USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 hydrogens (10 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 Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= -1.11! (180deg=-3.93!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.91! C(o=-1.9!,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0343 (180deg=-0.372) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -2.9 X(o=-2.9,f=-3.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 151:sc= -0.311 (180deg=-1.67!) USER MOD Single : A 32 SER OG : rot 79:sc= 0.499 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -6.56! C(o=-6.6!,f=-11!) USER MOD Single : A 40 LYS NZ :NH3+ 140:sc= -1.6 (180deg=-3.25!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -10.744 -5.031 0.930 1.00 0.00 N HETATM 2 CN FME A 1 -11.367 -5.249 2.082 1.00 0.00 C HETATM 3 O1 FME A 1 -10.947 -4.798 3.148 1.00 0.00 O HETATM 4 CA FME A 1 -9.520 -4.241 0.874 1.00 0.00 C HETATM 5 CB FME A 1 -8.742 -4.580 -0.397 1.00 0.00 C HETATM 6 CG FME A 1 -9.588 -4.241 -1.625 1.00 0.00 C HETATM 7 SD FME A 1 -9.081 -5.292 -3.011 1.00 0.00 S HETATM 8 CE FME A 1 -8.415 -3.986 -4.073 1.00 0.00 C HETATM 9 C FME A 1 -9.838 -2.749 0.888 1.00 0.00 C HETATM 10 O FME A 1 -8.947 -1.912 0.743 1.00 0.00 O HETATM 0 HG3 FME A 1 -10.645 -4.393 -1.406 1.00 0.00 H new HETATM 0 HG2 FME A 1 -9.465 -3.190 -1.887 1.00 0.00 H new HETATM 0 HE3 FME A 1 -8.042 -4.425 -4.998 1.00 0.00 H new HETATM 0 HE2 FME A 1 -9.202 -3.268 -4.303 1.00 0.00 H new HETATM 0 HE1 FME A 1 -7.600 -3.478 -3.558 1.00 0.00 H new HETATM 0 HCN FME A 1 -12.279 -5.846 2.084 1.00 0.00 H new HETATM 0 HB3 FME A 1 -7.807 -4.021 -0.422 1.00 0.00 H new HETATM 0 HB2 FME A 1 -8.481 -5.638 -0.404 1.00 0.00 H new HETATM 0 HA FME A 1 -8.918 -4.480 1.750 1.00 0.00 H new HETATM 0 H FME A 1 -11.128 -5.423 0.070 1.00 0.00 H new ATOM 21 N ALA A 2 -11.116 -2.425 1.055 1.00 0.00 N ATOM 22 CA ALA A 2 -11.545 -1.033 1.078 1.00 0.00 C ATOM 23 C ALA A 2 -10.919 -0.290 2.256 1.00 0.00 C ATOM 24 O ALA A 2 -10.482 0.853 2.119 1.00 0.00 O ATOM 25 CB ALA A 2 -13.071 -0.965 1.172 1.00 0.00 C ATOM 0 H ALA A 2 -11.868 -3.103 1.176 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.215 -0.554 0.156 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.388 0.078 1.189 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -13.511 -1.464 0.309 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.402 -1.460 2.085 1.00 0.00 H new ATOM 31 N GLY A 3 -10.872 -0.942 3.411 1.00 0.00 N ATOM 32 CA GLY A 3 -10.291 -0.326 4.599 1.00 0.00 C ATOM 33 C GLY A 3 -8.816 0.000 4.378 1.00 0.00 C ATOM 34 O GLY A 3 -8.343 1.075 4.743 1.00 0.00 O ATOM 0 H GLY A 3 -11.225 -1.889 3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.836 0.585 4.844 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -10.395 -0.999 5.450 1.00 0.00 H new ATOM 38 N LEU A 4 -8.100 -0.937 3.766 1.00 0.00 N ATOM 39 CA LEU A 4 -6.676 -0.755 3.491 1.00 0.00 C ATOM 40 C LEU A 4 -6.469 0.439 2.567 1.00 0.00 C ATOM 41 O LEU A 4 -5.561 1.247 2.776 1.00 0.00 O ATOM 42 CB LEU A 4 -6.126 -2.050 2.860 1.00 0.00 C ATOM 43 CG LEU A 4 -4.683 -1.887 2.330 1.00 0.00 C ATOM 44 CD1 LEU A 4 -4.654 -1.044 1.038 1.00 0.00 C ATOM 45 CD2 LEU A 4 -3.785 -1.244 3.400 1.00 0.00 C ATOM 0 H LEU A 4 -8.480 -1.830 3.451 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.137 -0.553 4.417 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.149 -2.849 3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.777 -2.356 2.041 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.300 -2.881 2.097 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.626 -0.947 0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.252 -1.534 0.270 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.063 -0.054 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.773 -1.137 3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.178 -0.262 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.766 -1.877 4.287 1.00 0.00 H new ATOM 57 N LEU A 5 -7.318 0.556 1.554 1.00 0.00 N ATOM 58 CA LEU A 5 -7.214 1.667 0.619 1.00 0.00 C ATOM 59 C LEU A 5 -7.453 2.996 1.329 1.00 0.00 C ATOM 60 O LEU A 5 -6.721 3.959 1.115 1.00 0.00 O ATOM 61 CB LEU A 5 -8.240 1.503 -0.506 1.00 0.00 C ATOM 62 CG LEU A 5 -7.861 0.315 -1.399 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.000 0.042 -2.386 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.574 0.629 -2.177 1.00 0.00 C ATOM 0 H LEU A 5 -8.078 -0.097 1.361 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.207 1.666 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.233 1.347 -0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.287 2.415 -1.102 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.693 -0.563 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.735 -0.802 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.911 -0.191 -1.835 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.166 0.925 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.314 -0.221 -2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.731 1.509 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.763 0.822 -1.475 1.00 0.00 H new ATOM 76 N ARG A 6 -8.472 3.044 2.185 1.00 0.00 N ATOM 77 CA ARG A 6 -8.776 4.272 2.912 1.00 0.00 C ATOM 78 C ARG A 6 -7.583 4.684 3.763 1.00 0.00 C ATOM 79 O ARG A 6 -7.208 5.855 3.807 1.00 0.00 O ATOM 80 CB ARG A 6 -10.016 4.071 3.800 1.00 0.00 C ATOM 81 CG ARG A 6 -10.401 5.395 4.498 1.00 0.00 C ATOM 82 CD ARG A 6 -9.873 5.418 5.937 1.00 0.00 C ATOM 83 NE ARG A 6 -10.220 6.679 6.580 1.00 0.00 N ATOM 84 CZ ARG A 6 -11.373 6.835 7.225 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.651 7.979 7.788 1.00 0.00 N ATOM 86 NH2 ARG A 6 -12.225 5.848 7.298 1.00 0.00 N ATOM 0 H ARG A 6 -9.091 2.260 2.389 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.986 5.063 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.850 3.716 3.195 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.815 3.304 4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.993 6.238 3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.485 5.510 4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.295 4.586 6.500 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.791 5.287 5.937 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.564 7.459 6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.985 8.750 7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.534 8.102 8.283 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -12.008 4.953 6.859 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.108 5.972 7.794 1.00 0.00 H new ATOM 100 N PHE A 7 -6.986 3.711 4.438 1.00 0.00 N ATOM 101 CA PHE A 7 -5.829 3.975 5.283 1.00 0.00 C ATOM 102 C PHE A 7 -4.670 4.546 4.467 1.00 0.00 C ATOM 103 O PHE A 7 -4.034 5.528 4.865 1.00 0.00 O ATOM 104 CB PHE A 7 -5.385 2.668 5.939 1.00 0.00 C ATOM 105 CG PHE A 7 -4.289 2.928 6.940 1.00 0.00 C ATOM 106 CD1 PHE A 7 -2.952 2.894 6.533 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.610 3.177 8.279 1.00 0.00 C ATOM 108 CE1 PHE A 7 -1.932 3.108 7.467 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.590 3.397 9.212 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.251 3.359 8.806 1.00 0.00 C ATOM 0 H PHE A 7 -7.282 2.735 4.417 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.111 4.707 6.040 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.234 2.196 6.434 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.033 1.973 5.177 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.707 2.703 5.499 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.643 3.199 8.592 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.899 3.079 7.154 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.836 3.596 10.245 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.464 3.524 9.527 1.00 0.00 H new ATOM 120 N LEU A 8 -4.387 3.933 3.331 1.00 0.00 N ATOM 121 CA LEU A 8 -3.292 4.407 2.504 1.00 0.00 C ATOM 122 C LEU A 8 -3.559 5.832 2.054 1.00 0.00 C ATOM 123 O LEU A 8 -2.663 6.662 2.056 1.00 0.00 O ATOM 124 CB LEU A 8 -3.092 3.489 1.287 1.00 0.00 C ATOM 125 CG LEU A 8 -2.291 2.235 1.689 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.226 1.269 0.495 1.00 0.00 C ATOM 127 CD2 LEU A 8 -0.855 2.622 2.137 1.00 0.00 C ATOM 0 H LEU A 8 -4.888 3.123 2.966 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.377 4.390 3.097 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.060 3.196 0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.566 4.028 0.499 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.791 1.749 2.527 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.660 0.381 0.776 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.236 0.979 0.206 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.736 1.761 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.306 1.723 2.417 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.340 3.121 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.910 3.294 2.993 1.00 0.00 H new ATOM 139 N LEU A 9 -4.795 6.110 1.671 1.00 0.00 N ATOM 140 CA LEU A 9 -5.161 7.442 1.223 1.00 0.00 C ATOM 141 C LEU A 9 -4.983 8.473 2.329 1.00 0.00 C ATOM 142 O LEU A 9 -4.457 9.562 2.096 1.00 0.00 O ATOM 143 CB LEU A 9 -6.614 7.431 0.772 1.00 0.00 C ATOM 144 CG LEU A 9 -6.992 8.796 0.186 1.00 0.00 C ATOM 145 CD1 LEU A 9 -6.171 9.061 -1.082 1.00 0.00 C ATOM 146 CD2 LEU A 9 -8.485 8.814 -0.153 1.00 0.00 C ATOM 0 H LEU A 9 -5.558 5.433 1.662 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.506 7.719 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.766 6.651 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.263 7.196 1.615 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.779 9.574 0.920 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.443 10.032 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.109 9.056 -0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.377 8.283 -1.818 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.752 9.785 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.702 8.034 -0.883 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.066 8.635 0.752 1.00 0.00 H new ATOM 158 N SER A 10 -5.440 8.133 3.529 1.00 0.00 N ATOM 159 CA SER A 10 -5.338 9.052 4.653 1.00 0.00 C ATOM 160 C SER A 10 -3.882 9.376 4.934 1.00 0.00 C ATOM 161 O SER A 10 -3.539 10.512 5.257 1.00 0.00 O ATOM 162 CB SER A 10 -5.957 8.425 5.900 1.00 0.00 C ATOM 163 OG SER A 10 -5.575 9.184 7.040 1.00 0.00 O ATOM 0 H SER A 10 -5.879 7.238 3.746 1.00 0.00 H new ATOM 0 HA SER A 10 -5.872 9.967 4.399 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.043 8.402 5.810 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.624 7.393 6.007 1.00 0.00 H new ATOM 0 HG SER A 10 -5.970 8.788 7.844 1.00 0.00 H new ATOM 169 N LYS A 11 -3.028 8.370 4.824 1.00 0.00 N ATOM 170 CA LYS A 11 -1.605 8.575 5.088 1.00 0.00 C ATOM 171 C LYS A 11 -0.939 9.381 3.973 1.00 0.00 C ATOM 172 O LYS A 11 -0.129 10.269 4.245 1.00 0.00 O ATOM 173 CB LYS A 11 -0.896 7.231 5.243 1.00 0.00 C ATOM 174 CG LYS A 11 -1.393 6.499 6.499 1.00 0.00 C ATOM 175 CD LYS A 11 -0.912 7.222 7.768 1.00 0.00 C ATOM 176 CE LYS A 11 -0.914 6.252 8.953 1.00 0.00 C ATOM 177 NZ LYS A 11 -2.319 5.927 9.327 1.00 0.00 N ATOM 0 H LYS A 11 -3.285 7.419 4.559 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.521 9.141 6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.076 6.615 4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.181 7.387 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.482 6.450 6.492 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.027 5.472 6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.091 7.618 7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.561 8.072 7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.376 5.341 8.692 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.394 6.697 9.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.518 6.292 10.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.970 6.366 8.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.451 4.895 9.317 1.00 0.00 H new ATOM 191 N GLY A 12 -1.269 9.066 2.723 1.00 0.00 N ATOM 192 CA GLY A 12 -0.691 9.768 1.584 1.00 0.00 C ATOM 193 C GLY A 12 -1.418 9.396 0.292 1.00 0.00 C ATOM 194 O GLY A 12 -2.154 8.411 0.243 1.00 0.00 O ATOM 0 H GLY A 12 -1.932 8.331 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.753 10.844 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.367 9.519 1.496 1.00 0.00 H new ATOM 198 N ARG A 13 -1.203 10.196 -0.751 1.00 0.00 N ATOM 199 CA ARG A 13 -1.838 9.952 -2.043 1.00 0.00 C ATOM 200 C ARG A 13 -0.981 9.025 -2.903 1.00 0.00 C ATOM 201 O ARG A 13 -1.499 8.241 -3.699 1.00 0.00 O ATOM 202 CB ARG A 13 -2.047 11.279 -2.777 1.00 0.00 C ATOM 203 CG ARG A 13 -3.130 12.095 -2.068 1.00 0.00 C ATOM 204 CD ARG A 13 -3.310 13.434 -2.786 1.00 0.00 C ATOM 205 NE ARG A 13 -4.340 14.225 -2.125 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.050 15.001 -1.085 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.994 15.689 -0.501 1.00 0.00 N ATOM 208 NH2 ARG A 13 -2.822 15.069 -0.643 1.00 0.00 N ATOM 0 H ARG A 13 -0.596 11.015 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.801 9.473 -1.866 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.114 11.841 -2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.337 11.092 -3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.070 11.544 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.852 12.262 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.368 13.982 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.585 13.263 -3.827 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.300 14.183 -2.466 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.953 15.631 -0.843 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.772 16.284 0.297 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.086 14.527 -1.096 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.599 15.664 0.155 1.00 0.00 H new ATOM 222 N ALA A 14 0.333 9.136 -2.745 1.00 0.00 N ATOM 223 CA ALA A 14 1.262 8.319 -3.518 1.00 0.00 C ATOM 224 C ALA A 14 1.030 6.835 -3.266 1.00 0.00 C ATOM 225 O ALA A 14 0.947 6.036 -4.196 1.00 0.00 O ATOM 226 CB ALA A 14 2.694 8.683 -3.135 1.00 0.00 C ATOM 0 H ALA A 14 0.778 9.781 -2.092 1.00 0.00 H new ATOM 0 HA ALA A 14 1.095 8.516 -4.577 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.391 8.074 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.871 9.737 -3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.844 8.498 -2.071 1.00 0.00 H new ATOM 232 N LEU A 15 0.935 6.464 -2.001 1.00 0.00 N ATOM 233 CA LEU A 15 0.727 5.074 -1.644 1.00 0.00 C ATOM 234 C LEU A 15 -0.602 4.591 -2.221 1.00 0.00 C ATOM 235 O LEU A 15 -0.706 3.468 -2.714 1.00 0.00 O ATOM 236 CB LEU A 15 0.701 4.922 -0.123 1.00 0.00 C ATOM 237 CG LEU A 15 1.871 5.683 0.531 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.543 5.930 2.002 1.00 0.00 C ATOM 239 CD2 LEU A 15 3.160 4.864 0.425 1.00 0.00 C ATOM 0 H LEU A 15 0.998 7.103 -1.209 1.00 0.00 H new ATOM 0 HA LEU A 15 1.544 4.478 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.245 5.298 0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.757 3.866 0.141 1.00 0.00 H new ATOM 0 HG LEU A 15 2.015 6.633 0.016 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.366 6.468 2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.631 6.523 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.397 4.975 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.979 5.412 0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.027 3.909 0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.393 4.686 -0.625 1.00 0.00 H new ATOM 251 N TYR A 16 -1.615 5.449 -2.155 1.00 0.00 N ATOM 252 CA TYR A 16 -2.932 5.098 -2.677 1.00 0.00 C ATOM 253 C TYR A 16 -2.855 4.805 -4.170 1.00 0.00 C ATOM 254 O TYR A 16 -3.407 3.813 -4.650 1.00 0.00 O ATOM 255 CB TYR A 16 -3.917 6.239 -2.435 1.00 0.00 C ATOM 256 CG TYR A 16 -5.216 5.938 -3.141 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.499 6.541 -4.371 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.138 5.055 -2.566 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.704 6.262 -5.027 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.343 4.775 -3.222 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.627 5.379 -4.454 1.00 0.00 C ATOM 262 OH TYR A 16 -8.815 5.105 -5.099 1.00 0.00 O ATOM 0 H TYR A 16 -1.552 6.383 -1.750 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.277 4.205 -2.156 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.091 6.363 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.500 7.177 -2.801 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.788 7.222 -4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.920 4.590 -1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.922 6.729 -5.976 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.054 4.093 -2.778 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.339 4.472 -4.565 1.00 0.00 H new ATOM 272 N ASN A 17 -2.179 5.677 -4.903 1.00 0.00 N ATOM 273 CA ASN A 17 -2.049 5.495 -6.341 1.00 0.00 C ATOM 274 C ASN A 17 -1.334 4.189 -6.637 1.00 0.00 C ATOM 275 O ASN A 17 -1.726 3.453 -7.540 1.00 0.00 O ATOM 276 CB ASN A 17 -1.262 6.658 -6.946 1.00 0.00 C ATOM 277 CG ASN A 17 -1.060 6.424 -8.439 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.464 5.386 -8.964 1.00 0.00 O ATOM 279 ND2 ASN A 17 -0.453 7.328 -9.157 1.00 0.00 N ATOM 0 H ASN A 17 -1.717 6.507 -4.532 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.045 5.467 -6.783 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.797 7.594 -6.784 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.296 6.753 -6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.312 7.176 -10.156 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.119 8.187 -8.720 1.00 0.00 H new ATOM 286 N TRP A 18 -0.285 3.917 -5.865 1.00 0.00 N ATOM 287 CA TRP A 18 0.496 2.699 -6.027 1.00 0.00 C ATOM 288 C TRP A 18 -0.387 1.463 -5.856 1.00 0.00 C ATOM 289 O TRP A 18 -0.322 0.532 -6.660 1.00 0.00 O ATOM 290 CB TRP A 18 1.625 2.690 -4.983 1.00 0.00 C ATOM 291 CG TRP A 18 2.207 1.318 -4.854 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.796 0.388 -3.961 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.290 0.707 -5.615 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.559 -0.753 -4.124 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.494 -0.606 -5.130 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.107 1.162 -6.667 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.474 -1.439 -5.669 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.095 0.327 -7.211 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.279 -0.972 -6.713 1.00 0.00 C ATOM 0 H TRP A 18 0.043 4.529 -5.118 1.00 0.00 H new ATOM 0 HA TRP A 18 0.919 2.674 -7.031 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.403 3.396 -5.274 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.239 3.020 -4.018 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.002 0.516 -3.240 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.445 -1.601 -3.569 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.973 2.160 -7.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.610 -2.438 -5.283 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.717 0.686 -8.017 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.041 -1.610 -7.135 1.00 0.00 H new ATOM 310 N ALA A 19 -1.196 1.458 -4.801 1.00 0.00 N ATOM 311 CA ALA A 19 -2.078 0.328 -4.526 1.00 0.00 C ATOM 312 C ALA A 19 -3.073 0.132 -5.666 1.00 0.00 C ATOM 313 O ALA A 19 -3.340 -0.995 -6.083 1.00 0.00 O ATOM 314 CB ALA A 19 -2.839 0.569 -3.222 1.00 0.00 C ATOM 0 H ALA A 19 -1.259 2.219 -4.125 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.468 -0.570 -4.434 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.496 -0.278 -3.022 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.130 0.680 -2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.435 1.477 -3.311 1.00 0.00 H new ATOM 320 N LYS A 20 -3.620 1.235 -6.160 1.00 0.00 N ATOM 321 CA LYS A 20 -4.584 1.170 -7.255 1.00 0.00 C ATOM 322 C LYS A 20 -3.937 0.614 -8.519 1.00 0.00 C ATOM 323 O LYS A 20 -4.516 -0.226 -9.208 1.00 0.00 O ATOM 324 CB LYS A 20 -5.145 2.564 -7.542 1.00 0.00 C ATOM 325 CG LYS A 20 -6.226 2.469 -8.620 1.00 0.00 C ATOM 326 CD LYS A 20 -6.851 3.847 -8.847 1.00 0.00 C ATOM 327 CE LYS A 20 -7.953 3.740 -9.903 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.349 3.377 -11.217 1.00 0.00 N ATOM 0 H LYS A 20 -3.417 2.177 -5.826 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.393 0.504 -6.955 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.562 2.994 -6.631 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.346 3.228 -7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.795 2.097 -9.549 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.993 1.756 -8.317 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.263 4.229 -7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.089 4.555 -9.172 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.684 2.988 -9.606 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.486 4.687 -9.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.027 3.582 -11.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.482 3.932 -11.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.116 2.363 -11.224 1.00 0.00 H new ATOM 342 N SER A 21 -2.738 1.098 -8.822 1.00 0.00 N ATOM 343 CA SER A 21 -2.022 0.661 -10.011 1.00 0.00 C ATOM 344 C SER A 21 -1.705 -0.834 -9.963 1.00 0.00 C ATOM 345 O SER A 21 -1.836 -1.529 -10.970 1.00 0.00 O ATOM 346 CB SER A 21 -0.720 1.449 -10.149 1.00 0.00 C ATOM 347 OG SER A 21 -0.044 1.036 -11.330 1.00 0.00 O ATOM 0 H SER A 21 -2.243 1.792 -8.261 1.00 0.00 H new ATOM 0 HA SER A 21 -2.666 0.845 -10.871 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.931 2.518 -10.192 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.087 1.284 -9.277 1.00 0.00 H new ATOM 0 HG SER A 21 0.791 1.541 -11.422 1.00 0.00 H new ATOM 353 N HIS A 22 -1.276 -1.328 -8.795 1.00 0.00 N ATOM 354 CA HIS A 22 -0.930 -2.742 -8.645 1.00 0.00 C ATOM 355 C HIS A 22 -1.803 -3.382 -7.577 1.00 0.00 C ATOM 356 O HIS A 22 -1.426 -3.446 -6.406 1.00 0.00 O ATOM 357 CB HIS A 22 0.546 -2.875 -8.250 1.00 0.00 C ATOM 358 CG HIS A 22 1.068 -4.225 -8.664 1.00 0.00 C ATOM 359 ND1 HIS A 22 2.423 -4.510 -8.710 1.00 0.00 N ATOM 360 CD2 HIS A 22 0.429 -5.373 -9.058 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.556 -5.785 -9.119 1.00 0.00 C ATOM 362 NE2 HIS A 22 1.371 -6.358 -9.346 1.00 0.00 N ATOM 0 H HIS A 22 -1.162 -0.772 -7.947 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.098 -3.250 -9.595 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.131 -2.088 -8.726 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.656 -2.748 -7.173 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -0.641 -5.495 -9.133 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.505 -6.284 -9.248 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.194 -7.311 -9.662 1.00 0.00 H new ATOM 371 N VAL A 23 -2.966 -3.858 -7.993 1.00 0.00 N ATOM 372 CA VAL A 23 -3.889 -4.498 -7.071 1.00 0.00 C ATOM 373 C VAL A 23 -3.285 -5.805 -6.558 1.00 0.00 C ATOM 374 O VAL A 23 -3.644 -6.316 -5.496 1.00 0.00 O ATOM 375 CB VAL A 23 -5.236 -4.767 -7.753 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.924 -3.442 -8.098 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.010 -5.558 -9.041 1.00 0.00 C ATOM 0 H VAL A 23 -3.292 -3.813 -8.959 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.061 -3.829 -6.228 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.867 -5.338 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.880 -3.643 -8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.093 -2.871 -7.185 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.290 -2.868 -8.773 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.968 -5.748 -9.524 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.372 -4.984 -9.713 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.528 -6.507 -8.805 1.00 0.00 H new ATOM 387 N GLY A 24 -2.366 -6.359 -7.336 1.00 0.00 N ATOM 388 CA GLY A 24 -1.716 -7.605 -6.952 1.00 0.00 C ATOM 389 C GLY A 24 -0.935 -7.406 -5.654 1.00 0.00 C ATOM 390 O GLY A 24 -0.946 -8.259 -4.777 1.00 0.00 O ATOM 0 H GLY A 24 -2.056 -5.971 -8.227 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.462 -8.389 -6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.044 -7.934 -7.744 1.00 0.00 H new ATOM 394 N LYS A 25 -0.268 -6.268 -5.538 1.00 0.00 N ATOM 395 CA LYS A 25 0.502 -5.974 -4.334 1.00 0.00 C ATOM 396 C LYS A 25 -0.428 -5.941 -3.124 1.00 0.00 C ATOM 397 O LYS A 25 -0.084 -6.441 -2.043 1.00 0.00 O ATOM 398 CB LYS A 25 1.214 -4.625 -4.492 1.00 0.00 C ATOM 399 CG LYS A 25 2.259 -4.692 -5.620 1.00 0.00 C ATOM 400 CD LYS A 25 3.553 -5.357 -5.128 1.00 0.00 C ATOM 401 CE LYS A 25 4.580 -5.357 -6.262 1.00 0.00 C ATOM 402 NZ LYS A 25 5.839 -5.991 -5.785 1.00 0.00 N ATOM 0 H LYS A 25 -0.242 -5.540 -6.252 1.00 0.00 H new ATOM 0 HA LYS A 25 1.250 -6.752 -4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.484 -3.846 -4.711 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.700 -4.352 -3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.855 -5.252 -6.463 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.476 -3.687 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.946 -4.820 -4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.351 -6.378 -4.804 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.189 -5.900 -7.122 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.775 -4.336 -6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.540 -5.993 -6.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.213 -5.454 -4.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.645 -6.970 -5.491 1.00 0.00 H new ATOM 416 N VAL A 26 -1.606 -5.356 -3.319 1.00 0.00 N ATOM 417 CA VAL A 26 -2.598 -5.268 -2.256 1.00 0.00 C ATOM 418 C VAL A 26 -3.004 -6.666 -1.807 1.00 0.00 C ATOM 419 O VAL A 26 -3.046 -6.970 -0.613 1.00 0.00 O ATOM 420 CB VAL A 26 -3.829 -4.520 -2.771 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.969 -4.627 -1.758 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.481 -3.047 -2.979 1.00 0.00 C ATOM 0 H VAL A 26 -1.895 -4.937 -4.203 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.170 -4.731 -1.409 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.143 -4.964 -3.716 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.841 -4.091 -2.134 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.225 -5.676 -1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.655 -4.190 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.358 -2.514 -3.346 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.162 -2.611 -2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.674 -2.963 -3.707 1.00 0.00 H new ATOM 432 N TRP A 27 -3.287 -7.518 -2.780 1.00 0.00 N ATOM 433 CA TRP A 27 -3.685 -8.894 -2.483 1.00 0.00 C ATOM 434 C TRP A 27 -2.562 -9.624 -1.750 1.00 0.00 C ATOM 435 O TRP A 27 -2.816 -10.362 -0.801 1.00 0.00 O ATOM 436 CB TRP A 27 -4.031 -9.646 -3.774 1.00 0.00 C ATOM 437 CG TRP A 27 -5.355 -9.170 -4.284 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.545 -8.499 -5.443 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.671 -9.308 -3.670 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.892 -8.214 -5.578 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.627 -8.691 -4.511 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.124 -9.901 -2.476 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.981 -8.661 -4.181 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.489 -9.874 -2.142 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.414 -9.253 -2.993 1.00 0.00 C ATOM 0 H TRP A 27 -3.251 -7.289 -3.773 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.568 -8.863 -1.845 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.258 -9.479 -4.524 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.065 -10.719 -3.585 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.772 -8.230 -6.147 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.294 -7.712 -6.370 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.418 -10.379 -1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.691 -8.183 -4.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.827 -10.334 -1.225 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.461 -9.233 -2.730 1.00 0.00 H new ATOM 456 N GLU A 28 -1.338 -9.427 -2.215 1.00 0.00 N ATOM 457 CA GLU A 28 -0.179 -10.074 -1.617 1.00 0.00 C ATOM 458 C GLU A 28 -0.051 -9.710 -0.140 1.00 0.00 C ATOM 459 O GLU A 28 0.168 -10.590 0.693 1.00 0.00 O ATOM 460 CB GLU A 28 1.092 -9.643 -2.353 1.00 0.00 C ATOM 461 CG GLU A 28 2.294 -10.437 -1.833 1.00 0.00 C ATOM 462 CD GLU A 28 2.195 -11.891 -2.281 1.00 0.00 C ATOM 463 OE1 GLU A 28 3.033 -12.678 -1.865 1.00 0.00 O ATOM 464 OE2 GLU A 28 1.282 -12.202 -3.029 1.00 0.00 O ATOM 0 H GLU A 28 -1.121 -8.822 -3.007 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.311 -11.153 -1.702 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.974 -9.806 -3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.261 -8.576 -2.209 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.219 -9.996 -2.204 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.331 -10.385 -0.745 1.00 0.00 H new ATOM 471 N TRP A 29 -0.179 -8.423 0.195 1.00 0.00 N ATOM 472 CA TRP A 29 -0.057 -8.039 1.598 1.00 0.00 C ATOM 473 C TRP A 29 -1.205 -8.613 2.415 1.00 0.00 C ATOM 474 O TRP A 29 -1.009 -9.034 3.553 1.00 0.00 O ATOM 475 CB TRP A 29 -0.040 -6.524 1.806 1.00 0.00 C ATOM 476 CG TRP A 29 0.805 -5.818 0.790 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.377 -4.764 0.067 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.194 -6.043 0.393 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.390 -4.339 -0.764 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.530 -5.092 -0.604 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.182 -6.967 0.776 1.00 0.00 C ATOM 482 CZ2 TRP A 29 3.792 -5.057 -1.192 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.454 -6.929 0.186 1.00 0.00 C ATOM 484 CH2 TRP A 29 4.758 -5.977 -0.795 1.00 0.00 C ATOM 0 H TRP A 29 -0.360 -7.660 -0.457 1.00 0.00 H new ATOM 0 HA TRP A 29 0.899 -8.444 1.931 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -1.059 -6.142 1.756 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.335 -6.301 2.805 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.606 -4.322 0.129 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.305 -3.561 -1.418 1.00 0.00 H new ATOM 0 HE3 TRP A 29 2.961 -7.710 1.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.019 -4.322 -1.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.206 -7.641 0.491 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.741 -5.957 -1.243 1.00 0.00 H new ATOM 495 N LEU A 30 -2.409 -8.625 1.844 1.00 0.00 N ATOM 496 CA LEU A 30 -3.558 -9.155 2.576 1.00 0.00 C ATOM 497 C LEU A 30 -3.339 -10.632 2.909 1.00 0.00 C ATOM 498 O LEU A 30 -3.615 -11.066 4.027 1.00 0.00 O ATOM 499 CB LEU A 30 -4.860 -8.967 1.765 1.00 0.00 C ATOM 500 CG LEU A 30 -5.564 -7.637 2.122 1.00 0.00 C ATOM 501 CD1 LEU A 30 -5.986 -7.633 3.604 1.00 0.00 C ATOM 502 CD2 LEU A 30 -4.652 -6.431 1.843 1.00 0.00 C ATOM 0 H LEU A 30 -2.612 -8.284 0.904 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.658 -8.600 3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.632 -8.984 0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.535 -9.801 1.960 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.450 -7.553 1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.480 -6.690 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.673 -8.459 3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.104 -7.747 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.175 -5.511 2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.745 -6.515 2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.389 -6.411 0.786 1.00 0.00 H new ATOM 514 N LYS A 31 -2.831 -11.395 1.945 1.00 0.00 N ATOM 515 CA LYS A 31 -2.569 -12.814 2.167 1.00 0.00 C ATOM 516 C LYS A 31 -1.508 -12.989 3.253 1.00 0.00 C ATOM 517 O LYS A 31 -1.640 -13.833 4.140 1.00 0.00 O ATOM 518 CB LYS A 31 -2.079 -13.466 0.867 1.00 0.00 C ATOM 519 CG LYS A 31 -1.921 -14.978 1.071 1.00 0.00 C ATOM 520 CD LYS A 31 -1.545 -15.651 -0.257 1.00 0.00 C ATOM 521 CE LYS A 31 -0.046 -15.482 -0.522 1.00 0.00 C ATOM 522 NZ LYS A 31 0.723 -16.028 0.631 1.00 0.00 N ATOM 0 H LYS A 31 -2.594 -11.059 1.011 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.494 -13.294 2.487 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.787 -13.271 0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.127 -13.029 0.567 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.152 -15.174 1.818 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.851 -15.401 1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.800 -16.710 -0.223 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.119 -15.211 -1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.234 -16.001 -1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.193 -14.428 -0.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.647 -16.371 0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.865 -15.280 1.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.195 -16.815 1.059 1.00 0.00 H new ATOM 536 N SER A 32 -0.456 -12.179 3.167 1.00 0.00 N ATOM 537 CA SER A 32 0.635 -12.236 4.138 1.00 0.00 C ATOM 538 C SER A 32 0.145 -11.859 5.535 1.00 0.00 C ATOM 539 O SER A 32 0.593 -12.424 6.534 1.00 0.00 O ATOM 540 CB SER A 32 1.759 -11.288 3.716 1.00 0.00 C ATOM 541 OG SER A 32 2.277 -11.706 2.460 1.00 0.00 O ATOM 0 H SER A 32 -0.335 -11.477 2.437 1.00 0.00 H new ATOM 0 HA SER A 32 1.011 -13.259 4.167 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.383 -10.267 3.646 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.550 -11.286 4.466 1.00 0.00 H new ATOM 0 HG SER A 32 1.678 -11.409 1.744 1.00 0.00 H new ATOM 547 N GLY A 33 -0.766 -10.895 5.596 1.00 0.00 N ATOM 548 CA GLY A 33 -1.299 -10.441 6.876 1.00 0.00 C ATOM 549 C GLY A 33 -0.537 -9.214 7.378 1.00 0.00 C ATOM 550 O GLY A 33 -0.639 -8.846 8.548 1.00 0.00 O ATOM 0 H GLY A 33 -1.149 -10.415 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.356 -10.199 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.228 -11.244 7.610 1.00 0.00 H new ATOM 554 N ALA A 34 0.219 -8.584 6.479 1.00 0.00 N ATOM 555 CA ALA A 34 0.990 -7.394 6.832 1.00 0.00 C ATOM 556 C ALA A 34 0.050 -6.247 7.194 1.00 0.00 C ATOM 557 O ALA A 34 -1.107 -6.224 6.775 1.00 0.00 O ATOM 558 CB ALA A 34 1.892 -6.980 5.661 1.00 0.00 C ATOM 0 H ALA A 34 0.313 -8.876 5.506 1.00 0.00 H new ATOM 0 HA ALA A 34 1.615 -7.626 7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.461 -6.092 5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.579 -7.793 5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.277 -6.760 4.788 1.00 0.00 H new ATOM 564 N THR A 35 0.546 -5.305 7.989 1.00 0.00 N ATOM 565 CA THR A 35 -0.266 -4.168 8.411 1.00 0.00 C ATOM 566 C THR A 35 -0.237 -3.062 7.357 1.00 0.00 C ATOM 567 O THR A 35 0.641 -3.028 6.502 1.00 0.00 O ATOM 568 CB THR A 35 0.262 -3.633 9.745 1.00 0.00 C ATOM 569 OG1 THR A 35 1.607 -3.198 9.581 1.00 0.00 O ATOM 570 CG2 THR A 35 0.206 -4.752 10.788 1.00 0.00 C ATOM 0 H THR A 35 1.499 -5.305 8.352 1.00 0.00 H new ATOM 0 HA THR A 35 -1.298 -4.498 8.532 1.00 0.00 H new ATOM 0 HB THR A 35 -0.349 -2.793 10.076 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.946 -2.854 10.434 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.580 -4.380 11.742 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.825 -5.086 10.908 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.822 -5.588 10.458 1.00 0.00 H new ATOM 578 N TYR A 36 -1.209 -2.158 7.431 1.00 0.00 N ATOM 579 CA TYR A 36 -1.295 -1.053 6.481 1.00 0.00 C ATOM 580 C TYR A 36 -0.029 -0.212 6.552 1.00 0.00 C ATOM 581 O TYR A 36 0.489 0.248 5.525 1.00 0.00 O ATOM 582 CB TYR A 36 -2.506 -0.182 6.819 1.00 0.00 C ATOM 583 CG TYR A 36 -3.669 -1.045 7.280 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.840 -2.349 6.784 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.589 -0.530 8.206 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.922 -3.124 7.210 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.669 -1.312 8.633 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.834 -2.608 8.132 1.00 0.00 C ATOM 589 OH TYR A 36 -6.901 -3.380 8.542 1.00 0.00 O ATOM 0 H TYR A 36 -1.946 -2.168 8.136 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.404 -1.454 5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.242 0.531 7.600 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.800 0.398 5.944 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.134 -2.752 6.073 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.464 0.472 8.590 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.053 -4.125 6.825 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.374 -0.915 9.348 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.441 -2.876 9.186 1.00 0.00 H new ATOM 599 N GLU A 37 0.449 -0.013 7.776 1.00 0.00 N ATOM 600 CA GLU A 37 1.649 0.774 8.011 1.00 0.00 C ATOM 601 C GLU A 37 2.872 0.121 7.377 1.00 0.00 C ATOM 602 O GLU A 37 3.651 0.767 6.688 1.00 0.00 O ATOM 603 CB GLU A 37 1.871 0.926 9.520 1.00 0.00 C ATOM 604 CG GLU A 37 0.781 1.820 10.115 1.00 0.00 C ATOM 605 CD GLU A 37 0.979 1.923 11.622 1.00 0.00 C ATOM 606 OE1 GLU A 37 1.893 1.286 12.119 1.00 0.00 O ATOM 607 OE2 GLU A 37 0.220 2.636 12.257 1.00 0.00 O ATOM 0 H GLU A 37 0.020 -0.388 8.622 1.00 0.00 H new ATOM 0 HA GLU A 37 1.512 1.754 7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.854 -0.052 10.000 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.853 1.358 9.711 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.821 2.811 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.204 1.408 9.894 1.00 0.00 H new ATOM 614 N GLN A 38 3.034 -1.170 7.605 1.00 0.00 N ATOM 615 CA GLN A 38 4.172 -1.883 7.055 1.00 0.00 C ATOM 616 C GLN A 38 4.153 -1.838 5.532 1.00 0.00 C ATOM 617 O GLN A 38 5.207 -1.697 4.895 1.00 0.00 O ATOM 618 CB GLN A 38 4.148 -3.327 7.548 1.00 0.00 C ATOM 619 CG GLN A 38 5.413 -4.046 7.080 1.00 0.00 C ATOM 620 CD GLN A 38 5.408 -5.497 7.562 1.00 0.00 C ATOM 621 OE1 GLN A 38 4.528 -6.272 7.189 1.00 0.00 O ATOM 622 NE2 GLN A 38 6.344 -5.915 8.375 1.00 0.00 N ATOM 0 H GLN A 38 2.398 -1.741 8.162 1.00 0.00 H new ATOM 0 HA GLN A 38 5.091 -1.402 7.391 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.085 -3.350 8.636 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.264 -3.838 7.167 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.474 -4.017 5.992 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.295 -3.532 7.463 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.074 -5.274 8.685 1.00 0.00 H new ATOM 0 HE22 GLN A 38 6.344 -6.882 8.699 1.00 0.00 H new ATOM 631 N ILE A 39 2.954 -1.972 4.958 1.00 0.00 N ATOM 632 CA ILE A 39 2.817 -1.955 3.511 1.00 0.00 C ATOM 633 C ILE A 39 3.232 -0.600 2.934 1.00 0.00 C ATOM 634 O ILE A 39 3.983 -0.551 1.950 1.00 0.00 O ATOM 635 CB ILE A 39 1.373 -2.250 3.111 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.013 -3.678 3.509 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.250 -2.140 1.592 1.00 0.00 C ATOM 638 CD1 ILE A 39 -0.509 -3.866 3.445 1.00 0.00 C ATOM 0 H ILE A 39 2.080 -2.091 5.470 1.00 0.00 H new ATOM 0 HA ILE A 39 3.474 -2.726 3.107 1.00 0.00 H new ATOM 0 HB ILE A 39 0.710 -1.542 3.608 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.505 -4.386 2.842 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.373 -3.886 4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.222 -2.349 1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.522 -1.132 1.277 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.918 -2.860 1.120 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.762 -4.887 3.730 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.991 -3.168 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.857 -3.676 2.430 1.00 0.00 H new ATOM 650 N LYS A 40 2.792 0.524 3.534 1.00 0.00 N ATOM 651 CA LYS A 40 3.226 1.804 2.975 1.00 0.00 C ATOM 652 C LYS A 40 4.696 1.987 3.185 1.00 0.00 C ATOM 653 O LYS A 40 5.316 2.611 2.346 1.00 0.00 O ATOM 654 CB LYS A 40 2.527 3.045 3.517 1.00 0.00 C ATOM 655 CG LYS A 40 2.739 3.162 5.023 1.00 0.00 C ATOM 656 CD LYS A 40 2.111 4.472 5.496 1.00 0.00 C ATOM 657 CE LYS A 40 2.467 4.726 6.959 1.00 0.00 C ATOM 658 NZ LYS A 40 1.959 6.067 7.357 1.00 0.00 N ATOM 0 H LYS A 40 2.180 0.570 4.348 1.00 0.00 H new ATOM 0 HA LYS A 40 2.954 1.730 1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.914 3.934 3.019 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.461 2.995 3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.284 2.315 5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.803 3.144 5.259 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.465 5.298 4.879 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.028 4.428 5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.029 3.955 7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.547 4.677 7.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.568 6.019 8.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.739 6.755 7.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.214 6.366 6.696 1.00 0.00 H new ATOM 672 N GLU A 41 5.219 1.494 4.315 1.00 0.00 N ATOM 673 CA GLU A 41 6.626 1.645 4.604 1.00 0.00 C ATOM 674 C GLU A 41 7.443 1.040 3.484 1.00 0.00 C ATOM 675 O GLU A 41 8.342 1.690 2.984 1.00 0.00 O ATOM 676 CB GLU A 41 6.979 0.952 5.907 1.00 0.00 C ATOM 677 CG GLU A 41 8.452 1.196 6.226 1.00 0.00 C ATOM 678 CD GLU A 41 8.825 0.546 7.553 1.00 0.00 C ATOM 679 OE1 GLU A 41 7.922 0.185 8.291 1.00 0.00 O ATOM 680 OE2 GLU A 41 10.010 0.425 7.818 1.00 0.00 O ATOM 0 H GLU A 41 4.686 0.995 5.028 1.00 0.00 H new ATOM 0 HA GLU A 41 6.849 2.708 4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.353 1.331 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.785 -0.118 5.828 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.075 0.791 5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.648 2.267 6.271 1.00 0.00 H new ATOM 687 N TRP A 42 7.107 -0.187 3.088 1.00 0.00 N ATOM 688 CA TRP A 42 7.846 -0.834 2.012 1.00 0.00 C ATOM 689 C TRP A 42 7.711 -0.043 0.731 1.00 0.00 C ATOM 690 O TRP A 42 8.686 0.151 0.006 1.00 0.00 O ATOM 691 CB TRP A 42 7.318 -2.248 1.744 1.00 0.00 C ATOM 692 CG TRP A 42 7.587 -3.183 2.888 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.696 -3.206 3.677 1.00 0.00 C ATOM 694 CD2 TRP A 42 6.734 -4.264 3.360 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.564 -4.224 4.597 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.377 -4.904 4.443 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.475 -4.743 2.959 1.00 0.00 C ATOM 698 CZ2 TRP A 42 6.797 -5.981 5.103 1.00 0.00 C ATOM 699 CZ3 TRP A 42 4.885 -5.832 3.622 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.546 -6.449 4.692 1.00 0.00 C ATOM 0 H TRP A 42 6.347 -0.739 3.486 1.00 0.00 H new ATOM 0 HA TRP A 42 8.889 -0.884 2.326 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.245 -2.204 1.559 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.782 -2.641 0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.540 -2.537 3.596 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.262 -4.447 5.307 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.958 -4.271 2.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.310 -6.453 5.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.918 -6.195 3.306 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.089 -7.286 5.199 1.00 0.00 H new ATOM 711 N ILE A 43 6.499 0.411 0.458 1.00 0.00 N ATOM 712 CA ILE A 43 6.243 1.161 -0.764 1.00 0.00 C ATOM 713 C ILE A 43 7.029 2.468 -0.819 1.00 0.00 C ATOM 714 O ILE A 43 7.627 2.794 -1.841 1.00 0.00 O ATOM 715 CB ILE A 43 4.742 1.465 -0.876 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.962 0.176 -1.139 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.481 2.439 -2.031 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.469 0.451 -0.945 1.00 0.00 C ATOM 0 H ILE A 43 5.684 0.277 1.057 1.00 0.00 H new ATOM 0 HA ILE A 43 6.571 0.543 -1.600 1.00 0.00 H new ATOM 0 HB ILE A 43 4.415 1.912 0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.151 -0.179 -2.152 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.292 -0.610 -0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.413 2.645 -2.099 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.020 3.369 -1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.825 1.996 -2.966 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.904 -0.462 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.291 0.787 0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.148 1.224 -1.643 1.00 0.00 H new ATOM 730 N GLU A 44 7.035 3.221 0.266 1.00 0.00 N ATOM 731 CA GLU A 44 7.729 4.482 0.264 1.00 0.00 C ATOM 732 C GLU A 44 9.241 4.273 0.183 1.00 0.00 C ATOM 733 O GLU A 44 9.913 5.037 -0.504 1.00 0.00 O ATOM 734 CB GLU A 44 7.272 5.362 1.453 1.00 0.00 C ATOM 735 CG GLU A 44 7.725 4.788 2.816 1.00 0.00 C ATOM 736 CD GLU A 44 8.524 5.824 3.612 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.724 5.902 3.410 1.00 0.00 O ATOM 738 OE2 GLU A 44 7.917 6.526 4.404 1.00 0.00 O ATOM 0 H GLU A 44 6.573 2.981 1.143 1.00 0.00 H new ATOM 0 HA GLU A 44 7.463 5.039 -0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.674 6.368 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.186 5.449 1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.853 4.477 3.391 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.335 3.899 2.655 1.00 0.00 H new ATOM 745 N ASN A 45 9.770 3.222 0.831 1.00 0.00 N ATOM 746 CA ASN A 45 11.198 2.938 0.758 1.00 0.00 C ATOM 747 C ASN A 45 11.602 2.611 -0.681 1.00 0.00 C ATOM 748 O ASN A 45 12.637 3.078 -1.158 1.00 0.00 O ATOM 749 CB ASN A 45 11.536 1.747 1.666 1.00 0.00 C ATOM 750 CG ASN A 45 13.030 1.430 1.601 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.853 2.335 1.472 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.432 0.190 1.686 1.00 0.00 N ATOM 0 H ASN A 45 9.233 2.568 1.401 1.00 0.00 H new ATOM 0 HA ASN A 45 11.747 3.819 1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.251 1.973 2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.960 0.874 1.360 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.428 -0.027 1.645 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.750 -0.561 1.793 1.00 0.00 H new ATOM 759 N ALA A 46 10.777 1.809 -1.373 1.00 0.00 N ATOM 760 CA ALA A 46 11.067 1.439 -2.758 1.00 0.00 C ATOM 761 C ALA A 46 11.015 2.671 -3.651 1.00 0.00 C ATOM 762 O ALA A 46 11.848 2.848 -4.537 1.00 0.00 O ATOM 763 CB ALA A 46 10.054 0.399 -3.244 1.00 0.00 C ATOM 0 H ALA A 46 9.916 1.411 -0.998 1.00 0.00 H new ATOM 0 HA ALA A 46 12.068 1.010 -2.806 1.00 0.00 H new ATOM 0 HB1 ALA A 46 10.277 0.129 -4.276 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.114 -0.489 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 46 9.049 0.816 -3.187 1.00 0.00 H new ATOM 769 N LEU A 47 10.025 3.520 -3.412 1.00 0.00 N ATOM 770 CA LEU A 47 9.870 4.733 -4.196 1.00 0.00 C ATOM 771 C LEU A 47 11.118 5.610 -4.062 1.00 0.00 C ATOM 772 O LEU A 47 11.629 6.124 -5.057 1.00 0.00 O ATOM 773 CB LEU A 47 8.645 5.494 -3.691 1.00 0.00 C ATOM 774 CG LEU A 47 8.097 6.409 -4.793 1.00 0.00 C ATOM 775 CD1 LEU A 47 6.763 7.005 -4.335 1.00 0.00 C ATOM 776 CD2 LEU A 47 9.102 7.537 -5.094 1.00 0.00 C ATOM 0 H LEU A 47 9.321 3.391 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 47 9.738 4.474 -5.247 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.875 4.790 -3.377 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.911 6.086 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 47 7.944 5.828 -5.703 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.369 7.657 -5.115 1.00 0.00 H new ATOM 0 HD12 LEU A 47 6.053 6.201 -4.140 1.00 0.00 H new ATOM 0 HD13 LEU A 47 6.916 7.582 -3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 47 8.703 8.181 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 47 9.270 8.125 -4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 47 10.046 7.104 -5.426 1.00 0.00 H new ATOM 788 N GLY A 48 11.614 5.772 -2.832 1.00 0.00 N ATOM 789 CA GLY A 48 12.803 6.585 -2.606 1.00 0.00 C ATOM 790 C GLY A 48 14.019 5.987 -3.309 1.00 0.00 C ATOM 791 O GLY A 48 14.799 6.708 -3.935 1.00 0.00 O ATOM 0 H GLY A 48 11.214 5.356 -1.991 1.00 0.00 H new ATOM 0 HA2 GLY A 48 12.630 7.598 -2.970 1.00 0.00 H new ATOM 0 HA3 GLY A 48 12.998 6.660 -1.536 1.00 0.00 H new ATOM 795 N TRP A 49 14.179 4.668 -3.204 1.00 0.00 N ATOM 796 CA TRP A 49 15.311 3.992 -3.837 1.00 0.00 C ATOM 797 C TRP A 49 15.058 3.803 -5.328 1.00 0.00 C ATOM 798 O TRP A 49 15.816 4.297 -6.161 1.00 0.00 O ATOM 799 CB TRP A 49 15.544 2.626 -3.178 1.00 0.00 C ATOM 800 CG TRP A 49 16.522 1.830 -3.989 1.00 0.00 C ATOM 801 CD1 TRP A 49 16.216 0.750 -4.749 1.00 0.00 C ATOM 802 CD2 TRP A 49 17.954 2.039 -4.135 1.00 0.00 C ATOM 803 NE1 TRP A 49 17.376 0.283 -5.349 1.00 0.00 N ATOM 804 CE2 TRP A 49 18.473 1.046 -5.000 1.00 0.00 C ATOM 805 CE3 TRP A 49 18.844 2.986 -3.602 1.00 0.00 C ATOM 806 CZ2 TRP A 49 19.830 0.998 -5.325 1.00 0.00 C ATOM 807 CZ3 TRP A 49 20.207 2.942 -3.925 1.00 0.00 C ATOM 808 CH2 TRP A 49 20.700 1.951 -4.785 1.00 0.00 C ATOM 0 H TRP A 49 13.547 4.052 -2.693 1.00 0.00 H new ATOM 0 HA TRP A 49 16.197 4.613 -3.707 1.00 0.00 H new ATOM 0 HB2 TRP A 49 15.923 2.761 -2.165 1.00 0.00 H new ATOM 0 HB3 TRP A 49 14.601 2.086 -3.096 1.00 0.00 H new ATOM 0 HD1 TRP A 49 15.231 0.323 -4.868 1.00 0.00 H new ATOM 0 HE1 TRP A 49 17.414 -0.524 -5.971 1.00 0.00 H new ATOM 0 HE3 TRP A 49 18.475 3.754 -2.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 20.205 0.232 -5.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 20.881 3.676 -3.509 1.00 0.00 H new ATOM 0 HH2 TRP A 49 21.751 1.923 -5.031 1.00 0.00 H new ATOM 819 N ARG A 50 13.985 3.088 -5.645 1.00 0.00 N ATOM 820 CA ARG A 50 13.617 2.826 -7.031 1.00 0.00 C ATOM 821 C ARG A 50 14.855 2.720 -7.915 1.00 0.00 C ATOM 822 O ARG A 50 15.420 1.641 -7.989 1.00 0.00 O ATOM 823 CB ARG A 50 12.719 3.948 -7.543 1.00 0.00 C ATOM 824 CG ARG A 50 12.245 3.606 -8.955 1.00 0.00 C ATOM 825 CD ARG A 50 11.324 4.710 -9.472 1.00 0.00 C ATOM 826 NE ARG A 50 10.731 4.308 -10.743 1.00 0.00 N ATOM 827 CZ ARG A 50 9.875 5.098 -11.382 1.00 0.00 C ATOM 828 NH1 ARG A 50 9.360 4.718 -12.521 1.00 0.00 N ATOM 829 NH2 ARG A 50 9.544 6.251 -10.869 1.00 0.00 N ATOM 830 OXT ARG A 50 15.220 3.722 -8.510 1.00 0.00 O ATOM 0 H ARG A 50 13.352 2.678 -4.958 1.00 0.00 H new ATOM 0 HA ARG A 50 13.083 1.877 -7.071 1.00 0.00 H new ATOM 0 HB2 ARG A 50 11.863 4.077 -6.880 1.00 0.00 H new ATOM 0 HB3 ARG A 50 13.263 4.892 -7.548 1.00 0.00 H new ATOM 0 HG2 ARG A 50 13.102 3.494 -9.619 1.00 0.00 H new ATOM 0 HG3 ARG A 50 11.718 2.652 -8.951 1.00 0.00 H new ATOM 0 HD2 ARG A 50 10.540 4.912 -8.743 1.00 0.00 H new ATOM 0 HD3 ARG A 50 11.887 5.635 -9.600 1.00 0.00 H new ATOM 0 HE ARG A 50 10.978 3.405 -11.148 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.615 3.815 -12.920 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.703 5.325 -13.011 1.00 0.00 H new ATOM 0 HH21 ARG A 50 9.942 6.546 -9.978 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.887 6.858 -11.359 1.00 0.00 H new TER 844 ARG A 50