USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 MET CE :methyl 156:sc= -0.0136 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 177:sc= -0.0258 (180deg=-0.0263) USER MOD Single : A 4 ASN : amide:sc= 0.363 K(o=0.36,f=-3.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 83:sc= 1.06 USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= -0.541 (180deg=-0.908) USER MOD Single : A 18 LYS NZ :NH3+ -127:sc=-0.00416 (180deg=-0.275) USER MOD Single : A 23 LYS NZ :NH3+ -127:sc= -0.0255 (180deg=-0.234) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -0.77 (180deg=-2.23!) USER MOD Single : A 30 ASN : amide:sc= -0.015 K(o=-0.015,f=-1.7!) USER MOD Single : A 32 LYS NZ :NH3+ -128:sc= -2.24! (180deg=-4.67!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 1.540 5.195 3.135 1.00 0.00 N ATOM 40 CA ILE A 3 2.110 4.597 4.376 1.00 0.00 C ATOM 41 C ILE A 3 3.439 3.909 4.058 1.00 0.00 C ATOM 42 O ILE A 3 3.568 3.216 3.068 1.00 0.00 O ATOM 43 CB ILE A 3 1.071 3.578 4.846 1.00 0.00 C ATOM 44 CG1 ILE A 3 1.105 2.351 3.932 1.00 0.00 C ATOM 45 CG2 ILE A 3 -0.320 4.209 4.797 1.00 0.00 C ATOM 46 CD1 ILE A 3 0.070 1.330 4.410 1.00 0.00 C ATOM 0 HA ILE A 3 2.312 5.345 5.143 1.00 0.00 H new ATOM 0 HB ILE A 3 1.299 3.275 5.868 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.894 2.644 2.904 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.100 1.906 3.939 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.061 3.483 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.347 5.082 5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -0.546 4.513 3.775 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.094 0.456 3.759 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.301 1.028 5.432 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.923 1.778 4.380 1.00 0.00 H new ATOM 58 N ASN A 4 4.432 4.100 4.883 1.00 0.00 N ATOM 59 CA ASN A 4 5.753 3.461 4.617 1.00 0.00 C ATOM 60 C ASN A 4 5.816 2.069 5.249 1.00 0.00 C ATOM 61 O ASN A 4 6.590 1.822 6.153 1.00 0.00 O ATOM 62 CB ASN A 4 6.785 4.389 5.261 1.00 0.00 C ATOM 63 CG ASN A 4 6.421 4.625 6.728 1.00 0.00 C ATOM 64 OD1 ASN A 4 5.475 5.327 7.026 1.00 0.00 O ATOM 65 ND2 ASN A 4 7.138 4.065 7.661 1.00 0.00 N ATOM 0 H ASN A 4 4.387 4.669 5.728 1.00 0.00 H new ATOM 0 HA ASN A 4 5.932 3.329 3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 4 7.779 3.948 5.189 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.818 5.339 4.727 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.905 4.216 8.643 1.00 0.00 H new ATOM 0 HD22 ASN A 4 7.932 3.476 7.410 1.00 0.00 H new ATOM 72 N ALA A 5 5.014 1.155 4.778 1.00 0.00 N ATOM 73 CA ALA A 5 5.040 -0.220 5.350 1.00 0.00 C ATOM 74 C ALA A 5 6.192 -1.020 4.732 1.00 0.00 C ATOM 75 O ALA A 5 6.395 -2.177 5.040 1.00 0.00 O ATOM 76 CB ALA A 5 3.692 -0.837 4.971 1.00 0.00 C ATOM 0 H ALA A 5 4.343 1.300 4.023 1.00 0.00 H new ATOM 0 HA ALA A 5 5.193 -0.218 6.429 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.636 -1.854 5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.886 -0.241 5.398 1.00 0.00 H new ATOM 0 HB3 ALA A 5 3.593 -0.856 3.886 1.00 0.00 H new ATOM 82 N LYS A 6 6.950 -0.405 3.863 1.00 0.00 N ATOM 83 CA LYS A 6 8.093 -1.120 3.222 1.00 0.00 C ATOM 84 C LYS A 6 7.581 -2.211 2.281 1.00 0.00 C ATOM 85 O LYS A 6 7.981 -3.355 2.368 1.00 0.00 O ATOM 86 CB LYS A 6 8.876 -1.736 4.380 1.00 0.00 C ATOM 87 CG LYS A 6 10.312 -2.017 3.932 1.00 0.00 C ATOM 88 CD LYS A 6 10.545 -3.527 3.878 1.00 0.00 C ATOM 89 CE LYS A 6 11.006 -4.021 5.250 1.00 0.00 C ATOM 90 NZ LYS A 6 12.463 -4.289 5.093 1.00 0.00 N ATOM 0 H LYS A 6 6.827 0.564 3.569 1.00 0.00 H new ATOM 0 HA LYS A 6 8.710 -0.451 2.622 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.876 -1.059 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.398 -2.660 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.491 -1.576 2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.017 -1.554 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.627 -4.037 3.585 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.295 -3.763 3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.823 -3.273 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.469 -4.922 5.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.852 -4.632 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.606 -5.010 4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.950 -3.412 4.817 1.00 0.00 H new ATOM 104 N CYS A 7 6.705 -1.865 1.381 1.00 0.00 N ATOM 105 CA CYS A 7 6.173 -2.884 0.428 1.00 0.00 C ATOM 106 C CYS A 7 7.330 -3.560 -0.314 1.00 0.00 C ATOM 107 O CYS A 7 8.468 -3.498 0.106 1.00 0.00 O ATOM 108 CB CYS A 7 5.287 -2.103 -0.545 1.00 0.00 C ATOM 109 SG CYS A 7 6.305 -0.980 -1.535 1.00 0.00 S ATOM 0 H CYS A 7 6.333 -0.923 1.262 1.00 0.00 H new ATOM 0 HA CYS A 7 5.615 -3.672 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.751 -2.793 -1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.536 -1.537 0.007 1.00 0.00 H new ATOM 114 N ARG A 8 7.051 -4.209 -1.409 1.00 0.00 N ATOM 115 CA ARG A 8 8.146 -4.890 -2.159 1.00 0.00 C ATOM 116 C ARG A 8 7.938 -4.745 -3.669 1.00 0.00 C ATOM 117 O ARG A 8 8.883 -4.650 -4.426 1.00 0.00 O ATOM 118 CB ARG A 8 8.052 -6.356 -1.735 1.00 0.00 C ATOM 119 CG ARG A 8 7.952 -6.435 -0.209 1.00 0.00 C ATOM 120 CD ARG A 8 7.957 -7.900 0.232 1.00 0.00 C ATOM 121 NE ARG A 8 7.894 -7.850 1.720 1.00 0.00 N ATOM 122 CZ ARG A 8 6.986 -8.536 2.359 1.00 0.00 C ATOM 123 NH1 ARG A 8 7.053 -9.839 2.389 1.00 0.00 N ATOM 124 NH2 ARG A 8 6.012 -7.918 2.970 1.00 0.00 N ATOM 0 H ARG A 8 6.120 -4.298 -1.816 1.00 0.00 H new ATOM 0 HA ARG A 8 9.125 -4.462 -1.942 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.181 -6.824 -2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.928 -6.904 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.787 -5.905 0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.039 -5.946 0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.106 -8.441 -0.182 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.857 -8.413 -0.109 1.00 0.00 H new ATOM 0 HE ARG A 8 8.561 -7.279 2.239 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.815 -10.322 1.913 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.343 -10.375 2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.961 -6.900 2.948 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.302 -8.454 3.470 1.00 0.00 H new ATOM 138 N GLY A 9 6.712 -4.730 -4.117 1.00 0.00 N ATOM 139 CA GLY A 9 6.460 -4.593 -5.579 1.00 0.00 C ATOM 140 C GLY A 9 5.028 -4.108 -5.814 1.00 0.00 C ATOM 141 O GLY A 9 4.775 -3.284 -6.670 1.00 0.00 O ATOM 0 H GLY A 9 5.877 -4.806 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.169 -3.889 -6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.616 -5.551 -6.076 1.00 0.00 H new ATOM 145 N SER A 10 4.088 -4.614 -5.061 1.00 0.00 N ATOM 146 CA SER A 10 2.669 -4.184 -5.241 1.00 0.00 C ATOM 147 C SER A 10 1.724 -5.113 -4.466 1.00 0.00 C ATOM 148 O SER A 10 0.930 -4.649 -3.671 1.00 0.00 O ATOM 149 CB SER A 10 2.402 -4.269 -6.745 1.00 0.00 C ATOM 150 OG SER A 10 2.432 -2.960 -7.301 1.00 0.00 O ATOM 0 H SER A 10 4.241 -5.307 -4.328 1.00 0.00 H new ATOM 0 HA SER A 10 2.499 -3.177 -4.861 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.152 -4.898 -7.224 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.433 -4.733 -6.929 1.00 0.00 H new ATOM 0 HG SER A 10 3.360 -2.702 -7.480 1.00 0.00 H new ATOM 156 N PRO A 11 1.833 -6.401 -4.709 1.00 0.00 N ATOM 157 CA PRO A 11 0.967 -7.376 -4.004 1.00 0.00 C ATOM 158 C PRO A 11 1.212 -7.317 -2.493 1.00 0.00 C ATOM 159 O PRO A 11 0.470 -7.879 -1.712 1.00 0.00 O ATOM 160 CB PRO A 11 1.420 -8.718 -4.591 1.00 0.00 C ATOM 161 CG PRO A 11 2.533 -8.457 -5.622 1.00 0.00 C ATOM 162 CD PRO A 11 2.808 -6.948 -5.684 1.00 0.00 C ATOM 0 HA PRO A 11 -0.099 -7.192 -4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.785 -9.373 -3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.579 -9.227 -5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.439 -8.994 -5.343 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.233 -8.826 -6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.835 -6.711 -5.406 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.648 -6.548 -6.685 1.00 0.00 H new ATOM 170 N GLU A 12 2.245 -6.634 -2.075 1.00 0.00 N ATOM 171 CA GLU A 12 2.535 -6.530 -0.616 1.00 0.00 C ATOM 172 C GLU A 12 1.859 -5.282 -0.037 1.00 0.00 C ATOM 173 O GLU A 12 1.205 -5.333 0.987 1.00 0.00 O ATOM 174 CB GLU A 12 4.056 -6.409 -0.523 1.00 0.00 C ATOM 175 CG GLU A 12 4.583 -7.405 0.511 1.00 0.00 C ATOM 176 CD GLU A 12 4.564 -8.815 -0.081 1.00 0.00 C ATOM 177 OE1 GLU A 12 5.021 -8.972 -1.202 1.00 0.00 O ATOM 178 OE2 GLU A 12 4.093 -9.714 0.595 1.00 0.00 O ATOM 0 H GLU A 12 2.901 -6.143 -2.683 1.00 0.00 H new ATOM 0 HA GLU A 12 2.161 -7.386 -0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.507 -6.605 -1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.334 -5.394 -0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.598 -7.137 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.970 -7.369 1.411 1.00 0.00 H new ATOM 185 N CYS A 13 2.008 -4.162 -0.692 1.00 0.00 N ATOM 186 CA CYS A 13 1.372 -2.909 -0.191 1.00 0.00 C ATOM 187 C CYS A 13 -0.156 -3.026 -0.289 1.00 0.00 C ATOM 188 O CYS A 13 -0.883 -2.264 0.315 1.00 0.00 O ATOM 189 CB CYS A 13 1.913 -1.806 -1.116 1.00 0.00 C ATOM 190 SG CYS A 13 0.764 -0.403 -1.200 1.00 0.00 S ATOM 0 H CYS A 13 2.544 -4.060 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 13 1.599 -2.701 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.882 -1.465 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.072 -2.211 -2.116 1.00 0.00 H new ATOM 195 N LEU A 14 -0.647 -3.973 -1.045 1.00 0.00 N ATOM 196 CA LEU A 14 -2.125 -4.125 -1.175 1.00 0.00 C ATOM 197 C LEU A 14 -2.721 -4.706 0.117 1.00 0.00 C ATOM 198 O LEU A 14 -3.571 -4.087 0.726 1.00 0.00 O ATOM 199 CB LEU A 14 -2.332 -5.078 -2.354 1.00 0.00 C ATOM 200 CG LEU A 14 -2.831 -4.290 -3.566 1.00 0.00 C ATOM 201 CD1 LEU A 14 -2.582 -5.100 -4.839 1.00 0.00 C ATOM 202 CD2 LEU A 14 -4.331 -4.023 -3.417 1.00 0.00 C ATOM 0 H LEU A 14 -0.091 -4.644 -1.575 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.622 -3.170 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.397 -5.583 -2.595 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.053 -5.851 -2.088 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.297 -3.342 -3.629 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.938 -4.539 -5.703 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.514 -5.292 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.116 -6.048 -4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.688 -3.461 -4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.865 -4.971 -3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.509 -3.446 -2.510 1.00 0.00 H new ATOM 214 N PRO A 15 -2.261 -5.874 0.506 1.00 0.00 N ATOM 215 CA PRO A 15 -2.769 -6.514 1.743 1.00 0.00 C ATOM 216 C PRO A 15 -2.514 -5.612 2.953 1.00 0.00 C ATOM 217 O PRO A 15 -3.384 -5.398 3.774 1.00 0.00 O ATOM 218 CB PRO A 15 -1.935 -7.795 1.830 1.00 0.00 C ATOM 219 CG PRO A 15 -0.970 -7.841 0.630 1.00 0.00 C ATOM 220 CD PRO A 15 -1.222 -6.610 -0.254 1.00 0.00 C ATOM 0 HA PRO A 15 -3.843 -6.702 1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.376 -7.819 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.585 -8.670 1.825 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.063 -7.852 0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.124 -8.755 0.057 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.319 -6.015 -0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.569 -6.889 -1.249 1.00 0.00 H new ATOM 228 N LYS A 16 -1.327 -5.083 3.072 1.00 0.00 N ATOM 229 CA LYS A 16 -1.021 -4.196 4.230 1.00 0.00 C ATOM 230 C LYS A 16 -1.946 -2.974 4.213 1.00 0.00 C ATOM 231 O LYS A 16 -2.403 -2.516 5.241 1.00 0.00 O ATOM 232 CB LYS A 16 0.437 -3.780 4.035 1.00 0.00 C ATOM 233 CG LYS A 16 1.298 -5.029 3.825 1.00 0.00 C ATOM 234 CD LYS A 16 2.096 -5.325 5.098 1.00 0.00 C ATOM 235 CE LYS A 16 2.931 -4.099 5.477 1.00 0.00 C ATOM 236 NZ LYS A 16 2.355 -3.627 6.767 1.00 0.00 N ATOM 0 H LYS A 16 -0.557 -5.226 2.419 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.173 -4.692 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.525 -3.115 3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.788 -3.225 4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.666 -5.881 3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.977 -4.878 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.419 -5.582 5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.746 -6.186 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.985 -4.357 5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.869 -3.327 4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.490 -2.599 6.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.339 -3.846 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.833 -4.106 7.557 1.00 0.00 H new ATOM 250 N CYS A 17 -2.228 -2.446 3.052 1.00 0.00 N ATOM 251 CA CYS A 17 -3.128 -1.258 2.974 1.00 0.00 C ATOM 252 C CYS A 17 -4.537 -1.635 3.438 1.00 0.00 C ATOM 253 O CYS A 17 -5.161 -0.922 4.199 1.00 0.00 O ATOM 254 CB CYS A 17 -3.143 -0.862 1.497 1.00 0.00 C ATOM 255 SG CYS A 17 -3.970 0.736 1.310 1.00 0.00 S ATOM 0 H CYS A 17 -1.876 -2.784 2.157 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.787 -0.441 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.124 -0.803 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.660 -1.622 0.911 1.00 0.00 H new ATOM 260 N LYS A 18 -5.041 -2.752 2.990 1.00 0.00 N ATOM 261 CA LYS A 18 -6.407 -3.175 3.410 1.00 0.00 C ATOM 262 C LYS A 18 -6.492 -3.218 4.936 1.00 0.00 C ATOM 263 O LYS A 18 -7.465 -2.797 5.528 1.00 0.00 O ATOM 264 CB LYS A 18 -6.588 -4.576 2.822 1.00 0.00 C ATOM 265 CG LYS A 18 -8.012 -5.068 3.098 1.00 0.00 C ATOM 266 CD LYS A 18 -8.316 -6.276 2.210 1.00 0.00 C ATOM 267 CE LYS A 18 -7.431 -7.455 2.627 1.00 0.00 C ATOM 268 NZ LYS A 18 -8.069 -8.008 3.856 1.00 0.00 N ATOM 0 H LYS A 18 -4.566 -3.390 2.351 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.180 -2.488 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.400 -4.558 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.864 -5.262 3.261 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.117 -5.340 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.728 -4.270 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.368 -6.549 2.297 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.137 -6.026 1.164 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.379 -8.206 1.839 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.410 -7.130 2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.363 -8.067 4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.847 -7.386 4.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.442 -8.958 3.656 1.00 0.00 H new ATOM 282 N GLU A 19 -5.473 -3.724 5.578 1.00 0.00 N ATOM 283 CA GLU A 19 -5.491 -3.792 7.068 1.00 0.00 C ATOM 284 C GLU A 19 -5.200 -2.409 7.658 1.00 0.00 C ATOM 285 O GLU A 19 -5.457 -2.152 8.817 1.00 0.00 O ATOM 286 CB GLU A 19 -4.381 -4.779 7.433 1.00 0.00 C ATOM 287 CG GLU A 19 -4.998 -6.032 8.058 1.00 0.00 C ATOM 288 CD GLU A 19 -3.951 -6.748 8.912 1.00 0.00 C ATOM 289 OE1 GLU A 19 -3.576 -6.201 9.937 1.00 0.00 O ATOM 290 OE2 GLU A 19 -3.542 -7.832 8.529 1.00 0.00 O ATOM 0 H GLU A 19 -4.631 -4.092 5.136 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.458 -4.108 7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.811 -5.046 6.544 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.684 -4.317 8.132 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.857 -5.760 8.671 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.362 -6.699 7.276 1.00 0.00 H new ATOM 297 N ALA A 20 -4.666 -1.519 6.866 1.00 0.00 N ATOM 298 CA ALA A 20 -4.358 -0.153 7.379 1.00 0.00 C ATOM 299 C ALA A 20 -5.456 0.831 6.965 1.00 0.00 C ATOM 300 O ALA A 20 -6.043 1.503 7.790 1.00 0.00 O ATOM 301 CB ALA A 20 -3.030 0.224 6.724 1.00 0.00 C ATOM 0 H ALA A 20 -4.430 -1.678 5.887 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.301 -0.125 8.467 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.733 1.220 7.051 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.265 -0.496 7.013 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.144 0.217 5.640 1.00 0.00 H new ATOM 307 N ILE A 21 -5.736 0.924 5.694 1.00 0.00 N ATOM 308 CA ILE A 21 -6.792 1.869 5.233 1.00 0.00 C ATOM 309 C ILE A 21 -8.172 1.197 5.291 1.00 0.00 C ATOM 310 O ILE A 21 -9.194 1.854 5.275 1.00 0.00 O ATOM 311 CB ILE A 21 -6.398 2.232 3.792 1.00 0.00 C ATOM 312 CG1 ILE A 21 -6.894 3.644 3.472 1.00 0.00 C ATOM 313 CG2 ILE A 21 -7.014 1.241 2.798 1.00 0.00 C ATOM 314 CD1 ILE A 21 -5.876 4.350 2.575 1.00 0.00 C ATOM 0 H ILE A 21 -5.280 0.387 4.956 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.863 2.757 5.861 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.312 2.188 3.704 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.863 3.597 2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.036 4.209 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.724 1.515 1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.657 0.235 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -8.100 1.267 2.884 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.228 5.356 2.346 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.917 4.410 3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -5.756 3.788 1.649 1.00 0.00 H new ATOM 326 N GLY A 22 -8.208 -0.107 5.363 1.00 0.00 N ATOM 327 CA GLY A 22 -9.519 -0.815 5.429 1.00 0.00 C ATOM 328 C GLY A 22 -9.749 -1.602 4.137 1.00 0.00 C ATOM 329 O GLY A 22 -10.346 -2.662 4.143 1.00 0.00 O ATOM 0 H GLY A 22 -7.387 -0.712 5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.535 -1.490 6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.324 -0.095 5.575 1.00 0.00 H new ATOM 333 N LYS A 23 -9.284 -1.095 3.028 1.00 0.00 N ATOM 334 CA LYS A 23 -9.481 -1.818 1.737 1.00 0.00 C ATOM 335 C LYS A 23 -8.193 -1.783 0.911 1.00 0.00 C ATOM 336 O LYS A 23 -7.569 -0.752 0.758 1.00 0.00 O ATOM 337 CB LYS A 23 -10.597 -1.054 1.023 1.00 0.00 C ATOM 338 CG LYS A 23 -11.235 -1.953 -0.039 1.00 0.00 C ATOM 339 CD LYS A 23 -12.179 -2.951 0.634 1.00 0.00 C ATOM 340 CE LYS A 23 -13.622 -2.451 0.515 1.00 0.00 C ATOM 341 NZ LYS A 23 -14.018 -2.752 -0.888 1.00 0.00 N ATOM 0 H LYS A 23 -8.777 -0.213 2.959 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.735 -2.868 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.350 -0.733 1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.196 -0.153 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.784 -1.348 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.461 -2.485 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.083 -3.931 0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.910 -3.071 1.683 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.275 -2.956 1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.688 -1.383 0.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.382 -1.888 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.191 -3.096 -1.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.759 -3.482 -0.891 1.00 0.00 H new ATOM 355 N ALA A 24 -7.790 -2.903 0.377 1.00 0.00 N ATOM 356 CA ALA A 24 -6.542 -2.934 -0.438 1.00 0.00 C ATOM 357 C ALA A 24 -6.735 -2.136 -1.730 1.00 0.00 C ATOM 358 O ALA A 24 -7.172 -2.660 -2.737 1.00 0.00 O ATOM 359 CB ALA A 24 -6.311 -4.414 -0.748 1.00 0.00 C ATOM 0 H ALA A 24 -8.270 -3.798 0.469 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.694 -2.490 0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.407 -4.523 -1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.197 -4.968 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.164 -4.807 -1.302 1.00 0.00 H new ATOM 365 N ALA A 25 -6.415 -0.870 -1.711 1.00 0.00 N ATOM 366 CA ALA A 25 -6.584 -0.038 -2.938 1.00 0.00 C ATOM 367 C ALA A 25 -5.399 0.921 -3.100 1.00 0.00 C ATOM 368 O ALA A 25 -5.543 2.123 -3.004 1.00 0.00 O ATOM 369 CB ALA A 25 -7.879 0.742 -2.711 1.00 0.00 C ATOM 0 H ALA A 25 -6.044 -0.376 -0.899 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.625 -0.643 -3.844 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.075 1.381 -3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.706 0.044 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.781 1.358 -1.817 1.00 0.00 H new ATOM 375 N GLY A 26 -4.230 0.395 -3.347 1.00 0.00 N ATOM 376 CA GLY A 26 -3.036 1.272 -3.519 1.00 0.00 C ATOM 377 C GLY A 26 -1.959 0.517 -4.299 1.00 0.00 C ATOM 378 O GLY A 26 -2.208 -0.534 -4.858 1.00 0.00 O ATOM 0 H GLY A 26 -4.050 -0.605 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.314 2.183 -4.050 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.650 1.575 -2.546 1.00 0.00 H new ATOM 382 N LYS A 27 -0.763 1.038 -4.341 1.00 0.00 N ATOM 383 CA LYS A 27 0.327 0.343 -5.084 1.00 0.00 C ATOM 384 C LYS A 27 1.647 0.466 -4.319 1.00 0.00 C ATOM 385 O LYS A 27 1.747 1.187 -3.347 1.00 0.00 O ATOM 386 CB LYS A 27 0.421 1.063 -6.432 1.00 0.00 C ATOM 387 CG LYS A 27 -0.984 1.349 -6.970 1.00 0.00 C ATOM 388 CD LYS A 27 -0.886 2.233 -8.216 1.00 0.00 C ATOM 389 CE LYS A 27 0.010 1.556 -9.255 1.00 0.00 C ATOM 390 NZ LYS A 27 1.360 2.145 -9.039 1.00 0.00 N ATOM 0 H LYS A 27 -0.493 1.914 -3.893 1.00 0.00 H new ATOM 0 HA LYS A 27 0.125 -0.721 -5.207 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.973 1.996 -6.318 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.974 0.450 -7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.488 0.414 -7.214 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.583 1.845 -6.206 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.879 2.403 -8.633 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.480 3.209 -7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.025 0.475 -9.119 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.346 1.746 -10.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.688 2.593 -9.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.311 2.859 -8.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.026 1.395 -8.763 1.00 0.00 H new ATOM 404 N CYS A 28 2.663 -0.231 -4.751 1.00 0.00 N ATOM 405 CA CYS A 28 3.976 -0.150 -4.047 1.00 0.00 C ATOM 406 C CYS A 28 4.997 0.576 -4.930 1.00 0.00 C ATOM 407 O CYS A 28 5.012 0.419 -6.135 1.00 0.00 O ATOM 408 CB CYS A 28 4.387 -1.606 -3.809 1.00 0.00 C ATOM 409 SG CYS A 28 6.157 -1.696 -3.420 1.00 0.00 S ATOM 0 H CYS A 28 2.641 -0.852 -5.560 1.00 0.00 H new ATOM 0 HA CYS A 28 3.919 0.407 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.804 -2.028 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.170 -2.203 -4.695 1.00 0.00 H new ATOM 414 N MET A 29 5.848 1.374 -4.341 1.00 0.00 N ATOM 415 CA MET A 29 6.861 2.110 -5.153 1.00 0.00 C ATOM 416 C MET A 29 8.133 2.361 -4.334 1.00 0.00 C ATOM 417 O MET A 29 8.116 3.059 -3.341 1.00 0.00 O ATOM 418 CB MET A 29 6.188 3.434 -5.513 1.00 0.00 C ATOM 419 CG MET A 29 7.049 4.186 -6.530 1.00 0.00 C ATOM 420 SD MET A 29 6.492 3.790 -8.205 1.00 0.00 S ATOM 421 CE MET A 29 6.623 5.459 -8.892 1.00 0.00 C ATOM 0 H MET A 29 5.886 1.548 -3.337 1.00 0.00 H new ATOM 0 HA MET A 29 7.165 1.547 -6.036 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.197 3.249 -5.926 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.052 4.040 -4.617 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.980 5.260 -6.357 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.097 3.911 -6.409 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.744 5.399 -9.974 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.718 6.020 -8.659 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.486 5.964 -8.458 1.00 0.00 H new ATOM 431 N ASN A 30 9.237 1.806 -4.754 1.00 0.00 N ATOM 432 CA ASN A 30 10.516 2.020 -4.015 1.00 0.00 C ATOM 433 C ASN A 30 10.386 1.576 -2.553 1.00 0.00 C ATOM 434 O ASN A 30 10.974 2.161 -1.665 1.00 0.00 O ATOM 435 CB ASN A 30 10.776 3.524 -4.099 1.00 0.00 C ATOM 436 CG ASN A 30 11.434 3.851 -5.441 1.00 0.00 C ATOM 437 OD1 ASN A 30 11.519 3.007 -6.311 1.00 0.00 O ATOM 438 ND2 ASN A 30 11.905 5.050 -5.648 1.00 0.00 N ATOM 0 H ASN A 30 9.309 1.212 -5.580 1.00 0.00 H new ATOM 0 HA ASN A 30 11.332 1.437 -4.442 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.840 4.072 -3.997 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.421 3.839 -3.279 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.344 5.278 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.834 5.759 -4.918 1.00 0.00 H new ATOM 445 N GLY A 31 9.635 0.540 -2.296 1.00 0.00 N ATOM 446 CA GLY A 31 9.487 0.057 -0.892 1.00 0.00 C ATOM 447 C GLY A 31 8.462 0.910 -0.141 1.00 0.00 C ATOM 448 O GLY A 31 8.481 0.992 1.071 1.00 0.00 O ATOM 0 H GLY A 31 9.118 0.007 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.172 -0.987 -0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.449 0.100 -0.382 1.00 0.00 H new ATOM 452 N LYS A 32 7.563 1.538 -0.846 1.00 0.00 N ATOM 453 CA LYS A 32 6.533 2.374 -0.163 1.00 0.00 C ATOM 454 C LYS A 32 5.134 1.940 -0.607 1.00 0.00 C ATOM 455 O LYS A 32 4.952 1.425 -1.690 1.00 0.00 O ATOM 456 CB LYS A 32 6.817 3.811 -0.604 1.00 0.00 C ATOM 457 CG LYS A 32 7.780 4.470 0.388 1.00 0.00 C ATOM 458 CD LYS A 32 7.435 5.954 0.529 1.00 0.00 C ATOM 459 CE LYS A 32 6.054 6.101 1.178 1.00 0.00 C ATOM 460 NZ LYS A 32 5.098 6.300 0.048 1.00 0.00 N ATOM 0 H LYS A 32 7.496 1.510 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 32 6.573 2.274 0.922 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.249 3.817 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.887 4.377 -0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.713 3.977 1.358 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.808 4.356 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.188 6.457 1.135 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.441 6.434 -0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.797 5.214 1.757 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.032 6.948 1.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.523 7.148 0.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.628 6.421 -0.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.476 5.470 -0.031 1.00 0.00 H new ATOM 474 N CYS A 33 4.148 2.136 0.223 1.00 0.00 N ATOM 475 CA CYS A 33 2.764 1.725 -0.154 1.00 0.00 C ATOM 476 C CYS A 33 1.907 2.960 -0.452 1.00 0.00 C ATOM 477 O CYS A 33 1.706 3.807 0.395 1.00 0.00 O ATOM 478 CB CYS A 33 2.234 0.977 1.071 1.00 0.00 C ATOM 479 SG CYS A 33 0.614 0.252 0.705 1.00 0.00 S ATOM 0 H CYS A 33 4.239 2.562 1.145 1.00 0.00 H new ATOM 0 HA CYS A 33 2.741 1.106 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.935 0.194 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.153 1.660 1.917 1.00 0.00 H new ATOM 484 N LYS A 34 1.405 3.069 -1.653 1.00 0.00 N ATOM 485 CA LYS A 34 0.566 4.251 -2.008 1.00 0.00 C ATOM 486 C LYS A 34 -0.903 3.838 -2.148 1.00 0.00 C ATOM 487 O LYS A 34 -1.255 3.050 -3.002 1.00 0.00 O ATOM 488 CB LYS A 34 1.112 4.732 -3.352 1.00 0.00 C ATOM 489 CG LYS A 34 2.425 5.485 -3.136 1.00 0.00 C ATOM 490 CD LYS A 34 2.736 6.335 -4.371 1.00 0.00 C ATOM 491 CE LYS A 34 3.084 5.423 -5.550 1.00 0.00 C ATOM 492 NZ LYS A 34 4.345 5.981 -6.110 1.00 0.00 N ATOM 0 H LYS A 34 1.539 2.391 -2.403 1.00 0.00 H new ATOM 0 HA LYS A 34 0.607 5.028 -1.245 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.274 3.882 -4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.385 5.382 -3.839 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.351 6.120 -2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.235 4.779 -2.954 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.877 6.958 -4.622 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.567 7.008 -4.161 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.219 4.392 -5.225 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.288 5.420 -6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.674 5.379 -6.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.172 6.943 -6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.071 6.011 -5.366 1.00 0.00 H new ATOM 506 N CYS A 35 -1.763 4.368 -1.321 1.00 0.00 N ATOM 507 CA CYS A 35 -3.208 4.010 -1.415 1.00 0.00 C ATOM 508 C CYS A 35 -4.042 5.267 -1.675 1.00 0.00 C ATOM 509 O CYS A 35 -3.767 6.326 -1.146 1.00 0.00 O ATOM 510 CB CYS A 35 -3.558 3.403 -0.055 1.00 0.00 C ATOM 511 SG CYS A 35 -2.731 1.803 0.123 1.00 0.00 S ATOM 0 H CYS A 35 -1.528 5.033 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.412 3.317 -2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.249 4.075 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.637 3.278 0.033 1.00 0.00 H new ATOM 516 N TYR A 36 -5.056 5.164 -2.491 1.00 0.00 N ATOM 517 CA TYR A 36 -5.897 6.359 -2.784 1.00 0.00 C ATOM 518 C TYR A 36 -6.897 6.620 -1.645 1.00 0.00 C ATOM 519 O TYR A 36 -6.948 7.715 -1.122 1.00 0.00 O ATOM 520 CB TYR A 36 -6.622 6.030 -4.090 1.00 0.00 C ATOM 521 CG TYR A 36 -5.922 6.721 -5.236 1.00 0.00 C ATOM 522 CD1 TYR A 36 -4.557 6.502 -5.457 1.00 0.00 C ATOM 523 CD2 TYR A 36 -6.639 7.581 -6.078 1.00 0.00 C ATOM 524 CE1 TYR A 36 -3.909 7.144 -6.517 1.00 0.00 C ATOM 525 CE2 TYR A 36 -5.991 8.222 -7.139 1.00 0.00 C ATOM 526 CZ TYR A 36 -4.625 8.004 -7.359 1.00 0.00 C ATOM 527 OH TYR A 36 -3.986 8.638 -8.406 1.00 0.00 O ATOM 0 H TYR A 36 -5.338 4.306 -2.966 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.298 7.265 -2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -6.633 4.952 -4.252 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.661 6.354 -4.034 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.005 5.838 -4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.692 7.749 -5.908 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.856 6.976 -6.686 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.544 8.885 -7.788 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.628 9.197 -8.891 1.00 0.00 H new ATOM 537 N PRO A 37 -7.662 5.615 -1.287 1.00 0.00 N ATOM 538 CA PRO A 37 -8.651 5.774 -0.195 1.00 0.00 C ATOM 539 C PRO A 37 -7.944 6.092 1.125 1.00 0.00 C ATOM 540 O PRO A 37 -6.740 6.291 1.095 1.00 0.00 O ATOM 541 CB PRO A 37 -9.322 4.398 -0.141 1.00 0.00 C ATOM 542 CG PRO A 37 -8.685 3.496 -1.214 1.00 0.00 C ATOM 543 CD PRO A 37 -7.586 4.285 -1.937 1.00 0.00 C ATOM 544 OXT PRO A 37 -8.616 6.130 2.143 1.00 0.00 O ATOM 0 HA PRO A 37 -9.357 6.588 -0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.197 3.955 0.847 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.394 4.493 -0.315 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.266 2.601 -0.754 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.441 3.165 -1.925 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.606 3.826 -1.808 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.770 4.347 -3.010 1.00 0.00 H new