 S ATOM 0 H CYS A 65 7.879 8.783 -1.353 1.00 0.00 H new ATOM 0 HA CYS A 65 9.145 10.792 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 65 7.191 8.631 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 65 6.813 10.017 -4.217 1.00 0.00 H new ATOM 898 N ARG A 66 5.952 11.302 -2.114 1.00 0.00 N ATOM 899 CA ARG A 66 4.874 12.277 -1.912 1.00 0.00 C ATOM 900 C ARG A 66 5.260 13.697 -2.338 1.00 0.00 C ATOM 901 O ARG A 66 4.835 14.173 -3.390 1.00 0.00 O ATOM 902 CB ARG A 66 4.445 12.266 -0.447 1.00 0.00 C ATOM 903 CG ARG A 66 3.007 12.713 -0.230 1.00 0.00 C ATOM 904 CD ARG A 66 2.810 14.173 -0.609 1.00 0.00 C ATOM 905 NE ARG A 66 2.199 14.319 -1.929 1.00 0.00 N ATOM 906 CZ ARG A 66 1.578 15.424 -2.338 1.00 0.00 C ATOM 907 NH1 ARG A 66 1.488 16.479 -1.539 1.00 0.00 N ATOM 908 NH2 ARG A 66 1.047 15.473 -3.553 1.00 0.00 N ATOM 0 H ARG A 66 5.655 10.337 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 66 4.044 11.977 -2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.568 11.259 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.109 12.917 0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 66 2.338 12.089 -0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 66 2.734 12.568 0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 66 2.182 14.659 0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 66 3.773 14.684 -0.597 1.00 0.00 H new ATOM 0 HE ARG A 66 2.251 13.530 -2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 66 1.896 16.447 -0.605 1.00 0.00 H new ATOM 0 HH12 ARG A 66 1.011 17.322 -1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 66 1.115 14.665 -4.172 1.00 0.00 H new ATOM 0 HH22 ARG A 66 0.571 16.318 -3.868 1.00 0.00 H new ATOM 922 N SER A 67 6.063 14.366 -1.514 1.00 0.00 N ATOM 923 CA SER A 67 6.501 15.725 -1.808 1.00 0.00 C ATOM 924 C SER A 67 7.337 15.764 -3.086 1.00 0.00 C ATOM 925 O SER A 67 7.158 14.867 -3.935 1.00 0.00 O ATOM 926 CB SER A 67 7.309 16.287 -0.636 1.00 0.00 C ATOM 927 OG SER A 67 6.523 17.164 0.151 1.00 0.00 O ATOM 928 OXT SER A 67 8.159 16.694 -3.227 1.00 0.00 O ATOM 0 H SER A 67 6.423 13.988 -0.638 1.00 0.00 H new ATOM 0 HA SER A 67 5.615 16.342 -1.958 1.00 0.00 H new ATOM 0 HB2 SER A 67 7.676 15.468 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 67 8.183 16.817 -1.014 1.00 0.00 H new ATOM 0 HG SER A 67 7.061 17.508 0.894 1.00 0.00 H new TER 934 SER A 67