USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=17 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= -5.29! C(o=-5.3!,f=-4.6!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 171:sc=-0.00119 (180deg=-0.0371) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0862 X(o=-0.086,f=-0.51) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= -0.954 (180deg=-1.43) USER MOD Single : A 16 SER OG : rot -110:sc= 0.774 USER MOD Single : A 21 ASN : amide:sc= 0.1 K(o=0.1,f=-2.2!) USER MOD Single : A 26 ASN : amide:sc= -0.206 K(o=-0.21,f=-0.99) USER MOD Single : A 27 HIS : no HD1:sc= -2 K(o=-2,f=-2.6!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -173:sc= 0.516 (180deg=0.497) USER MOD Single : A 35 SER OG : rot 180:sc= -0.284 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -121:sc= -1.71! USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc=-0.00747 USER MOD Single : A 46 TYR OH : rot -130:sc= -6.88! USER MOD Single : A 49 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.53) USER MOD Single : A 54 THR OG1 : rot -160:sc= 0.103 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 72:sc= -0.532 USER MOD Single : A 67 SER OG : rot 30:sc= 0.385 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.471 -13.699 -1.871 1.00 0.00 N ATOM 2 CA ARG A 1 8.016 -12.699 -2.871 1.00 0.00 C ATOM 3 C ARG A 1 7.275 -11.545 -2.198 1.00 0.00 C ATOM 4 O ARG A 1 6.174 -11.177 -2.607 1.00 0.00 O ATOM 5 CB ARG A 1 7.106 -13.402 -3.884 1.00 0.00 C ATOM 6 CG ARG A 1 5.863 -14.016 -3.262 1.00 0.00 C ATOM 7 CD ARG A 1 6.015 -15.518 -3.079 1.00 0.00 C ATOM 8 NE ARG A 1 5.508 -16.264 -4.228 1.00 0.00 N ATOM 9 CZ ARG A 1 5.168 -17.551 -4.186 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.280 -18.238 -3.056 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.716 -18.153 -5.278 1.00 0.00 N ATOM 0 H1 ARG A 1 8.834 -14.541 -2.362 1.00 0.00 H new ATOM 0 H2 ARG A 1 9.226 -13.287 -1.287 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.672 -13.970 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 1 8.883 -12.277 -3.379 1.00 0.00 H new ATOM 0 HB2 ARG A 1 6.804 -12.685 -4.647 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.674 -14.184 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.669 -13.549 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.999 -13.811 -3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.067 -15.760 -2.925 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.482 -15.829 -2.181 1.00 0.00 H new ATOM 0 HE ARG A 1 5.408 -15.770 -5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.628 -17.781 -2.213 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.018 -19.223 -3.030 1.00 0.00 H new ATOM 0 HH21 ARG A 1 4.629 -17.630 -6.150 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.456 -19.139 -5.246 1.00 0.00 H new ATOM 27 N ASP A 2 7.890 -10.976 -1.162 1.00 0.00 N ATOM 28 CA ASP A 2 7.290 -9.863 -0.432 1.00 0.00 C ATOM 29 C ASP A 2 7.282 -8.597 -1.279 1.00 0.00 C ATOM 30 O ASP A 2 7.871 -8.557 -2.360 1.00 0.00 O ATOM 31 CB ASP A 2 8.054 -9.601 0.868 1.00 0.00 C ATOM 32 CG ASP A 2 7.600 -10.503 1.999 1.00 0.00 C ATOM 33 OD1 ASP A 2 6.451 -10.990 1.945 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.391 -10.721 2.940 1.00 0.00 O ATOM 0 H ASP A 2 8.802 -11.268 -0.811 1.00 0.00 H new ATOM 0 HA ASP A 2 6.261 -10.136 -0.197 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.120 -9.748 0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.920 -8.560 1.161 1.00 0.00 H new ATOM 39 N GLY A 3 6.616 -7.561 -0.780 1.00 0.00 N ATOM 40 CA GLY A 3 6.549 -6.307 -1.503 1.00 0.00 C ATOM 41 C GLY A 3 7.007 -5.132 -0.666 1.00 0.00 C ATOM 42 O GLY A 3 6.217 -4.238 -0.354 1.00 0.00 O ATOM 0 H GLY A 3 6.122 -7.569 0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.167 -6.374 -2.399 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.525 -6.136 -1.834 1.00 0.00 H new ATOM 46 N TYR A 4 8.286 -5.140 -0.300 1.00 0.00 N ATOM 47 CA TYR A 4 8.863 -4.075 0.510 1.00 0.00 C ATOM 48 C TYR A 4 10.072 -3.404 -0.169 1.00 0.00 C ATOM 49 O TYR A 4 10.746 -2.589 0.459 1.00 0.00 O ATOM 50 CB TYR A 4 9.304 -4.642 1.862 1.00 0.00 C ATOM 51 CG TYR A 4 9.041 -3.730 3.043 1.00 0.00 C ATOM 52 CD1 TYR A 4 9.107 -2.350 2.912 1.00 0.00 C ATOM 53 CD2 TYR A 4 8.735 -4.256 4.291 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.874 -1.517 3.990 1.00 0.00 C ATOM 55 CE2 TYR A 4 8.501 -3.432 5.376 1.00 0.00 C ATOM 56 CZ TYR A 4 8.572 -2.064 5.220 1.00 0.00 C ATOM 57 OH TYR A 4 8.341 -1.239 6.297 1.00 0.00 O ATOM 0 H TYR A 4 8.944 -5.877 -0.554 1.00 0.00 H new ATOM 0 HA TYR A 4 8.091 -3.316 0.639 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.791 -5.589 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.371 -4.861 1.819 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.345 -1.919 1.951 1.00 0.00 H new ATOM 0 HD2 TYR A 4 8.679 -5.327 4.416 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.928 -0.445 3.870 1.00 0.00 H new ATOM 0 HE2 TYR A 4 8.264 -3.857 6.340 1.00 0.00 H new ATOM 0 HH TYR A 4 8.141 -1.782 7.088 1.00 0.00 H new ATOM 67 N PRO A 5 10.385 -3.713 -1.453 1.00 0.00 N ATOM 68 CA PRO A 5 11.525 -3.093 -2.136 1.00 0.00 C ATOM 69 C PRO A 5 11.215 -1.675 -2.601 1.00 0.00 C ATOM 70 O PRO A 5 12.118 -0.924 -2.969 1.00 0.00 O ATOM 71 CB PRO A 5 11.744 -4.005 -3.338 1.00 0.00 C ATOM 72 CG PRO A 5 10.384 -4.512 -3.660 1.00 0.00 C ATOM 73 CD PRO A 5 9.680 -4.666 -2.338 1.00 0.00 C ATOM 0 HA PRO A 5 12.394 -2.999 -1.485 1.00 0.00 H new ATOM 0 HB2 PRO A 5 12.176 -3.461 -4.178 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.428 -4.820 -3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.851 -3.817 -4.308 1.00 0.00 H new ATOM 0 HG3 PRO A 5 10.436 -5.464 -4.188 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.619 -4.428 -2.419 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.750 -5.687 -1.964 1.00 0.00 H new ATOM 81 N LEU A 6 9.931 -1.320 -2.584 1.00 0.00 N ATOM 82 CA LEU A 6 9.478 0.005 -3.004 1.00 0.00 C ATOM 83 C LEU A 6 10.224 0.476 -4.253 1.00 0.00 C ATOM 84 O LEU A 6 11.284 1.094 -4.166 1.00 0.00 O ATOM 85 CB LEU A 6 9.633 1.013 -1.857 1.00 0.00 C ATOM 86 CG LEU A 6 11.050 1.174 -1.296 1.00 0.00 C ATOM 87 CD1 LEU A 6 11.233 2.567 -0.713 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.332 0.110 -0.241 1.00 0.00 C ATOM 0 H LEU A 6 9.179 -1.939 -2.280 1.00 0.00 H new ATOM 0 HA LEU A 6 8.421 -0.064 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 6 9.288 1.987 -2.205 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.973 0.713 -1.043 1.00 0.00 H new ATOM 0 HG LEU A 6 11.762 1.044 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.244 2.666 -0.318 1.00 0.00 H new ATOM 0 HD12 LEU A 6 11.073 3.312 -1.493 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.513 2.723 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.343 0.240 0.146 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.616 0.208 0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.239 -0.880 -0.688 1.00 0.00 H new ATOM 100 N ALA A 7 9.653 0.164 -5.418 1.00 0.00 N ATOM 101 CA ALA A 7 10.242 0.533 -6.707 1.00 0.00 C ATOM 102 C ALA A 7 10.873 1.918 -6.674 1.00 0.00 C ATOM 103 O ALA A 7 12.093 2.058 -6.597 1.00 0.00 O ATOM 104 CB ALA A 7 9.183 0.465 -7.798 1.00 0.00 C ATOM 0 H ALA A 7 8.774 -0.349 -5.495 1.00 0.00 H new ATOM 0 HA ALA A 7 11.037 -0.181 -6.922 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.628 0.741 -8.754 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.789 -0.549 -7.860 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.373 1.155 -7.562 1.00 0.00 H new ATOM 110 N SER A 8 10.029 2.930 -6.741 1.00 0.00 N ATOM 111 CA SER A 8 10.483 4.307 -6.726 1.00 0.00 C ATOM 112 C SER A 8 10.901 4.719 -5.321 1.00 0.00 C ATOM 113 O SER A 8 10.986 3.889 -4.416 1.00 0.00 O ATOM 114 CB SER A 8 9.382 5.231 -7.251 1.00 0.00 C ATOM 115 OG SER A 8 9.389 5.276 -8.668 1.00 0.00 O ATOM 0 H SER A 8 9.017 2.822 -6.807 1.00 0.00 H new ATOM 0 HA SER A 8 11.352 4.393 -7.378 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.411 4.882 -6.900 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.524 6.235 -6.851 1.00 0.00 H new ATOM 0 HG SER A 8 8.676 5.871 -8.980 1.00 0.00 H new ATOM 121 N ASN A 9 11.169 6.002 -5.151 1.00 0.00 N ATOM 122 CA ASN A 9 11.590 6.533 -3.860 1.00 0.00 C ATOM 123 C ASN A 9 10.419 6.624 -2.886 1.00 0.00 C ATOM 124 O ASN A 9 9.777 7.667 -2.764 1.00 0.00 O ATOM 125 CB ASN A 9 12.232 7.912 -4.037 1.00 0.00 C ATOM 126 CG ASN A 9 13.745 7.846 -4.074 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.367 7.142 -3.278 1.00 0.00 O ATOM 128 ND2 ASN A 9 14.348 8.582 -5.001 1.00 0.00 N ATOM 0 H ASN A 9 11.103 6.700 -5.892 1.00 0.00 H new ATOM 0 HA ASN A 9 12.325 5.845 -3.442 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.868 8.363 -4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.920 8.562 -3.220 1.00 0.00 H new ATOM 0 HD21 ASN A 9 15.365 8.578 -5.073 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.794 9.151 -5.641 1.00 0.00 H new ATOM 135 N GLY A 10 10.158 5.525 -2.184 1.00 0.00 N ATOM 136 CA GLY A 10 9.076 5.497 -1.216 1.00 0.00 C ATOM 137 C GLY A 10 7.729 5.858 -1.809 1.00 0.00 C ATOM 138 O GLY A 10 7.101 6.831 -1.393 1.00 0.00 O ATOM 0 H GLY A 10 10.678 4.652 -2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.016 4.501 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.305 6.189 -0.406 1.00 0.00 H new ATOM 142 N CYS A 11 7.274 5.066 -2.775 1.00 0.00 N ATOM 143 CA CYS A 11 5.984 5.305 -3.412 1.00 0.00 C ATOM 144 C CYS A 11 5.586 4.132 -4.303 1.00 0.00 C ATOM 145 O CYS A 11 5.878 4.121 -5.498 1.00 0.00 O ATOM 146 CB CYS A 11 6.011 6.596 -4.231 1.00 0.00 C ATOM 147 SG CYS A 11 7.494 6.799 -5.267 1.00 0.00 S ATOM 0 H CYS A 11 7.778 4.255 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 11 5.241 5.407 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.129 6.624 -4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.939 7.445 -3.551 1.00 0.00 H new ATOM 152 N LYS A 12 4.915 3.149 -3.711 1.00 0.00 N ATOM 153 CA LYS A 12 4.470 1.972 -4.448 1.00 0.00 C ATOM 154 C LYS A 12 3.082 2.205 -5.034 1.00 0.00 C ATOM 155 O LYS A 12 2.937 2.491 -6.222 1.00 0.00 O ATOM 156 CB LYS A 12 4.456 0.748 -3.531 1.00 0.00 C ATOM 157 CG LYS A 12 5.583 -0.230 -3.804 1.00 0.00 C ATOM 158 CD LYS A 12 5.278 -1.605 -3.235 1.00 0.00 C ATOM 159 CE LYS A 12 5.948 -2.700 -4.045 1.00 0.00 C ATOM 160 NZ LYS A 12 7.414 -2.755 -3.794 1.00 0.00 N ATOM 0 H LYS A 12 4.667 3.145 -2.722 1.00 0.00 H new ATOM 0 HA LYS A 12 5.167 1.791 -5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.518 1.080 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.503 0.231 -3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.746 -0.308 -4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.508 0.148 -3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.618 -1.656 -2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.200 -1.765 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.500 -3.662 -3.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.767 -2.529 -5.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.806 -3.622 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.871 -1.925 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.591 -2.756 -2.769 1.00 0.00 H new ATOM 174 N PHE A 13 2.066 2.093 -4.187 1.00 0.00 N ATOM 175 CA PHE A 13 0.689 2.302 -4.611 1.00 0.00 C ATOM 176 C PHE A 13 0.103 3.522 -3.900 1.00 0.00 C ATOM 177 O PHE A 13 0.824 4.477 -3.609 1.00 0.00 O ATOM 178 CB PHE A 13 -0.154 1.050 -4.341 1.00 0.00 C ATOM 179 CG PHE A 13 0.575 -0.239 -4.602 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.167 -0.475 -5.832 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.667 -1.210 -3.619 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.839 -1.659 -6.077 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.337 -2.396 -3.859 1.00 0.00 C ATOM 184 CZ PHE A 13 1.924 -2.619 -5.089 1.00 0.00 C ATOM 0 H PHE A 13 2.171 1.858 -3.200 1.00 0.00 H new ATOM 0 HA PHE A 13 0.674 2.489 -5.685 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.488 1.065 -3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.048 1.084 -4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.103 0.273 -6.608 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.211 -1.039 -2.655 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.296 -1.832 -7.040 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.401 -3.147 -3.085 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.449 -3.544 -5.278 1.00 0.00 H new ATOM 194 N GLY A 14 -1.197 3.499 -3.629 1.00 0.00 N ATOM 195 CA GLY A 14 -1.830 4.624 -2.965 1.00 0.00 C ATOM 196 C GLY A 14 -1.299 4.871 -1.564 1.00 0.00 C ATOM 197 O GLY A 14 -0.097 4.767 -1.320 1.00 0.00 O ATOM 0 H GLY A 14 -1.822 2.725 -3.856 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.682 5.522 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.905 4.449 -2.913 1.00 0.00 H new ATOM 201 N CYS A 15 -2.205 5.214 -0.647 1.00 0.00 N ATOM 202 CA CYS A 15 -1.846 5.498 0.745 1.00 0.00 C ATOM 203 C CYS A 15 -1.325 6.927 0.903 1.00 0.00 C ATOM 204 O CYS A 15 -0.914 7.326 1.992 1.00 0.00 O ATOM 205 CB CYS A 15 -0.799 4.506 1.258 1.00 0.00 C ATOM 206 SG CYS A 15 -1.069 3.954 2.976 1.00 0.00 S ATOM 0 H CYS A 15 -3.202 5.303 -0.845 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.753 5.390 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.791 3.633 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.187 4.966 1.187 1.00 0.00 H new ATOM 211 N SER A 16 -1.349 7.693 -0.184 1.00 0.00 N ATOM 212 CA SER A 16 -0.881 9.074 -0.155 1.00 0.00 C ATOM 213 C SER A 16 -1.779 9.927 0.738 1.00 0.00 C ATOM 214 O SER A 16 -2.660 10.636 0.252 1.00 0.00 O ATOM 215 CB SER A 16 -0.855 9.654 -1.572 1.00 0.00 C ATOM 216 OG SER A 16 0.429 9.521 -2.165 1.00 0.00 O ATOM 0 H SER A 16 -1.687 7.381 -1.094 1.00 0.00 H new ATOM 0 HA SER A 16 0.130 9.085 0.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.596 9.145 -2.188 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.135 10.707 -1.541 1.00 0.00 H new ATOM 0 HG SER A 16 0.846 10.404 -2.244 1.00 0.00 H new ATOM 222 N GLY A 17 -1.550 9.849 2.048 1.00 0.00 N ATOM 223 CA GLY A 17 -2.348 10.609 2.998 1.00 0.00 C ATOM 224 C GLY A 17 -2.603 12.040 2.557 1.00 0.00 C ATOM 225 O GLY A 17 -3.746 12.429 2.318 1.00 0.00 O ATOM 0 H GLY A 17 -0.823 9.271 2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.303 10.105 3.145 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.841 10.618 3.963 1.00 0.00 H new ATOM 229 N LEU A 18 -1.536 12.825 2.451 1.00 0.00 N ATOM 230 CA LEU A 18 -1.649 14.221 2.040 1.00 0.00 C ATOM 231 C LEU A 18 -2.320 14.341 0.675 1.00 0.00 C ATOM 232 O LEU A 18 -1.661 14.261 -0.362 1.00 0.00 O ATOM 233 CB LEU A 18 -0.266 14.873 1.999 1.00 0.00 C ATOM 234 CG LEU A 18 0.344 15.181 3.366 1.00 0.00 C ATOM 235 CD1 LEU A 18 0.864 13.909 4.018 1.00 0.00 C ATOM 236 CD2 LEU A 18 1.460 16.206 3.232 1.00 0.00 C ATOM 0 H LEU A 18 -0.582 12.519 2.644 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.269 14.738 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.413 14.216 1.455 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.335 15.801 1.431 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.435 15.600 4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.295 14.148 4.990 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.042 13.205 4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.628 13.461 3.383 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.883 16.414 4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.238 15.813 2.577 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.059 17.127 2.808 1.00 0.00 H new ATOM 248 N GLY A 19 -3.636 14.538 0.682 1.00 0.00 N ATOM 249 CA GLY A 19 -4.373 14.671 -0.561 1.00 0.00 C ATOM 250 C GLY A 19 -4.877 13.341 -1.085 1.00 0.00 C ATOM 251 O GLY A 19 -5.264 12.466 -0.311 1.00 0.00 O ATOM 0 H GLY A 19 -4.204 14.608 1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.219 15.341 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.732 15.134 -1.311 1.00 0.00 H new ATOM 255 N GLU A 20 -4.873 13.189 -2.406 1.00 0.00 N ATOM 256 CA GLU A 20 -5.334 11.958 -3.041 1.00 0.00 C ATOM 257 C GLU A 20 -4.565 10.750 -2.513 1.00 0.00 C ATOM 258 O GLU A 20 -3.408 10.532 -2.875 1.00 0.00 O ATOM 259 CB GLU A 20 -5.175 12.053 -4.559 1.00 0.00 C ATOM 260 CG GLU A 20 -6.370 12.678 -5.259 1.00 0.00 C ATOM 261 CD GLU A 20 -6.719 11.972 -6.555 1.00 0.00 C ATOM 262 OE1 GLU A 20 -7.221 10.829 -6.492 1.00 0.00 O ATOM 263 OE2 GLU A 20 -6.492 12.561 -7.632 1.00 0.00 O ATOM 0 H GLU A 20 -4.555 13.905 -3.059 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.389 11.828 -2.799 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.284 12.639 -4.786 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.011 11.054 -4.962 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.232 12.653 -4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.158 13.727 -5.466 1.00 0.00 H new ATOM 270 N ASN A 21 -5.214 9.968 -1.656 1.00 0.00 N ATOM 271 CA ASN A 21 -4.590 8.782 -1.079 1.00 0.00 C ATOM 272 C ASN A 21 -4.659 7.589 -2.028 1.00 0.00 C ATOM 273 O ASN A 21 -4.190 6.499 -1.700 1.00 0.00 O ATOM 274 CB ASN A 21 -5.254 8.427 0.252 1.00 0.00 C ATOM 275 CG ASN A 21 -6.732 8.125 0.097 1.00 0.00 C ATOM 276 OD1 ASN A 21 -7.534 9.015 -0.184 1.00 0.00 O ATOM 277 ND2 ASN A 21 -7.100 6.861 0.280 1.00 0.00 N ATOM 0 H ASN A 21 -6.171 10.134 -1.346 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.539 9.015 -0.909 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.753 7.562 0.686 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.126 9.254 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.081 6.597 0.189 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.401 6.155 0.512 1.00 0.00 H new ATOM 284 N ASN A 22 -5.244 7.796 -3.204 1.00 0.00 N ATOM 285 CA ASN A 22 -5.371 6.733 -4.197 1.00 0.00 C ATOM 286 C ASN A 22 -5.884 5.441 -3.557 1.00 0.00 C ATOM 287 O ASN A 22 -5.127 4.489 -3.366 1.00 0.00 O ATOM 288 CB ASN A 22 -4.024 6.484 -4.876 1.00 0.00 C ATOM 289 CG ASN A 22 -4.085 5.365 -5.899 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.222 4.488 -5.927 1.00 0.00 O ATOM 291 ND2 ASN A 22 -5.108 5.390 -6.744 1.00 0.00 N ATOM 0 H ASN A 22 -5.638 8.691 -3.493 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.096 7.053 -4.946 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.692 7.400 -5.364 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.279 6.239 -4.119 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.202 4.663 -7.453 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.801 6.137 -6.684 1.00 0.00 H new ATOM 298 N PRO A 23 -7.183 5.396 -3.212 1.00 0.00 N ATOM 299 CA PRO A 23 -7.798 4.217 -2.587 1.00 0.00 C ATOM 300 C PRO A 23 -7.634 2.950 -3.425 1.00 0.00 C ATOM 301 O PRO A 23 -7.845 1.842 -2.934 1.00 0.00 O ATOM 302 CB PRO A 23 -9.279 4.594 -2.483 1.00 0.00 C ATOM 303 CG PRO A 23 -9.299 6.083 -2.517 1.00 0.00 C ATOM 304 CD PRO A 23 -8.154 6.488 -3.401 1.00 0.00 C ATOM 0 HA PRO A 23 -7.332 3.985 -1.629 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.853 4.172 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.720 4.214 -1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.246 6.452 -2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.186 6.498 -1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -8.461 6.578 -4.443 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.739 7.452 -3.107 1.00 0.00 H new ATOM 312 N THR A 24 -7.263 3.118 -4.693 1.00 0.00 N ATOM 313 CA THR A 24 -7.079 1.986 -5.596 1.00 0.00 C ATOM 314 C THR A 24 -6.176 0.917 -4.983 1.00 0.00 C ATOM 315 O THR A 24 -6.264 -0.256 -5.342 1.00 0.00 O ATOM 316 CB THR A 24 -6.491 2.459 -6.926 1.00 0.00 C ATOM 317 OG1 THR A 24 -7.289 3.483 -7.493 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.365 1.354 -7.952 1.00 0.00 C ATOM 0 H THR A 24 -7.084 4.028 -5.117 1.00 0.00 H new ATOM 0 HA THR A 24 -8.059 1.542 -5.769 1.00 0.00 H new ATOM 0 HB THR A 24 -5.493 2.825 -6.685 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.895 3.773 -8.342 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.941 1.758 -8.872 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.713 0.571 -7.565 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.350 0.936 -8.159 1.00 0.00 H new ATOM 326 N CYS A 25 -5.307 1.322 -4.057 1.00 0.00 N ATOM 327 CA CYS A 25 -4.398 0.381 -3.409 1.00 0.00 C ATOM 328 C CYS A 25 -5.165 -0.799 -2.822 1.00 0.00 C ATOM 329 O CYS A 25 -4.671 -1.926 -2.807 1.00 0.00 O ATOM 330 CB CYS A 25 -3.585 1.067 -2.308 1.00 0.00 C ATOM 331 SG CYS A 25 -2.269 0.016 -1.609 1.00 0.00 S ATOM 0 H CYS A 25 -5.214 2.288 -3.742 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.711 0.013 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.137 1.975 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.259 1.372 -1.507 1.00 0.00 H new ATOM 336 N ASN A 26 -6.378 -0.536 -2.347 1.00 0.00 N ATOM 337 CA ASN A 26 -7.215 -1.583 -1.767 1.00 0.00 C ATOM 338 C ASN A 26 -7.356 -2.750 -2.738 1.00 0.00 C ATOM 339 O ASN A 26 -7.049 -3.894 -2.402 1.00 0.00 O ATOM 340 CB ASN A 26 -8.594 -1.027 -1.411 1.00 0.00 C ATOM 341 CG ASN A 26 -8.511 0.195 -0.518 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.503 0.424 0.149 1.00 0.00 O ATOM 343 ND2 ASN A 26 -9.576 0.988 -0.502 1.00 0.00 N ATOM 0 H ASN A 26 -6.804 0.391 -2.352 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.736 -1.941 -0.856 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.126 -0.769 -2.327 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.177 -1.801 -0.911 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.579 1.826 0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.391 0.759 -1.071 1.00 0.00 H new ATOM 350 N HIS A 27 -7.813 -2.448 -3.949 1.00 0.00 N ATOM 351 CA HIS A 27 -7.984 -3.467 -4.976 1.00 0.00 C ATOM 352 C HIS A 27 -6.626 -3.924 -5.499 1.00 0.00 C ATOM 353 O HIS A 27 -6.401 -5.116 -5.716 1.00 0.00 O ATOM 354 CB HIS A 27 -8.835 -2.923 -6.126 1.00 0.00 C ATOM 355 CG HIS A 27 -10.113 -3.677 -6.333 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.224 -5.038 -6.141 1.00 0.00 N ATOM 357 CD2 HIS A 27 -11.340 -3.252 -6.718 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.463 -5.418 -6.398 1.00 0.00 C ATOM 359 NE2 HIS A 27 -12.160 -4.353 -6.750 1.00 0.00 N ATOM 0 H HIS A 27 -8.071 -1.506 -4.242 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.496 -4.323 -4.535 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -9.068 -1.876 -5.931 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.251 -2.954 -7.046 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.621 -2.237 -6.956 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.841 -6.427 -6.332 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.148 -4.349 -7.004 1.00 0.00 H new ATOM 368 N VAL A 28 -5.722 -2.967 -5.694 1.00 0.00 N ATOM 369 CA VAL A 28 -4.383 -3.264 -6.189 1.00 0.00 C ATOM 370 C VAL A 28 -3.679 -4.280 -5.293 1.00 0.00 C ATOM 371 O VAL A 28 -3.157 -5.287 -5.772 1.00 0.00 O ATOM 372 CB VAL A 28 -3.521 -1.988 -6.283 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.166 -2.297 -6.904 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.247 -0.913 -7.080 1.00 0.00 C ATOM 0 H VAL A 28 -5.894 -1.978 -5.516 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.500 -3.685 -7.187 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.352 -1.612 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.575 -1.383 -6.961 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.643 -3.030 -6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.309 -2.699 -7.907 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.625 -0.020 -7.137 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.448 -1.280 -8.087 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.189 -0.669 -6.588 1.00 0.00 H new ATOM 384 N CYS A 29 -3.669 -4.010 -3.993 1.00 0.00 N ATOM 385 CA CYS A 29 -3.031 -4.901 -3.032 1.00 0.00 C ATOM 386 C CYS A 29 -3.820 -6.199 -2.886 1.00 0.00 C ATOM 387 O CYS A 29 -3.241 -7.277 -2.778 1.00 0.00 O ATOM 388 CB CYS A 29 -2.902 -4.215 -1.670 1.00 0.00 C ATOM 389 SG CYS A 29 -1.298 -3.395 -1.398 1.00 0.00 S ATOM 0 H CYS A 29 -4.096 -3.181 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.035 -5.140 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.697 -3.476 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.056 -4.956 -0.886 1.00 0.00 H new ATOM 394 N GLU A 30 -5.143 -6.084 -2.876 1.00 0.00 N ATOM 395 CA GLU A 30 -6.011 -7.251 -2.734 1.00 0.00 C ATOM 396 C GLU A 30 -6.145 -8.027 -4.046 1.00 0.00 C ATOM 397 O GLU A 30 -6.851 -9.034 -4.104 1.00 0.00 O ATOM 398 CB GLU A 30 -7.395 -6.817 -2.246 1.00 0.00 C ATOM 399 CG GLU A 30 -8.365 -7.972 -2.055 1.00 0.00 C ATOM 400 CD GLU A 30 -9.438 -7.667 -1.029 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.084 -7.332 0.120 1.00 0.00 O ATOM 402 OE2 GLU A 30 -10.635 -7.763 -1.376 1.00 0.00 O ATOM 0 H GLU A 30 -5.639 -5.197 -2.964 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.552 -7.914 -2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.287 -6.285 -1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.819 -6.113 -2.962 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.836 -8.208 -3.009 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.812 -8.859 -1.745 1.00 0.00 H new ATOM 409 N LYS A 31 -5.477 -7.559 -5.099 1.00 0.00 N ATOM 410 CA LYS A 31 -5.548 -8.226 -6.397 1.00 0.00 C ATOM 411 C LYS A 31 -4.227 -8.900 -6.755 1.00 0.00 C ATOM 412 O LYS A 31 -4.174 -10.113 -6.955 1.00 0.00 O ATOM 413 CB LYS A 31 -5.930 -7.223 -7.487 1.00 0.00 C ATOM 414 CG LYS A 31 -7.420 -6.927 -7.546 1.00 0.00 C ATOM 415 CD LYS A 31 -8.204 -8.119 -8.071 1.00 0.00 C ATOM 416 CE LYS A 31 -9.686 -7.803 -8.200 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.537 -8.885 -7.632 1.00 0.00 N ATOM 0 H LYS A 31 -4.886 -6.728 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.314 -8.998 -6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.389 -6.292 -7.318 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.606 -7.609 -8.454 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.779 -6.663 -6.551 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.595 -6.064 -8.188 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.809 -8.415 -9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.070 -8.967 -7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.903 -6.865 -7.689 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.936 -7.659 -9.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -11.540 -8.631 -7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.349 -9.775 -8.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.317 -9.006 -6.623 1.00 0.00 H new ATOM 431 N LYS A 32 -3.165 -8.106 -6.853 1.00 0.00 N ATOM 432 CA LYS A 32 -1.850 -8.631 -7.209 1.00 0.00 C ATOM 433 C LYS A 32 -1.023 -8.962 -5.973 1.00 0.00 C ATOM 434 O LYS A 32 -0.246 -9.916 -5.974 1.00 0.00 O ATOM 435 CB LYS A 32 -1.099 -7.622 -8.075 1.00 0.00 C ATOM 436 CG LYS A 32 -0.963 -6.260 -7.421 1.00 0.00 C ATOM 437 CD LYS A 32 0.233 -5.494 -7.966 1.00 0.00 C ATOM 438 CE LYS A 32 -0.183 -4.508 -9.045 1.00 0.00 C ATOM 439 NZ LYS A 32 0.828 -4.420 -10.134 1.00 0.00 N ATOM 0 H LYS A 32 -3.188 -7.099 -6.691 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.004 -9.553 -7.769 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.106 -8.012 -8.298 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.619 -7.511 -9.027 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.872 -5.683 -7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.857 -6.382 -6.343 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.725 -4.960 -7.153 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.961 -6.196 -8.374 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.143 -4.811 -9.464 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.326 -3.523 -8.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.568 -3.655 -10.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.763 -4.222 -9.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.860 -5.322 -10.651 1.00 0.00 H new ATOM 453 N ALA A 33 -1.198 -8.178 -4.919 1.00 0.00 N ATOM 454 CA ALA A 33 -0.470 -8.404 -3.681 1.00 0.00 C ATOM 455 C ALA A 33 -1.332 -9.185 -2.696 1.00 0.00 C ATOM 456 O ALA A 33 -0.978 -9.341 -1.527 1.00 0.00 O ATOM 457 CB ALA A 33 -0.030 -7.078 -3.076 1.00 0.00 C ATOM 0 H ALA A 33 -1.836 -7.382 -4.897 1.00 0.00 H new ATOM 0 HA ALA A 33 0.420 -8.993 -3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.514 -7.263 -2.150 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.618 -6.555 -3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.907 -6.465 -2.866 1.00 0.00 H new ATOM 463 N GLY A 34 -2.467 -9.677 -3.188 1.00 0.00 N ATOM 464 CA GLY A 34 -3.375 -10.441 -2.361 1.00 0.00 C ATOM 465 C GLY A 34 -3.818 -9.684 -1.123 1.00 0.00 C ATOM 466 O GLY A 34 -3.216 -8.675 -0.754 1.00 0.00 O ATOM 0 H GLY A 34 -2.772 -9.556 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.252 -10.714 -2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.891 -11.370 -2.060 1.00 0.00 H new ATOM 470 N SER A 35 -4.872 -10.171 -0.477 1.00 0.00 N ATOM 471 CA SER A 35 -5.390 -9.532 0.727 1.00 0.00 C ATOM 472 C SER A 35 -5.012 -10.328 1.972 1.00 0.00 C ATOM 473 O SER A 35 -5.857 -10.980 2.586 1.00 0.00 O ATOM 474 CB SER A 35 -6.911 -9.387 0.639 1.00 0.00 C ATOM 475 OG SER A 35 -7.491 -10.486 -0.042 1.00 0.00 O ATOM 0 H SER A 35 -5.384 -11.005 -0.766 1.00 0.00 H new ATOM 0 HA SER A 35 -4.943 -8.541 0.804 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.331 -9.315 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.162 -8.461 0.121 1.00 0.00 H new ATOM 0 HG SER A 35 -8.463 -10.369 -0.083 1.00 0.00 H new ATOM 481 N ASP A 36 -3.736 -10.267 2.340 1.00 0.00 N ATOM 482 CA ASP A 36 -3.243 -10.980 3.513 1.00 0.00 C ATOM 483 C ASP A 36 -2.129 -10.191 4.196 1.00 0.00 C ATOM 484 O ASP A 36 -2.337 -9.596 5.253 1.00 0.00 O ATOM 485 CB ASP A 36 -2.738 -12.370 3.117 1.00 0.00 C ATOM 486 CG ASP A 36 -3.480 -13.479 3.838 1.00 0.00 C ATOM 487 OD1 ASP A 36 -4.644 -13.257 4.232 1.00 0.00 O ATOM 488 OD2 ASP A 36 -2.897 -14.570 4.008 1.00 0.00 O ATOM 0 H ASP A 36 -3.025 -9.731 1.843 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.068 -11.092 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.849 -12.501 2.041 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.673 -12.444 3.339 1.00 0.00 H new ATOM 493 N TYR A 37 -0.948 -10.188 3.585 1.00 0.00 N ATOM 494 CA TYR A 37 0.193 -9.468 4.138 1.00 0.00 C ATOM 495 C TYR A 37 0.364 -8.114 3.455 1.00 0.00 C ATOM 496 O TYR A 37 0.957 -8.013 2.376 1.00 0.00 O ATOM 497 CB TYR A 37 1.470 -10.297 3.997 1.00 0.00 C ATOM 498 CG TYR A 37 2.319 -10.323 5.248 1.00 0.00 C ATOM 499 CD1 TYR A 37 3.017 -9.194 5.659 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.420 -11.474 6.018 1.00 0.00 C ATOM 501 CE1 TYR A 37 3.794 -9.213 6.802 1.00 0.00 C ATOM 502 CE2 TYR A 37 3.194 -11.500 7.163 1.00 0.00 C ATOM 503 CZ TYR A 37 3.879 -10.368 7.550 1.00 0.00 C ATOM 504 OH TYR A 37 4.652 -10.391 8.689 1.00 0.00 O ATOM 0 H TYR A 37 -0.757 -10.675 2.709 1.00 0.00 H new ATOM 0 HA TYR A 37 0.003 -9.296 5.198 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.201 -11.319 3.729 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.063 -9.897 3.174 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.951 -8.287 5.076 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.885 -12.363 5.718 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.332 -8.328 7.108 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.262 -12.403 7.752 1.00 0.00 H new ATOM 0 HH TYR A 37 4.603 -11.279 9.100 1.00 0.00 H new ATOM 514 N GLY A 38 -0.161 -7.075 4.093 1.00 0.00 N ATOM 515 CA GLY A 38 -0.063 -5.736 3.546 1.00 0.00 C ATOM 516 C GLY A 38 0.142 -4.690 4.623 1.00 0.00 C ATOM 517 O GLY A 38 -0.534 -4.711 5.651 1.00 0.00 O ATOM 0 H GLY A 38 -0.655 -7.137 4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.766 -5.694 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.970 -5.507 2.987 1.00 0.00 H new ATOM 521 N TYR A 39 1.077 -3.776 4.390 1.00 0.00 N ATOM 522 CA TYR A 39 1.363 -2.724 5.357 1.00 0.00 C ATOM 523 C TYR A 39 1.392 -1.355 4.688 1.00 0.00 C ATOM 524 O TYR A 39 1.798 -1.222 3.534 1.00 0.00 O ATOM 525 CB TYR A 39 2.697 -2.986 6.070 1.00 0.00 C ATOM 526 CG TYR A 39 3.767 -3.586 5.182 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.658 -4.888 4.713 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.889 -2.849 4.816 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.633 -5.441 3.905 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.870 -3.396 4.007 1.00 0.00 C ATOM 531 CZ TYR A 39 5.736 -4.691 3.555 1.00 0.00 C ATOM 532 OH TYR A 39 6.707 -5.239 2.749 1.00 0.00 O ATOM 0 H TYR A 39 1.647 -3.742 3.545 1.00 0.00 H new ATOM 0 HA TYR A 39 0.562 -2.731 6.096 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.067 -2.047 6.482 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.521 -3.656 6.912 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.796 -5.479 4.984 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.996 -1.834 5.169 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.532 -6.456 3.549 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.735 -2.811 3.732 1.00 0.00 H new ATOM 0 HH TYR A 39 7.567 -5.229 3.219 1.00 0.00 H new ATOM 542 N CYS A 40 0.963 -0.341 5.428 1.00 0.00 N ATOM 543 CA CYS A 40 0.940 1.028 4.926 1.00 0.00 C ATOM 544 C CYS A 40 1.571 1.967 5.946 1.00 0.00 C ATOM 545 O CYS A 40 1.488 1.732 7.151 1.00 0.00 O ATOM 546 CB CYS A 40 -0.497 1.465 4.629 1.00 0.00 C ATOM 547 SG CYS A 40 -0.780 1.946 2.895 1.00 0.00 S ATOM 0 H CYS A 40 0.624 -0.442 6.385 1.00 0.00 H new ATOM 0 HA CYS A 40 1.514 1.070 4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.174 0.650 4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.751 2.305 5.275 1.00 0.00 H new ATOM 552 N TYR A 41 2.201 3.029 5.463 1.00 0.00 N ATOM 553 CA TYR A 41 2.842 3.992 6.346 1.00 0.00 C ATOM 554 C TYR A 41 2.295 5.402 6.088 1.00 0.00 C ATOM 555 O TYR A 41 1.144 5.685 6.419 1.00 0.00 O ATOM 556 CB TYR A 41 4.367 3.928 6.175 1.00 0.00 C ATOM 557 CG TYR A 41 5.134 4.356 7.405 1.00 0.00 C ATOM 558 CD1 TYR A 41 5.259 3.505 8.496 1.00 0.00 C ATOM 559 CD2 TYR A 41 5.733 5.607 7.475 1.00 0.00 C ATOM 560 CE1 TYR A 41 5.959 3.890 9.624 1.00 0.00 C ATOM 561 CE2 TYR A 41 6.437 5.998 8.599 1.00 0.00 C ATOM 562 CZ TYR A 41 6.547 5.135 9.669 1.00 0.00 C ATOM 563 OH TYR A 41 7.245 5.521 10.790 1.00 0.00 O ATOM 0 H TYR A 41 2.282 3.245 4.469 1.00 0.00 H new ATOM 0 HA TYR A 41 2.613 3.740 7.381 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.652 2.908 5.916 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.657 4.563 5.338 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.802 2.527 8.462 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.648 6.285 6.639 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.044 3.218 10.465 1.00 0.00 H new ATOM 0 HE2 TYR A 41 6.898 6.974 8.639 1.00 0.00 H new ATOM 0 HH TYR A 41 7.598 6.426 10.660 1.00 0.00 H new ATOM 573 N ALA A 42 3.100 6.285 5.496 1.00 0.00 N ATOM 574 CA ALA A 42 2.650 7.640 5.212 1.00 0.00 C ATOM 575 C ALA A 42 2.156 7.754 3.766 1.00 0.00 C ATOM 576 O ALA A 42 1.106 7.213 3.422 1.00 0.00 O ATOM 577 CB ALA A 42 3.768 8.633 5.501 1.00 0.00 C ATOM 0 H ALA A 42 4.058 6.085 5.208 1.00 0.00 H new ATOM 0 HA ALA A 42 1.809 7.878 5.864 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.422 9.644 5.285 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.054 8.564 6.550 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.630 8.403 4.874 1.00 0.00 H new ATOM 583 N TRP A 43 2.911 8.457 2.923 1.00 0.00 N ATOM 584 CA TRP A 43 2.538 8.631 1.524 1.00 0.00 C ATOM 585 C TRP A 43 3.066 7.479 0.666 1.00 0.00 C ATOM 586 O TRP A 43 3.840 7.692 -0.268 1.00 0.00 O ATOM 587 CB TRP A 43 3.074 9.971 1.004 1.00 0.00 C ATOM 588 CG TRP A 43 2.024 10.844 0.393 1.00 0.00 C ATOM 589 CD1 TRP A 43 0.880 11.293 0.988 1.00 0.00 C ATOM 590 CD2 TRP A 43 2.023 11.383 -0.935 1.00 0.00 C ATOM 591 NE1 TRP A 43 0.166 12.072 0.110 1.00 0.00 N ATOM 592 CE2 TRP A 43 0.847 12.144 -1.076 1.00 0.00 C ATOM 593 CE3 TRP A 43 2.902 11.294 -2.018 1.00 0.00 C ATOM 594 CZ2 TRP A 43 0.530 12.811 -2.256 1.00 0.00 C ATOM 595 CZ3 TRP A 43 2.585 11.958 -3.189 1.00 0.00 C ATOM 596 CH2 TRP A 43 1.408 12.708 -3.299 1.00 0.00 C ATOM 0 H TRP A 43 3.784 8.914 3.186 1.00 0.00 H new ATOM 0 HA TRP A 43 1.450 8.629 1.456 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.546 10.507 1.827 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.850 9.779 0.263 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.580 11.069 2.001 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.727 12.524 0.309 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.812 10.717 -1.942 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -0.378 13.390 -2.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 3.257 11.897 -4.033 1.00 0.00 H new ATOM 0 HH2 TRP A 43 1.189 13.216 -4.227 1.00 0.00 H new ATOM 607 N THR A 44 2.645 6.256 0.984 1.00 0.00 N ATOM 608 CA THR A 44 3.085 5.083 0.232 1.00 0.00 C ATOM 609 C THR A 44 2.316 3.831 0.645 1.00 0.00 C ATOM 610 O THR A 44 1.853 3.717 1.781 1.00 0.00 O ATOM 611 CB THR A 44 4.585 4.861 0.429 1.00 0.00 C ATOM 612 OG1 THR A 44 4.992 3.638 -0.157 1.00 0.00 O ATOM 613 CG2 THR A 44 4.999 4.834 1.885 1.00 0.00 C ATOM 0 H THR A 44 2.005 6.053 1.751 1.00 0.00 H new ATOM 0 HA THR A 44 2.882 5.271 -0.822 1.00 0.00 H new ATOM 0 HB THR A 44 5.069 5.710 -0.054 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.955 3.515 -0.022 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.075 4.673 1.954 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.743 5.784 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.477 4.025 2.397 1.00 0.00 H new ATOM 621 N CYS A 45 2.186 2.895 -0.291 1.00 0.00 N ATOM 622 CA CYS A 45 1.470 1.645 -0.044 1.00 0.00 C ATOM 623 C CYS A 45 2.401 0.440 -0.174 1.00 0.00 C ATOM 624 O CYS A 45 2.954 0.184 -1.242 1.00 0.00 O ATOM 625 CB CYS A 45 0.312 1.508 -1.038 1.00 0.00 C ATOM 626 SG CYS A 45 -1.319 1.219 -0.277 1.00 0.00 S ATOM 0 H CYS A 45 2.569 2.979 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 45 1.083 1.671 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.260 2.414 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.531 0.685 -1.718 1.00 0.00 H new ATOM 631 N TYR A 46 2.554 -0.304 0.916 1.00 0.00 N ATOM 632 CA TYR A 46 3.400 -1.494 0.923 1.00 0.00 C ATOM 633 C TYR A 46 2.536 -2.750 0.984 1.00 0.00 C ATOM 634 O TYR A 46 1.426 -2.717 1.515 1.00 0.00 O ATOM 635 CB TYR A 46 4.350 -1.461 2.115 1.00 0.00 C ATOM 636 CG TYR A 46 5.651 -0.744 1.838 1.00 0.00 C ATOM 637 CD1 TYR A 46 6.577 -1.270 0.947 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.955 0.454 2.470 1.00 0.00 C ATOM 639 CE1 TYR A 46 7.769 -0.620 0.692 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.144 1.111 2.220 1.00 0.00 C ATOM 641 CZ TYR A 46 8.048 0.570 1.331 1.00 0.00 C ATOM 642 OH TYR A 46 9.233 1.222 1.083 1.00 0.00 O ATOM 0 H TYR A 46 2.102 -0.104 1.809 1.00 0.00 H new ATOM 0 HA TYR A 46 3.987 -1.509 0.005 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.850 -0.976 2.953 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.568 -2.484 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 46 6.362 -2.202 0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.250 0.879 3.169 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.479 -1.042 -0.004 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.364 2.044 2.718 1.00 0.00 H new ATOM 0 HH TYR A 46 9.664 1.451 1.933 1.00 0.00 H new ATOM 652 N CYS A 47 3.036 -3.855 0.437 1.00 0.00 N ATOM 653 CA CYS A 47 2.270 -5.101 0.441 1.00 0.00 C ATOM 654 C CYS A 47 3.151 -6.306 0.130 1.00 0.00 C ATOM 655 O CYS A 47 4.365 -6.184 -0.006 1.00 0.00 O ATOM 656 CB CYS A 47 1.134 -5.013 -0.582 1.00 0.00 C ATOM 657 SG CYS A 47 -0.457 -4.461 0.113 1.00 0.00 S ATOM 0 H CYS A 47 3.952 -3.916 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 47 1.859 -5.237 1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.428 -4.327 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.997 -5.992 -1.041 1.00 0.00 H new ATOM 662 N GLU A 48 2.521 -7.476 0.021 1.00 0.00 N ATOM 663 CA GLU A 48 3.242 -8.708 -0.281 1.00 0.00 C ATOM 664 C GLU A 48 2.810 -9.273 -1.634 1.00 0.00 C ATOM 665 O GLU A 48 1.676 -9.069 -2.067 1.00 0.00 O ATOM 666 CB GLU A 48 3.012 -9.746 0.822 1.00 0.00 C ATOM 667 CG GLU A 48 1.646 -10.426 0.767 1.00 0.00 C ATOM 668 CD GLU A 48 1.743 -11.934 0.882 1.00 0.00 C ATOM 669 OE1 GLU A 48 2.691 -12.514 0.311 1.00 0.00 O ATOM 670 OE2 GLU A 48 0.871 -12.536 1.542 1.00 0.00 O ATOM 0 H GLU A 48 1.515 -7.594 0.137 1.00 0.00 H new ATOM 0 HA GLU A 48 4.306 -8.475 -0.329 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.788 -10.509 0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.125 -9.261 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 48 1.020 -10.043 1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 48 1.152 -10.167 -0.170 1.00 0.00 H new ATOM 677 N HIS A 49 3.715 -9.991 -2.291 1.00 0.00 N ATOM 678 CA HIS A 49 3.423 -10.593 -3.588 1.00 0.00 C ATOM 679 C HIS A 49 3.212 -9.528 -4.661 1.00 0.00 C ATOM 680 O HIS A 49 2.161 -9.475 -5.302 1.00 0.00 O ATOM 681 CB HIS A 49 2.187 -11.492 -3.493 1.00 0.00 C ATOM 682 CG HIS A 49 1.964 -12.333 -4.711 1.00 0.00 C ATOM 683 ND1 HIS A 49 2.994 -12.822 -5.488 1.00 0.00 N ATOM 684 CD2 HIS A 49 0.820 -12.772 -5.287 1.00 0.00 C ATOM 685 CE1 HIS A 49 2.494 -13.524 -6.489 1.00 0.00 C ATOM 686 NE2 HIS A 49 1.177 -13.510 -6.389 1.00 0.00 N ATOM 0 H HIS A 49 4.658 -10.171 -1.946 1.00 0.00 H new ATOM 0 HA HIS A 49 4.284 -11.197 -3.874 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.288 -12.144 -2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.308 -10.870 -3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -0.186 -12.578 -4.944 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.064 -14.024 -7.258 1.00 0.00 H new ATOM 0 HE2 HIS A 49 0.530 -13.973 -7.027 1.00 0.00 H new ATOM 695 N VAL A 50 4.222 -8.688 -4.860 1.00 0.00 N ATOM 696 CA VAL A 50 4.154 -7.631 -5.865 1.00 0.00 C ATOM 697 C VAL A 50 5.501 -7.454 -6.545 1.00 0.00 C ATOM 698 O VAL A 50 5.592 -7.386 -7.771 1.00 0.00 O ATOM 699 CB VAL A 50 3.714 -6.288 -5.255 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.243 -6.328 -4.875 1.00 0.00 C ATOM 701 CG2 VAL A 50 4.574 -5.941 -4.052 1.00 0.00 C ATOM 0 H VAL A 50 5.098 -8.718 -4.339 1.00 0.00 H new ATOM 0 HA VAL A 50 3.408 -7.936 -6.599 1.00 0.00 H new ATOM 0 HB VAL A 50 3.849 -5.509 -6.005 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.952 -5.369 -4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.643 -6.525 -5.763 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.078 -7.118 -4.143 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.248 -4.988 -3.634 1.00 0.00 H new ATOM 0 HG22 VAL A 50 4.475 -6.721 -3.297 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.617 -5.864 -4.360 1.00 0.00 H new ATOM 711 N ALA A 51 6.545 -7.397 -5.738 1.00 0.00 N ATOM 712 CA ALA A 51 7.903 -7.246 -6.245 1.00 0.00 C ATOM 713 C ALA A 51 8.287 -8.449 -7.097 1.00 0.00 C ATOM 714 O ALA A 51 9.136 -8.355 -7.985 1.00 0.00 O ATOM 715 CB ALA A 51 8.880 -7.079 -5.093 1.00 0.00 C ATOM 0 H ALA A 51 6.480 -7.453 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 51 7.945 -6.353 -6.868 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.890 -6.967 -5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.615 -6.193 -4.517 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.836 -7.957 -4.449 1.00 0.00 H new ATOM 721 N GLU A 52 7.647 -9.578 -6.819 1.00 0.00 N ATOM 722 CA GLU A 52 7.899 -10.811 -7.547 1.00 0.00 C ATOM 723 C GLU A 52 7.558 -10.655 -9.025 1.00 0.00 C ATOM 724 O GLU A 52 7.668 -9.565 -9.586 1.00 0.00 O ATOM 725 CB GLU A 52 7.082 -11.945 -6.925 1.00 0.00 C ATOM 726 CG GLU A 52 7.847 -13.255 -6.811 1.00 0.00 C ATOM 727 CD GLU A 52 9.154 -13.107 -6.055 1.00 0.00 C ATOM 728 OE1 GLU A 52 9.409 -12.009 -5.517 1.00 0.00 O ATOM 729 OE2 GLU A 52 9.924 -14.089 -6.003 1.00 0.00 O ATOM 0 H GLU A 52 6.943 -9.663 -6.086 1.00 0.00 H new ATOM 0 HA GLU A 52 8.960 -11.049 -7.476 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.750 -11.640 -5.933 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.187 -12.108 -7.525 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.222 -13.993 -6.307 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.052 -13.639 -7.810 1.00 0.00 H new ATOM 736 N GLY A 53 7.149 -11.757 -9.649 1.00 0.00 N ATOM 737 CA GLY A 53 6.800 -11.740 -11.063 1.00 0.00 C ATOM 738 C GLY A 53 5.989 -10.519 -11.470 1.00 0.00 C ATOM 739 O GLY A 53 6.082 -10.061 -12.609 1.00 0.00 O ATOM 0 H GLY A 53 7.052 -12.667 -9.199 1.00 0.00 H new ATOM 0 HA2 GLY A 53 7.714 -11.774 -11.656 1.00 0.00 H new ATOM 0 HA3 GLY A 53 6.232 -12.640 -11.300 1.00 0.00 H new ATOM 743 N THR A 54 5.195 -9.992 -10.543 1.00 0.00 N ATOM 744 CA THR A 54 4.370 -8.820 -10.823 1.00 0.00 C ATOM 745 C THR A 54 5.239 -7.612 -11.169 1.00 0.00 C ATOM 746 O THR A 54 6.435 -7.750 -11.427 1.00 0.00 O ATOM 747 CB THR A 54 3.475 -8.498 -9.622 1.00 0.00 C ATOM 748 OG1 THR A 54 3.466 -9.572 -8.699 1.00 0.00 O ATOM 749 CG2 THR A 54 2.039 -8.214 -10.008 1.00 0.00 C ATOM 0 H THR A 54 5.105 -10.356 -9.594 1.00 0.00 H new ATOM 0 HA THR A 54 3.740 -9.048 -11.683 1.00 0.00 H new ATOM 0 HB THR A 54 3.902 -7.599 -9.177 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.677 -9.501 -8.122 1.00 0.00 H new ATOM 0 HG21 THR A 54 1.458 -7.993 -9.112 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.006 -7.358 -10.682 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.617 -9.086 -10.508 1.00 0.00 H new ATOM 757 N VAL A 55 4.630 -6.429 -11.177 1.00 0.00 N ATOM 758 CA VAL A 55 5.351 -5.200 -11.495 1.00 0.00 C ATOM 759 C VAL A 55 4.847 -4.028 -10.657 1.00 0.00 C ATOM 760 O VAL A 55 3.679 -3.981 -10.272 1.00 0.00 O ATOM 761 CB VAL A 55 5.221 -4.847 -12.990 1.00 0.00 C ATOM 762 CG1 VAL A 55 3.765 -4.604 -13.359 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.076 -3.636 -13.332 1.00 0.00 C ATOM 0 H VAL A 55 3.641 -6.296 -10.967 1.00 0.00 H new ATOM 0 HA VAL A 55 6.400 -5.379 -11.261 1.00 0.00 H new ATOM 0 HB VAL A 55 5.582 -5.693 -13.575 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.695 -4.356 -14.418 1.00 0.00 H new ATOM 0 HG12 VAL A 55 3.184 -5.504 -13.157 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.372 -3.778 -12.766 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.970 -3.403 -14.392 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.751 -2.782 -12.739 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.121 -3.854 -13.111 1.00 0.00 H new ATOM 773 N LEU A 56 5.741 -3.081 -10.381 1.00 0.00 N ATOM 774 CA LEU A 56 5.395 -1.902 -9.592 1.00 0.00 C ATOM 775 C LEU A 56 6.278 -0.719 -9.972 1.00 0.00 C ATOM 776 O LEU A 56 7.491 -0.863 -10.125 1.00 0.00 O ATOM 777 CB LEU A 56 5.522 -2.188 -8.088 1.00 0.00 C ATOM 778 CG LEU A 56 6.601 -3.201 -7.688 1.00 0.00 C ATOM 779 CD1 LEU A 56 6.188 -4.611 -8.082 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.942 -2.838 -8.310 1.00 0.00 C ATOM 0 H LEU A 56 6.712 -3.108 -10.693 1.00 0.00 H new ATOM 0 HA LEU A 56 4.357 -1.651 -9.811 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.725 -1.248 -7.575 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.560 -2.548 -7.724 1.00 0.00 H new ATOM 0 HG LEU A 56 6.711 -3.169 -6.604 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.968 -5.314 -7.789 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.257 -4.871 -7.579 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.043 -4.659 -9.161 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.692 -3.571 -8.012 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.850 -2.834 -9.396 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.246 -1.849 -7.968 1.00 0.00 H new ATOM 792 N TRP A 57 5.664 0.450 -10.124 1.00 0.00 N ATOM 793 CA TRP A 57 6.401 1.654 -10.487 1.00 0.00 C ATOM 794 C TRP A 57 5.598 2.911 -10.161 1.00 0.00 C ATOM 795 O TRP A 57 5.714 3.928 -10.845 1.00 0.00 O ATOM 796 CB TRP A 57 6.764 1.628 -11.974 1.00 0.00 C ATOM 797 CG TRP A 57 7.921 0.727 -12.282 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.976 -0.237 -13.248 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.187 0.700 -11.614 1.00 0.00 C ATOM 800 NE1 TRP A 57 9.201 -0.861 -13.220 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.962 -0.304 -12.226 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.742 1.428 -10.559 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.260 -0.597 -11.815 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.030 1.137 -10.151 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.776 0.132 -10.778 1.00 0.00 C ATOM 0 H TRP A 57 4.661 0.589 -10.002 1.00 0.00 H new ATOM 0 HA TRP A 57 7.319 1.677 -9.899 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.896 1.304 -12.548 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.002 2.640 -12.301 1.00 0.00 H new ATOM 0 HD1 TRP A 57 7.175 -0.474 -13.933 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.496 -1.616 -13.839 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.174 2.206 -10.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.838 -1.371 -12.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.468 1.694 -9.336 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.780 -0.072 -10.436 1.00 0.00 H new ATOM 816 N GLY A 58 4.790 2.835 -9.107 1.00 0.00 N ATOM 817 CA GLY A 58 3.987 3.975 -8.702 1.00 0.00 C ATOM 818 C GLY A 58 2.615 3.992 -9.348 1.00 0.00 C ATOM 819 O GLY A 58 2.498 4.029 -10.573 1.00 0.00 O ATOM 0 H GLY A 58 4.677 2.004 -8.526 1.00 0.00 H new ATOM 0 HA2 GLY A 58 3.872 3.965 -7.618 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.515 4.894 -8.958 1.00 0.00 H new ATOM 823 N ASP A 59 1.574 3.976 -8.520 1.00 0.00 N ATOM 824 CA ASP A 59 0.201 4.001 -9.014 1.00 0.00 C ATOM 825 C ASP A 59 -0.312 5.444 -9.088 1.00 0.00 C ATOM 826 O ASP A 59 0.246 6.264 -9.817 1.00 0.00 O ATOM 827 CB ASP A 59 -0.695 3.138 -8.119 1.00 0.00 C ATOM 828 CG ASP A 59 -0.296 1.675 -8.141 1.00 0.00 C ATOM 829 OD1 ASP A 59 0.851 1.379 -8.537 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.131 0.826 -7.764 1.00 0.00 O ATOM 0 H ASP A 59 1.655 3.946 -7.504 1.00 0.00 H new ATOM 0 HA ASP A 59 0.176 3.585 -10.021 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.647 3.510 -7.095 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.731 3.234 -8.445 1.00 0.00 H new ATOM 835 N SER A 60 -1.365 5.760 -8.334 1.00 0.00 N ATOM 836 CA SER A 60 -1.919 7.108 -8.334 1.00 0.00 C ATOM 837 C SER A 60 -1.417 7.902 -7.128 1.00 0.00 C ATOM 838 O SER A 60 -1.378 9.132 -7.157 1.00 0.00 O ATOM 839 CB SER A 60 -3.449 7.056 -8.332 1.00 0.00 C ATOM 840 OG SER A 60 -3.990 7.922 -9.315 1.00 0.00 O ATOM 0 H SER A 60 -1.847 5.103 -7.720 1.00 0.00 H new ATOM 0 HA SER A 60 -1.585 7.612 -9.241 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.782 6.035 -8.520 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.824 7.338 -7.348 1.00 0.00 H new ATOM 0 HG SER A 60 -4.968 7.869 -9.295 1.00 0.00 H new ATOM 846 N GLY A 61 -1.031 7.189 -6.072 1.00 0.00 N ATOM 847 CA GLY A 61 -0.534 7.845 -4.876 1.00 0.00 C ATOM 848 C GLY A 61 0.981 7.937 -4.850 1.00 0.00 C ATOM 849 O GLY A 61 1.584 8.034 -3.781 1.00 0.00 O ATOM 0 H GLY A 61 -1.054 6.170 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.957 8.848 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -0.877 7.299 -3.997 1.00 0.00 H new ATOM 853 N THR A 62 1.597 7.904 -6.028 1.00 0.00 N ATOM 854 CA THR A 62 3.052 7.983 -6.129 1.00 0.00 C ATOM 855 C THR A 62 3.516 9.436 -6.273 1.00 0.00 C ATOM 856 O THR A 62 3.765 10.112 -5.276 1.00 0.00 O ATOM 857 CB THR A 62 3.567 7.125 -7.297 1.00 0.00 C ATOM 858 OG1 THR A 62 4.808 7.617 -7.775 1.00 0.00 O ATOM 859 CG2 THR A 62 2.618 7.057 -8.477 1.00 0.00 C ATOM 0 H THR A 62 1.114 7.823 -6.923 1.00 0.00 H new ATOM 0 HA THR A 62 3.474 7.587 -5.205 1.00 0.00 H new ATOM 0 HB THR A 62 3.667 6.122 -6.882 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.511 7.424 -7.120 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.053 6.434 -9.258 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.669 6.627 -8.156 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.449 8.061 -8.866 1.00 0.00 H new ATOM 867 N GLY A 63 3.634 9.911 -7.511 1.00 0.00 N ATOM 868 CA GLY A 63 4.070 11.277 -7.742 1.00 0.00 C ATOM 869 C GLY A 63 5.395 11.583 -7.063 1.00 0.00 C ATOM 870 O GLY A 63 6.372 10.861 -7.261 1.00 0.00 O ATOM 0 H GLY A 63 3.436 9.375 -8.356 1.00 0.00 H new ATOM 0 HA2 GLY A 63 4.166 11.449 -8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.309 11.966 -7.375 1.00 0.00 H new ATOM 874 N PRO A 64 5.462 12.649 -6.245 1.00 0.00 N ATOM 875 CA PRO A 64 6.693 13.021 -5.538 1.00 0.00 C ATOM 876 C PRO A 64 7.075 12.003 -4.466 1.00 0.00 C ATOM 877 O PRO A 64 8.176 12.051 -3.917 1.00 0.00 O ATOM 878 CB PRO A 64 6.346 14.367 -4.899 1.00 0.00 C ATOM 879 CG PRO A 64 4.863 14.352 -4.762 1.00 0.00 C ATOM 880 CD PRO A 64 4.350 13.569 -5.938 1.00 0.00 C ATOM 0 HA PRO A 64 7.551 13.063 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 64 6.832 14.482 -3.930 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.677 15.198 -5.522 1.00 0.00 H new ATOM 0 HG2 PRO A 64 4.562 13.888 -3.823 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.460 15.365 -4.761 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.436 13.028 -5.693 1.00 0.00 H new ATOM 0 HD3 PRO A 64 4.119 14.217 -6.783 1.00 0.00 H new ATOM 888 N CYS A 65 6.158 11.085 -4.170 1.00 0.00 N ATOM 889 CA CYS A 65 6.398 10.057 -3.163 1.00 0.00 C ATOM 890 C CYS A 65 6.543 10.675 -1.777 1.00 0.00 C ATOM 891 O CYS A 65 6.285 11.863 -1.584 1.00 0.00 O ATOM 892 CB CYS A 65 7.652 9.249 -3.501 1.00 0.00 C ATOM 893 SG CYS A 65 7.806 8.804 -5.261 1.00 0.00 S ATOM 0 H CYS A 65 5.241 11.033 -4.614 1.00 0.00 H new ATOM 0 HA CYS A 65 5.537 9.389 -3.161 1.00 0.00 H new ATOM 0 HB2 CYS A 65 8.530 9.823 -3.205 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.653 8.336 -2.906 1.00 0.00 H new ATOM 898 N ARG A 66 6.957 9.858 -0.817 1.00 0.00 N ATOM 899 CA ARG A 66 7.140 10.318 0.553 1.00 0.00 C ATOM 900 C ARG A 66 8.403 11.167 0.682 1.00 0.00 C ATOM 901 O ARG A 66 8.528 11.972 1.605 1.00 0.00 O ATOM 902 CB ARG A 66 7.208 9.121 1.504 1.00 0.00 C ATOM 903 CG ARG A 66 6.037 9.050 2.469 1.00 0.00 C ATOM 904 CD ARG A 66 6.053 10.213 3.450 1.00 0.00 C ATOM 905 NE ARG A 66 6.701 9.859 4.712 1.00 0.00 N ATOM 906 CZ ARG A 66 8.006 9.999 4.947 1.00 0.00 C ATOM 907 NH1 ARG A 66 8.809 10.500 4.016 1.00 0.00 N ATOM 908 NH2 ARG A 66 8.507 9.643 6.121 1.00 0.00 N ATOM 0 H ARG A 66 7.173 8.872 -0.963 1.00 0.00 H new ATOM 0 HA ARG A 66 6.286 10.939 0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.243 8.202 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.136 9.171 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.102 9.057 1.909 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.073 8.109 3.018 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.573 11.059 3.001 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.030 10.536 3.646 1.00 0.00 H new ATOM 0 HE ARG A 66 6.118 9.481 5.459 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.429 10.781 3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.806 10.604 4.204 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.895 9.263 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.505 9.749 6.303 1.00 0.00 H new ATOM 922 N SER A 67 9.337 10.983 -0.248 1.00 0.00 N ATOM 923 CA SER A 67 10.587 11.734 -0.235 1.00 0.00 C ATOM 924 C SER A 67 10.323 13.237 -0.220 1.00 0.00 C ATOM 925 O SER A 67 10.707 13.894 0.770 1.00 0.00 O ATOM 926 CB SER A 67 11.436 11.368 -1.455 1.00 0.00 C ATOM 927 OG SER A 67 10.690 11.495 -2.653 1.00 0.00 O ATOM 928 OXT SER A 67 9.733 13.743 -1.198 1.00 0.00 O ATOM 0 H SER A 67 9.251 10.321 -1.019 1.00 0.00 H new ATOM 0 HA SER A 67 11.129 11.471 0.673 1.00 0.00 H new ATOM 0 HB2 SER A 67 12.313 12.014 -1.499 1.00 0.00 H new ATOM 0 HB3 SER A 67 11.799 10.345 -1.356 1.00 0.00 H new ATOM 0 HG SER A 67 10.009 12.191 -2.542 1.00 0.00 H new