USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 457 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -126:sc= -0.058 (180deg=-0.622) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 38:sc= -3.11! USER MOD Single : A 9 CYS SG : rot -150:sc= -0.295 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.192 USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.102 (180deg=-0.466) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -27:sc= 0.129 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0102 K(o=-0.01,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc= 0.34 (180deg=0.288) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -1.73! C(o=-1.7!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.286 -12.431 6.701 1.00 0.00 N ATOM 2 CA MET A 1 -8.176 -11.904 5.865 1.00 0.00 C ATOM 3 C MET A 1 -8.067 -10.387 5.983 1.00 0.00 C ATOM 4 O MET A 1 -9.058 -9.702 6.238 1.00 0.00 O ATOM 5 CB MET A 1 -8.429 -12.305 4.411 1.00 0.00 C ATOM 6 CG MET A 1 -8.401 -13.808 4.182 1.00 0.00 C ATOM 7 SD MET A 1 -9.672 -14.359 3.029 1.00 0.00 S ATOM 8 CE MET A 1 -8.779 -15.609 2.109 1.00 0.00 C ATOM 0 H1 MET A 1 -8.923 -13.173 7.333 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.689 -11.659 7.269 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.024 -12.831 6.087 1.00 0.00 H new ATOM 0 HA MET A 1 -7.234 -12.327 6.213 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.398 -11.916 4.099 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.677 -11.835 3.777 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.421 -14.095 3.801 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.535 -14.319 5.135 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.435 -16.044 1.355 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.916 -15.155 1.621 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.441 -16.390 2.790 1.00 0.00 H new ATOM 20 N TYR A 2 -6.857 -9.870 5.800 1.00 0.00 N ATOM 21 CA TYR A 2 -6.614 -8.434 5.895 1.00 0.00 C ATOM 22 C TYR A 2 -6.356 -7.820 4.521 1.00 0.00 C ATOM 23 O TYR A 2 -5.965 -8.511 3.579 1.00 0.00 O ATOM 24 CB TYR A 2 -5.421 -8.155 6.812 1.00 0.00 C ATOM 25 CG TYR A 2 -5.762 -8.158 8.287 1.00 0.00 C ATOM 26 CD1 TYR A 2 -6.789 -7.366 8.786 1.00 0.00 C ATOM 27 CD2 TYR A 2 -5.044 -8.942 9.181 1.00 0.00 C ATOM 28 CE1 TYR A 2 -7.097 -7.364 10.133 1.00 0.00 C ATOM 29 CE2 TYR A 2 -5.346 -8.945 10.529 1.00 0.00 C ATOM 30 CZ TYR A 2 -6.373 -8.154 11.000 1.00 0.00 C ATOM 31 OH TYR A 2 -6.677 -8.155 12.341 1.00 0.00 O ATOM 0 H TYR A 2 -6.028 -10.424 5.585 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.510 -7.976 6.314 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.651 -8.904 6.626 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.994 -7.187 6.551 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.355 -6.742 8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.236 -9.559 8.816 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.901 -6.746 10.505 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -4.781 -9.564 11.211 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.073 -8.766 12.813 1.00 0.00 H new ATOM 41 N ILE A 3 -6.572 -6.515 4.426 1.00 0.00 N ATOM 42 CA ILE A 3 -6.354 -5.777 3.189 1.00 0.00 C ATOM 43 C ILE A 3 -5.476 -4.558 3.448 1.00 0.00 C ATOM 44 O ILE A 3 -5.400 -4.073 4.575 1.00 0.00 O ATOM 45 CB ILE A 3 -7.686 -5.302 2.579 1.00 0.00 C ATOM 46 CG1 ILE A 3 -8.536 -4.601 3.640 1.00 0.00 C ATOM 47 CG2 ILE A 3 -8.449 -6.467 1.971 1.00 0.00 C ATOM 48 CD1 ILE A 3 -9.406 -3.498 3.083 1.00 0.00 C ATOM 0 H ILE A 3 -6.902 -5.940 5.201 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.862 -6.452 2.489 1.00 0.00 H new ATOM 0 HB ILE A 3 -7.463 -4.591 1.784 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.169 -5.339 4.133 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.879 -4.184 4.403 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -9.386 -6.106 1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.848 -6.926 1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.661 -7.206 2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.981 -3.045 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.778 -2.740 2.615 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.088 -3.912 2.340 1.00 0.00 H new ATOM 60 N ILE A 4 -4.831 -4.053 2.404 1.00 0.00 N ATOM 61 CA ILE A 4 -3.982 -2.877 2.538 1.00 0.00 C ATOM 62 C ILE A 4 -4.476 -1.754 1.624 1.00 0.00 C ATOM 63 O ILE A 4 -5.064 -2.007 0.573 1.00 0.00 O ATOM 64 CB ILE A 4 -2.500 -3.221 2.239 1.00 0.00 C ATOM 65 CG1 ILE A 4 -1.852 -3.848 3.476 1.00 0.00 C ATOM 66 CG2 ILE A 4 -1.710 -1.993 1.807 1.00 0.00 C ATOM 67 CD1 ILE A 4 -1.926 -5.358 3.503 1.00 0.00 C ATOM 0 H ILE A 4 -4.879 -4.437 1.460 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.041 -2.532 3.570 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.484 -3.933 1.414 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.806 -3.544 3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.337 -3.453 4.369 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.677 -2.277 1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.153 -1.575 0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.734 -1.247 2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.446 -5.730 4.409 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.970 -5.671 3.490 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.415 -5.763 2.630 1.00 0.00 H new ATOM 79 N PHE A 5 -4.274 -0.514 2.051 1.00 0.00 N ATOM 80 CA PHE A 5 -4.721 0.642 1.280 1.00 0.00 C ATOM 81 C PHE A 5 -3.709 1.777 1.382 1.00 0.00 C ATOM 82 O PHE A 5 -2.589 1.574 1.851 1.00 0.00 O ATOM 83 CB PHE A 5 -6.096 1.119 1.766 1.00 0.00 C ATOM 84 CG PHE A 5 -6.473 0.647 3.141 1.00 0.00 C ATOM 85 CD1 PHE A 5 -7.001 -0.619 3.337 1.00 0.00 C ATOM 86 CD2 PHE A 5 -6.341 1.489 4.232 1.00 0.00 C ATOM 87 CE1 PHE A 5 -7.360 -1.045 4.601 1.00 0.00 C ATOM 88 CE2 PHE A 5 -6.707 1.072 5.494 1.00 0.00 C ATOM 89 CZ PHE A 5 -7.210 -0.197 5.681 1.00 0.00 C ATOM 0 H PHE A 5 -3.804 -0.282 2.926 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.806 0.340 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.113 2.209 1.753 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.854 0.780 1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.133 -1.279 2.493 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.946 2.485 4.093 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.757 -2.039 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.599 1.740 6.336 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.487 -0.528 6.671 1.00 0.00 H new ATOM 99 N ARG A 6 -4.096 2.971 0.937 1.00 0.00 N ATOM 100 CA ARG A 6 -3.192 4.116 0.967 1.00 0.00 C ATOM 101 C ARG A 6 -3.915 5.396 1.369 1.00 0.00 C ATOM 102 O ARG A 6 -4.947 5.746 0.795 1.00 0.00 O ATOM 103 CB ARG A 6 -2.537 4.306 -0.401 1.00 0.00 C ATOM 104 CG ARG A 6 -1.308 3.436 -0.616 1.00 0.00 C ATOM 105 CD ARG A 6 -1.054 3.185 -2.094 1.00 0.00 C ATOM 106 NE ARG A 6 -1.165 4.409 -2.884 1.00 0.00 N ATOM 107 CZ ARG A 6 -0.382 4.691 -3.923 1.00 0.00 C ATOM 108 NH1 ARG A 6 0.566 3.842 -4.294 1.00 0.00 N ATOM 109 NH2 ARG A 6 -0.548 5.825 -4.589 1.00 0.00 N ATOM 0 H ARG A 6 -5.021 3.169 0.555 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.427 3.910 1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.268 4.085 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.255 5.353 -0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.437 3.919 -0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.440 2.484 -0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.059 2.759 -2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.767 2.448 -2.464 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.883 5.086 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.697 2.969 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.164 4.062 -5.091 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.276 6.481 -4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.052 6.041 -5.385 1.00 0.00 H new ATOM 123 N CYS A 7 -3.354 6.105 2.344 1.00 0.00 N ATOM 124 CA CYS A 7 -3.927 7.362 2.800 1.00 0.00 C ATOM 125 C CYS A 7 -3.602 8.476 1.815 1.00 0.00 C ATOM 126 O CYS A 7 -2.689 8.338 1.001 1.00 0.00 O ATOM 127 CB CYS A 7 -3.399 7.712 4.191 1.00 0.00 C ATOM 128 SG CYS A 7 -4.325 9.021 5.027 1.00 0.00 S ATOM 0 H CYS A 7 -2.502 5.828 2.832 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.010 7.252 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.418 6.816 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.356 8.018 4.105 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.592 8.890 4.767 1.00 0.00 H new ATOM 134 N ASP A 8 -4.314 9.597 1.925 1.00 0.00 N ATOM 135 CA ASP A 8 -4.110 10.721 1.015 1.00 0.00 C ATOM 136 C ASP A 8 -2.698 11.274 1.150 1.00 0.00 C ATOM 137 O ASP A 8 -2.121 11.775 0.185 1.00 0.00 O ATOM 138 CB ASP A 8 -5.134 11.824 1.293 1.00 0.00 C ATOM 139 CG ASP A 8 -4.871 12.543 2.603 1.00 0.00 C ATOM 140 OD1 ASP A 8 -5.250 12.002 3.663 1.00 0.00 O ATOM 141 OD2 ASP A 8 -4.288 13.646 2.567 1.00 0.00 O ATOM 0 H ASP A 8 -5.033 9.750 2.632 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.246 10.362 -0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.117 12.546 0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.134 11.390 1.314 1.00 0.00 H new ATOM 146 N CYS A 9 -2.136 11.151 2.346 1.00 0.00 N ATOM 147 CA CYS A 9 -0.769 11.588 2.597 1.00 0.00 C ATOM 148 C CYS A 9 0.223 10.623 1.952 1.00 0.00 C ATOM 149 O CYS A 9 1.435 10.747 2.131 1.00 0.00 O ATOM 150 CB CYS A 9 -0.510 11.663 4.101 1.00 0.00 C ATOM 151 SG CYS A 9 -1.591 12.814 4.981 1.00 0.00 S ATOM 0 H CYS A 9 -2.607 10.752 3.158 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.636 12.578 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.631 10.668 4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.527 11.957 4.266 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.965 13.293 6.015 1.00 0.00 H new ATOM 157 N GLY A 10 -0.310 9.651 1.218 1.00 0.00 N ATOM 158 CA GLY A 10 0.523 8.644 0.590 1.00 0.00 C ATOM 159 C GLY A 10 0.876 7.535 1.558 1.00 0.00 C ATOM 160 O GLY A 10 1.836 6.791 1.345 1.00 0.00 O ATOM 0 H GLY A 10 -1.310 9.544 1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.003 8.225 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.436 9.107 0.216 1.00 0.00 H new ATOM 164 N ARG A 11 0.130 7.466 2.655 1.00 0.00 N ATOM 165 CA ARG A 11 0.363 6.457 3.685 1.00 0.00 C ATOM 166 C ARG A 11 -0.241 5.113 3.294 1.00 0.00 C ATOM 167 O ARG A 11 -0.618 4.904 2.142 1.00 0.00 O ATOM 168 CB ARG A 11 -0.213 6.921 5.024 1.00 0.00 C ATOM 169 CG ARG A 11 0.047 8.389 5.322 1.00 0.00 C ATOM 170 CD ARG A 11 0.520 8.594 6.752 1.00 0.00 C ATOM 171 NE ARG A 11 1.977 8.612 6.850 1.00 0.00 N ATOM 172 CZ ARG A 11 2.670 9.629 7.354 1.00 0.00 C ATOM 173 NH1 ARG A 11 2.042 10.706 7.805 1.00 0.00 N ATOM 174 NH2 ARG A 11 3.994 9.569 7.408 1.00 0.00 N ATOM 0 H ARG A 11 -0.644 8.099 2.855 1.00 0.00 H new ATOM 0 HA ARG A 11 1.441 6.327 3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.288 6.743 5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.214 6.315 5.823 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.797 8.774 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.865 8.962 5.154 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.119 9.533 7.135 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.124 7.798 7.382 1.00 0.00 H new ATOM 0 HE ARG A 11 2.492 7.799 6.513 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.024 10.756 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.577 11.484 8.191 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.482 8.742 7.063 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.525 10.350 7.795 1.00 0.00 H new ATOM 188 N ALA A 12 -0.318 4.205 4.262 1.00 0.00 N ATOM 189 CA ALA A 12 -0.888 2.882 4.036 1.00 0.00 C ATOM 190 C ALA A 12 -1.341 2.254 5.351 1.00 0.00 C ATOM 191 O ALA A 12 -0.726 2.476 6.394 1.00 0.00 O ATOM 192 CB ALA A 12 0.120 1.985 3.336 1.00 0.00 C ATOM 0 H ALA A 12 0.009 4.363 5.215 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.762 2.991 3.394 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.320 1.001 3.174 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.392 2.423 2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.011 1.887 3.956 1.00 0.00 H new ATOM 198 N LEU A 13 -2.418 1.473 5.302 1.00 0.00 N ATOM 199 CA LEU A 13 -2.932 0.814 6.503 1.00 0.00 C ATOM 200 C LEU A 13 -3.487 -0.575 6.186 1.00 0.00 C ATOM 201 O LEU A 13 -3.406 -1.041 5.050 1.00 0.00 O ATOM 202 CB LEU A 13 -4.009 1.676 7.163 1.00 0.00 C ATOM 203 CG LEU A 13 -3.489 2.711 8.162 1.00 0.00 C ATOM 204 CD1 LEU A 13 -4.434 3.900 8.238 1.00 0.00 C ATOM 205 CD2 LEU A 13 -3.308 2.083 9.536 1.00 0.00 C ATOM 0 H LEU A 13 -2.949 1.281 4.452 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.100 0.691 7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.566 2.195 6.383 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.713 1.021 7.676 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.518 3.065 7.816 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.048 4.626 8.953 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.513 4.365 7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.419 3.562 8.560 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.937 2.834 10.233 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.265 1.700 9.890 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.591 1.264 9.470 1.00 0.00 H new ATOM 217 N TYR A 14 -4.046 -1.233 7.203 1.00 0.00 N ATOM 218 CA TYR A 14 -4.603 -2.576 7.042 1.00 0.00 C ATOM 219 C TYR A 14 -5.956 -2.703 7.746 1.00 0.00 C ATOM 220 O TYR A 14 -6.157 -2.160 8.833 1.00 0.00 O ATOM 221 CB TYR A 14 -3.627 -3.621 7.592 1.00 0.00 C ATOM 222 CG TYR A 14 -3.523 -3.634 9.101 1.00 0.00 C ATOM 223 CD1 TYR A 14 -2.851 -2.624 9.779 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.093 -4.659 9.846 1.00 0.00 C ATOM 225 CE1 TYR A 14 -2.753 -2.635 11.158 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.999 -4.675 11.225 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.329 -3.662 11.876 1.00 0.00 C ATOM 228 OH TYR A 14 -3.233 -3.676 13.248 1.00 0.00 O ATOM 0 H TYR A 14 -4.125 -0.857 8.148 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.756 -2.751 5.977 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.939 -4.608 7.251 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.638 -3.436 7.172 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.398 -1.818 9.220 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.618 -5.456 9.340 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.228 -1.843 11.671 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.449 -5.478 11.790 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.693 -4.467 13.600 1.00 0.00 H new ATOM 238 N SER A 15 -6.880 -3.430 7.118 1.00 0.00 N ATOM 239 CA SER A 15 -8.211 -3.649 7.684 1.00 0.00 C ATOM 240 C SER A 15 -8.822 -4.934 7.133 1.00 0.00 C ATOM 241 O SER A 15 -8.148 -5.708 6.460 1.00 0.00 O ATOM 242 CB SER A 15 -9.130 -2.465 7.378 1.00 0.00 C ATOM 243 OG SER A 15 -10.304 -2.509 8.171 1.00 0.00 O ATOM 0 H SER A 15 -6.730 -3.879 6.214 1.00 0.00 H new ATOM 0 HA SER A 15 -8.107 -3.742 8.765 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.598 -1.531 7.562 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.401 -2.475 6.322 1.00 0.00 H new ATOM 0 HG SER A 15 -10.873 -1.740 7.957 1.00 0.00 H new ATOM 249 N ARG A 16 -10.096 -5.164 7.430 1.00 0.00 N ATOM 250 CA ARG A 16 -10.784 -6.355 6.944 1.00 0.00 C ATOM 251 C ARG A 16 -11.139 -6.216 5.466 1.00 0.00 C ATOM 252 O ARG A 16 -11.396 -5.114 4.980 1.00 0.00 O ATOM 253 CB ARG A 16 -12.051 -6.618 7.760 1.00 0.00 C ATOM 254 CG ARG A 16 -13.204 -5.694 7.407 1.00 0.00 C ATOM 255 CD ARG A 16 -14.363 -6.460 6.789 1.00 0.00 C ATOM 256 NE ARG A 16 -15.106 -7.230 7.783 1.00 0.00 N ATOM 257 CZ ARG A 16 -15.877 -8.270 7.483 1.00 0.00 C ATOM 258 NH1 ARG A 16 -16.006 -8.662 6.222 1.00 0.00 N ATOM 259 NH2 ARG A 16 -16.522 -8.918 8.444 1.00 0.00 N ATOM 0 H ARG A 16 -10.671 -4.545 8.002 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.107 -7.201 7.061 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -12.364 -7.651 7.607 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.820 -6.509 8.820 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.545 -5.177 8.304 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.859 -4.930 6.711 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -15.037 -5.760 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.983 -7.133 6.020 1.00 0.00 H new ATOM 0 HE ARG A 16 -15.029 -6.954 8.762 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.513 -8.165 5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -16.598 -9.461 5.994 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -16.426 -8.618 9.414 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -17.114 -9.716 8.213 1.00 0.00 H new ATOM 273 N GLU A 17 -11.139 -7.339 4.758 1.00 0.00 N ATOM 274 CA GLU A 17 -11.473 -7.354 3.338 1.00 0.00 C ATOM 275 C GLU A 17 -12.864 -6.776 3.095 1.00 0.00 C ATOM 276 O GLU A 17 -13.872 -7.411 3.406 1.00 0.00 O ATOM 277 CB GLU A 17 -11.400 -8.782 2.791 1.00 0.00 C ATOM 278 CG GLU A 17 -11.096 -8.849 1.304 1.00 0.00 C ATOM 279 CD GLU A 17 -12.350 -8.880 0.452 1.00 0.00 C ATOM 280 OE1 GLU A 17 -13.172 -9.800 0.639 1.00 0.00 O ATOM 281 OE2 GLU A 17 -12.507 -7.984 -0.404 1.00 0.00 O ATOM 0 H GLU A 17 -10.911 -8.255 5.145 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.746 -6.732 2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.632 -9.332 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.348 -9.284 2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.491 -7.987 1.022 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.500 -9.738 1.099 1.00 0.00 H new ATOM 288 N GLY A 18 -12.913 -5.572 2.531 1.00 0.00 N ATOM 289 CA GLY A 18 -14.189 -4.941 2.248 1.00 0.00 C ATOM 290 C GLY A 18 -14.167 -3.441 2.475 1.00 0.00 C ATOM 291 O GLY A 18 -15.138 -2.750 2.173 1.00 0.00 O ATOM 0 H GLY A 18 -12.094 -5.024 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.468 -5.143 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.958 -5.388 2.878 1.00 0.00 H new ATOM 295 N ALA A 19 -13.058 -2.939 3.011 1.00 0.00 N ATOM 296 CA ALA A 19 -12.921 -1.511 3.279 1.00 0.00 C ATOM 297 C ALA A 19 -12.727 -0.724 1.986 1.00 0.00 C ATOM 298 O ALA A 19 -11.725 -0.893 1.290 1.00 0.00 O ATOM 299 CB ALA A 19 -11.763 -1.260 4.233 1.00 0.00 C ATOM 0 H ALA A 19 -12.244 -3.498 3.267 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.843 -1.166 3.747 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.674 -0.190 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.946 -1.782 5.172 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.839 -1.628 3.788 1.00 0.00 H new ATOM 305 N LYS A 20 -13.696 0.127 1.667 1.00 0.00 N ATOM 306 CA LYS A 20 -13.630 0.948 0.463 1.00 0.00 C ATOM 307 C LYS A 20 -12.929 2.271 0.749 1.00 0.00 C ATOM 308 O LYS A 20 -12.025 2.682 0.019 1.00 0.00 O ATOM 309 CB LYS A 20 -15.037 1.215 -0.079 1.00 0.00 C ATOM 310 CG LYS A 20 -15.872 -0.042 -0.254 1.00 0.00 C ATOM 311 CD LYS A 20 -16.717 -0.327 0.979 1.00 0.00 C ATOM 312 CE LYS A 20 -17.992 0.500 0.986 1.00 0.00 C ATOM 313 NZ LYS A 20 -18.915 0.110 -0.114 1.00 0.00 N ATOM 0 H LYS A 20 -14.538 0.267 2.226 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.057 0.403 -0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.555 1.894 0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.956 1.724 -1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -16.521 0.069 -1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.217 -0.891 -0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.970 -1.387 1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.137 -0.111 1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -18.498 0.379 1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.740 1.556 0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.886 0.387 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.631 0.590 -0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.873 -0.920 -0.254 1.00 0.00 H new ATOM 327 N THR A 21 -13.361 2.942 1.810 1.00 0.00 N ATOM 328 CA THR A 21 -12.773 4.216 2.200 1.00 0.00 C ATOM 329 C THR A 21 -12.779 4.373 3.715 1.00 0.00 C ATOM 330 O THR A 21 -13.830 4.573 4.324 1.00 0.00 O ATOM 331 CB THR A 21 -13.533 5.373 1.551 1.00 0.00 C ATOM 332 OG1 THR A 21 -14.899 5.041 1.378 1.00 0.00 O ATOM 333 CG2 THR A 21 -12.979 5.767 0.200 1.00 0.00 C ATOM 0 H THR A 21 -14.117 2.624 2.416 1.00 0.00 H new ATOM 0 HA THR A 21 -11.739 4.233 1.855 1.00 0.00 H new ATOM 0 HB THR A 21 -13.416 6.216 2.233 1.00 0.00 H new ATOM 0 HG1 THR A 21 -15.369 5.794 0.963 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.563 6.593 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.940 6.077 0.309 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.035 4.916 -0.478 1.00 0.00 H new ATOM 341 N ARG A 22 -11.601 4.273 4.318 1.00 0.00 N ATOM 342 CA ARG A 22 -11.470 4.416 5.761 1.00 0.00 C ATOM 343 C ARG A 22 -11.212 5.879 6.119 1.00 0.00 C ATOM 344 O ARG A 22 -11.270 6.749 5.252 1.00 0.00 O ATOM 345 CB ARG A 22 -10.359 3.488 6.286 1.00 0.00 C ATOM 346 CG ARG A 22 -9.056 4.183 6.657 1.00 0.00 C ATOM 347 CD ARG A 22 -8.592 3.788 8.050 1.00 0.00 C ATOM 348 NE ARG A 22 -9.703 3.699 8.994 1.00 0.00 N ATOM 349 CZ ARG A 22 -9.657 3.002 10.124 1.00 0.00 C ATOM 350 NH1 ARG A 22 -8.559 2.336 10.454 1.00 0.00 N ATOM 351 NH2 ARG A 22 -10.711 2.970 10.929 1.00 0.00 N ATOM 0 H ARG A 22 -10.724 4.094 3.830 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.400 4.118 6.244 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.733 2.960 7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.147 2.735 5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.286 3.927 5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -9.192 5.263 6.610 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.080 2.827 8.002 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.868 4.518 8.411 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.563 4.201 8.773 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.745 2.358 9.839 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.528 1.802 11.323 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.558 3.481 10.681 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.674 2.434 11.796 1.00 0.00 H new ATOM 365 N LYS A 23 -10.950 6.157 7.393 1.00 0.00 N ATOM 366 CA LYS A 23 -10.706 7.523 7.831 1.00 0.00 C ATOM 367 C LYS A 23 -9.680 7.559 8.953 1.00 0.00 C ATOM 368 O LYS A 23 -9.685 6.713 9.847 1.00 0.00 O ATOM 369 CB LYS A 23 -12.015 8.168 8.298 1.00 0.00 C ATOM 370 CG LYS A 23 -11.828 9.517 8.976 1.00 0.00 C ATOM 371 CD LYS A 23 -13.076 9.936 9.736 1.00 0.00 C ATOM 372 CE LYS A 23 -13.853 11.005 8.984 1.00 0.00 C ATOM 373 NZ LYS A 23 -15.194 11.242 9.585 1.00 0.00 N ATOM 0 H LYS A 23 -10.902 5.458 8.134 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.310 8.086 6.986 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.675 8.292 7.439 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.516 7.491 8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.983 9.466 9.662 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.586 10.271 8.227 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.714 9.067 9.898 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.795 10.313 10.720 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.285 11.935 8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.970 10.704 7.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.692 11.977 9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.746 10.361 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.082 11.554 10.571 1.00 0.00 H new ATOM 387 N CYS A 24 -8.801 8.552 8.899 1.00 0.00 N ATOM 388 CA CYS A 24 -7.776 8.721 9.913 1.00 0.00 C ATOM 389 C CYS A 24 -8.243 9.720 10.961 1.00 0.00 C ATOM 390 O CYS A 24 -8.555 10.869 10.647 1.00 0.00 O ATOM 391 CB CYS A 24 -6.466 9.192 9.278 1.00 0.00 C ATOM 392 SG CYS A 24 -5.118 7.993 9.392 1.00 0.00 S ATOM 0 H CYS A 24 -8.780 9.254 8.159 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.598 7.759 10.394 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.646 9.422 8.228 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.155 10.120 9.758 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.054 8.481 8.826 1.00 0.00 H new ATOM 398 N VAL A 25 -8.310 9.262 12.202 1.00 0.00 N ATOM 399 CA VAL A 25 -8.765 10.098 13.305 1.00 0.00 C ATOM 400 C VAL A 25 -7.773 11.232 13.567 1.00 0.00 C ATOM 401 O VAL A 25 -8.110 12.229 14.209 1.00 0.00 O ATOM 402 CB VAL A 25 -9.010 9.262 14.586 1.00 0.00 C ATOM 403 CG1 VAL A 25 -8.732 7.784 14.337 1.00 0.00 C ATOM 404 CG2 VAL A 25 -8.187 9.782 15.749 1.00 0.00 C ATOM 0 H VAL A 25 -8.054 8.312 12.472 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.719 10.540 13.018 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.062 9.366 14.852 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.912 7.221 15.253 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.391 7.417 13.550 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.694 7.656 14.030 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.381 9.174 16.633 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.128 9.729 15.498 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.460 10.817 15.954 1.00 0.00 H new ATOM 414 N CYS A 26 -6.574 11.104 13.010 1.00 0.00 N ATOM 415 CA CYS A 26 -5.554 12.135 13.151 1.00 0.00 C ATOM 416 C CYS A 26 -5.969 13.401 12.406 1.00 0.00 C ATOM 417 O CYS A 26 -5.475 14.492 12.690 1.00 0.00 O ATOM 418 CB CYS A 26 -4.211 11.631 12.619 1.00 0.00 C ATOM 419 SG CYS A 26 -2.851 12.807 12.812 1.00 0.00 S ATOM 0 H CYS A 26 -6.285 10.297 12.457 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.447 12.371 14.210 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.953 10.706 13.134 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.319 11.388 11.562 1.00 0.00 H new ATOM 0 HG CYS A 26 -3.323 14.018 12.824 1.00 0.00 H new ATOM 425 N GLY A 27 -6.887 13.243 11.454 1.00 0.00 N ATOM 426 CA GLY A 27 -7.367 14.379 10.686 1.00 0.00 C ATOM 427 C GLY A 27 -7.200 14.185 9.190 1.00 0.00 C ATOM 428 O GLY A 27 -6.593 15.018 8.516 1.00 0.00 O ATOM 0 H GLY A 27 -7.306 12.348 11.202 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.420 14.546 10.912 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.829 15.275 10.995 1.00 0.00 H new ATOM 432 N ARG A 28 -7.745 13.086 8.669 1.00 0.00 N ATOM 433 CA ARG A 28 -7.654 12.784 7.240 1.00 0.00 C ATOM 434 C ARG A 28 -8.529 11.589 6.869 1.00 0.00 C ATOM 435 O ARG A 28 -9.316 11.104 7.682 1.00 0.00 O ATOM 436 CB ARG A 28 -6.204 12.491 6.830 1.00 0.00 C ATOM 437 CG ARG A 28 -5.287 12.118 7.985 1.00 0.00 C ATOM 438 CD ARG A 28 -3.972 11.541 7.490 1.00 0.00 C ATOM 439 NE ARG A 28 -2.854 11.899 8.358 1.00 0.00 N ATOM 440 CZ ARG A 28 -2.362 13.131 8.460 1.00 0.00 C ATOM 441 NH1 ARG A 28 -2.888 14.120 7.751 1.00 0.00 N ATOM 442 NH2 ARG A 28 -1.343 13.374 9.273 1.00 0.00 N ATOM 0 H ARG A 28 -8.254 12.390 9.214 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.009 13.665 6.705 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.202 11.678 6.104 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.797 13.369 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.092 13.000 8.595 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.786 11.391 8.626 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.052 10.456 7.432 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.776 11.901 6.480 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.425 11.162 8.918 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.672 13.938 7.125 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.508 15.063 7.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.936 12.616 9.821 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.966 14.319 9.351 1.00 0.00 H new ATOM 456 N THR A 29 -8.384 11.127 5.629 1.00 0.00 N ATOM 457 CA THR A 29 -9.147 9.986 5.132 1.00 0.00 C ATOM 458 C THR A 29 -8.267 9.098 4.256 1.00 0.00 C ATOM 459 O THR A 29 -7.506 9.593 3.423 1.00 0.00 O ATOM 460 CB THR A 29 -10.364 10.468 4.337 1.00 0.00 C ATOM 461 OG1 THR A 29 -11.193 11.288 5.141 1.00 0.00 O ATOM 462 CG2 THR A 29 -11.217 9.340 3.798 1.00 0.00 C ATOM 0 H THR A 29 -7.741 11.529 4.947 1.00 0.00 H new ATOM 0 HA THR A 29 -9.492 9.402 5.985 1.00 0.00 H new ATOM 0 HB THR A 29 -9.955 11.024 3.493 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.964 11.588 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 29 -12.061 9.754 3.246 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.619 8.717 3.133 1.00 0.00 H new ATOM 0 HG23 THR A 29 -11.587 8.736 4.626 1.00 0.00 H new ATOM 470 N VAL A 30 -8.359 7.787 4.462 1.00 0.00 N ATOM 471 CA VAL A 30 -7.552 6.839 3.701 1.00 0.00 C ATOM 472 C VAL A 30 -8.352 6.199 2.573 1.00 0.00 C ATOM 473 O VAL A 30 -9.313 5.467 2.813 1.00 0.00 O ATOM 474 CB VAL A 30 -6.985 5.731 4.603 1.00 0.00 C ATOM 475 CG1 VAL A 30 -5.985 4.877 3.841 1.00 0.00 C ATOM 476 CG2 VAL A 30 -6.347 6.331 5.844 1.00 0.00 C ATOM 0 H VAL A 30 -8.982 7.359 5.147 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.728 7.410 3.273 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.807 5.089 4.917 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -5.596 4.099 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.478 4.416 2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.163 5.503 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.951 5.533 6.472 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.536 6.998 5.550 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.095 6.894 6.402 1.00 0.00 H new ATOM 486 N ASN A 31 -7.946 6.484 1.341 1.00 0.00 N ATOM 487 CA ASN A 31 -8.603 5.924 0.165 1.00 0.00 C ATOM 488 C ASN A 31 -7.911 4.641 -0.286 1.00 0.00 C ATOM 489 O ASN A 31 -6.741 4.660 -0.673 1.00 0.00 O ATOM 490 CB ASN A 31 -8.604 6.945 -0.976 1.00 0.00 C ATOM 491 CG ASN A 31 -9.432 6.489 -2.163 1.00 0.00 C ATOM 492 OD1 ASN A 31 -10.226 5.554 -2.059 1.00 0.00 O ATOM 493 ND2 ASN A 31 -9.251 7.152 -3.299 1.00 0.00 N ATOM 0 H ASN A 31 -7.162 7.102 1.130 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.632 5.685 0.432 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.993 7.895 -0.609 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.579 7.124 -1.300 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.781 6.892 -4.131 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.582 7.921 -3.340 1.00 0.00 H new ATOM 500 N VAL A 32 -8.625 3.522 -0.217 1.00 0.00 N ATOM 501 CA VAL A 32 -8.060 2.242 -0.631 1.00 0.00 C ATOM 502 C VAL A 32 -7.752 2.237 -2.129 1.00 0.00 C ATOM 503 O VAL A 32 -7.786 3.282 -2.780 1.00 0.00 O ATOM 504 CB VAL A 32 -8.979 1.056 -0.260 1.00 0.00 C ATOM 505 CG1 VAL A 32 -9.576 1.263 1.124 1.00 0.00 C ATOM 506 CG2 VAL A 32 -10.076 0.847 -1.295 1.00 0.00 C ATOM 0 H VAL A 32 -9.587 3.475 0.118 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.125 2.114 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.368 0.153 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -10.221 0.420 1.372 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.774 1.335 1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.161 2.183 1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.701 0.004 -0.998 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.688 1.746 -1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.626 0.640 -2.266 1.00 0.00 H new ATOM 516 N LYS A 33 -7.439 1.062 -2.666 1.00 0.00 N ATOM 517 CA LYS A 33 -7.111 0.931 -4.083 1.00 0.00 C ATOM 518 C LYS A 33 -8.240 1.454 -4.966 1.00 0.00 C ATOM 519 O LYS A 33 -9.270 1.913 -4.471 1.00 0.00 O ATOM 520 CB LYS A 33 -6.823 -0.534 -4.424 1.00 0.00 C ATOM 521 CG LYS A 33 -5.500 -0.746 -5.139 1.00 0.00 C ATOM 522 CD LYS A 33 -5.710 -1.177 -6.582 1.00 0.00 C ATOM 523 CE LYS A 33 -4.939 -2.448 -6.903 1.00 0.00 C ATOM 524 NZ LYS A 33 -3.555 -2.157 -7.369 1.00 0.00 N ATOM 0 H LYS A 33 -7.405 0.187 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.222 1.531 -4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.827 -1.119 -3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.629 -0.918 -5.049 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.920 0.176 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.918 -1.503 -4.613 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.773 -1.339 -6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.391 -0.378 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.898 -3.081 -6.017 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.470 -3.010 -7.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.128 -3.025 -7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.584 -1.429 -8.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.985 -1.814 -6.570 1.00 0.00 H new ATOM 538 N ASP A 34 -8.050 1.359 -6.278 1.00 0.00 N ATOM 539 CA ASP A 34 -9.052 1.823 -7.229 1.00 0.00 C ATOM 540 C ASP A 34 -10.031 0.703 -7.554 1.00 0.00 C ATOM 541 O ASP A 34 -11.246 0.901 -7.535 1.00 0.00 O ATOM 542 CB ASP A 34 -8.380 2.318 -8.511 1.00 0.00 C ATOM 543 CG ASP A 34 -8.480 3.823 -8.675 1.00 0.00 C ATOM 544 OD1 ASP A 34 -9.614 4.335 -8.775 1.00 0.00 O ATOM 545 OD2 ASP A 34 -7.423 4.487 -8.704 1.00 0.00 O ATOM 0 H ASP A 34 -7.212 0.965 -6.706 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.600 2.650 -6.777 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.330 2.025 -8.503 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.840 1.831 -9.370 1.00 0.00 H new ATOM 550 N ARG A 35 -9.494 -0.478 -7.834 1.00 0.00 N ATOM 551 CA ARG A 35 -10.321 -1.641 -8.120 1.00 0.00 C ATOM 552 C ARG A 35 -10.738 -2.321 -6.818 1.00 0.00 C ATOM 553 O ARG A 35 -11.568 -1.796 -6.076 1.00 0.00 O ATOM 554 CB ARG A 35 -9.572 -2.624 -9.024 1.00 0.00 C ATOM 555 CG ARG A 35 -9.033 -1.995 -10.298 1.00 0.00 C ATOM 556 CD ARG A 35 -8.320 -3.020 -11.165 1.00 0.00 C ATOM 557 NE ARG A 35 -7.197 -2.437 -11.893 1.00 0.00 N ATOM 558 CZ ARG A 35 -7.330 -1.734 -13.015 1.00 0.00 C ATOM 559 NH1 ARG A 35 -8.534 -1.528 -13.534 1.00 0.00 N ATOM 560 NH2 ARG A 35 -6.259 -1.237 -13.619 1.00 0.00 N ATOM 0 H ARG A 35 -8.490 -0.655 -7.869 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.218 -1.311 -8.645 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.743 -3.058 -8.465 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.241 -3.442 -9.289 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.853 -1.548 -10.860 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.344 -1.189 -10.044 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.961 -3.837 -10.539 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.028 -3.449 -11.874 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.258 -2.576 -11.521 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.360 -1.909 -13.073 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.633 -0.989 -14.394 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.332 -1.393 -13.224 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.362 -0.698 -14.479 1.00 0.00 H new ATOM 574 N ARG A 36 -10.154 -3.483 -6.537 1.00 0.00 N ATOM 575 CA ARG A 36 -10.448 -4.209 -5.309 1.00 0.00 C ATOM 576 C ARG A 36 -9.740 -3.567 -4.117 1.00 0.00 C ATOM 577 O ARG A 36 -10.286 -2.681 -3.459 1.00 0.00 O ATOM 578 CB ARG A 36 -10.028 -5.676 -5.441 1.00 0.00 C ATOM 579 CG ARG A 36 -10.159 -6.220 -6.854 1.00 0.00 C ATOM 580 CD ARG A 36 -8.863 -6.854 -7.332 1.00 0.00 C ATOM 581 NE ARG A 36 -8.974 -7.358 -8.699 1.00 0.00 N ATOM 582 CZ ARG A 36 -8.025 -8.065 -9.306 1.00 0.00 C ATOM 583 NH1 ARG A 36 -6.896 -8.351 -8.670 1.00 0.00 N ATOM 584 NH2 ARG A 36 -8.204 -8.488 -10.550 1.00 0.00 N ATOM 0 H ARG A 36 -9.474 -3.941 -7.145 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.524 -4.164 -5.138 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.993 -5.780 -5.115 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.636 -6.282 -4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.960 -6.959 -6.887 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -10.441 -5.413 -7.530 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.059 -6.120 -7.280 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.591 -7.672 -6.665 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.829 -7.156 -9.218 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.754 -8.028 -7.713 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.170 -8.893 -9.138 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.070 -8.271 -11.043 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.475 -9.030 -11.014 1.00 0.00 H new ATOM 598 N ILE A 37 -8.522 -4.028 -3.847 1.00 0.00 N ATOM 599 CA ILE A 37 -7.730 -3.517 -2.733 1.00 0.00 C ATOM 600 C ILE A 37 -6.240 -3.742 -2.985 1.00 0.00 C ATOM 601 O ILE A 37 -5.856 -4.652 -3.721 1.00 0.00 O ATOM 602 CB ILE A 37 -8.153 -4.193 -1.405 1.00 0.00 C ATOM 603 CG1 ILE A 37 -8.949 -3.205 -0.541 1.00 0.00 C ATOM 604 CG2 ILE A 37 -6.950 -4.739 -0.641 1.00 0.00 C ATOM 605 CD1 ILE A 37 -8.094 -2.180 0.174 1.00 0.00 C ATOM 0 H ILE A 37 -8.060 -4.759 -4.388 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.913 -2.446 -2.651 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.791 -5.043 -1.647 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.669 -2.685 -1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.521 -3.765 0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.288 -5.205 0.284 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -6.435 -5.479 -1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.266 -3.923 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.732 -1.521 0.762 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.392 -2.689 0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.542 -1.592 -0.559 1.00 0.00 H new ATOM 617 N PHE A 38 -5.407 -2.921 -2.355 1.00 0.00 N ATOM 618 CA PHE A 38 -3.963 -3.058 -2.484 1.00 0.00 C ATOM 619 C PHE A 38 -3.421 -3.956 -1.378 1.00 0.00 C ATOM 620 O PHE A 38 -3.973 -4.002 -0.284 1.00 0.00 O ATOM 621 CB PHE A 38 -3.290 -1.685 -2.423 1.00 0.00 C ATOM 622 CG PHE A 38 -2.015 -1.607 -3.212 1.00 0.00 C ATOM 623 CD1 PHE A 38 -0.833 -2.112 -2.694 1.00 0.00 C ATOM 624 CD2 PHE A 38 -1.998 -1.033 -4.472 1.00 0.00 C ATOM 625 CE1 PHE A 38 0.342 -2.043 -3.418 1.00 0.00 C ATOM 626 CE2 PHE A 38 -0.827 -0.961 -5.202 1.00 0.00 C ATOM 627 CZ PHE A 38 0.346 -1.467 -4.674 1.00 0.00 C ATOM 0 H PHE A 38 -5.707 -2.156 -1.751 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.741 -3.513 -3.449 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.985 -0.932 -2.795 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.080 -1.438 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.830 -2.565 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.912 -0.636 -4.890 1.00 0.00 H new ATOM 0 HE1 PHE A 38 1.257 -2.439 -3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.828 -0.510 -6.183 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.263 -1.412 -5.242 1.00 0.00 H new ATOM 637 N GLY A 39 -2.357 -4.690 -1.682 1.00 0.00 N ATOM 638 CA GLY A 39 -1.762 -5.585 -0.706 1.00 0.00 C ATOM 639 C GLY A 39 -2.789 -6.452 0.002 1.00 0.00 C ATOM 640 O GLY A 39 -3.345 -6.056 1.025 1.00 0.00 O ATOM 0 H GLY A 39 -1.894 -4.681 -2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.034 -6.226 -1.204 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.217 -4.998 0.033 1.00 0.00 H new ATOM 644 N ARG A 40 -3.045 -7.635 -0.544 1.00 0.00 N ATOM 645 CA ARG A 40 -3.999 -8.556 0.058 1.00 0.00 C ATOM 646 C ARG A 40 -3.289 -9.487 1.031 1.00 0.00 C ATOM 647 O ARG A 40 -2.811 -10.556 0.651 1.00 0.00 O ATOM 648 CB ARG A 40 -4.716 -9.368 -1.020 1.00 0.00 C ATOM 649 CG ARG A 40 -6.197 -9.566 -0.746 1.00 0.00 C ATOM 650 CD ARG A 40 -6.446 -10.781 0.133 1.00 0.00 C ATOM 651 NE ARG A 40 -6.380 -12.027 -0.625 1.00 0.00 N ATOM 652 CZ ARG A 40 -7.435 -12.798 -0.872 1.00 0.00 C ATOM 653 NH1 ARG A 40 -8.634 -12.452 -0.421 1.00 0.00 N ATOM 654 NH2 ARG A 40 -7.292 -13.916 -1.570 1.00 0.00 N ATOM 0 H ARG A 40 -2.607 -7.977 -1.399 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.742 -7.975 0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -4.596 -8.867 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -4.237 -10.343 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.600 -8.677 -0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.730 -9.684 -1.690 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.709 -10.805 0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.426 -10.694 0.603 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.473 -12.323 -0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.748 -11.593 0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.441 -13.045 -0.612 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.372 -14.186 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.102 -14.507 -1.759 1.00 0.00 H new ATOM 668 N ALA A 41 -3.192 -9.052 2.281 1.00 0.00 N ATOM 669 CA ALA A 41 -2.510 -9.824 3.308 1.00 0.00 C ATOM 670 C ALA A 41 -3.489 -10.665 4.115 1.00 0.00 C ATOM 671 O ALA A 41 -4.295 -10.134 4.874 1.00 0.00 O ATOM 672 CB ALA A 41 -1.734 -8.900 4.229 1.00 0.00 C ATOM 0 H ALA A 41 -3.579 -8.166 2.607 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.816 -10.502 2.810 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.228 -9.489 4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.995 -8.346 3.650 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.421 -8.201 4.706 1.00 0.00 H new ATOM 678 N ASP A 42 -3.395 -11.981 3.967 1.00 0.00 N ATOM 679 CA ASP A 42 -4.256 -12.890 4.710 1.00 0.00 C ATOM 680 C ASP A 42 -3.711 -13.097 6.117 1.00 0.00 C ATOM 681 O ASP A 42 -4.469 -13.278 7.070 1.00 0.00 O ATOM 682 CB ASP A 42 -4.369 -14.234 3.986 1.00 0.00 C ATOM 683 CG ASP A 42 -3.393 -14.362 2.833 1.00 0.00 C ATOM 684 OD1 ASP A 42 -2.194 -14.594 3.093 1.00 0.00 O ATOM 685 OD2 ASP A 42 -3.829 -14.230 1.670 1.00 0.00 O ATOM 0 H ASP A 42 -2.733 -12.440 3.341 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.250 -12.448 4.778 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.193 -15.041 4.697 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.385 -14.356 3.611 1.00 0.00 H new ATOM 690 N ASP A 43 -2.386 -13.090 6.233 1.00 0.00 N ATOM 691 CA ASP A 43 -1.727 -13.252 7.522 1.00 0.00 C ATOM 692 C ASP A 43 -1.533 -11.904 8.207 1.00 0.00 C ATOM 693 O ASP A 43 -1.054 -10.952 7.593 1.00 0.00 O ATOM 694 CB ASP A 43 -0.375 -13.945 7.344 1.00 0.00 C ATOM 695 CG ASP A 43 -0.149 -15.046 8.362 1.00 0.00 C ATOM 696 OD1 ASP A 43 -1.112 -15.783 8.663 1.00 0.00 O ATOM 697 OD2 ASP A 43 0.990 -15.171 8.858 1.00 0.00 O ATOM 0 H ASP A 43 -1.747 -12.973 5.446 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.365 -13.871 8.152 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.315 -14.365 6.340 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.422 -13.207 7.429 1.00 0.00 H new ATOM 702 N PHE A 44 -1.907 -11.828 9.481 1.00 0.00 N ATOM 703 CA PHE A 44 -1.753 -10.595 10.247 1.00 0.00 C ATOM 704 C PHE A 44 -0.299 -10.135 10.235 1.00 0.00 C ATOM 705 O PHE A 44 -0.016 -8.936 10.217 1.00 0.00 O ATOM 706 CB PHE A 44 -2.233 -10.799 11.687 1.00 0.00 C ATOM 707 CG PHE A 44 -1.878 -9.667 12.611 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.416 -8.404 12.421 1.00 0.00 C ATOM 709 CD2 PHE A 44 -1.004 -9.867 13.668 1.00 0.00 C ATOM 710 CE1 PHE A 44 -2.090 -7.362 13.269 1.00 0.00 C ATOM 711 CE2 PHE A 44 -0.675 -8.830 14.519 1.00 0.00 C ATOM 712 CZ PHE A 44 -1.219 -7.576 14.320 1.00 0.00 C ATOM 0 H PHE A 44 -2.317 -12.602 10.003 1.00 0.00 H new ATOM 0 HA PHE A 44 -2.364 -9.822 9.781 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.315 -10.928 11.685 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.803 -11.722 12.076 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.098 -8.232 11.601 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.575 -10.845 13.828 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.516 -6.382 13.110 1.00 0.00 H new ATOM 0 HE2 PHE A 44 0.007 -8.999 15.339 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.964 -6.764 14.985 1.00 0.00 H new ATOM 722 N GLU A 45 0.621 -11.096 10.236 1.00 0.00 N ATOM 723 CA GLU A 45 2.047 -10.793 10.213 1.00 0.00 C ATOM 724 C GLU A 45 2.439 -10.145 8.891 1.00 0.00 C ATOM 725 O GLU A 45 3.182 -9.162 8.865 1.00 0.00 O ATOM 726 CB GLU A 45 2.865 -12.069 10.430 1.00 0.00 C ATOM 727 CG GLU A 45 3.504 -12.154 11.807 1.00 0.00 C ATOM 728 CD GLU A 45 4.961 -12.570 11.748 1.00 0.00 C ATOM 729 OE1 GLU A 45 5.818 -11.697 11.496 1.00 0.00 O ATOM 730 OE2 GLU A 45 5.246 -13.768 11.954 1.00 0.00 O ATOM 0 H GLU A 45 0.403 -12.092 10.253 1.00 0.00 H new ATOM 0 HA GLU A 45 2.259 -10.093 11.021 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.219 -12.934 10.284 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.646 -12.123 9.672 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.426 -11.185 12.300 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.950 -12.868 12.417 1.00 0.00 H new ATOM 737 N GLU A 46 1.930 -10.697 7.794 1.00 0.00 N ATOM 738 CA GLU A 46 2.220 -10.170 6.467 1.00 0.00 C ATOM 739 C GLU A 46 1.579 -8.799 6.279 1.00 0.00 C ATOM 740 O GLU A 46 2.041 -7.993 5.472 1.00 0.00 O ATOM 741 CB GLU A 46 1.714 -11.132 5.391 1.00 0.00 C ATOM 742 CG GLU A 46 2.819 -11.928 4.716 1.00 0.00 C ATOM 743 CD GLU A 46 2.881 -13.365 5.197 1.00 0.00 C ATOM 744 OE1 GLU A 46 2.030 -14.171 4.769 1.00 0.00 O ATOM 745 OE2 GLU A 46 3.783 -13.683 6.001 1.00 0.00 O ATOM 0 H GLU A 46 1.314 -11.510 7.799 1.00 0.00 H new ATOM 0 HA GLU A 46 3.301 -10.066 6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.002 -11.824 5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.172 -10.565 4.634 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.663 -11.916 3.637 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.777 -11.444 4.905 1.00 0.00 H new ATOM 752 N ALA A 47 0.505 -8.549 7.021 1.00 0.00 N ATOM 753 CA ALA A 47 -0.203 -7.276 6.942 1.00 0.00 C ATOM 754 C ALA A 47 0.717 -6.110 7.293 1.00 0.00 C ATOM 755 O ALA A 47 0.831 -5.147 6.536 1.00 0.00 O ATOM 756 CB ALA A 47 -1.417 -7.289 7.861 1.00 0.00 C ATOM 0 H ALA A 47 0.105 -9.212 7.685 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.540 -7.140 5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.936 -6.333 7.792 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -2.092 -8.091 7.561 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.093 -7.453 8.889 1.00 0.00 H new ATOM 762 N SER A 48 1.363 -6.203 8.452 1.00 0.00 N ATOM 763 CA SER A 48 2.266 -5.155 8.915 1.00 0.00 C ATOM 764 C SER A 48 3.415 -4.934 7.933 1.00 0.00 C ATOM 765 O SER A 48 3.823 -3.798 7.690 1.00 0.00 O ATOM 766 CB SER A 48 2.826 -5.512 10.294 1.00 0.00 C ATOM 767 OG SER A 48 2.298 -4.661 11.296 1.00 0.00 O ATOM 0 H SER A 48 1.277 -6.995 9.089 1.00 0.00 H new ATOM 0 HA SER A 48 1.694 -4.230 8.983 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.586 -6.549 10.530 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.913 -5.432 10.280 1.00 0.00 H new ATOM 0 HG SER A 48 2.670 -4.911 12.167 1.00 0.00 H new ATOM 773 N GLU A 49 3.937 -6.025 7.382 1.00 0.00 N ATOM 774 CA GLU A 49 5.053 -5.948 6.444 1.00 0.00 C ATOM 775 C GLU A 49 4.623 -5.322 5.120 1.00 0.00 C ATOM 776 O GLU A 49 5.392 -4.598 4.487 1.00 0.00 O ATOM 777 CB GLU A 49 5.633 -7.342 6.195 1.00 0.00 C ATOM 778 CG GLU A 49 7.105 -7.462 6.552 1.00 0.00 C ATOM 779 CD GLU A 49 7.643 -8.865 6.345 1.00 0.00 C ATOM 780 OE1 GLU A 49 7.142 -9.797 7.008 1.00 0.00 O ATOM 781 OE2 GLU A 49 8.568 -9.031 5.522 1.00 0.00 O ATOM 0 H GLU A 49 3.606 -6.972 7.568 1.00 0.00 H new ATOM 0 HA GLU A 49 5.819 -5.313 6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.067 -8.071 6.775 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.501 -7.599 5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.680 -6.763 5.945 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.247 -7.172 7.593 1.00 0.00 H new ATOM 788 N LEU A 50 3.396 -5.614 4.702 1.00 0.00 N ATOM 789 CA LEU A 50 2.867 -5.082 3.452 1.00 0.00 C ATOM 790 C LEU A 50 2.651 -3.575 3.549 1.00 0.00 C ATOM 791 O LEU A 50 3.006 -2.827 2.639 1.00 0.00 O ATOM 792 CB LEU A 50 1.553 -5.782 3.095 1.00 0.00 C ATOM 793 CG LEU A 50 1.653 -6.802 1.958 1.00 0.00 C ATOM 794 CD1 LEU A 50 2.564 -7.957 2.353 1.00 0.00 C ATOM 795 CD2 LEU A 50 0.273 -7.317 1.579 1.00 0.00 C ATOM 0 H LEU A 50 2.749 -6.216 5.211 1.00 0.00 H new ATOM 0 HA LEU A 50 3.596 -5.272 2.664 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.174 -6.287 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.818 -5.025 2.821 1.00 0.00 H new ATOM 0 HG LEU A 50 2.085 -6.305 1.089 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.622 -8.672 1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.561 -7.575 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.162 -8.452 3.237 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.365 -8.041 0.769 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.187 -7.796 2.444 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.349 -6.484 1.252 1.00 0.00 H new ATOM 807 N VAL A 51 2.094 -3.137 4.673 1.00 0.00 N ATOM 808 CA VAL A 51 1.836 -1.722 4.906 1.00 0.00 C ATOM 809 C VAL A 51 3.137 -0.927 4.980 1.00 0.00 C ATOM 810 O VAL A 51 3.250 0.149 4.392 1.00 0.00 O ATOM 811 CB VAL A 51 1.051 -1.512 6.213 1.00 0.00 C ATOM 812 CG1 VAL A 51 0.873 -0.030 6.505 1.00 0.00 C ATOM 813 CG2 VAL A 51 -0.296 -2.217 6.148 1.00 0.00 C ATOM 0 H VAL A 51 1.811 -3.746 5.441 1.00 0.00 H new ATOM 0 HA VAL A 51 1.243 -1.364 4.064 1.00 0.00 H new ATOM 0 HB VAL A 51 1.625 -1.949 7.030 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.315 0.094 7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.851 0.441 6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 51 0.325 0.439 5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.836 -2.057 7.081 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.878 -1.815 5.319 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.141 -3.285 5.998 1.00 0.00 H new ATOM 823 N ARG A 52 4.116 -1.461 5.706 1.00 0.00 N ATOM 824 CA ARG A 52 5.404 -0.791 5.854 1.00 0.00 C ATOM 825 C ARG A 52 6.084 -0.636 4.502 1.00 0.00 C ATOM 826 O ARG A 52 6.619 0.426 4.185 1.00 0.00 O ATOM 827 CB ARG A 52 6.307 -1.573 6.810 1.00 0.00 C ATOM 828 CG ARG A 52 6.490 -0.901 8.162 1.00 0.00 C ATOM 829 CD ARG A 52 7.916 -1.044 8.668 1.00 0.00 C ATOM 830 NE ARG A 52 8.867 -0.309 7.840 1.00 0.00 N ATOM 831 CZ ARG A 52 9.105 0.993 7.966 1.00 0.00 C ATOM 832 NH1 ARG A 52 8.460 1.702 8.883 1.00 0.00 N ATOM 833 NH2 ARG A 52 9.986 1.587 7.174 1.00 0.00 N ATOM 0 H ARG A 52 4.042 -2.351 6.199 1.00 0.00 H new ATOM 0 HA ARG A 52 5.227 0.200 6.271 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.887 -2.567 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.284 -1.707 6.345 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.236 0.156 8.081 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.801 -1.340 8.884 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.974 -0.682 9.695 1.00 0.00 H new ATOM 0 HD3 ARG A 52 8.190 -2.099 8.686 1.00 0.00 H new ATOM 0 HE ARG A 52 9.379 -0.824 7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.780 1.248 9.493 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.644 2.701 8.978 1.00 0.00 H new ATOM 0 HH21 ARG A 52 10.482 1.045 6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 52 10.168 2.586 7.272 1.00 0.00 H new ATOM 847 N LYS A 53 6.040 -1.691 3.698 1.00 0.00 N ATOM 848 CA LYS A 53 6.604 -1.642 2.358 1.00 0.00 C ATOM 849 C LYS A 53 5.799 -0.672 1.505 1.00 0.00 C ATOM 850 O LYS A 53 6.341 0.020 0.644 1.00 0.00 O ATOM 851 CB LYS A 53 6.600 -3.034 1.723 1.00 0.00 C ATOM 852 CG LYS A 53 7.990 -3.617 1.523 1.00 0.00 C ATOM 853 CD LYS A 53 8.399 -4.495 2.694 1.00 0.00 C ATOM 854 CE LYS A 53 8.874 -5.861 2.227 1.00 0.00 C ATOM 855 NZ LYS A 53 9.634 -6.578 3.287 1.00 0.00 N ATOM 0 H LYS A 53 5.621 -2.586 3.950 1.00 0.00 H new ATOM 0 HA LYS A 53 7.637 -1.298 2.419 1.00 0.00 H new ATOM 0 HB2 LYS A 53 6.019 -3.709 2.352 1.00 0.00 H new ATOM 0 HB3 LYS A 53 6.095 -2.983 0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 53 8.012 -4.202 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 53 8.711 -2.808 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 53 9.194 -4.005 3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.555 -4.615 3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.015 -6.461 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.504 -5.744 1.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 9.940 -7.505 2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 10.468 -6.018 3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.026 -6.713 4.120 1.00 0.00 H new ATOM 869 N LEU A 54 4.496 -0.627 1.767 1.00 0.00 N ATOM 870 CA LEU A 54 3.598 0.278 1.063 1.00 0.00 C ATOM 871 C LEU A 54 3.904 1.727 1.424 1.00 0.00 C ATOM 872 O LEU A 54 3.579 2.648 0.674 1.00 0.00 O ATOM 873 CB LEU A 54 2.142 -0.048 1.415 1.00 0.00 C ATOM 874 CG LEU A 54 1.309 -0.656 0.283 1.00 0.00 C ATOM 875 CD1 LEU A 54 1.112 0.354 -0.838 1.00 0.00 C ATOM 876 CD2 LEU A 54 1.959 -1.926 -0.244 1.00 0.00 C ATOM 0 H LEU A 54 4.038 -1.211 2.466 1.00 0.00 H new ATOM 0 HA LEU A 54 3.747 0.147 -0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.137 -0.739 2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.654 0.867 1.750 1.00 0.00 H new ATOM 0 HG LEU A 54 0.330 -0.919 0.683 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.518 -0.096 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.594 1.231 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.083 0.651 -1.234 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.350 -2.340 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.954 -1.694 -0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 54 2.040 -2.655 0.562 1.00 0.00 H new ATOM 888 N GLN A 55 4.521 1.920 2.588 1.00 0.00 N ATOM 889 CA GLN A 55 4.851 3.256 3.070 1.00 0.00 C ATOM 890 C GLN A 55 5.921 3.912 2.207 1.00 0.00 C ATOM 891 O GLN A 55 6.286 3.399 1.149 1.00 0.00 O ATOM 892 CB GLN A 55 5.332 3.199 4.520 1.00 0.00 C ATOM 893 CG GLN A 55 4.250 3.531 5.535 1.00 0.00 C ATOM 894 CD GLN A 55 4.632 3.131 6.947 1.00 0.00 C ATOM 895 OE1 GLN A 55 4.616 1.951 7.295 1.00 0.00 O ATOM 896 NE2 GLN A 55 4.977 4.115 7.768 1.00 0.00 N ATOM 0 H GLN A 55 4.802 1.166 3.214 1.00 0.00 H new ATOM 0 HA GLN A 55 3.943 3.856 3.011 1.00 0.00 H new ATOM 0 HB2 GLN A 55 5.718 2.201 4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 55 6.162 3.894 4.646 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.047 4.602 5.507 1.00 0.00 H new ATOM 0 HG3 GLN A 55 3.327 3.024 5.255 1.00 0.00 H new ATOM 0 HE21 GLN A 55 4.976 5.080 7.437 1.00 0.00 H new ATOM 0 HE22 GLN A 55 5.243 3.907 8.730 1.00 0.00 H new