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+ -115:sc= -0.545 (180deg=-0.674) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.87 F(o=-5!,f=-1.9) USER MOD Single : A 20 ASN :FLIP amide:sc= 0.0333 F(o=-0.53,f=0.033) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00301 USER MOD Single : A 29 HYP OD1 : rot -58:sc= 0.124 USER MOD Single : A 30 SER OG : rot 20:sc= 1.03 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.41 K(o=0.41,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.148 -6.067 -9.000 1.00 0.00 N ATOM 2 CA GLY A 1 5.417 -5.515 -8.436 1.00 0.00 C ATOM 3 C GLY A 1 6.116 -6.588 -7.590 1.00 0.00 C ATOM 4 O GLY A 1 5.602 -7.678 -7.438 1.00 0.00 O ATOM 0 H1 GLY A 1 4.220 -6.112 -10.037 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.987 -7.022 -8.622 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.353 -5.451 -8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.074 -5.189 -9.243 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.204 -4.638 -7.825 1.00 0.00 H new HETATM 10 N HYP A 2 7.272 -6.243 -7.074 1.00 0.00 N HETATM 11 CA HYP A 2 8.052 -7.194 -6.240 1.00 0.00 C HETATM 12 C HYP A 2 7.409 -7.361 -4.857 1.00 0.00 C HETATM 13 O HYP A 2 6.458 -6.677 -4.520 1.00 0.00 O HETATM 14 CB HYP A 2 9.410 -6.515 -6.107 1.00 0.00 C HETATM 15 CG HYP A 2 9.141 -5.055 -6.285 1.00 0.00 C HETATM 16 CD HYP A 2 7.960 -4.955 -7.219 1.00 0.00 C HETATM 17 OD1 HYP A 2 10.285 -4.366 -6.801 1.00 0.00 O HETATM 0 HD23 HYP A 2 8.280 -4.788 -8.248 1.00 0.00 H new HETATM 0 HD22 HYP A 2 7.309 -4.124 -6.949 1.00 0.00 H new HETATM 0 HG HYP A 2 8.923 -4.578 -5.329 1.00 0.00 H new HETATM 0 HD1 HYP A 2 10.074 -3.415 -6.907 1.00 0.00 H new HETATM 0 HB3 HYP A 2 9.857 -6.717 -5.133 1.00 0.00 H new HETATM 0 HB2 HYP A 2 10.108 -6.881 -6.860 1.00 0.00 H new HETATM 0 HA HYP A 2 8.106 -8.191 -6.677 1.00 0.00 H new ATOM 25 N SER A 3 7.933 -8.249 -4.053 1.00 0.00 N ATOM 26 CA SER A 3 7.369 -8.449 -2.684 1.00 0.00 C ATOM 27 C SER A 3 7.669 -7.223 -1.824 1.00 0.00 C ATOM 28 O SER A 3 8.802 -6.991 -1.435 1.00 0.00 O ATOM 29 CB SER A 3 8.079 -9.683 -2.132 1.00 0.00 C ATOM 30 OG SER A 3 7.929 -10.760 -3.055 1.00 0.00 O ATOM 0 H SER A 3 8.728 -8.845 -4.285 1.00 0.00 H new ATOM 0 HA SER A 3 6.287 -8.583 -2.693 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.136 -9.469 -1.973 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.660 -9.956 -1.164 1.00 0.00 H new ATOM 0 HG SER A 3 8.384 -11.555 -2.707 1.00 0.00 H new ATOM 36 N PHE A 4 6.672 -6.433 -1.533 1.00 0.00 N ATOM 37 CA PHE A 4 6.905 -5.212 -0.703 1.00 0.00 C ATOM 38 C PHE A 4 7.098 -5.604 0.768 1.00 0.00 C ATOM 39 O PHE A 4 7.259 -6.764 1.094 1.00 0.00 O ATOM 40 CB PHE A 4 5.650 -4.346 -0.884 1.00 0.00 C ATOM 41 CG PHE A 4 5.911 -3.304 -1.955 1.00 0.00 C ATOM 42 CD1 PHE A 4 5.928 -3.677 -3.307 1.00 0.00 C ATOM 43 CD2 PHE A 4 6.143 -1.967 -1.601 1.00 0.00 C ATOM 44 CE1 PHE A 4 6.169 -2.718 -4.296 1.00 0.00 C ATOM 45 CE2 PHE A 4 6.384 -1.010 -2.595 1.00 0.00 C ATOM 46 CZ PHE A 4 6.397 -1.386 -3.941 1.00 0.00 C ATOM 0 H PHE A 4 5.708 -6.578 -1.832 1.00 0.00 H new ATOM 0 HA PHE A 4 7.803 -4.673 -1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.801 -4.969 -1.166 1.00 0.00 H new ATOM 0 HB3 PHE A 4 5.390 -3.860 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.755 -4.706 -3.585 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.136 -1.675 -0.561 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.179 -3.008 -5.336 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.560 0.020 -2.321 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.583 -0.647 -4.706 1.00 0.00 H new ATOM 56 N CYS A 5 7.092 -4.640 1.658 1.00 0.00 N ATOM 57 CA CYS A 5 7.285 -4.956 3.114 1.00 0.00 C ATOM 58 C CYS A 5 6.313 -6.058 3.558 1.00 0.00 C ATOM 59 O CYS A 5 6.682 -6.949 4.296 1.00 0.00 O ATOM 60 CB CYS A 5 7.001 -3.657 3.876 1.00 0.00 C ATOM 61 SG CYS A 5 7.811 -2.271 3.041 1.00 0.00 S ATOM 0 H CYS A 5 6.963 -3.651 1.443 1.00 0.00 H new ATOM 0 HA CYS A 5 8.294 -5.318 3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.926 -3.483 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.363 -3.739 4.901 1.00 0.00 H new ATOM 66 N LYS A 6 5.077 -6.008 3.116 1.00 0.00 N ATOM 67 CA LYS A 6 4.094 -7.067 3.513 1.00 0.00 C ATOM 68 C LYS A 6 3.538 -7.752 2.260 1.00 0.00 C ATOM 69 O LYS A 6 3.685 -8.945 2.075 1.00 0.00 O ATOM 70 CB LYS A 6 2.989 -6.325 4.274 1.00 0.00 C ATOM 71 CG LYS A 6 3.579 -5.629 5.510 1.00 0.00 C ATOM 72 CD LYS A 6 3.672 -6.623 6.676 1.00 0.00 C ATOM 73 CE LYS A 6 5.047 -7.308 6.675 1.00 0.00 C ATOM 74 NZ LYS A 6 5.038 -8.230 7.849 1.00 0.00 N ATOM 0 H LYS A 6 4.708 -5.283 2.500 1.00 0.00 H new ATOM 0 HA LYS A 6 4.543 -7.847 4.128 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.518 -5.589 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.211 -7.026 4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.568 -5.234 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.955 -4.781 5.793 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.517 -6.103 7.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.884 -7.371 6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.211 -7.856 5.747 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.850 -6.575 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.949 -8.729 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.889 -7.682 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.270 -8.923 7.740 1.00 0.00 H new ATOM 88 N ALA A 7 2.919 -6.999 1.395 1.00 0.00 N ATOM 89 CA ALA A 7 2.356 -7.574 0.136 1.00 0.00 C ATOM 90 C ALA A 7 1.969 -6.434 -0.807 1.00 0.00 C ATOM 91 O ALA A 7 1.754 -5.320 -0.371 1.00 0.00 O ATOM 92 CB ALA A 7 1.118 -8.357 0.569 1.00 0.00 C ATOM 0 H ALA A 7 2.776 -5.995 1.506 1.00 0.00 H new ATOM 0 HA ALA A 7 3.066 -8.212 -0.390 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.649 -8.809 -0.305 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.409 -9.139 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.411 -7.682 1.051 1.00 0.00 H new ATOM 98 N ASP A 8 1.871 -6.701 -2.082 1.00 0.00 N ATOM 99 CA ASP A 8 1.487 -5.635 -3.049 1.00 0.00 C ATOM 100 C ASP A 8 0.793 -6.263 -4.259 1.00 0.00 C ATOM 101 O ASP A 8 0.880 -7.459 -4.480 1.00 0.00 O ATOM 102 CB ASP A 8 2.796 -4.943 -3.452 1.00 0.00 C ATOM 103 CG ASP A 8 2.666 -3.447 -3.182 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.692 -3.065 -2.020 1.00 0.00 O ATOM 105 OD2 ASP A 8 2.532 -2.706 -4.139 1.00 0.00 O ATOM 0 H ASP A 8 2.042 -7.617 -2.496 1.00 0.00 H new ATOM 0 HA ASP A 8 0.788 -4.917 -2.619 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.631 -5.357 -2.887 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.006 -5.119 -4.507 1.00 0.00 H new ATOM 110 N GLU A 9 0.067 -5.471 -5.015 1.00 0.00 N ATOM 111 CA GLU A 9 -0.692 -6.002 -6.196 1.00 0.00 C ATOM 112 C GLU A 9 -1.622 -7.141 -5.750 1.00 0.00 C ATOM 113 O GLU A 9 -2.113 -7.910 -6.551 1.00 0.00 O ATOM 114 CB GLU A 9 0.366 -6.496 -7.187 1.00 0.00 C ATOM 115 CG GLU A 9 -0.270 -6.688 -8.571 1.00 0.00 C ATOM 116 CD GLU A 9 0.613 -6.066 -9.649 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.671 -6.607 -9.909 1.00 0.00 O ATOM 118 OE2 GLU A 9 0.214 -5.059 -10.209 1.00 0.00 O ATOM 0 H GLU A 9 -0.033 -4.467 -4.862 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.324 -5.243 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.184 -5.778 -7.249 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.793 -7.436 -6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.407 -7.751 -8.772 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.259 -6.229 -8.591 1.00 0.00 H new ATOM 125 N LYS A 10 -1.882 -7.240 -4.472 1.00 0.00 N ATOM 126 CA LYS A 10 -2.785 -8.300 -3.967 1.00 0.00 C ATOM 127 C LYS A 10 -4.047 -7.634 -3.422 1.00 0.00 C ATOM 128 O LYS A 10 -3.966 -6.593 -2.797 1.00 0.00 O ATOM 129 CB LYS A 10 -2.006 -8.996 -2.847 1.00 0.00 C ATOM 130 CG LYS A 10 -2.358 -10.490 -2.822 1.00 0.00 C ATOM 131 CD LYS A 10 -1.606 -11.183 -1.678 1.00 0.00 C ATOM 132 CE LYS A 10 -2.426 -12.372 -1.152 1.00 0.00 C ATOM 133 NZ LYS A 10 -2.147 -13.494 -2.097 1.00 0.00 N ATOM 0 H LYS A 10 -1.500 -6.623 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.085 -9.015 -4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.935 -8.868 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.246 -8.540 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.433 -10.617 -2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.095 -10.951 -3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.633 -11.528 -2.028 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.421 -10.474 -0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.133 -12.633 -0.135 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.490 -12.135 -1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.675 -14.339 -1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.443 -13.222 -3.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.128 -13.704 -2.096 1.00 0.00 H new HETATM 147 N HYP A 11 -5.171 -8.241 -3.691 1.00 0.00 N HETATM 148 CA HYP A 11 -6.460 -7.681 -3.231 1.00 0.00 C HETATM 149 C HYP A 11 -6.544 -7.652 -1.701 1.00 0.00 C HETATM 150 O HYP A 11 -6.241 -8.618 -1.033 1.00 0.00 O HETATM 151 CB HYP A 11 -7.494 -8.623 -3.842 1.00 0.00 C HETATM 152 CG HYP A 11 -6.756 -9.904 -4.064 1.00 0.00 C HETATM 153 CD HYP A 11 -5.357 -9.492 -4.431 1.00 0.00 C HETATM 154 OD1 HYP A 11 -7.356 -10.692 -5.096 1.00 0.00 O HETATM 0 HD23 HYP A 11 -5.250 -9.344 -5.506 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -4.626 -10.245 -4.138 1.00 0.00 H new HETATM 0 HG HYP A 11 -6.775 -10.535 -3.175 1.00 0.00 H new HETATM 0 HD1 HYP A 11 -6.846 -11.520 -5.214 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -8.343 -8.766 -3.174 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -7.888 -8.226 -4.777 1.00 0.00 H new HETATM 0 HA HYP A 11 -6.608 -6.645 -3.535 1.00 0.00 H new ATOM 162 N CYS A 12 -6.958 -6.540 -1.152 1.00 0.00 N ATOM 163 CA CYS A 12 -7.077 -6.420 0.331 1.00 0.00 C ATOM 164 C CYS A 12 -8.107 -5.333 0.669 1.00 0.00 C ATOM 165 O CYS A 12 -8.651 -4.699 -0.217 1.00 0.00 O ATOM 166 CB CYS A 12 -5.663 -6.044 0.812 1.00 0.00 C ATOM 167 SG CYS A 12 -5.624 -4.344 1.435 1.00 0.00 S ATOM 0 H CYS A 12 -7.221 -5.703 -1.672 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.420 -7.335 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.347 -6.731 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.955 -6.151 -0.009 1.00 0.00 H new ATOM 172 N GLU A 13 -8.382 -5.113 1.928 1.00 0.00 N ATOM 173 CA GLU A 13 -9.383 -4.061 2.301 1.00 0.00 C ATOM 174 C GLU A 13 -8.729 -2.941 3.130 1.00 0.00 C ATOM 175 O GLU A 13 -9.097 -1.787 3.017 1.00 0.00 O ATOM 176 CB GLU A 13 -10.489 -4.776 3.104 1.00 0.00 C ATOM 177 CG GLU A 13 -9.901 -5.839 4.048 1.00 0.00 C ATOM 178 CD GLU A 13 -11.037 -6.571 4.765 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.558 -6.028 5.722 1.00 0.00 O ATOM 180 OE2 GLU A 13 -11.372 -7.666 4.340 1.00 0.00 O ATOM 0 H GLU A 13 -7.961 -5.611 2.712 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.795 -3.581 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -11.051 -4.044 3.684 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.193 -5.247 2.417 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -9.297 -6.549 3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -9.241 -5.368 4.776 1.00 0.00 H new ATOM 187 N TYR A 14 -7.770 -3.259 3.963 1.00 0.00 N ATOM 188 CA TYR A 14 -7.112 -2.191 4.782 1.00 0.00 C ATOM 189 C TYR A 14 -6.055 -1.461 3.950 1.00 0.00 C ATOM 190 O TYR A 14 -5.207 -2.070 3.322 1.00 0.00 O ATOM 191 CB TYR A 14 -6.471 -2.916 5.969 1.00 0.00 C ATOM 192 CG TYR A 14 -7.449 -2.942 7.121 1.00 0.00 C ATOM 193 CD1 TYR A 14 -8.595 -3.748 7.048 1.00 0.00 C ATOM 194 CD2 TYR A 14 -7.217 -2.153 8.258 1.00 0.00 C ATOM 195 CE1 TYR A 14 -9.505 -3.767 8.112 1.00 0.00 C ATOM 196 CE2 TYR A 14 -8.129 -2.175 9.322 1.00 0.00 C ATOM 197 CZ TYR A 14 -9.270 -2.980 9.247 1.00 0.00 C ATOM 198 OH TYR A 14 -10.166 -3.005 10.296 1.00 0.00 O ATOM 0 H TYR A 14 -7.415 -4.204 4.112 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.824 -1.437 5.117 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.197 -3.932 5.685 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.553 -2.410 6.267 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.775 -4.353 6.172 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.337 -1.530 8.313 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.387 -4.388 8.058 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.951 -1.571 10.199 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.856 -2.404 11.005 1.00 0.00 H new ATOM 208 N HIS A 15 -6.107 -0.157 3.929 1.00 0.00 N ATOM 209 CA HIS A 15 -5.118 0.623 3.120 1.00 0.00 C ATOM 210 C HIS A 15 -3.696 0.521 3.698 1.00 0.00 C ATOM 211 O HIS A 15 -2.734 0.531 2.959 1.00 0.00 O ATOM 212 CB HIS A 15 -5.593 2.080 3.167 1.00 0.00 C ATOM 213 CG HIS A 15 -6.620 2.336 2.089 1.00 0.00 C ATOM 214 ND1 HIS A 15 -6.501 2.708 0.766 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.983 2.239 2.326 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.763 2.845 0.201 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.618 2.551 1.181 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.791 0.405 4.436 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.068 0.233 2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.022 2.298 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.744 2.750 3.035 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -5.619 2.860 0.276 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.450 1.963 3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.000 3.129 -0.814 1.00 0.00 H new ATOM 225 N ALA A 16 -3.550 0.457 4.999 1.00 0.00 N ATOM 226 CA ALA A 16 -2.170 0.401 5.590 1.00 0.00 C ATOM 227 C ALA A 16 -1.682 -1.042 5.828 1.00 0.00 C ATOM 228 O ALA A 16 -0.830 -1.270 6.667 1.00 0.00 O ATOM 229 CB ALA A 16 -2.294 1.138 6.925 1.00 0.00 C ATOM 0 H ALA A 16 -4.315 0.441 5.673 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.441 0.846 4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.327 1.145 7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.618 2.163 6.746 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.026 0.631 7.554 1.00 0.00 H new ATOM 235 N ASP A 17 -2.185 -2.009 5.102 1.00 0.00 N ATOM 236 CA ASP A 17 -1.708 -3.415 5.313 1.00 0.00 C ATOM 237 C ASP A 17 -0.351 -3.628 4.620 1.00 0.00 C ATOM 238 O ASP A 17 0.443 -4.453 5.027 1.00 0.00 O ATOM 239 CB ASP A 17 -2.783 -4.315 4.688 1.00 0.00 C ATOM 240 CG ASP A 17 -2.608 -5.746 5.202 1.00 0.00 C ATOM 241 OD1 ASP A 17 -2.810 -5.962 6.386 1.00 0.00 O ATOM 242 OD2 ASP A 17 -2.279 -6.603 4.400 1.00 0.00 O ATOM 0 H ASP A 17 -2.896 -1.891 4.381 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.564 -3.640 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.776 -3.944 4.942 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.703 -4.295 3.601 1.00 0.00 H new ATOM 247 N CYS A 18 -0.083 -2.883 3.574 1.00 0.00 N ATOM 248 CA CYS A 18 1.221 -3.033 2.846 1.00 0.00 C ATOM 249 C CYS A 18 2.107 -1.799 3.087 1.00 0.00 C ATOM 250 O CYS A 18 1.877 -1.043 4.005 1.00 0.00 O ATOM 251 CB CYS A 18 0.827 -3.158 1.372 1.00 0.00 C ATOM 252 SG CYS A 18 -0.431 -4.447 1.208 1.00 0.00 S ATOM 0 H CYS A 18 -0.711 -2.176 3.191 1.00 0.00 H new ATOM 0 HA CYS A 18 1.798 -3.894 3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.443 -2.207 1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.700 -3.405 0.768 1.00 0.00 H new ATOM 257 N CYS A 19 3.123 -1.588 2.283 1.00 0.00 N ATOM 258 CA CYS A 19 4.006 -0.398 2.516 1.00 0.00 C ATOM 259 C CYS A 19 3.496 0.859 1.791 1.00 0.00 C ATOM 260 O CYS A 19 4.163 1.872 1.786 1.00 0.00 O ATOM 261 CB CYS A 19 5.392 -0.790 1.994 1.00 0.00 C ATOM 262 SG CYS A 19 6.577 -0.708 3.361 1.00 0.00 S ATOM 0 H CYS A 19 3.377 -2.176 1.489 1.00 0.00 H new ATOM 0 HA CYS A 19 4.023 -0.144 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.367 -1.797 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.696 -0.119 1.191 1.00 0.00 H new ATOM 267 N ASN A 20 2.328 0.818 1.187 1.00 0.00 N ATOM 268 CA ASN A 20 1.810 2.038 0.486 1.00 0.00 C ATOM 269 C ASN A 20 0.317 2.213 0.784 1.00 0.00 C ATOM 270 O ASN A 20 -0.050 2.911 1.699 1.00 0.00 O ATOM 271 CB ASN A 20 2.048 1.833 -1.025 1.00 0.00 C ATOM 272 CG ASN A 20 3.231 0.906 -1.279 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.028 -0.372 -1.360 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 4.352 1.355 -1.410 1.00 0.00 N flip ATOM 0 H ASN A 20 1.718 0.001 1.150 1.00 0.00 H new ATOM 0 HA ASN A 20 2.323 2.937 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.151 1.416 -1.483 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.230 2.797 -1.501 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.509 2.361 -1.346 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.136 0.726 -1.584 1.00 0.00 H new ATOM 281 N CYS A 21 -0.551 1.588 0.029 1.00 0.00 N ATOM 282 CA CYS A 21 -2.011 1.743 0.301 1.00 0.00 C ATOM 283 C CYS A 21 -2.807 0.614 -0.367 1.00 0.00 C ATOM 284 O CYS A 21 -2.283 -0.141 -1.163 1.00 0.00 O ATOM 285 CB CYS A 21 -2.388 3.105 -0.301 1.00 0.00 C ATOM 286 SG CYS A 21 -3.575 3.945 0.786 1.00 0.00 S ATOM 0 H CYS A 21 -0.314 0.983 -0.757 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.236 1.693 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.496 3.719 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.821 2.968 -1.292 1.00 0.00 H new ATOM 291 N CYS A 22 -4.072 0.504 -0.067 1.00 0.00 N ATOM 292 CA CYS A 22 -4.900 -0.558 -0.707 1.00 0.00 C ATOM 293 C CYS A 22 -6.119 0.098 -1.349 1.00 0.00 C ATOM 294 O CYS A 22 -7.117 0.327 -0.696 1.00 0.00 O ATOM 295 CB CYS A 22 -5.318 -1.508 0.421 1.00 0.00 C ATOM 296 SG CYS A 22 -5.404 -3.203 -0.217 1.00 0.00 S ATOM 0 H CYS A 22 -4.568 1.103 0.593 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.362 -1.103 -1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.602 -1.453 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.287 -1.209 0.822 1.00 0.00 H new ATOM 301 N LEU A 23 -6.043 0.415 -2.612 1.00 0.00 N ATOM 302 CA LEU A 23 -7.199 1.077 -3.282 1.00 0.00 C ATOM 303 C LEU A 23 -8.095 0.022 -3.930 1.00 0.00 C ATOM 304 O LEU A 23 -7.837 -1.146 -3.803 1.00 0.00 O ATOM 305 CB LEU A 23 -6.580 1.996 -4.333 1.00 0.00 C ATOM 306 CG LEU A 23 -6.792 3.460 -3.933 1.00 0.00 C ATOM 307 CD1 LEU A 23 -5.983 3.765 -2.673 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.319 4.373 -5.067 1.00 0.00 C ATOM 0 H LEU A 23 -5.233 0.245 -3.208 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.823 1.637 -2.586 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.515 1.787 -4.430 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.032 1.806 -5.307 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.851 3.633 -3.741 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.133 4.806 -2.387 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.313 3.115 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.925 3.591 -2.869 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.470 5.414 -4.783 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.260 4.198 -5.257 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.890 4.157 -5.970 1.00 0.00 H new ATOM 320 N SER A 24 -9.131 0.456 -4.615 1.00 0.00 N ATOM 321 CA SER A 24 -10.127 -0.465 -5.301 1.00 0.00 C ATOM 322 C SER A 24 -9.886 -1.984 -5.056 1.00 0.00 C ATOM 323 O SER A 24 -9.747 -2.762 -5.981 1.00 0.00 O ATOM 324 CB SER A 24 -9.964 -0.148 -6.788 1.00 0.00 C ATOM 325 OG SER A 24 -9.895 1.265 -6.963 1.00 0.00 O ATOM 0 H SER A 24 -9.342 1.447 -4.736 1.00 0.00 H new ATOM 0 HA SER A 24 -11.127 -0.288 -4.904 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.060 -0.619 -7.175 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.803 -0.556 -7.353 1.00 0.00 H new ATOM 0 HG SER A 24 -9.789 1.472 -7.915 1.00 0.00 H new ATOM 331 N GLY A 25 -9.882 -2.405 -3.813 1.00 0.00 N ATOM 332 CA GLY A 25 -9.690 -3.854 -3.477 1.00 0.00 C ATOM 333 C GLY A 25 -8.273 -4.370 -3.808 1.00 0.00 C ATOM 334 O GLY A 25 -8.100 -5.560 -3.951 1.00 0.00 O ATOM 0 H GLY A 25 -10.006 -1.796 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.886 -4.004 -2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.423 -4.448 -4.023 1.00 0.00 H new ATOM 338 N ILE A 26 -7.269 -3.525 -3.924 1.00 0.00 N ATOM 339 CA ILE A 26 -5.880 -4.034 -4.230 1.00 0.00 C ATOM 340 C ILE A 26 -4.847 -3.271 -3.403 1.00 0.00 C ATOM 341 O ILE A 26 -5.017 -2.104 -3.125 1.00 0.00 O ATOM 342 CB ILE A 26 -5.608 -3.771 -5.723 1.00 0.00 C ATOM 343 CG1 ILE A 26 -6.904 -3.802 -6.538 1.00 0.00 C ATOM 344 CG2 ILE A 26 -4.640 -4.836 -6.257 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.369 -5.247 -6.744 1.00 0.00 C ATOM 0 H ILE A 26 -7.347 -2.513 -3.822 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.810 -5.095 -3.992 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.168 -2.779 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.679 -3.234 -6.023 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.745 -3.323 -7.504 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.445 -4.653 -7.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.703 -4.788 -5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.083 -5.824 -6.136 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.291 -5.253 -7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.600 -5.804 -7.279 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.547 -5.713 -5.775 1.00 0.00 H new ATOM 357 N CYS A 27 -3.767 -3.917 -3.026 1.00 0.00 N ATOM 358 CA CYS A 27 -2.713 -3.213 -2.230 1.00 0.00 C ATOM 359 C CYS A 27 -1.595 -2.721 -3.151 1.00 0.00 C ATOM 360 O CYS A 27 -0.813 -3.500 -3.647 1.00 0.00 O ATOM 361 CB CYS A 27 -2.181 -4.257 -1.246 1.00 0.00 C ATOM 362 SG CYS A 27 -2.006 -3.493 0.383 1.00 0.00 S ATOM 0 H CYS A 27 -3.572 -4.896 -3.235 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.107 -2.338 -1.713 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.862 -5.106 -1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.220 -4.641 -1.587 1.00 0.00 H new ATOM 367 N ALA A 28 -1.520 -1.434 -3.377 1.00 0.00 N ATOM 368 CA ALA A 28 -0.450 -0.881 -4.267 1.00 0.00 C ATOM 369 C ALA A 28 -0.198 0.602 -3.936 1.00 0.00 C ATOM 370 O ALA A 28 -0.986 1.224 -3.245 1.00 0.00 O ATOM 371 CB ALA A 28 -0.998 -1.027 -5.692 1.00 0.00 C ATOM 0 H ALA A 28 -2.155 -0.739 -2.983 1.00 0.00 H new ATOM 0 HA ALA A 28 0.499 -1.402 -4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.268 -0.642 -6.404 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.190 -2.079 -5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.927 -0.464 -5.784 1.00 0.00 H new HETATM 377 N HYP A 29 0.890 1.125 -4.450 1.00 0.00 N HETATM 378 CA HYP A 29 1.234 2.552 -4.215 1.00 0.00 C HETATM 379 C HYP A 29 0.259 3.462 -4.971 1.00 0.00 C HETATM 380 O HYP A 29 -0.304 3.076 -5.978 1.00 0.00 O HETATM 381 CB HYP A 29 2.651 2.675 -4.770 1.00 0.00 C HETATM 382 CG HYP A 29 2.777 1.577 -5.778 1.00 0.00 C HETATM 383 CD HYP A 29 1.897 0.453 -5.287 1.00 0.00 C HETATM 384 OD1 HYP A 29 2.385 2.013 -7.084 1.00 0.00 O HETATM 0 HD23 HYP A 29 2.467 -0.279 -4.715 1.00 0.00 H new HETATM 0 HD22 HYP A 29 1.434 -0.082 -6.116 1.00 0.00 H new HETATM 0 HG HYP A 29 3.813 1.253 -5.874 1.00 0.00 H new HETATM 0 HD1 HYP A 29 1.460 2.336 -7.057 1.00 0.00 H new HETATM 0 HB3 HYP A 29 2.810 3.651 -5.229 1.00 0.00 H new HETATM 0 HB2 HYP A 29 3.394 2.570 -3.979 1.00 0.00 H new HETATM 0 HA HYP A 29 1.171 2.847 -3.168 1.00 0.00 H new ATOM 392 N SER A 30 0.049 4.664 -4.497 1.00 0.00 N ATOM 393 CA SER A 30 -0.899 5.587 -5.195 1.00 0.00 C ATOM 394 C SER A 30 -0.591 7.054 -4.847 1.00 0.00 C ATOM 395 O SER A 30 0.184 7.703 -5.523 1.00 0.00 O ATOM 396 CB SER A 30 -2.296 5.181 -4.707 1.00 0.00 C ATOM 397 OG SER A 30 -2.774 4.068 -5.464 1.00 0.00 O ATOM 0 H SER A 30 0.491 5.046 -3.660 1.00 0.00 H new ATOM 0 HA SER A 30 -0.817 5.510 -6.279 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.260 4.923 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.983 6.021 -4.807 1.00 0.00 H new ATOM 0 HG SER A 30 -2.018 3.616 -5.894 1.00 0.00 H new ATOM 403 N THR A 31 -1.194 7.585 -3.813 1.00 0.00 N ATOM 404 CA THR A 31 -0.940 9.017 -3.450 1.00 0.00 C ATOM 405 C THR A 31 -0.497 9.135 -1.983 1.00 0.00 C ATOM 406 O THR A 31 -0.884 10.049 -1.277 1.00 0.00 O ATOM 407 CB THR A 31 -2.284 9.737 -3.672 1.00 0.00 C ATOM 408 OG1 THR A 31 -3.144 8.929 -4.472 1.00 0.00 O ATOM 409 CG2 THR A 31 -2.041 11.071 -4.379 1.00 0.00 C ATOM 0 H THR A 31 -1.849 7.093 -3.205 1.00 0.00 H new ATOM 0 HA THR A 31 -0.142 9.452 -4.052 1.00 0.00 H new ATOM 0 HB THR A 31 -2.755 9.915 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.997 9.393 -4.607 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.993 11.579 -4.535 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.393 11.696 -3.764 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.564 10.891 -5.342 1.00 0.00 H new ATOM 417 N ASN A 32 0.321 8.227 -1.522 1.00 0.00 N ATOM 418 CA ASN A 32 0.796 8.291 -0.105 1.00 0.00 C ATOM 419 C ASN A 32 2.130 7.542 0.028 1.00 0.00 C ATOM 420 O ASN A 32 2.661 7.032 -0.944 1.00 0.00 O ATOM 421 CB ASN A 32 -0.320 7.636 0.732 1.00 0.00 C ATOM 422 CG ASN A 32 -0.151 6.110 0.759 1.00 0.00 C ATOM 423 OD1 ASN A 32 -0.113 5.470 -0.276 1.00 0.00 O ATOM 424 ND2 ASN A 32 -0.044 5.495 1.903 1.00 0.00 N ATOM 0 H ASN A 32 0.682 7.442 -2.064 1.00 0.00 H new ATOM 0 HA ASN A 32 0.981 9.310 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -0.297 8.028 1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.293 7.892 0.314 1.00 0.00 H new ATOM 0 HD21 ASN A 32 0.071 4.482 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -0.075 6.027 2.773 1.00 0.00 H new ATOM 431 N TRP A 33 2.682 7.490 1.212 1.00 0.00 N ATOM 432 CA TRP A 33 3.999 6.799 1.408 1.00 0.00 C ATOM 433 C TRP A 33 3.994 5.993 2.708 1.00 0.00 C ATOM 434 O TRP A 33 3.965 4.780 2.705 1.00 0.00 O ATOM 435 CB TRP A 33 5.078 7.910 1.501 1.00 0.00 C ATOM 436 CG TRP A 33 4.480 9.271 1.282 1.00 0.00 C ATOM 437 CD1 TRP A 33 4.055 10.106 2.258 1.00 0.00 C ATOM 438 CD2 TRP A 33 4.223 9.946 0.023 1.00 0.00 C ATOM 439 NE1 TRP A 33 3.547 11.250 1.672 1.00 0.00 N ATOM 440 CE2 TRP A 33 3.634 11.204 0.296 1.00 0.00 C ATOM 441 CE3 TRP A 33 4.444 9.596 -1.315 1.00 0.00 C ATOM 442 CZ2 TRP A 33 3.273 12.078 -0.730 1.00 0.00 C ATOM 443 CZ3 TRP A 33 4.084 10.467 -2.350 1.00 0.00 C ATOM 444 CH2 TRP A 33 3.498 11.710 -2.060 1.00 0.00 C ATOM 0 H TRP A 33 2.279 7.896 2.056 1.00 0.00 H new ATOM 0 HA TRP A 33 4.195 6.112 0.585 1.00 0.00 H new ATOM 0 HB2 TRP A 33 5.557 7.874 2.480 1.00 0.00 H new ATOM 0 HB3 TRP A 33 5.855 7.728 0.759 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.104 9.911 3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 33 3.155 12.034 2.194 1.00 0.00 H new ATOM 0 HE3 TRP A 33 4.897 8.644 -1.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.823 13.032 -0.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 4.258 10.182 -3.377 1.00 0.00 H new ATOM 0 HH2 TRP A 33 3.222 12.379 -2.862 1.00 0.00 H new ATOM 455 N ILE A 34 4.041 6.677 3.819 1.00 0.00 N ATOM 456 CA ILE A 34 4.065 5.988 5.143 1.00 0.00 C ATOM 457 C ILE A 34 2.812 6.332 5.968 1.00 0.00 C ATOM 458 O ILE A 34 2.556 5.727 6.991 1.00 0.00 O ATOM 459 CB ILE A 34 5.344 6.491 5.849 1.00 0.00 C ATOM 460 CG1 ILE A 34 5.678 7.934 5.431 1.00 0.00 C ATOM 461 CG2 ILE A 34 6.520 5.585 5.490 1.00 0.00 C ATOM 462 CD1 ILE A 34 6.871 8.442 6.232 1.00 0.00 C ATOM 0 H ILE A 34 4.064 7.696 3.867 1.00 0.00 H new ATOM 0 HA ILE A 34 4.068 4.904 5.029 1.00 0.00 H new ATOM 0 HB ILE A 34 5.166 6.470 6.924 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.902 7.971 4.365 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.815 8.579 5.598 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.420 5.943 5.989 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.306 4.566 5.813 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.674 5.599 4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.102 9.464 5.931 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.631 8.422 7.295 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.734 7.804 6.043 1.00 0.00 H new ATOM 474 N LEU A 35 2.030 7.282 5.525 1.00 0.00 N ATOM 475 CA LEU A 35 0.795 7.651 6.276 1.00 0.00 C ATOM 476 C LEU A 35 -0.337 6.688 5.900 1.00 0.00 C ATOM 477 O LEU A 35 -0.606 6.482 4.730 1.00 0.00 O ATOM 478 CB LEU A 35 0.466 9.082 5.825 1.00 0.00 C ATOM 479 CG LEU A 35 -0.779 9.588 6.563 1.00 0.00 C ATOM 480 CD1 LEU A 35 -0.540 11.016 7.054 1.00 0.00 C ATOM 481 CD2 LEU A 35 -1.978 9.577 5.613 1.00 0.00 C ATOM 0 H LEU A 35 2.195 7.819 4.673 1.00 0.00 H new ATOM 0 HA LEU A 35 0.924 7.593 7.357 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.311 9.740 6.027 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.295 9.103 4.749 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.980 8.938 7.414 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.426 11.374 7.578 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.313 11.030 7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.336 11.664 6.202 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.862 9.937 6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.773 10.226 4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -2.154 8.561 5.261 1.00 0.00 H new ATOM 493 N PRO A 36 -0.966 6.126 6.906 1.00 0.00 N ATOM 494 CA PRO A 36 -2.080 5.177 6.669 1.00 0.00 C ATOM 495 C PRO A 36 -3.349 5.931 6.236 1.00 0.00 C ATOM 496 O PRO A 36 -4.312 6.031 6.974 1.00 0.00 O ATOM 497 CB PRO A 36 -2.269 4.501 8.030 1.00 0.00 C ATOM 498 CG PRO A 36 -1.741 5.477 9.035 1.00 0.00 C ATOM 499 CD PRO A 36 -0.696 6.315 8.341 1.00 0.00 C ATOM 0 HA PRO A 36 -1.876 4.462 5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.320 4.276 8.215 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -1.728 3.556 8.078 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -2.544 6.105 9.419 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.310 4.954 9.889 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.776 7.364 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.311 5.990 8.602 1.00 0.00 H new ATOM 507 N GLY A 37 -3.353 6.457 5.044 1.00 0.00 N ATOM 508 CA GLY A 37 -4.547 7.206 4.546 1.00 0.00 C ATOM 509 C GLY A 37 -4.549 7.208 3.014 1.00 0.00 C ATOM 510 O GLY A 37 -3.511 7.099 2.386 1.00 0.00 O ATOM 0 H GLY A 37 -2.576 6.401 4.386 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.461 6.745 4.920 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.530 8.229 4.921 1.00 0.00 H new ATOM 514 N CYS A 38 -5.701 7.335 2.407 1.00 0.00 N ATOM 515 CA CYS A 38 -5.771 7.349 0.913 1.00 0.00 C ATOM 516 C CYS A 38 -6.986 8.183 0.452 1.00 0.00 C ATOM 517 O CYS A 38 -7.250 9.200 1.074 1.00 0.00 O ATOM 518 CB CYS A 38 -5.915 5.870 0.515 1.00 0.00 C ATOM 519 SG CYS A 38 -4.437 5.341 -0.397 1.00 0.00 S ATOM 520 OXT CYS A 38 -7.623 7.806 -0.516 1.00 0.00 O ATOM 0 H CYS A 38 -6.599 7.430 2.882 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.895 7.802 0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.046 5.254 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.804 5.733 -0.101 1.00 0.00 H new TER 525 CYS A 38