USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 245 hydrogens (21 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 29 HYP H : A 29 HYP N : A 28 ALA C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.0419 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.157 USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= 0.76 (180deg=0.192) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HE2:sc= -4.58 F(o=-8.7!,f=-4.6) USER MOD Single : A 20 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.009) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0108 USER MOD Single : A 29 HYP OD1 : rot -58:sc= 0.622 USER MOD Single : A 30 SER OG : rot -80:sc= -2.35! USER MOD Single : A 31 THR OG1 : rot -94:sc= 0.19 USER MOD Single : A 32 ASN : amide:sc= -0.807 K(o=-0.81,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.012 -3.117 4.145 1.00 0.00 N ATOM 2 CA GLY A 1 14.529 -4.505 3.878 1.00 0.00 C ATOM 3 C GLY A 1 14.475 -4.754 2.365 1.00 0.00 C ATOM 4 O GLY A 1 14.192 -3.845 1.607 1.00 0.00 O ATOM 0 H1 GLY A 1 14.482 -2.713 4.944 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.025 -3.141 4.378 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.865 -2.530 3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.193 -5.228 4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.540 -4.646 4.315 1.00 0.00 H new HETATM 10 N HYP A 2 14.758 -5.976 1.974 1.00 0.00 N HETATM 11 CA HYP A 2 14.742 -6.336 0.536 1.00 0.00 C HETATM 12 C HYP A 2 13.305 -6.497 0.024 1.00 0.00 C HETATM 13 O HYP A 2 12.907 -5.871 -0.939 1.00 0.00 O HETATM 14 CB HYP A 2 15.488 -7.668 0.495 1.00 0.00 C HETATM 15 CG HYP A 2 15.322 -8.271 1.860 1.00 0.00 C HETATM 16 CD HYP A 2 15.110 -7.121 2.823 1.00 0.00 C HETATM 17 OD1 HYP A 2 16.460 -9.056 2.239 1.00 0.00 O HETATM 0 HD23 HYP A 2 16.011 -6.920 3.403 1.00 0.00 H new HETATM 0 HD22 HYP A 2 14.315 -7.344 3.535 1.00 0.00 H new HETATM 0 HG HYP A 2 14.472 -8.953 1.870 1.00 0.00 H new HETATM 0 HD1 HYP A 2 16.316 -9.430 3.133 1.00 0.00 H new HETATM 0 HB3 HYP A 2 15.078 -8.322 -0.274 1.00 0.00 H new HETATM 0 HB2 HYP A 2 16.542 -7.519 0.259 1.00 0.00 H new HETATM 0 HA HYP A 2 15.196 -5.574 -0.097 1.00 0.00 H new ATOM 25 N SER A 3 12.525 -7.335 0.652 1.00 0.00 N ATOM 26 CA SER A 3 11.117 -7.544 0.196 1.00 0.00 C ATOM 27 C SER A 3 10.234 -6.362 0.617 1.00 0.00 C ATOM 28 O SER A 3 10.615 -5.553 1.449 1.00 0.00 O ATOM 29 CB SER A 3 10.653 -8.831 0.894 1.00 0.00 C ATOM 30 OG SER A 3 11.756 -9.454 1.555 1.00 0.00 O ATOM 0 H SER A 3 12.802 -7.887 1.464 1.00 0.00 H new ATOM 0 HA SER A 3 11.049 -7.620 -0.889 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.869 -8.601 1.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.223 -9.516 0.163 1.00 0.00 H new ATOM 0 HG SER A 3 11.451 -10.273 1.999 1.00 0.00 H new ATOM 36 N PHE A 4 9.054 -6.258 0.055 1.00 0.00 N ATOM 37 CA PHE A 4 8.132 -5.129 0.425 1.00 0.00 C ATOM 38 C PHE A 4 7.645 -5.289 1.862 1.00 0.00 C ATOM 39 O PHE A 4 7.876 -6.304 2.498 1.00 0.00 O ATOM 40 CB PHE A 4 6.930 -5.238 -0.522 1.00 0.00 C ATOM 41 CG PHE A 4 7.388 -5.121 -1.959 1.00 0.00 C ATOM 42 CD1 PHE A 4 8.148 -4.018 -2.367 1.00 0.00 C ATOM 43 CD2 PHE A 4 7.051 -6.119 -2.881 1.00 0.00 C ATOM 44 CE1 PHE A 4 8.570 -3.913 -3.698 1.00 0.00 C ATOM 45 CE2 PHE A 4 7.473 -6.013 -4.210 1.00 0.00 C ATOM 46 CZ PHE A 4 8.231 -4.909 -4.618 1.00 0.00 C ATOM 0 H PHE A 4 8.686 -6.904 -0.644 1.00 0.00 H new ATOM 0 HA PHE A 4 8.640 -4.168 0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.423 -6.191 -0.370 1.00 0.00 H new ATOM 0 HB3 PHE A 4 6.208 -4.453 -0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.409 -3.249 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.466 -6.970 -2.566 1.00 0.00 H new ATOM 0 HE1 PHE A 4 9.157 -3.063 -4.013 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.214 -6.783 -4.922 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.554 -4.827 -5.645 1.00 0.00 H new ATOM 56 N CYS A 5 6.937 -4.314 2.366 1.00 0.00 N ATOM 57 CA CYS A 5 6.390 -4.421 3.755 1.00 0.00 C ATOM 58 C CYS A 5 5.594 -5.727 3.846 1.00 0.00 C ATOM 59 O CYS A 5 5.831 -6.564 4.694 1.00 0.00 O ATOM 60 CB CYS A 5 5.465 -3.204 3.927 1.00 0.00 C ATOM 61 SG CYS A 5 6.445 -1.677 4.000 1.00 0.00 S ATOM 0 H CYS A 5 6.712 -3.447 1.878 1.00 0.00 H new ATOM 0 HA CYS A 5 7.160 -4.431 4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.760 -3.153 3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.877 -3.311 4.838 1.00 0.00 H new ATOM 66 N LYS A 6 4.672 -5.905 2.938 1.00 0.00 N ATOM 67 CA LYS A 6 3.857 -7.150 2.900 1.00 0.00 C ATOM 68 C LYS A 6 3.887 -7.704 1.459 1.00 0.00 C ATOM 69 O LYS A 6 4.853 -8.313 1.045 1.00 0.00 O ATOM 70 CB LYS A 6 2.454 -6.695 3.308 1.00 0.00 C ATOM 71 CG LYS A 6 2.496 -6.049 4.698 1.00 0.00 C ATOM 72 CD LYS A 6 2.053 -7.073 5.751 1.00 0.00 C ATOM 73 CE LYS A 6 0.905 -6.489 6.590 1.00 0.00 C ATOM 74 NZ LYS A 6 0.159 -7.664 7.135 1.00 0.00 N ATOM 0 H LYS A 6 4.447 -5.227 2.210 1.00 0.00 H new ATOM 0 HA LYS A 6 4.215 -7.943 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.067 -5.983 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.774 -7.547 3.314 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.504 -5.699 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.842 -5.177 4.726 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.729 -7.993 5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.893 -7.332 6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.289 -5.862 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.255 -5.862 5.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.765 -7.352 7.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.017 -8.365 6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.705 -8.094 7.909 1.00 0.00 H new ATOM 88 N ALA A 7 2.860 -7.461 0.681 1.00 0.00 N ATOM 89 CA ALA A 7 2.851 -7.937 -0.730 1.00 0.00 C ATOM 90 C ALA A 7 2.063 -6.950 -1.580 1.00 0.00 C ATOM 91 O ALA A 7 0.984 -6.524 -1.208 1.00 0.00 O ATOM 92 CB ALA A 7 2.152 -9.293 -0.706 1.00 0.00 C ATOM 0 H ALA A 7 2.025 -6.950 0.968 1.00 0.00 H new ATOM 0 HA ALA A 7 3.854 -8.019 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.112 -9.700 -1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.705 -9.976 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.139 -9.173 -0.323 1.00 0.00 H new ATOM 98 N ASP A 8 2.585 -6.578 -2.709 1.00 0.00 N ATOM 99 CA ASP A 8 1.861 -5.613 -3.564 1.00 0.00 C ATOM 100 C ASP A 8 1.098 -6.360 -4.660 1.00 0.00 C ATOM 101 O ASP A 8 1.197 -7.572 -4.784 1.00 0.00 O ATOM 102 CB ASP A 8 2.933 -4.674 -4.126 1.00 0.00 C ATOM 103 CG ASP A 8 3.125 -3.490 -3.171 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.308 -2.585 -3.208 1.00 0.00 O ATOM 105 OD2 ASP A 8 4.072 -3.516 -2.400 1.00 0.00 O ATOM 0 H ASP A 8 3.481 -6.901 -3.075 1.00 0.00 H new ATOM 0 HA ASP A 8 1.112 -5.041 -3.017 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.873 -5.211 -4.251 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.637 -4.316 -5.112 1.00 0.00 H new ATOM 110 N GLU A 9 0.296 -5.659 -5.415 1.00 0.00 N ATOM 111 CA GLU A 9 -0.547 -6.310 -6.473 1.00 0.00 C ATOM 112 C GLU A 9 -1.393 -7.435 -5.842 1.00 0.00 C ATOM 113 O GLU A 9 -1.878 -8.327 -6.518 1.00 0.00 O ATOM 114 CB GLU A 9 0.429 -6.861 -7.521 1.00 0.00 C ATOM 115 CG GLU A 9 1.047 -5.697 -8.310 1.00 0.00 C ATOM 116 CD GLU A 9 0.206 -5.407 -9.556 1.00 0.00 C ATOM 117 OE1 GLU A 9 -0.944 -5.029 -9.399 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.724 -5.560 -10.647 1.00 0.00 O ATOM 0 H GLU A 9 0.184 -4.647 -5.346 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.242 -5.609 -6.934 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.213 -7.440 -7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.092 -7.537 -8.199 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.100 -4.808 -7.682 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.068 -5.944 -8.599 1.00 0.00 H new ATOM 125 N LYS A 10 -1.583 -7.377 -4.542 1.00 0.00 N ATOM 126 CA LYS A 10 -2.395 -8.402 -3.827 1.00 0.00 C ATOM 127 C LYS A 10 -3.635 -7.716 -3.243 1.00 0.00 C ATOM 128 O LYS A 10 -3.523 -6.677 -2.614 1.00 0.00 O ATOM 129 CB LYS A 10 -1.476 -8.927 -2.716 1.00 0.00 C ATOM 130 CG LYS A 10 -2.203 -9.997 -1.890 1.00 0.00 C ATOM 131 CD LYS A 10 -1.980 -9.731 -0.395 1.00 0.00 C ATOM 132 CE LYS A 10 -2.615 -10.851 0.443 1.00 0.00 C ATOM 133 NZ LYS A 10 -1.547 -11.881 0.584 1.00 0.00 N ATOM 0 H LYS A 10 -1.200 -6.647 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.738 -9.215 -4.468 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.569 -9.347 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.168 -8.105 -2.070 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.269 -9.984 -2.117 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.833 -10.988 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.912 -9.670 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.415 -8.770 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.937 -10.481 1.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.496 -11.261 -0.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.906 -12.679 1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.265 -12.220 -0.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.723 -11.464 1.063 1.00 0.00 H new HETATM 147 N HYP A 11 -4.779 -8.293 -3.485 1.00 0.00 N HETATM 148 CA HYP A 11 -6.044 -7.695 -2.994 1.00 0.00 C HETATM 149 C HYP A 11 -6.124 -7.681 -1.463 1.00 0.00 C HETATM 150 O HYP A 11 -5.931 -8.687 -0.805 1.00 0.00 O HETATM 151 CB HYP A 11 -7.125 -8.587 -3.605 1.00 0.00 C HETATM 152 CG HYP A 11 -6.445 -9.888 -3.875 1.00 0.00 C HETATM 153 CD HYP A 11 -5.019 -9.536 -4.226 1.00 0.00 C HETATM 154 OD1 HYP A 11 -7.087 -10.609 -4.930 1.00 0.00 O HETATM 0 HD23 HYP A 11 -4.894 -9.394 -5.299 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -4.326 -10.322 -3.926 1.00 0.00 H new HETATM 0 HG HYP A 11 -6.489 -10.547 -3.008 1.00 0.00 H new HETATM 0 HD1 HYP A 11 -6.616 -11.455 -5.082 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -7.964 -8.715 -2.921 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -7.524 -8.152 -4.522 1.00 0.00 H new HETATM 0 HA HYP A 11 -6.144 -6.648 -3.281 1.00 0.00 H new ATOM 162 N CYS A 12 -6.421 -6.537 -0.900 1.00 0.00 N ATOM 163 CA CYS A 12 -6.541 -6.416 0.587 1.00 0.00 C ATOM 164 C CYS A 12 -7.522 -5.276 0.920 1.00 0.00 C ATOM 165 O CYS A 12 -7.925 -4.533 0.044 1.00 0.00 O ATOM 166 CB CYS A 12 -5.120 -6.114 1.094 1.00 0.00 C ATOM 167 SG CYS A 12 -4.993 -4.393 1.657 1.00 0.00 S ATOM 0 H CYS A 12 -6.588 -5.671 -1.413 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.928 -7.319 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.869 -6.789 1.912 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.398 -6.296 0.298 1.00 0.00 H new ATOM 172 N GLU A 13 -7.913 -5.136 2.163 1.00 0.00 N ATOM 173 CA GLU A 13 -8.876 -4.046 2.526 1.00 0.00 C ATOM 174 C GLU A 13 -8.186 -2.957 3.362 1.00 0.00 C ATOM 175 O GLU A 13 -8.268 -1.779 3.057 1.00 0.00 O ATOM 176 CB GLU A 13 -9.972 -4.739 3.346 1.00 0.00 C ATOM 177 CG GLU A 13 -11.191 -3.820 3.465 1.00 0.00 C ATOM 178 CD GLU A 13 -12.105 -4.334 4.571 1.00 0.00 C ATOM 179 OE1 GLU A 13 -12.739 -5.352 4.362 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.159 -3.703 5.612 1.00 0.00 O ATOM 0 H GLU A 13 -7.610 -5.725 2.939 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.275 -3.549 1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.257 -5.677 2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -9.594 -4.988 4.338 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.872 -2.801 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.730 -3.788 2.518 1.00 0.00 H new ATOM 187 N TYR A 14 -7.517 -3.338 4.422 1.00 0.00 N ATOM 188 CA TYR A 14 -6.835 -2.323 5.287 1.00 0.00 C ATOM 189 C TYR A 14 -5.612 -1.741 4.564 1.00 0.00 C ATOM 190 O TYR A 14 -4.603 -2.397 4.396 1.00 0.00 O ATOM 191 CB TYR A 14 -6.416 -3.088 6.550 1.00 0.00 C ATOM 192 CG TYR A 14 -7.586 -3.169 7.514 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.843 -3.600 7.068 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.410 -2.808 8.853 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.916 -3.673 7.960 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.488 -2.882 9.747 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.741 -3.313 9.299 1.00 0.00 C ATOM 198 OH TYR A 14 -10.805 -3.384 10.178 1.00 0.00 O ATOM 0 H TYR A 14 -7.413 -4.306 4.726 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.484 -1.481 5.525 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.082 -4.091 6.285 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.574 -2.587 7.027 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.982 -3.876 6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.444 -2.472 9.199 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.883 -4.008 7.614 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.351 -2.606 10.782 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.513 -3.100 11.069 1.00 0.00 H new ATOM 208 N HIS A 15 -5.703 -0.504 4.134 1.00 0.00 N ATOM 209 CA HIS A 15 -4.560 0.151 3.412 1.00 0.00 C ATOM 210 C HIS A 15 -3.242 -0.028 4.184 1.00 0.00 C ATOM 211 O HIS A 15 -2.195 -0.214 3.594 1.00 0.00 O ATOM 212 CB HIS A 15 -4.915 1.646 3.340 1.00 0.00 C ATOM 213 CG HIS A 15 -6.006 1.885 2.328 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.966 2.179 0.986 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.351 1.864 2.666 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.258 2.340 0.500 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.053 2.139 1.549 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.526 0.086 4.253 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.418 -0.291 2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.238 1.996 4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.030 2.223 3.071 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -5.115 2.266 0.430 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.761 1.664 3.645 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.554 2.577 -0.511 1.00 0.00 H new ATOM 225 N ALA A 16 -3.291 0.045 5.491 1.00 0.00 N ATOM 226 CA ALA A 16 -2.045 -0.096 6.316 1.00 0.00 C ATOM 227 C ALA A 16 -1.392 -1.481 6.156 1.00 0.00 C ATOM 228 O ALA A 16 -0.217 -1.642 6.428 1.00 0.00 O ATOM 229 CB ALA A 16 -2.500 0.108 7.761 1.00 0.00 C ATOM 0 H ALA A 16 -4.145 0.197 6.028 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.290 0.625 6.003 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.643 0.020 8.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.942 1.099 7.867 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.241 -0.649 8.020 1.00 0.00 H new ATOM 235 N ASP A 17 -2.118 -2.479 5.721 1.00 0.00 N ATOM 236 CA ASP A 17 -1.500 -3.832 5.555 1.00 0.00 C ATOM 237 C ASP A 17 -0.683 -3.871 4.257 1.00 0.00 C ATOM 238 O ASP A 17 -0.893 -4.705 3.398 1.00 0.00 O ATOM 239 CB ASP A 17 -2.676 -4.816 5.493 1.00 0.00 C ATOM 240 CG ASP A 17 -2.213 -6.192 5.961 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.217 -6.426 7.158 1.00 0.00 O ATOM 242 OD2 ASP A 17 -1.841 -6.992 5.122 1.00 0.00 O ATOM 0 H ASP A 17 -3.106 -2.418 5.475 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.820 -4.081 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.493 -4.462 6.121 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.060 -4.877 4.475 1.00 0.00 H new ATOM 247 N CYS A 18 0.243 -2.963 4.100 1.00 0.00 N ATOM 248 CA CYS A 18 1.065 -2.926 2.852 1.00 0.00 C ATOM 249 C CYS A 18 2.268 -1.992 3.027 1.00 0.00 C ATOM 250 O CYS A 18 2.601 -1.595 4.125 1.00 0.00 O ATOM 251 CB CYS A 18 0.112 -2.367 1.792 1.00 0.00 C ATOM 252 SG CYS A 18 0.377 -3.229 0.230 1.00 0.00 S ATOM 0 H CYS A 18 0.468 -2.241 4.785 1.00 0.00 H new ATOM 0 HA CYS A 18 1.465 -3.905 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.921 -2.489 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.281 -1.298 1.663 1.00 0.00 H new ATOM 257 N CYS A 19 2.920 -1.634 1.949 1.00 0.00 N ATOM 258 CA CYS A 19 4.095 -0.711 2.044 1.00 0.00 C ATOM 259 C CYS A 19 3.733 0.657 1.452 1.00 0.00 C ATOM 260 O CYS A 19 4.261 1.674 1.857 1.00 0.00 O ATOM 261 CB CYS A 19 5.203 -1.373 1.224 1.00 0.00 C ATOM 262 SG CYS A 19 6.801 -1.186 2.068 1.00 0.00 S ATOM 0 H CYS A 19 2.689 -1.942 1.004 1.00 0.00 H new ATOM 0 HA CYS A 19 4.405 -0.546 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.979 -2.430 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.251 -0.922 0.233 1.00 0.00 H new ATOM 267 N ASN A 20 2.836 0.689 0.498 1.00 0.00 N ATOM 268 CA ASN A 20 2.439 1.988 -0.116 1.00 0.00 C ATOM 269 C ASN A 20 0.962 2.254 0.180 1.00 0.00 C ATOM 270 O ASN A 20 0.634 3.084 1.000 1.00 0.00 O ATOM 271 CB ASN A 20 2.688 1.849 -1.634 1.00 0.00 C ATOM 272 CG ASN A 20 3.846 0.882 -1.890 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.988 1.291 -1.973 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.602 -0.387 -2.009 1.00 0.00 N ATOM 0 H ASN A 20 2.362 -0.131 0.119 1.00 0.00 H new ATOM 0 HA ASN A 20 3.011 2.825 0.285 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.786 1.487 -2.127 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.916 2.824 -2.064 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.368 -1.041 -2.172 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.644 -0.731 -1.939 1.00 0.00 H new ATOM 281 N CYS A 21 0.067 1.557 -0.472 1.00 0.00 N ATOM 282 CA CYS A 21 -1.391 1.777 -0.204 1.00 0.00 C ATOM 283 C CYS A 21 -2.225 0.601 -0.741 1.00 0.00 C ATOM 284 O CYS A 21 -1.817 -0.096 -1.649 1.00 0.00 O ATOM 285 CB CYS A 21 -1.742 3.076 -0.939 1.00 0.00 C ATOM 286 SG CYS A 21 -3.425 3.587 -0.490 1.00 0.00 S ATOM 0 H CYS A 21 0.278 0.849 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.605 1.845 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.030 3.859 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.670 2.928 -2.017 1.00 0.00 H new ATOM 291 N CYS A 22 -3.395 0.385 -0.199 1.00 0.00 N ATOM 292 CA CYS A 22 -4.269 -0.726 -0.695 1.00 0.00 C ATOM 293 C CYS A 22 -5.579 -0.133 -1.229 1.00 0.00 C ATOM 294 O CYS A 22 -6.568 -0.072 -0.528 1.00 0.00 O ATOM 295 CB CYS A 22 -4.537 -1.625 0.518 1.00 0.00 C ATOM 296 SG CYS A 22 -4.545 -3.355 -0.015 1.00 0.00 S ATOM 0 H CYS A 22 -3.787 0.931 0.569 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.804 -1.292 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.771 -1.469 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.494 -1.367 0.973 1.00 0.00 H new ATOM 301 N LEU A 23 -5.590 0.309 -2.459 1.00 0.00 N ATOM 302 CA LEU A 23 -6.835 0.917 -3.016 1.00 0.00 C ATOM 303 C LEU A 23 -7.766 -0.169 -3.556 1.00 0.00 C ATOM 304 O LEU A 23 -7.470 -1.327 -3.436 1.00 0.00 O ATOM 305 CB LEU A 23 -6.359 1.854 -4.133 1.00 0.00 C ATOM 306 CG LEU A 23 -6.594 3.311 -3.716 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.761 3.635 -2.474 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.175 4.236 -4.857 1.00 0.00 C ATOM 0 H LEU A 23 -4.796 0.276 -3.099 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.406 1.457 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.301 1.689 -4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.896 1.638 -5.056 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.651 3.455 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.931 4.671 -2.182 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.053 2.975 -1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.704 3.490 -2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.341 5.273 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.118 4.086 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.767 4.011 -5.744 1.00 0.00 H new ATOM 320 N SER A 24 -8.876 0.230 -4.146 1.00 0.00 N ATOM 321 CA SER A 24 -9.912 -0.711 -4.722 1.00 0.00 C ATOM 322 C SER A 24 -9.617 -2.212 -4.488 1.00 0.00 C ATOM 323 O SER A 24 -9.548 -2.990 -5.421 1.00 0.00 O ATOM 324 CB SER A 24 -9.904 -0.410 -6.222 1.00 0.00 C ATOM 325 OG SER A 24 -9.632 0.975 -6.446 1.00 0.00 O ATOM 0 H SER A 24 -9.119 1.214 -4.258 1.00 0.00 H new ATOM 0 HA SER A 24 -10.872 -0.546 -4.233 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.150 -1.021 -6.719 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.867 -0.674 -6.658 1.00 0.00 H new ATOM 0 HG SER A 24 -9.628 1.156 -7.409 1.00 0.00 H new ATOM 331 N GLY A 25 -9.477 -2.620 -3.251 1.00 0.00 N ATOM 332 CA GLY A 25 -9.223 -4.055 -2.939 1.00 0.00 C ATOM 333 C GLY A 25 -7.881 -4.547 -3.506 1.00 0.00 C ATOM 334 O GLY A 25 -7.762 -5.699 -3.852 1.00 0.00 O ATOM 0 H GLY A 25 -9.529 -2.009 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.232 -4.197 -1.858 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.031 -4.662 -3.347 1.00 0.00 H new ATOM 338 N ILE A 26 -6.871 -3.706 -3.599 1.00 0.00 N ATOM 339 CA ILE A 26 -5.542 -4.161 -4.135 1.00 0.00 C ATOM 340 C ILE A 26 -4.401 -3.420 -3.435 1.00 0.00 C ATOM 341 O ILE A 26 -4.542 -2.283 -3.040 1.00 0.00 O ATOM 342 CB ILE A 26 -5.483 -3.820 -5.634 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.882 -3.726 -6.256 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.667 -4.896 -6.353 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.396 -5.119 -6.640 1.00 0.00 C ATOM 0 H ILE A 26 -6.911 -2.724 -3.326 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.436 -5.232 -3.965 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.012 -2.844 -5.746 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.569 -3.261 -5.550 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.851 -3.087 -7.139 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.618 -4.665 -7.417 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.658 -4.924 -5.941 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.143 -5.867 -6.214 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.390 -5.032 -7.080 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.717 -5.570 -7.364 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.447 -5.746 -5.750 1.00 0.00 H new ATOM 357 N CYS A 27 -3.261 -4.051 -3.311 1.00 0.00 N ATOM 358 CA CYS A 27 -2.091 -3.372 -2.666 1.00 0.00 C ATOM 359 C CYS A 27 -1.174 -2.785 -3.748 1.00 0.00 C ATOM 360 O CYS A 27 -0.482 -3.514 -4.430 1.00 0.00 O ATOM 361 CB CYS A 27 -1.361 -4.475 -1.897 1.00 0.00 C ATOM 362 SG CYS A 27 -1.396 -4.123 -0.126 1.00 0.00 S ATOM 0 H CYS A 27 -3.088 -5.005 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.395 -2.554 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.831 -5.439 -2.094 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.329 -4.547 -2.241 1.00 0.00 H new ATOM 367 N ALA A 28 -1.167 -1.490 -3.915 1.00 0.00 N ATOM 368 CA ALA A 28 -0.291 -0.873 -4.963 1.00 0.00 C ATOM 369 C ALA A 28 -0.045 0.608 -4.645 1.00 0.00 C ATOM 370 O ALA A 28 -0.623 1.142 -3.720 1.00 0.00 O ATOM 371 CB ALA A 28 -1.086 -1.015 -6.267 1.00 0.00 C ATOM 0 H ALA A 28 -1.727 -0.831 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 28 0.687 -1.351 -5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.514 -0.586 -7.090 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.273 -2.070 -6.466 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.036 -0.489 -6.173 1.00 0.00 H new HETATM 377 N HYP A 29 0.788 1.235 -5.438 1.00 0.00 N HETATM 378 CA HYP A 29 1.082 2.677 -5.237 1.00 0.00 C HETATM 379 C HYP A 29 -0.164 3.499 -5.593 1.00 0.00 C HETATM 380 O HYP A 29 -0.864 3.178 -6.534 1.00 0.00 O HETATM 381 CB HYP A 29 2.220 2.949 -6.215 1.00 0.00 C HETATM 382 CG HYP A 29 2.083 1.899 -7.271 1.00 0.00 C HETATM 383 CD HYP A 29 1.526 0.679 -6.577 1.00 0.00 C HETATM 384 OD1 HYP A 29 1.223 2.338 -8.326 1.00 0.00 O HETATM 0 HD23 HYP A 29 2.319 0.007 -6.251 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.874 0.106 -7.236 1.00 0.00 H new HETATM 0 HG HYP A 29 3.043 1.679 -7.739 1.00 0.00 H new HETATM 0 HD1 HYP A 29 0.345 2.569 -7.957 1.00 0.00 H new HETATM 0 HB3 HYP A 29 2.143 3.949 -6.641 1.00 0.00 H new HETATM 0 HB2 HYP A 29 3.189 2.887 -5.720 1.00 0.00 H new HETATM 0 HA HYP A 29 1.350 2.938 -4.213 1.00 0.00 H new ATOM 392 N SER A 30 -0.450 4.540 -4.851 1.00 0.00 N ATOM 393 CA SER A 30 -1.663 5.361 -5.154 1.00 0.00 C ATOM 394 C SER A 30 -1.311 6.851 -5.211 1.00 0.00 C ATOM 395 O SER A 30 -0.395 7.310 -4.547 1.00 0.00 O ATOM 396 CB SER A 30 -2.636 5.084 -3.999 1.00 0.00 C ATOM 397 OG SER A 30 -2.674 3.681 -3.735 1.00 0.00 O ATOM 0 H SER A 30 0.101 4.856 -4.053 1.00 0.00 H new ATOM 0 HA SER A 30 -2.093 5.104 -6.122 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.321 5.624 -3.106 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.633 5.444 -4.255 1.00 0.00 H new ATOM 0 HG SER A 30 -3.259 3.241 -4.387 1.00 0.00 H new ATOM 403 N THR A 31 -2.036 7.608 -5.997 1.00 0.00 N ATOM 404 CA THR A 31 -1.767 9.075 -6.112 1.00 0.00 C ATOM 405 C THR A 31 -1.903 9.765 -4.743 1.00 0.00 C ATOM 406 O THR A 31 -2.993 10.095 -4.305 1.00 0.00 O ATOM 407 CB THR A 31 -2.825 9.608 -7.099 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.865 8.647 -7.269 1.00 0.00 O ATOM 409 CG2 THR A 31 -2.170 9.885 -8.455 1.00 0.00 C ATOM 0 H THR A 31 -2.810 7.269 -6.569 1.00 0.00 H new ATOM 0 HA THR A 31 -0.753 9.273 -6.459 1.00 0.00 H new ATOM 0 HB THR A 31 -3.248 10.529 -6.698 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.671 8.090 -8.051 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.920 10.262 -9.151 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.382 10.628 -8.333 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.742 8.963 -8.847 1.00 0.00 H new ATOM 417 N ASN A 32 -0.800 9.993 -4.075 1.00 0.00 N ATOM 418 CA ASN A 32 -0.838 10.674 -2.741 1.00 0.00 C ATOM 419 C ASN A 32 0.179 11.820 -2.726 1.00 0.00 C ATOM 420 O ASN A 32 1.108 11.838 -3.516 1.00 0.00 O ATOM 421 CB ASN A 32 -0.448 9.603 -1.719 1.00 0.00 C ATOM 422 CG ASN A 32 -0.950 10.004 -0.325 1.00 0.00 C ATOM 423 OD1 ASN A 32 -1.119 11.175 -0.041 1.00 0.00 O ATOM 424 ND2 ASN A 32 -1.199 9.080 0.560 1.00 0.00 N ATOM 0 H ASN A 32 0.133 9.735 -4.398 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.818 11.096 -2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.874 8.642 -2.006 1.00 0.00 H new ATOM 0 HB3 ASN A 32 0.635 9.480 -1.704 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -1.535 9.339 1.488 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -1.058 8.097 0.325 1.00 0.00 H new ATOM 431 N TRP A 33 0.013 12.772 -1.846 1.00 0.00 N ATOM 432 CA TRP A 33 0.968 13.927 -1.795 1.00 0.00 C ATOM 433 C TRP A 33 1.326 14.268 -0.344 1.00 0.00 C ATOM 434 O TRP A 33 2.483 14.314 0.022 1.00 0.00 O ATOM 435 CB TRP A 33 0.246 15.131 -2.448 1.00 0.00 C ATOM 436 CG TRP A 33 -1.086 14.721 -3.003 1.00 0.00 C ATOM 437 CD1 TRP A 33 -2.265 14.801 -2.346 1.00 0.00 C ATOM 438 CD2 TRP A 33 -1.381 14.165 -4.314 1.00 0.00 C ATOM 439 NE1 TRP A 33 -3.263 14.313 -3.170 1.00 0.00 N ATOM 440 CE2 TRP A 33 -2.768 13.916 -4.394 1.00 0.00 C ATOM 441 CE3 TRP A 33 -0.582 13.852 -5.430 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -3.344 13.377 -5.545 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -1.156 13.312 -6.589 1.00 0.00 C ATOM 444 CH2 TRP A 33 -2.537 13.072 -6.647 1.00 0.00 C ATOM 0 H TRP A 33 -0.741 12.803 -1.159 1.00 0.00 H new ATOM 0 HA TRP A 33 1.893 13.683 -2.317 1.00 0.00 H new ATOM 0 HB2 TRP A 33 0.109 15.922 -1.710 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.865 15.543 -3.245 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.404 15.182 -1.345 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -4.246 14.254 -2.904 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.483 14.030 -5.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.408 13.196 -5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.533 13.080 -7.440 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -2.976 12.653 -7.540 1.00 0.00 H new ATOM 455 N ILE A 34 0.338 14.528 0.479 1.00 0.00 N ATOM 456 CA ILE A 34 0.620 14.895 1.905 1.00 0.00 C ATOM 457 C ILE A 34 -0.333 14.158 2.864 1.00 0.00 C ATOM 458 O ILE A 34 -0.537 14.588 3.986 1.00 0.00 O ATOM 459 CB ILE A 34 0.399 16.423 2.016 1.00 0.00 C ATOM 460 CG1 ILE A 34 0.071 17.049 0.649 1.00 0.00 C ATOM 461 CG2 ILE A 34 1.666 17.084 2.565 1.00 0.00 C ATOM 462 CD1 ILE A 34 -0.601 18.404 0.862 1.00 0.00 C ATOM 0 H ILE A 34 -0.650 14.502 0.226 1.00 0.00 H new ATOM 0 HA ILE A 34 1.636 14.613 2.180 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.445 16.589 2.686 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.982 17.170 0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.586 16.389 0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.510 18.160 2.643 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.891 16.677 3.551 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.500 16.886 1.892 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.835 18.850 -0.105 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.521 18.269 1.431 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.072 19.062 1.412 1.00 0.00 H new ATOM 474 N LEU A 35 -0.907 13.058 2.447 1.00 0.00 N ATOM 475 CA LEU A 35 -1.831 12.312 3.355 1.00 0.00 C ATOM 476 C LEU A 35 -1.049 11.243 4.132 1.00 0.00 C ATOM 477 O LEU A 35 -0.295 10.487 3.550 1.00 0.00 O ATOM 478 CB LEU A 35 -2.876 11.662 2.443 1.00 0.00 C ATOM 479 CG LEU A 35 -4.279 11.963 2.976 1.00 0.00 C ATOM 480 CD1 LEU A 35 -4.628 13.428 2.708 1.00 0.00 C ATOM 481 CD2 LEU A 35 -5.295 11.065 2.268 1.00 0.00 C ATOM 0 H LEU A 35 -0.777 12.646 1.523 1.00 0.00 H new ATOM 0 HA LEU A 35 -2.300 12.967 4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.773 12.041 1.426 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -2.716 10.585 2.399 1.00 0.00 H new ATOM 0 HG LEU A 35 -4.305 11.774 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -5.627 13.639 3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -3.905 14.072 3.209 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.601 13.618 1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.295 11.278 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.265 11.256 1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.051 10.020 2.457 1.00 0.00 H new ATOM 493 N PRO A 36 -1.251 11.217 5.430 1.00 0.00 N ATOM 494 CA PRO A 36 -0.551 10.228 6.298 1.00 0.00 C ATOM 495 C PRO A 36 -1.117 8.809 6.102 1.00 0.00 C ATOM 496 O PRO A 36 -0.523 7.838 6.535 1.00 0.00 O ATOM 497 CB PRO A 36 -0.826 10.735 7.714 1.00 0.00 C ATOM 498 CG PRO A 36 -2.088 11.533 7.603 1.00 0.00 C ATOM 499 CD PRO A 36 -2.140 12.096 6.206 1.00 0.00 C ATOM 0 HA PRO A 36 0.512 10.151 6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -0.943 9.907 8.414 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -0.003 11.348 8.080 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.958 10.906 7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.102 12.335 8.341 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -3.155 12.086 5.810 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -1.798 13.131 6.181 1.00 0.00 H new ATOM 507 N GLY A 37 -2.251 8.676 5.462 1.00 0.00 N ATOM 508 CA GLY A 37 -2.835 7.317 5.251 1.00 0.00 C ATOM 509 C GLY A 37 -3.472 7.236 3.862 1.00 0.00 C ATOM 510 O GLY A 37 -3.068 7.922 2.943 1.00 0.00 O ATOM 0 H GLY A 37 -2.796 9.447 5.077 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.059 6.558 5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.583 7.110 6.017 1.00 0.00 H new ATOM 514 N CYS A 38 -4.469 6.402 3.706 1.00 0.00 N ATOM 515 CA CYS A 38 -5.150 6.265 2.377 1.00 0.00 C ATOM 516 C CYS A 38 -6.669 6.411 2.547 1.00 0.00 C ATOM 517 O CYS A 38 -7.154 6.161 3.636 1.00 0.00 O ATOM 518 CB CYS A 38 -4.817 4.850 1.890 1.00 0.00 C ATOM 519 SG CYS A 38 -3.188 4.833 1.085 1.00 0.00 S ATOM 520 OXT CYS A 38 -7.325 6.761 1.586 1.00 0.00 O ATOM 0 H CYS A 38 -4.844 5.806 4.444 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.820 7.029 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.823 4.157 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.580 4.509 1.191 1.00 0.00 H new TER 525 CYS A 38