USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 309 hydrogens (30 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 NoAdj-H: A 44 DPN H2 : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -162:sc= 0 (180deg=-0.000327) 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+ -126:sc= 0 (180deg=-0.0196) 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 : no HE2:sc= -1.96 K(o=-2,f=-9.3!) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.21 F(o=-2.2,f=-1.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot -43:sc= 1.14 USER MOD Single : A 30 SER OG : rot 15:sc= 0.51 USER MOD Single : A 31 THR OG1 : rot 174:sc= 0.79 USER MOD Single : A 32 ASN : amide:sc= -0.199 K(o=-0.2,f=-10!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.171 USER MOD Single : A 40 THR OG1 : rot -150:sc= -0.2 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.582 -0.986 15.096 1.00 0.00 N ATOM 2 CA GLY A 1 4.541 -0.881 14.026 1.00 0.00 C ATOM 3 C GLY A 1 5.155 -1.242 12.670 1.00 0.00 C ATOM 4 O GLY A 1 5.107 -2.388 12.263 1.00 0.00 O ATOM 0 H1 GLY A 1 5.120 -1.044 16.026 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.155 -1.840 14.940 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.196 -0.147 15.066 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.709 -1.549 14.248 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.138 0.131 13.996 1.00 0.00 H new HETATM 10 N HYP A 2 5.715 -0.250 12.003 1.00 0.00 N HETATM 11 CA HYP A 2 6.347 -0.482 10.678 1.00 0.00 C HETATM 12 C HYP A 2 7.647 -1.280 10.838 1.00 0.00 C HETATM 13 O HYP A 2 8.719 -0.714 10.982 1.00 0.00 O HETATM 14 CB HYP A 2 6.623 0.928 10.161 1.00 0.00 C HETATM 15 CG HYP A 2 6.732 1.778 11.386 1.00 0.00 C HETATM 16 CD HYP A 2 5.823 1.155 12.417 1.00 0.00 C HETATM 17 OD1 HYP A 2 6.367 3.137 11.120 1.00 0.00 O HETATM 0 HD23 HYP A 2 4.848 1.641 12.433 1.00 0.00 H new HETATM 0 HD22 HYP A 2 6.240 1.243 13.420 1.00 0.00 H new HETATM 0 HG HYP A 2 7.761 1.814 11.742 1.00 0.00 H new HETATM 0 HD1 HYP A 2 6.448 3.664 11.942 1.00 0.00 H new HETATM 0 HB3 HYP A 2 7.542 0.960 9.576 1.00 0.00 H new HETATM 0 HB2 HYP A 2 5.819 1.274 9.511 1.00 0.00 H new HETATM 0 HA HYP A 2 5.723 -1.061 9.998 1.00 0.00 H new ATOM 25 N SER A 3 7.562 -2.585 10.822 1.00 0.00 N ATOM 26 CA SER A 3 8.789 -3.431 10.967 1.00 0.00 C ATOM 27 C SER A 3 9.091 -4.150 9.643 1.00 0.00 C ATOM 28 O SER A 3 9.949 -3.731 8.890 1.00 0.00 O ATOM 29 CB SER A 3 8.464 -4.430 12.091 1.00 0.00 C ATOM 30 OG SER A 3 7.928 -3.722 13.201 1.00 0.00 O ATOM 0 H SER A 3 6.692 -3.106 10.714 1.00 0.00 H new ATOM 0 HA SER A 3 9.675 -2.844 11.209 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.749 -5.174 11.738 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.364 -4.969 12.387 1.00 0.00 H new ATOM 0 HG SER A 3 7.717 -4.353 13.921 1.00 0.00 H new ATOM 36 N PHE A 4 8.385 -5.215 9.336 1.00 0.00 N ATOM 37 CA PHE A 4 8.636 -5.933 8.050 1.00 0.00 C ATOM 38 C PHE A 4 7.554 -5.543 7.042 1.00 0.00 C ATOM 39 O PHE A 4 6.453 -6.055 7.072 1.00 0.00 O ATOM 40 CB PHE A 4 8.550 -7.431 8.381 1.00 0.00 C ATOM 41 CG PHE A 4 9.538 -7.795 9.472 1.00 0.00 C ATOM 42 CD1 PHE A 4 10.846 -7.290 9.444 1.00 0.00 C ATOM 43 CD2 PHE A 4 9.143 -8.646 10.512 1.00 0.00 C ATOM 44 CE1 PHE A 4 11.752 -7.637 10.453 1.00 0.00 C ATOM 45 CE2 PHE A 4 10.051 -8.993 11.520 1.00 0.00 C ATOM 46 CZ PHE A 4 11.355 -8.487 11.492 1.00 0.00 C ATOM 0 H PHE A 4 7.650 -5.614 9.920 1.00 0.00 H new ATOM 0 HA PHE A 4 9.605 -5.684 7.616 1.00 0.00 H new ATOM 0 HB2 PHE A 4 7.538 -7.681 8.701 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.755 -8.019 7.486 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.154 -6.633 8.644 1.00 0.00 H new ATOM 0 HD2 PHE A 4 8.136 -9.035 10.537 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.759 -7.248 10.430 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.745 -9.651 12.319 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.055 -8.752 12.271 1.00 0.00 H new ATOM 56 N CYS A 5 7.846 -4.621 6.168 1.00 0.00 N ATOM 57 CA CYS A 5 6.819 -4.181 5.177 1.00 0.00 C ATOM 58 C CYS A 5 7.385 -4.198 3.754 1.00 0.00 C ATOM 59 O CYS A 5 8.581 -4.086 3.541 1.00 0.00 O ATOM 60 CB CYS A 5 6.439 -2.751 5.605 1.00 0.00 C ATOM 61 SG CYS A 5 6.908 -1.566 4.307 1.00 0.00 S ATOM 0 H CYS A 5 8.749 -4.152 6.095 1.00 0.00 H new ATOM 0 HA CYS A 5 5.955 -4.845 5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.367 -2.692 5.792 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.940 -2.497 6.539 1.00 0.00 H new ATOM 66 N LYS A 6 6.523 -4.312 2.780 1.00 0.00 N ATOM 67 CA LYS A 6 6.974 -4.309 1.368 1.00 0.00 C ATOM 68 C LYS A 6 6.695 -2.927 0.757 1.00 0.00 C ATOM 69 O LYS A 6 5.832 -2.197 1.219 1.00 0.00 O ATOM 70 CB LYS A 6 6.145 -5.389 0.667 1.00 0.00 C ATOM 71 CG LYS A 6 6.871 -6.739 0.742 1.00 0.00 C ATOM 72 CD LYS A 6 6.318 -7.564 1.914 1.00 0.00 C ATOM 73 CE LYS A 6 5.959 -8.980 1.439 1.00 0.00 C ATOM 74 NZ LYS A 6 7.262 -9.696 1.286 1.00 0.00 N ATOM 0 H LYS A 6 5.516 -4.408 2.909 1.00 0.00 H new ATOM 0 HA LYS A 6 8.041 -4.509 1.267 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.164 -5.468 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.979 -5.113 -0.374 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.740 -7.285 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.942 -6.580 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.058 -7.617 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.436 -7.076 2.328 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.317 -9.485 2.161 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.415 -8.950 0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.329 -10.095 0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.045 -9.029 1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.321 -10.464 1.985 1.00 0.00 H new ATOM 88 N ALA A 7 7.427 -2.570 -0.262 1.00 0.00 N ATOM 89 CA ALA A 7 7.232 -1.234 -0.907 1.00 0.00 C ATOM 90 C ALA A 7 6.000 -1.239 -1.827 1.00 0.00 C ATOM 91 O ALA A 7 5.135 -2.091 -1.725 1.00 0.00 O ATOM 92 CB ALA A 7 8.511 -0.988 -1.714 1.00 0.00 C ATOM 0 H ALA A 7 8.157 -3.147 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 7 7.058 -0.451 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.444 -0.024 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.370 -0.988 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.631 -1.777 -2.456 1.00 0.00 H new ATOM 98 N ASP A 8 5.918 -0.287 -2.717 1.00 0.00 N ATOM 99 CA ASP A 8 4.749 -0.221 -3.643 1.00 0.00 C ATOM 100 C ASP A 8 4.900 -1.260 -4.756 1.00 0.00 C ATOM 101 O ASP A 8 5.942 -1.872 -4.906 1.00 0.00 O ATOM 102 CB ASP A 8 4.746 1.207 -4.213 1.00 0.00 C ATOM 103 CG ASP A 8 5.936 1.393 -5.157 1.00 0.00 C ATOM 104 OD1 ASP A 8 7.012 1.689 -4.670 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.749 1.235 -6.352 1.00 0.00 O ATOM 0 H ASP A 8 6.612 0.450 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 8 3.811 -0.440 -3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.814 1.393 -4.747 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.798 1.932 -3.401 1.00 0.00 H new ATOM 110 N GLU A 9 3.849 -1.486 -5.505 1.00 0.00 N ATOM 111 CA GLU A 9 3.863 -2.505 -6.612 1.00 0.00 C ATOM 112 C GLU A 9 3.916 -3.935 -6.048 1.00 0.00 C ATOM 113 O GLU A 9 3.286 -4.828 -6.568 1.00 0.00 O ATOM 114 CB GLU A 9 5.103 -2.211 -7.473 1.00 0.00 C ATOM 115 CG GLU A 9 4.781 -2.506 -8.943 1.00 0.00 C ATOM 116 CD GLU A 9 6.072 -2.754 -9.716 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.598 -3.850 -9.626 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.512 -1.848 -10.397 1.00 0.00 O ATOM 0 H GLU A 9 2.960 -0.998 -5.396 1.00 0.00 H new ATOM 0 HA GLU A 9 2.952 -2.438 -7.207 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.402 -1.169 -7.356 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.943 -2.823 -7.143 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.131 -3.378 -9.014 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.239 -1.668 -9.381 1.00 0.00 H new ATOM 125 N LYS A 10 4.638 -4.153 -4.981 1.00 0.00 N ATOM 126 CA LYS A 10 4.731 -5.515 -4.372 1.00 0.00 C ATOM 127 C LYS A 10 3.324 -6.067 -4.113 1.00 0.00 C ATOM 128 O LYS A 10 2.641 -5.620 -3.216 1.00 0.00 O ATOM 129 CB LYS A 10 5.479 -5.303 -3.050 1.00 0.00 C ATOM 130 CG LYS A 10 6.900 -4.780 -3.321 1.00 0.00 C ATOM 131 CD LYS A 10 7.739 -5.876 -3.988 1.00 0.00 C ATOM 132 CE LYS A 10 8.496 -5.290 -5.192 1.00 0.00 C ATOM 133 NZ LYS A 10 9.944 -5.382 -4.839 1.00 0.00 N ATOM 0 H LYS A 10 5.176 -3.434 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 10 5.241 -6.229 -5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.935 -4.594 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.528 -6.241 -2.497 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.857 -3.901 -3.963 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.367 -4.470 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.445 -6.294 -3.271 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.095 -6.693 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.278 -5.849 -6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.202 -4.256 -5.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.516 -4.999 -5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.126 -4.834 -3.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.200 -6.377 -4.679 1.00 0.00 H new HETATM 147 N HYP A 11 2.931 -7.021 -4.910 1.00 0.00 N HETATM 148 CA HYP A 11 1.586 -7.613 -4.761 1.00 0.00 C HETATM 149 C HYP A 11 1.537 -8.510 -3.527 1.00 0.00 C HETATM 150 O HYP A 11 2.433 -9.284 -3.266 1.00 0.00 O HETATM 151 CB HYP A 11 1.390 -8.403 -6.043 1.00 0.00 C HETATM 152 CG HYP A 11 2.762 -8.703 -6.557 1.00 0.00 C HETATM 153 CD HYP A 11 3.686 -7.635 -6.007 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.778 -8.708 -7.989 1.00 0.00 O HETATM 0 HD23 HYP A 11 3.943 -6.901 -6.771 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.622 -8.066 -5.652 1.00 0.00 H new HETATM 0 HG HYP A 11 3.087 -9.692 -6.235 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.685 -8.904 -8.305 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.835 -9.322 -5.854 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.818 -7.829 -6.771 1.00 0.00 H new HETATM 0 HA HYP A 11 0.800 -6.871 -4.618 1.00 0.00 H new ATOM 162 N CYS A 12 0.489 -8.390 -2.767 1.00 0.00 N ATOM 163 CA CYS A 12 0.346 -9.215 -1.532 1.00 0.00 C ATOM 164 C CYS A 12 -1.142 -9.345 -1.171 1.00 0.00 C ATOM 165 O CYS A 12 -1.971 -8.624 -1.697 1.00 0.00 O ATOM 166 CB CYS A 12 1.136 -8.451 -0.458 1.00 0.00 C ATOM 167 SG CYS A 12 0.010 -7.585 0.667 1.00 0.00 S ATOM 0 H CYS A 12 -0.284 -7.750 -2.947 1.00 0.00 H new ATOM 0 HA CYS A 12 0.723 -10.231 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.759 -9.145 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.806 -7.735 -0.933 1.00 0.00 H new ATOM 172 N GLU A 13 -1.492 -10.264 -0.302 1.00 0.00 N ATOM 173 CA GLU A 13 -2.930 -10.452 0.061 1.00 0.00 C ATOM 174 C GLU A 13 -3.455 -9.306 0.936 1.00 0.00 C ATOM 175 O GLU A 13 -4.491 -8.734 0.657 1.00 0.00 O ATOM 176 CB GLU A 13 -2.976 -11.774 0.838 1.00 0.00 C ATOM 177 CG GLU A 13 -2.501 -12.934 -0.050 1.00 0.00 C ATOM 178 CD GLU A 13 -3.032 -14.253 0.507 1.00 0.00 C ATOM 179 OE1 GLU A 13 -2.613 -14.621 1.590 1.00 0.00 O ATOM 180 OE2 GLU A 13 -3.842 -14.872 -0.154 1.00 0.00 O ATOM 0 H GLU A 13 -0.842 -10.892 0.171 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.559 -10.464 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.345 -11.704 1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.992 -11.965 1.184 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.852 -12.791 -1.072 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.412 -12.955 -0.087 1.00 0.00 H new ATOM 187 N TYR A 14 -2.778 -8.990 2.011 1.00 0.00 N ATOM 188 CA TYR A 14 -3.289 -7.907 2.916 1.00 0.00 C ATOM 189 C TYR A 14 -2.317 -6.735 3.013 1.00 0.00 C ATOM 190 O TYR A 14 -1.122 -6.910 3.163 1.00 0.00 O ATOM 191 CB TYR A 14 -3.453 -8.582 4.286 1.00 0.00 C ATOM 192 CG TYR A 14 -4.592 -9.570 4.218 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.413 -10.794 3.564 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.826 -9.261 4.797 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.463 -11.708 3.483 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.883 -10.177 4.715 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.701 -11.401 4.059 1.00 0.00 C ATOM 198 OH TYR A 14 -7.741 -12.306 3.980 1.00 0.00 O ATOM 0 H TYR A 14 -1.903 -9.427 2.302 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.221 -7.487 2.539 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.531 -9.090 4.567 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.651 -7.833 5.053 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.458 -11.032 3.120 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.964 -8.319 5.306 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.321 -12.651 2.977 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.839 -9.939 5.158 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.529 -11.939 4.431 1.00 0.00 H new ATOM 208 N HIS A 15 -2.839 -5.534 2.955 1.00 0.00 N ATOM 209 CA HIS A 15 -1.958 -4.311 3.071 1.00 0.00 C ATOM 210 C HIS A 15 -1.153 -4.392 4.363 1.00 0.00 C ATOM 211 O HIS A 15 -0.069 -3.851 4.444 1.00 0.00 O ATOM 212 CB HIS A 15 -2.835 -3.029 3.103 1.00 0.00 C ATOM 213 CG HIS A 15 -4.273 -3.309 2.750 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.180 -3.734 3.705 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.968 -3.289 1.557 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.346 -3.962 3.090 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.276 -3.708 1.781 1.00 0.00 N ATOM 0 H HIS A 15 -3.833 -5.340 2.833 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.287 -4.271 2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.788 -2.584 4.097 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.428 -2.296 2.406 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.993 -3.852 4.701 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.561 -2.995 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.237 -4.310 3.592 1.00 0.00 H new ATOM 225 N ALA A 16 -1.680 -5.058 5.371 1.00 0.00 N ATOM 226 CA ALA A 16 -0.950 -5.191 6.675 1.00 0.00 C ATOM 227 C ALA A 16 0.552 -5.461 6.448 1.00 0.00 C ATOM 228 O ALA A 16 1.396 -4.866 7.094 1.00 0.00 O ATOM 229 CB ALA A 16 -1.600 -6.381 7.381 1.00 0.00 C ATOM 0 H ALA A 16 -2.590 -5.517 5.343 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.015 -4.275 7.262 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.117 -6.540 8.345 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.660 -6.178 7.535 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.487 -7.274 6.767 1.00 0.00 H new ATOM 235 N ASP A 17 0.887 -6.340 5.530 1.00 0.00 N ATOM 236 CA ASP A 17 2.334 -6.640 5.253 1.00 0.00 C ATOM 237 C ASP A 17 2.863 -5.716 4.142 1.00 0.00 C ATOM 238 O ASP A 17 3.630 -6.119 3.282 1.00 0.00 O ATOM 239 CB ASP A 17 2.358 -8.104 4.795 1.00 0.00 C ATOM 240 CG ASP A 17 3.545 -8.817 5.435 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.467 -9.106 6.620 1.00 0.00 O ATOM 242 OD2 ASP A 17 4.511 -9.068 4.736 1.00 0.00 O ATOM 0 H ASP A 17 0.222 -6.863 4.960 1.00 0.00 H new ATOM 0 HA ASP A 17 2.964 -6.479 6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.428 -8.599 5.075 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.432 -8.155 3.709 1.00 0.00 H new ATOM 247 N CYS A 18 2.452 -4.476 4.149 1.00 0.00 N ATOM 248 CA CYS A 18 2.906 -3.513 3.103 1.00 0.00 C ATOM 249 C CYS A 18 2.864 -2.093 3.660 1.00 0.00 C ATOM 250 O CYS A 18 2.086 -1.793 4.543 1.00 0.00 O ATOM 251 CB CYS A 18 1.900 -3.674 1.969 1.00 0.00 C ATOM 252 SG CYS A 18 2.425 -2.686 0.541 1.00 0.00 S ATOM 0 H CYS A 18 1.814 -4.085 4.842 1.00 0.00 H new ATOM 0 HA CYS A 18 3.928 -3.698 2.771 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.820 -4.724 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.911 -3.356 2.299 1.00 0.00 H new ATOM 257 N CYS A 19 3.683 -1.206 3.154 1.00 0.00 N ATOM 258 CA CYS A 19 3.665 0.200 3.677 1.00 0.00 C ATOM 259 C CYS A 19 2.653 1.055 2.903 1.00 0.00 C ATOM 260 O CYS A 19 2.665 2.266 2.984 1.00 0.00 O ATOM 261 CB CYS A 19 5.097 0.727 3.499 1.00 0.00 C ATOM 262 SG CYS A 19 6.111 0.192 4.907 1.00 0.00 S ATOM 0 H CYS A 19 4.357 -1.388 2.410 1.00 0.00 H new ATOM 0 HA CYS A 19 3.358 0.240 4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.521 0.353 2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.091 1.815 3.433 1.00 0.00 H new ATOM 267 N ASN A 20 1.763 0.431 2.165 1.00 0.00 N ATOM 268 CA ASN A 20 0.739 1.202 1.397 1.00 0.00 C ATOM 269 C ASN A 20 -0.583 0.420 1.406 1.00 0.00 C ATOM 270 O ASN A 20 -1.152 0.184 2.450 1.00 0.00 O ATOM 271 CB ASN A 20 1.293 1.332 -0.034 1.00 0.00 C ATOM 272 CG ASN A 20 2.730 1.839 -0.004 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.694 0.990 0.196 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.976 3.013 -0.173 1.00 0.00 N flip ATOM 0 H ASN A 20 1.704 -0.582 2.063 1.00 0.00 H new ATOM 0 HA ASN A 20 0.546 2.186 1.825 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.252 0.365 -0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.671 2.017 -0.611 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.217 3.676 -0.330 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.942 3.339 -0.159 1.00 0.00 H new ATOM 281 N CYS A 21 -1.065 -0.004 0.266 1.00 0.00 N ATOM 282 CA CYS A 21 -2.337 -0.783 0.235 1.00 0.00 C ATOM 283 C CYS A 21 -2.218 -1.941 -0.764 1.00 0.00 C ATOM 284 O CYS A 21 -2.043 -1.728 -1.948 1.00 0.00 O ATOM 285 CB CYS A 21 -3.408 0.210 -0.219 1.00 0.00 C ATOM 286 SG CYS A 21 -4.931 -0.073 0.724 1.00 0.00 S ATOM 0 H CYS A 21 -0.632 0.156 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.577 -1.219 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.059 1.232 -0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.600 0.092 -1.285 1.00 0.00 H new ATOM 291 N CYS A 22 -2.328 -3.161 -0.303 1.00 0.00 N ATOM 292 CA CYS A 22 -2.242 -4.321 -1.244 1.00 0.00 C ATOM 293 C CYS A 22 -3.585 -4.465 -1.944 1.00 0.00 C ATOM 294 O CYS A 22 -4.561 -4.888 -1.349 1.00 0.00 O ATOM 295 CB CYS A 22 -1.966 -5.556 -0.380 1.00 0.00 C ATOM 296 SG CYS A 22 -0.183 -5.740 -0.132 1.00 0.00 S ATOM 0 H CYS A 22 -2.473 -3.404 0.677 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.463 -4.193 -1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.469 -5.458 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.370 -6.446 -0.862 1.00 0.00 H new ATOM 301 N LEU A 23 -3.653 -4.093 -3.188 1.00 0.00 N ATOM 302 CA LEU A 23 -4.948 -4.187 -3.920 1.00 0.00 C ATOM 303 C LEU A 23 -4.944 -5.410 -4.845 1.00 0.00 C ATOM 304 O LEU A 23 -4.075 -6.254 -4.731 1.00 0.00 O ATOM 305 CB LEU A 23 -5.043 -2.877 -4.704 1.00 0.00 C ATOM 306 CG LEU A 23 -6.433 -2.269 -4.513 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.449 -1.410 -3.249 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.782 -1.395 -5.720 1.00 0.00 C ATOM 0 H LEU A 23 -2.871 -3.728 -3.732 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.805 -4.316 -3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.279 -2.179 -4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.856 -3.060 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.165 -3.071 -4.419 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.441 -0.978 -3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.203 -2.028 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.714 -0.610 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.773 -0.963 -5.582 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.047 -0.595 -5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.775 -2.004 -6.624 1.00 0.00 H new ATOM 320 N SER A 24 -5.919 -5.500 -5.737 1.00 0.00 N ATOM 321 CA SER A 24 -6.043 -6.662 -6.698 1.00 0.00 C ATOM 322 C SER A 24 -4.768 -7.512 -6.769 1.00 0.00 C ATOM 323 O SER A 24 -4.792 -8.697 -6.486 1.00 0.00 O ATOM 324 CB SER A 24 -6.334 -6.018 -8.057 1.00 0.00 C ATOM 325 OG SER A 24 -7.737 -5.801 -8.173 1.00 0.00 O ATOM 0 H SER A 24 -6.652 -4.798 -5.841 1.00 0.00 H new ATOM 0 HA SER A 24 -6.826 -7.349 -6.375 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.797 -5.074 -8.149 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.984 -6.663 -8.863 1.00 0.00 H new ATOM 0 HG SER A 24 -7.933 -5.387 -9.039 1.00 0.00 H new ATOM 331 N GLY A 25 -3.665 -6.923 -7.134 1.00 0.00 N ATOM 332 CA GLY A 25 -2.398 -7.702 -7.211 1.00 0.00 C ATOM 333 C GLY A 25 -1.202 -6.752 -7.190 1.00 0.00 C ATOM 334 O GLY A 25 -0.356 -6.816 -8.059 1.00 0.00 O ATOM 0 H GLY A 25 -3.585 -5.937 -7.382 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.336 -8.397 -6.373 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.383 -8.300 -8.122 1.00 0.00 H new ATOM 338 N ILE A 26 -1.114 -5.880 -6.206 1.00 0.00 N ATOM 339 CA ILE A 26 0.051 -4.934 -6.142 1.00 0.00 C ATOM 340 C ILE A 26 -0.048 -4.014 -4.907 1.00 0.00 C ATOM 341 O ILE A 26 -1.123 -3.647 -4.465 1.00 0.00 O ATOM 342 CB ILE A 26 -0.025 -4.123 -7.457 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.173 -4.466 -8.345 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.013 -2.619 -7.181 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.792 -4.285 -9.813 1.00 0.00 C ATOM 0 H ILE A 26 -1.793 -5.784 -5.451 1.00 0.00 H new ATOM 0 HA ILE A 26 1.001 -5.459 -6.043 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.958 -4.384 -7.957 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.018 -3.824 -8.097 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.489 -5.493 -8.165 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.067 -2.076 -8.124 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.870 -2.356 -6.561 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.907 -2.352 -6.661 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.647 -4.530 -10.444 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.040 -4.946 -10.057 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.497 -3.250 -9.987 1.00 0.00 H new ATOM 357 N CYS A 27 1.080 -3.628 -4.367 1.00 0.00 N ATOM 358 CA CYS A 27 1.082 -2.710 -3.187 1.00 0.00 C ATOM 359 C CYS A 27 0.923 -1.276 -3.689 1.00 0.00 C ATOM 360 O CYS A 27 1.859 -0.676 -4.167 1.00 0.00 O ATOM 361 CB CYS A 27 2.436 -2.895 -2.493 1.00 0.00 C ATOM 362 SG CYS A 27 2.224 -3.945 -1.025 1.00 0.00 S ATOM 0 H CYS A 27 2.004 -3.910 -4.694 1.00 0.00 H new ATOM 0 HA CYS A 27 0.269 -2.923 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.150 -3.351 -3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.845 -1.926 -2.205 1.00 0.00 H new ATOM 367 N ALA A 28 -0.257 -0.729 -3.608 1.00 0.00 N ATOM 368 CA ALA A 28 -0.466 0.662 -4.118 1.00 0.00 C ATOM 369 C ALA A 28 -0.790 1.637 -2.985 1.00 0.00 C ATOM 370 O ALA A 28 -1.424 1.273 -2.009 1.00 0.00 O ATOM 371 CB ALA A 28 -1.652 0.556 -5.075 1.00 0.00 C ATOM 0 H ALA A 28 -1.084 -1.178 -3.214 1.00 0.00 H new ATOM 0 HA ALA A 28 0.433 1.045 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.870 1.538 -5.494 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.408 -0.136 -5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.525 0.190 -4.534 1.00 0.00 H new HETATM 377 N HYP A 29 -0.352 2.863 -3.155 1.00 0.00 N HETATM 378 CA HYP A 29 -0.623 3.906 -2.145 1.00 0.00 C HETATM 379 C HYP A 29 -2.082 4.368 -2.264 1.00 0.00 C HETATM 380 O HYP A 29 -2.462 4.996 -3.238 1.00 0.00 O HETATM 381 CB HYP A 29 0.329 5.034 -2.529 1.00 0.00 C HETATM 382 CG HYP A 29 0.585 4.861 -3.996 1.00 0.00 C HETATM 383 CD HYP A 29 0.430 3.383 -4.288 1.00 0.00 C HETATM 384 OD1 HYP A 29 -0.318 5.650 -4.783 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.399 2.889 -4.361 1.00 0.00 H new HETATM 0 HD22 HYP A 29 -0.084 3.217 -5.235 1.00 0.00 H new HETATM 0 HG HYP A 29 1.585 5.205 -4.259 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -1.222 5.580 -4.412 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -0.113 6.008 -2.320 1.00 0.00 H new HETATM 0 HB2 HYP A 29 1.256 4.976 -1.959 1.00 0.00 H new HETATM 0 HA HYP A 29 -0.478 3.567 -1.119 1.00 0.00 H new ATOM 392 N SER A 30 -2.902 4.056 -1.298 1.00 0.00 N ATOM 393 CA SER A 30 -4.334 4.475 -1.357 1.00 0.00 C ATOM 394 C SER A 30 -4.872 4.660 0.072 1.00 0.00 C ATOM 395 O SER A 30 -4.123 4.602 1.032 1.00 0.00 O ATOM 396 CB SER A 30 -5.057 3.325 -2.071 1.00 0.00 C ATOM 397 OG SER A 30 -4.891 3.442 -3.488 1.00 0.00 O ATOM 0 H SER A 30 -2.642 3.526 -0.466 1.00 0.00 H new ATOM 0 HA SER A 30 -4.478 5.420 -1.880 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.662 2.369 -1.729 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.117 3.340 -1.819 1.00 0.00 H new ATOM 0 HG SER A 30 -4.171 4.078 -3.682 1.00 0.00 H new ATOM 403 N THR A 31 -6.150 4.889 0.222 1.00 0.00 N ATOM 404 CA THR A 31 -6.717 5.086 1.585 1.00 0.00 C ATOM 405 C THR A 31 -7.715 3.964 1.922 1.00 0.00 C ATOM 406 O THR A 31 -7.636 2.868 1.397 1.00 0.00 O ATOM 407 CB THR A 31 -7.411 6.462 1.520 1.00 0.00 C ATOM 408 OG1 THR A 31 -7.859 6.826 2.817 1.00 0.00 O ATOM 409 CG2 THR A 31 -8.614 6.415 0.565 1.00 0.00 C ATOM 0 H THR A 31 -6.824 4.948 -0.541 1.00 0.00 H new ATOM 0 HA THR A 31 -5.958 5.053 2.366 1.00 0.00 H new ATOM 0 HB THR A 31 -6.696 7.197 1.151 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.214 7.739 2.796 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.091 7.395 0.532 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.275 6.143 -0.434 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.331 5.674 0.919 1.00 0.00 H new ATOM 417 N ASN A 32 -8.659 4.240 2.781 1.00 0.00 N ATOM 418 CA ASN A 32 -9.679 3.219 3.158 1.00 0.00 C ATOM 419 C ASN A 32 -11.005 3.576 2.492 1.00 0.00 C ATOM 420 O ASN A 32 -11.730 4.435 2.953 1.00 0.00 O ATOM 421 CB ASN A 32 -9.800 3.302 4.679 1.00 0.00 C ATOM 422 CG ASN A 32 -8.819 2.325 5.337 1.00 0.00 C ATOM 423 OD1 ASN A 32 -8.571 1.249 4.827 1.00 0.00 O ATOM 424 ND2 ASN A 32 -8.249 2.656 6.456 1.00 0.00 N ATOM 0 H ASN A 32 -8.768 5.142 3.244 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.406 2.213 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -9.593 4.319 5.014 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.820 3.067 4.984 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.595 2.014 6.905 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -8.455 3.558 6.886 1.00 0.00 H new ATOM 431 N TRP A 33 -11.316 2.927 1.406 1.00 0.00 N ATOM 432 CA TRP A 33 -12.598 3.224 0.685 1.00 0.00 C ATOM 433 C TRP A 33 -13.399 1.930 0.479 1.00 0.00 C ATOM 434 O TRP A 33 -14.576 1.869 0.787 1.00 0.00 O ATOM 435 CB TRP A 33 -12.225 3.896 -0.663 1.00 0.00 C ATOM 436 CG TRP A 33 -11.012 3.273 -1.310 1.00 0.00 C ATOM 437 CD1 TRP A 33 -9.755 3.285 -0.810 1.00 0.00 C ATOM 438 CD2 TRP A 33 -10.927 2.587 -2.591 1.00 0.00 C ATOM 439 NE1 TRP A 33 -8.912 2.619 -1.684 1.00 0.00 N ATOM 440 CE2 TRP A 33 -9.589 2.171 -2.799 1.00 0.00 C ATOM 441 CE3 TRP A 33 -11.874 2.270 -3.579 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -9.207 1.469 -3.946 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -11.499 1.566 -4.737 1.00 0.00 C ATOM 444 CH2 TRP A 33 -10.163 1.168 -4.921 1.00 0.00 C ATOM 0 H TRP A 33 -10.740 2.201 0.980 1.00 0.00 H new ATOM 0 HA TRP A 33 -13.232 3.896 1.263 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -13.072 3.826 -1.346 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -12.038 4.957 -0.496 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.456 3.741 0.122 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -7.915 2.477 -1.523 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -12.903 2.571 -3.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.180 1.161 -4.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -12.239 1.330 -5.487 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -9.876 0.631 -5.813 1.00 0.00 H new ATOM 455 N ILE A 34 -12.771 0.897 -0.013 1.00 0.00 N ATOM 456 CA ILE A 34 -13.492 -0.403 -0.205 1.00 0.00 C ATOM 457 C ILE A 34 -12.856 -1.494 0.673 1.00 0.00 C ATOM 458 O ILE A 34 -13.534 -2.393 1.138 1.00 0.00 O ATOM 459 CB ILE A 34 -13.361 -0.757 -1.695 1.00 0.00 C ATOM 460 CG1 ILE A 34 -11.883 -0.865 -2.092 1.00 0.00 C ATOM 461 CG2 ILE A 34 -14.045 0.315 -2.547 1.00 0.00 C ATOM 462 CD1 ILE A 34 -11.779 -1.479 -3.487 1.00 0.00 C ATOM 0 H ILE A 34 -11.790 0.893 -0.292 1.00 0.00 H new ATOM 0 HA ILE A 34 -14.540 -0.326 0.084 1.00 0.00 H new ATOM 0 HB ILE A 34 -13.843 -1.719 -1.867 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.418 0.121 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.345 -1.480 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.948 0.058 -3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -15.101 0.371 -2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.573 1.281 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.730 -1.557 -3.773 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -12.229 -2.472 -3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -12.304 -0.846 -4.203 1.00 0.00 H new ATOM 474 N LEU A 35 -11.568 -1.413 0.910 1.00 0.00 N ATOM 475 CA LEU A 35 -10.891 -2.430 1.767 1.00 0.00 C ATOM 476 C LEU A 35 -10.845 -1.928 3.216 1.00 0.00 C ATOM 477 O LEU A 35 -10.077 -1.035 3.532 1.00 0.00 O ATOM 478 CB LEU A 35 -9.473 -2.562 1.201 1.00 0.00 C ATOM 479 CG LEU A 35 -9.531 -2.931 -0.284 1.00 0.00 C ATOM 480 CD1 LEU A 35 -8.926 -1.798 -1.113 1.00 0.00 C ATOM 481 CD2 LEU A 35 -8.731 -4.211 -0.527 1.00 0.00 C ATOM 0 H LEU A 35 -10.957 -0.683 0.544 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.412 -3.388 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.933 -1.624 1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.923 -3.325 1.752 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.569 -3.088 -0.575 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.967 -2.059 -2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.491 -0.881 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.888 -1.644 -0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.774 -4.472 -1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.693 -4.053 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.155 -5.023 0.064 1.00 0.00 H new ATOM 493 N PRO A 36 -11.676 -2.506 4.054 1.00 0.00 N ATOM 494 CA PRO A 36 -11.729 -2.088 5.480 1.00 0.00 C ATOM 495 C PRO A 36 -10.487 -2.574 6.247 1.00 0.00 C ATOM 496 O PRO A 36 -10.566 -3.470 7.071 1.00 0.00 O ATOM 497 CB PRO A 36 -12.995 -2.767 6.007 1.00 0.00 C ATOM 498 CG PRO A 36 -13.210 -3.943 5.108 1.00 0.00 C ATOM 499 CD PRO A 36 -12.633 -3.586 3.763 1.00 0.00 C ATOM 0 HA PRO A 36 -11.745 -1.005 5.601 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.872 -3.081 7.044 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.847 -2.088 5.979 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.723 -4.831 5.512 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.272 -4.173 5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.139 -4.442 3.302 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.409 -3.255 3.072 1.00 0.00 H new ATOM 507 N GLY A 37 -9.347 -1.987 5.988 1.00 0.00 N ATOM 508 CA GLY A 37 -8.108 -2.415 6.712 1.00 0.00 C ATOM 509 C GLY A 37 -6.840 -1.983 5.961 1.00 0.00 C ATOM 510 O GLY A 37 -5.853 -2.692 5.963 1.00 0.00 O ATOM 0 H GLY A 37 -9.218 -1.235 5.311 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.103 -1.985 7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.111 -3.499 6.831 1.00 0.00 H new ATOM 514 N CYS A 38 -6.830 -0.827 5.341 1.00 0.00 N ATOM 515 CA CYS A 38 -5.594 -0.383 4.628 1.00 0.00 C ATOM 516 C CYS A 38 -4.716 0.398 5.608 1.00 0.00 C ATOM 517 O CYS A 38 -4.750 1.615 5.658 1.00 0.00 O ATOM 518 CB CYS A 38 -6.067 0.512 3.475 1.00 0.00 C ATOM 519 SG CYS A 38 -4.651 0.963 2.436 1.00 0.00 S ATOM 0 H CYS A 38 -7.616 -0.179 5.299 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.006 -1.217 4.245 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.816 -0.010 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.542 1.410 3.870 1.00 0.00 H new ATOM 524 N SER A 39 -3.951 -0.297 6.408 1.00 0.00 N ATOM 525 CA SER A 39 -3.079 0.385 7.411 1.00 0.00 C ATOM 526 C SER A 39 -1.863 1.018 6.722 1.00 0.00 C ATOM 527 O SER A 39 -0.924 0.341 6.347 1.00 0.00 O ATOM 528 CB SER A 39 -2.634 -0.713 8.391 1.00 0.00 C ATOM 529 OG SER A 39 -3.341 -1.930 8.126 1.00 0.00 O ATOM 0 H SER A 39 -3.892 -1.315 6.410 1.00 0.00 H new ATOM 0 HA SER A 39 -3.607 1.189 7.923 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.561 -0.880 8.298 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.819 -0.392 9.416 1.00 0.00 H new ATOM 0 HG SER A 39 -3.048 -2.622 8.755 1.00 0.00 H new ATOM 535 N THR A 40 -1.875 2.315 6.559 1.00 0.00 N ATOM 536 CA THR A 40 -0.722 3.008 5.905 1.00 0.00 C ATOM 537 C THR A 40 -0.607 4.458 6.419 1.00 0.00 C ATOM 538 O THR A 40 0.468 4.910 6.766 1.00 0.00 O ATOM 539 CB THR A 40 -1.016 2.945 4.391 1.00 0.00 C ATOM 540 OG1 THR A 40 -0.014 3.654 3.671 1.00 0.00 O ATOM 541 CG2 THR A 40 -2.388 3.561 4.086 1.00 0.00 C ATOM 0 H THR A 40 -2.636 2.928 6.851 1.00 0.00 H new ATOM 0 HA THR A 40 0.235 2.538 6.132 1.00 0.00 H new ATOM 0 HB THR A 40 -1.017 1.899 4.084 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.401 4.023 2.849 1.00 0.00 H new ATOM 0 HG21 THR A 40 -2.580 3.509 3.014 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.161 3.010 4.621 1.00 0.00 H new ATOM 0 HG23 THR A 40 -2.398 4.603 4.406 1.00 0.00 H new ATOM 549 N SER A 41 -1.702 5.182 6.489 1.00 0.00 N ATOM 550 CA SER A 41 -1.652 6.591 6.995 1.00 0.00 C ATOM 551 C SER A 41 -3.073 7.086 7.303 1.00 0.00 C ATOM 552 O SER A 41 -4.044 6.397 7.054 1.00 0.00 O ATOM 553 CB SER A 41 -1.021 7.414 5.866 1.00 0.00 C ATOM 554 OG SER A 41 -0.201 8.437 6.426 1.00 0.00 O ATOM 0 H SER A 41 -2.629 4.856 6.217 1.00 0.00 H new ATOM 0 HA SER A 41 -1.075 6.677 7.916 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.426 6.769 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.800 7.856 5.245 1.00 0.00 H new ATOM 0 HG SER A 41 0.204 8.963 5.705 1.00 0.00 H new ATOM 560 N SER A 42 -3.201 8.271 7.841 1.00 0.00 N ATOM 561 CA SER A 42 -4.561 8.803 8.164 1.00 0.00 C ATOM 562 C SER A 42 -4.743 10.197 7.550 1.00 0.00 C ATOM 563 O SER A 42 -3.807 10.974 7.474 1.00 0.00 O ATOM 564 CB SER A 42 -4.606 8.878 9.692 1.00 0.00 C ATOM 565 OG SER A 42 -5.757 8.188 10.172 1.00 0.00 O ATOM 0 H SER A 42 -2.426 8.893 8.071 1.00 0.00 H new ATOM 0 HA SER A 42 -5.357 8.174 7.765 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.703 8.437 10.114 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.633 9.919 10.014 1.00 0.00 H new ATOM 0 HG SER A 42 -5.783 8.236 11.150 1.00 0.00 H new ATOM 571 N PHE A 43 -5.936 10.514 7.115 1.00 0.00 N ATOM 572 CA PHE A 43 -6.187 11.860 6.502 1.00 0.00 C ATOM 573 C PHE A 43 -7.302 12.624 7.247 1.00 0.00 C ATOM 574 O PHE A 43 -7.392 13.836 7.145 1.00 0.00 O ATOM 575 CB PHE A 43 -6.593 11.582 5.048 1.00 0.00 C ATOM 576 CG PHE A 43 -7.914 10.841 5.008 1.00 0.00 C ATOM 577 CD1 PHE A 43 -9.118 11.550 5.107 1.00 0.00 C ATOM 578 CD2 PHE A 43 -7.932 9.450 4.868 1.00 0.00 C ATOM 579 CE1 PHE A 43 -10.341 10.865 5.069 1.00 0.00 C ATOM 580 CE2 PHE A 43 -9.152 8.763 4.829 1.00 0.00 C ATOM 581 CZ PHE A 43 -10.356 9.471 4.928 1.00 0.00 C ATOM 0 H PHE A 43 -6.750 9.900 7.157 1.00 0.00 H new ATOM 0 HA PHE A 43 -5.300 12.491 6.562 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.677 12.521 4.500 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.821 10.992 4.553 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.104 12.625 5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -7.003 8.904 4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -11.270 11.411 5.148 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -9.164 7.688 4.723 1.00 0.00 H new ATOM 0 HZ PHE A 43 -11.297 8.942 4.896 1.00 0.00 H new HETATM 591 N DPN A 44 -8.152 11.941 7.984 1.00 0.00 N HETATM 592 CA DPN A 44 -9.254 12.633 8.724 1.00 0.00 C HETATM 593 C DPN A 44 -10.110 11.596 9.468 1.00 0.00 C HETATM 594 O DPN A 44 -9.594 10.727 10.153 1.00 0.00 O HETATM 595 CB DPN A 44 -8.532 13.584 9.701 1.00 0.00 C HETATM 596 CG DPN A 44 -9.265 13.674 11.019 1.00 0.00 C HETATM 597 CD1 DPN A 44 -10.259 14.638 11.204 1.00 0.00 C HETATM 598 CD2 DPN A 44 -8.932 12.798 12.055 1.00 0.00 C HETATM 599 CE1 DPN A 44 -10.927 14.727 12.434 1.00 0.00 C HETATM 600 CE2 DPN A 44 -9.594 12.883 13.286 1.00 0.00 C HETATM 601 CZ DPN A 44 -10.594 13.850 13.478 1.00 0.00 C HETATM 0 HZ DPN A 44 -11.110 13.919 14.435 1.00 0.00 H new HETATM 0 HE2 DPN A 44 -9.333 12.199 14.094 1.00 0.00 H new HETATM 0 HE1 DPN A 44 -11.705 15.477 12.579 1.00 0.00 H new HETATM 0 HD2 DPN A 44 -8.156 12.047 11.905 1.00 0.00 H new HETATM 0 HD1 DPN A 44 -10.515 15.320 10.393 1.00 0.00 H new HETATM 0 HB3 DPN A 44 -7.515 13.231 9.871 1.00 0.00 H new HETATM 0 HB2 DPN A 44 -8.455 14.576 9.256 1.00 0.00 H new HETATM 0 HA DPN A 44 -9.933 13.180 8.070 1.00 0.00 H new HETATM 0 H DPN A 44 -8.066 10.926 8.030 1.00 0.00 H new ATOM 611 N LYS A 45 -11.413 11.669 9.324 1.00 0.00 N ATOM 612 CA LYS A 45 -12.306 10.684 10.012 1.00 0.00 C ATOM 613 C LYS A 45 -13.026 9.807 8.975 1.00 0.00 C ATOM 614 O LYS A 45 -12.858 9.981 7.781 1.00 0.00 O ATOM 615 CB LYS A 45 -13.315 11.526 10.797 1.00 0.00 C ATOM 616 CG LYS A 45 -13.086 11.333 12.299 1.00 0.00 C ATOM 617 CD LYS A 45 -14.436 11.281 13.021 1.00 0.00 C ATOM 618 CE LYS A 45 -14.723 12.637 13.684 1.00 0.00 C ATOM 619 NZ LYS A 45 -15.220 12.307 15.052 1.00 0.00 N ATOM 0 H LYS A 45 -11.896 12.368 8.760 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.748 10.014 10.665 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.208 12.579 10.535 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.331 11.234 10.533 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.531 10.412 12.477 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.482 12.150 12.693 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.228 11.037 12.313 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.426 10.492 13.773 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -13.824 13.251 13.729 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.466 13.201 13.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.437 13.186 15.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.081 11.728 14.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.489 11.777 15.568 1.00 0.00 H new ATOM 633 N ILE A 46 -13.827 8.868 9.425 1.00 0.00 N ATOM 634 CA ILE A 46 -14.565 7.974 8.478 1.00 0.00 C ATOM 635 C ILE A 46 -16.069 7.981 8.807 1.00 0.00 C ATOM 636 O ILE A 46 -16.861 7.748 7.904 1.00 0.00 O ATOM 637 CB ILE A 46 -13.965 6.577 8.704 1.00 0.00 C ATOM 638 CG1 ILE A 46 -12.456 6.614 8.444 1.00 0.00 C ATOM 639 CG2 ILE A 46 -14.618 5.569 7.752 1.00 0.00 C ATOM 640 CD1 ILE A 46 -11.841 5.252 8.771 1.00 0.00 C ATOM 641 OXT ILE A 46 -16.405 8.220 9.956 1.00 0.00 O ATOM 0 H ILE A 46 -14.001 8.683 10.413 1.00 0.00 H new ATOM 0 HA ILE A 46 -14.467 8.295 7.441 1.00 0.00 H new ATOM 0 HB ILE A 46 -14.150 6.275 9.735 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -12.263 6.870 7.402 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -11.991 7.389 9.054 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -14.188 4.581 7.917 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -15.691 5.534 7.940 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -14.440 5.874 6.721 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -10.768 5.283 8.584 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -12.020 5.014 9.819 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -12.296 4.487 8.142 1.00 0.00 H new TER 653 ILE A 46