USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 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 Set 1.1: A 41 SER OG : rot 180:sc= -0.0204 USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.105 USER MOD Set 2.1: A 32 ASN : amide:sc= 0.383 K(o=1.5,f=2) USER MOD Set 2.2: A 39 SER OG : rot 180:sc= 1.08 USER MOD Set 3.1: A 29 HYP OD1 : rot 180:sc= 0 USER MOD Set 3.2: A 30 SER OG : rot 180:sc= 0.165 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.114 (180deg=0) 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+ -109:sc= 2.17 (180deg=-1.55) USER MOD Single : A 10 LYS NZ :NH3+ 142:sc= -0.448 (180deg=-2.42!) 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 HD1:sc= -0.891 K(o=-0.89,f=-2.1!) USER MOD Single : A 20 ASN : amide:sc= -1.99 K(o=-2,f=-1.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0207 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.367 USER MOD Single : A 40 THR OG1 : rot -120:sc= -0.15 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.719 2.818 2.358 1.00 0.00 N ATOM 2 CA GLY A 1 18.683 1.409 1.867 1.00 0.00 C ATOM 3 C GLY A 1 17.225 0.948 1.726 1.00 0.00 C ATOM 4 O GLY A 1 16.310 1.745 1.822 1.00 0.00 O ATOM 0 H1 GLY A 1 19.348 3.381 1.750 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.760 3.220 2.331 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.074 2.836 3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.193 1.335 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.215 0.758 2.561 1.00 0.00 H new HETATM 10 N HYP A 2 17.053 -0.332 1.495 1.00 0.00 N HETATM 11 CA HYP A 2 15.690 -0.901 1.332 1.00 0.00 C HETATM 12 C HYP A 2 14.924 -0.849 2.657 1.00 0.00 C HETATM 13 O HYP A 2 15.489 -1.040 3.717 1.00 0.00 O HETATM 14 CB HYP A 2 15.955 -2.347 0.908 1.00 0.00 C HETATM 15 CG HYP A 2 17.319 -2.661 1.437 1.00 0.00 C HETATM 16 CD HYP A 2 18.089 -1.368 1.364 1.00 0.00 C HETATM 17 OD1 HYP A 2 17.952 -3.695 0.679 1.00 0.00 O HETATM 0 HD23 HYP A 2 18.628 -1.277 0.421 1.00 0.00 H new HETATM 0 HD22 HYP A 2 18.828 -1.297 2.162 1.00 0.00 H new HETATM 0 HG HYP A 2 17.273 -3.039 2.458 1.00 0.00 H new HETATM 0 HD1 HYP A 2 18.841 -3.875 1.050 1.00 0.00 H new HETATM 0 HB3 HYP A 2 15.206 -3.023 1.321 1.00 0.00 H new HETATM 0 HB2 HYP A 2 15.918 -2.454 -0.176 1.00 0.00 H new HETATM 0 HA HYP A 2 15.081 -0.356 0.611 1.00 0.00 H new ATOM 25 N SER A 3 13.646 -0.588 2.605 1.00 0.00 N ATOM 26 CA SER A 3 12.835 -0.519 3.862 1.00 0.00 C ATOM 27 C SER A 3 12.401 -1.927 4.288 1.00 0.00 C ATOM 28 O SER A 3 12.213 -2.805 3.466 1.00 0.00 O ATOM 29 CB SER A 3 11.615 0.340 3.501 1.00 0.00 C ATOM 30 OG SER A 3 12.039 1.676 3.229 1.00 0.00 O ATOM 0 H SER A 3 13.124 -0.419 1.745 1.00 0.00 H new ATOM 0 HA SER A 3 13.396 -0.096 4.695 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.108 -0.077 2.631 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.897 0.334 4.321 1.00 0.00 H new ATOM 0 HG SER A 3 11.261 2.225 2.997 1.00 0.00 H new ATOM 36 N PHE A 4 12.236 -2.145 5.570 1.00 0.00 N ATOM 37 CA PHE A 4 11.807 -3.495 6.058 1.00 0.00 C ATOM 38 C PHE A 4 10.285 -3.638 5.931 1.00 0.00 C ATOM 39 O PHE A 4 9.575 -3.759 6.913 1.00 0.00 O ATOM 40 CB PHE A 4 12.239 -3.557 7.531 1.00 0.00 C ATOM 41 CG PHE A 4 13.364 -4.553 7.689 1.00 0.00 C ATOM 42 CD1 PHE A 4 13.084 -5.925 7.736 1.00 0.00 C ATOM 43 CD2 PHE A 4 14.687 -4.106 7.791 1.00 0.00 C ATOM 44 CE1 PHE A 4 14.125 -6.849 7.882 1.00 0.00 C ATOM 45 CE2 PHE A 4 15.729 -5.030 7.938 1.00 0.00 C ATOM 46 CZ PHE A 4 15.448 -6.402 7.984 1.00 0.00 C ATOM 0 H PHE A 4 12.380 -1.447 6.300 1.00 0.00 H new ATOM 0 HA PHE A 4 12.254 -4.303 5.479 1.00 0.00 H new ATOM 0 HB2 PHE A 4 12.562 -2.572 7.867 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.394 -3.846 8.156 1.00 0.00 H new ATOM 0 HD1 PHE A 4 12.063 -6.270 7.659 1.00 0.00 H new ATOM 0 HD2 PHE A 4 14.904 -3.049 7.756 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.908 -7.906 7.916 1.00 0.00 H new ATOM 0 HE2 PHE A 4 16.749 -4.685 8.016 1.00 0.00 H new ATOM 0 HZ PHE A 4 16.252 -7.114 8.098 1.00 0.00 H new ATOM 56 N CYS A 5 9.779 -3.627 4.728 1.00 0.00 N ATOM 57 CA CYS A 5 8.305 -3.767 4.522 1.00 0.00 C ATOM 58 C CYS A 5 8.000 -3.902 3.028 1.00 0.00 C ATOM 59 O CYS A 5 8.824 -3.583 2.188 1.00 0.00 O ATOM 60 CB CYS A 5 7.681 -2.472 5.078 1.00 0.00 C ATOM 61 SG CYS A 5 7.930 -1.114 3.900 1.00 0.00 S ATOM 0 H CYS A 5 10.325 -3.527 3.872 1.00 0.00 H new ATOM 0 HA CYS A 5 7.906 -4.650 5.021 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.616 -2.619 5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.135 -2.221 6.037 1.00 0.00 H new ATOM 66 N LYS A 6 6.821 -4.352 2.680 1.00 0.00 N ATOM 67 CA LYS A 6 6.480 -4.474 1.232 1.00 0.00 C ATOM 68 C LYS A 6 6.200 -3.078 0.675 1.00 0.00 C ATOM 69 O LYS A 6 5.235 -2.433 1.051 1.00 0.00 O ATOM 70 CB LYS A 6 5.227 -5.358 1.171 1.00 0.00 C ATOM 71 CG LYS A 6 5.613 -6.768 0.703 1.00 0.00 C ATOM 72 CD LYS A 6 6.467 -7.458 1.778 1.00 0.00 C ATOM 73 CE LYS A 6 5.845 -8.813 2.146 1.00 0.00 C ATOM 74 NZ LYS A 6 4.839 -8.522 3.211 1.00 0.00 N ATOM 0 H LYS A 6 6.087 -4.637 3.329 1.00 0.00 H new ATOM 0 HA LYS A 6 7.285 -4.911 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.756 -5.406 2.153 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.497 -4.924 0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.715 -7.354 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.167 -6.711 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.483 -7.602 1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.534 -6.826 2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.374 -9.276 1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.605 -9.508 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.183 -8.887 4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.696 -7.494 3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.937 -8.982 2.972 1.00 0.00 H new ATOM 88 N ALA A 7 7.050 -2.601 -0.197 1.00 0.00 N ATOM 89 CA ALA A 7 6.863 -1.236 -0.772 1.00 0.00 C ATOM 90 C ALA A 7 5.694 -1.229 -1.765 1.00 0.00 C ATOM 91 O ALA A 7 4.865 -2.123 -1.772 1.00 0.00 O ATOM 92 CB ALA A 7 8.179 -0.912 -1.488 1.00 0.00 C ATOM 0 H ALA A 7 7.871 -3.102 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 7 6.629 -0.500 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.115 0.080 -1.936 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.999 -0.933 -0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.361 -1.652 -2.268 1.00 0.00 H new ATOM 98 N ASP A 8 5.628 -0.237 -2.613 1.00 0.00 N ATOM 99 CA ASP A 8 4.524 -0.172 -3.614 1.00 0.00 C ATOM 100 C ASP A 8 4.753 -1.203 -4.719 1.00 0.00 C ATOM 101 O ASP A 8 5.820 -1.782 -4.827 1.00 0.00 O ATOM 102 CB ASP A 8 4.556 1.255 -4.177 1.00 0.00 C ATOM 103 CG ASP A 8 5.760 1.429 -5.109 1.00 0.00 C ATOM 104 OD1 ASP A 8 6.873 1.327 -4.632 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.542 1.682 -6.279 1.00 0.00 O ATOM 0 H ASP A 8 6.294 0.534 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 8 3.555 -0.397 -3.169 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.634 1.460 -4.720 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.612 1.975 -3.360 1.00 0.00 H new ATOM 110 N GLU A 9 3.739 -1.457 -5.511 1.00 0.00 N ATOM 111 CA GLU A 9 3.831 -2.469 -6.613 1.00 0.00 C ATOM 112 C GLU A 9 3.916 -3.900 -6.052 1.00 0.00 C ATOM 113 O GLU A 9 3.342 -4.811 -6.594 1.00 0.00 O ATOM 114 CB GLU A 9 5.103 -2.115 -7.386 1.00 0.00 C ATOM 115 CG GLU A 9 4.960 -2.553 -8.844 1.00 0.00 C ATOM 116 CD GLU A 9 6.332 -2.587 -9.508 1.00 0.00 C ATOM 117 OE1 GLU A 9 7.229 -3.195 -8.948 1.00 0.00 O ATOM 118 OE2 GLU A 9 6.470 -2.006 -10.566 1.00 0.00 O ATOM 0 H GLU A 9 2.832 -0.996 -5.439 1.00 0.00 H new ATOM 0 HA GLU A 9 2.947 -2.444 -7.250 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.284 -1.041 -7.335 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.964 -2.605 -6.932 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.497 -3.538 -8.894 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.304 -1.865 -9.378 1.00 0.00 H new ATOM 125 N LYS A 10 4.608 -4.093 -4.961 1.00 0.00 N ATOM 126 CA LYS A 10 4.740 -5.458 -4.358 1.00 0.00 C ATOM 127 C LYS A 10 3.361 -6.099 -4.171 1.00 0.00 C ATOM 128 O LYS A 10 2.610 -5.693 -3.306 1.00 0.00 O ATOM 129 CB LYS A 10 5.423 -5.217 -3.010 1.00 0.00 C ATOM 130 CG LYS A 10 6.811 -4.602 -3.229 1.00 0.00 C ATOM 131 CD LYS A 10 7.813 -5.689 -3.634 1.00 0.00 C ATOM 132 CE LYS A 10 8.049 -5.666 -5.154 1.00 0.00 C ATOM 133 NZ LYS A 10 8.422 -4.259 -5.506 1.00 0.00 N ATOM 0 H LYS A 10 5.095 -3.355 -4.453 1.00 0.00 H new ATOM 0 HA LYS A 10 5.309 -6.141 -4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.814 -4.552 -2.398 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.514 -6.157 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.760 -3.837 -4.004 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.147 -4.109 -2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.757 -5.535 -3.111 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.438 -6.667 -3.333 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.842 -6.359 -5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.152 -5.975 -5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.157 -4.268 -6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.584 -3.756 -5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.785 -3.774 -4.660 1.00 0.00 H new HETATM 147 N HYP A 11 3.067 -7.066 -4.998 1.00 0.00 N HETATM 148 CA HYP A 11 1.765 -7.744 -4.920 1.00 0.00 C HETATM 149 C HYP A 11 1.740 -8.703 -3.739 1.00 0.00 C HETATM 150 O HYP A 11 2.676 -9.440 -3.493 1.00 0.00 O HETATM 151 CB HYP A 11 1.650 -8.470 -6.246 1.00 0.00 C HETATM 152 CG HYP A 11 3.049 -8.663 -6.732 1.00 0.00 C HETATM 153 CD HYP A 11 3.908 -7.608 -6.067 1.00 0.00 C HETATM 154 OD1 HYP A 11 3.109 -8.554 -8.159 1.00 0.00 O HETATM 0 HD23 HYP A 11 4.200 -6.831 -6.774 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.827 -8.038 -5.669 1.00 0.00 H new HETATM 0 HG HYP A 11 3.411 -9.659 -6.476 1.00 0.00 H new HETATM 0 HD1 HYP A 11 4.033 -8.682 -8.458 1.00 0.00 H new HETATM 0 HB3 HYP A 11 1.144 -9.428 -6.124 1.00 0.00 H new HETATM 0 HB2 HYP A 11 1.066 -7.889 -6.960 1.00 0.00 H new HETATM 0 HA HYP A 11 0.930 -7.062 -4.761 1.00 0.00 H new ATOM 162 N CYS A 12 0.678 -8.678 -2.997 1.00 0.00 N ATOM 163 CA CYS A 12 0.567 -9.564 -1.811 1.00 0.00 C ATOM 164 C CYS A 12 -0.916 -9.811 -1.503 1.00 0.00 C ATOM 165 O CYS A 12 -1.771 -9.512 -2.318 1.00 0.00 O ATOM 166 CB CYS A 12 1.279 -8.788 -0.694 1.00 0.00 C ATOM 167 SG CYS A 12 0.103 -7.733 0.176 1.00 0.00 S ATOM 0 H CYS A 12 -0.128 -8.076 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 12 1.014 -10.549 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.741 -9.485 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.080 -8.181 -1.116 1.00 0.00 H new ATOM 172 N GLU A 13 -1.234 -10.369 -0.363 1.00 0.00 N ATOM 173 CA GLU A 13 -2.674 -10.647 -0.048 1.00 0.00 C ATOM 174 C GLU A 13 -3.322 -9.520 0.773 1.00 0.00 C ATOM 175 O GLU A 13 -4.466 -9.177 0.552 1.00 0.00 O ATOM 176 CB GLU A 13 -2.659 -11.957 0.746 1.00 0.00 C ATOM 177 CG GLU A 13 -2.106 -13.085 -0.130 1.00 0.00 C ATOM 178 CD GLU A 13 -2.572 -14.430 0.414 1.00 0.00 C ATOM 179 OE1 GLU A 13 -2.147 -14.793 1.496 1.00 0.00 O ATOM 180 OE2 GLU A 13 -3.341 -15.082 -0.264 1.00 0.00 O ATOM 0 H GLU A 13 -0.568 -10.643 0.359 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.268 -10.715 -0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.046 -11.844 1.640 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.667 -12.203 1.079 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.445 -12.960 -1.158 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.017 -13.046 -0.147 1.00 0.00 H new ATOM 187 N TYR A 14 -2.627 -8.957 1.726 1.00 0.00 N ATOM 188 CA TYR A 14 -3.252 -7.875 2.556 1.00 0.00 C ATOM 189 C TYR A 14 -2.355 -6.638 2.629 1.00 0.00 C ATOM 190 O TYR A 14 -1.238 -6.640 2.173 1.00 0.00 O ATOM 191 CB TYR A 14 -3.420 -8.489 3.951 1.00 0.00 C ATOM 192 CG TYR A 14 -4.492 -9.553 3.907 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.193 -10.821 3.403 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.788 -9.270 4.362 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.184 -11.807 3.351 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.780 -10.255 4.311 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.479 -11.521 3.806 1.00 0.00 C ATOM 198 OH TYR A 14 -7.465 -12.487 3.750 1.00 0.00 O ATOM 0 H TYR A 14 -1.664 -9.193 1.967 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.198 -7.543 2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.477 -8.921 4.286 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.689 -7.716 4.670 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.195 -11.040 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.021 -8.290 4.752 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.952 -12.787 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.778 -10.036 4.662 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.302 -12.122 4.107 1.00 0.00 H new ATOM 208 N HIS A 15 -2.837 -5.581 3.216 1.00 0.00 N ATOM 209 CA HIS A 15 -1.988 -4.343 3.336 1.00 0.00 C ATOM 210 C HIS A 15 -1.220 -4.398 4.654 1.00 0.00 C ATOM 211 O HIS A 15 -0.162 -3.812 4.781 1.00 0.00 O ATOM 212 CB HIS A 15 -2.911 -3.095 3.311 1.00 0.00 C ATOM 213 CG HIS A 15 -4.319 -3.449 2.906 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.233 -3.937 3.823 1.00 0.00 N ATOM 215 CD2 HIS A 15 -4.973 -3.433 1.691 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.369 -4.198 3.160 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.266 -3.912 1.860 1.00 0.00 N ATOM 0 H HIS A 15 -3.772 -5.510 3.618 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.281 -4.285 2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.922 -2.631 4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.507 -2.358 2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.547 -3.100 0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.261 -4.593 3.623 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.984 -4.022 1.144 1.00 0.00 H new ATOM 225 N ALA A 16 -1.754 -5.100 5.632 1.00 0.00 N ATOM 226 CA ALA A 16 -1.069 -5.212 6.962 1.00 0.00 C ATOM 227 C ALA A 16 0.431 -5.518 6.793 1.00 0.00 C ATOM 228 O ALA A 16 1.265 -4.953 7.480 1.00 0.00 O ATOM 229 CB ALA A 16 -1.772 -6.373 7.670 1.00 0.00 C ATOM 0 H ALA A 16 -2.639 -5.602 5.563 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.130 -4.281 7.525 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.328 -6.521 8.654 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.832 -6.144 7.781 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.657 -7.282 7.080 1.00 0.00 H new ATOM 235 N ASP A 17 0.783 -6.403 5.890 1.00 0.00 N ATOM 236 CA ASP A 17 2.231 -6.733 5.687 1.00 0.00 C ATOM 237 C ASP A 17 2.828 -5.898 4.537 1.00 0.00 C ATOM 238 O ASP A 17 3.786 -6.298 3.892 1.00 0.00 O ATOM 239 CB ASP A 17 2.274 -8.238 5.358 1.00 0.00 C ATOM 240 CG ASP A 17 1.647 -8.510 3.988 1.00 0.00 C ATOM 241 OD1 ASP A 17 0.487 -8.187 3.814 1.00 0.00 O ATOM 242 OD2 ASP A 17 2.339 -9.051 3.139 1.00 0.00 O ATOM 0 H ASP A 17 0.134 -6.909 5.287 1.00 0.00 H new ATOM 0 HA ASP A 17 2.823 -6.502 6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.306 -8.588 5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.740 -8.799 6.126 1.00 0.00 H new ATOM 247 N CYS A 18 2.278 -4.736 4.282 1.00 0.00 N ATOM 248 CA CYS A 18 2.806 -3.861 3.189 1.00 0.00 C ATOM 249 C CYS A 18 2.948 -2.424 3.709 1.00 0.00 C ATOM 250 O CYS A 18 2.279 -2.031 4.646 1.00 0.00 O ATOM 251 CB CYS A 18 1.748 -3.936 2.081 1.00 0.00 C ATOM 252 SG CYS A 18 2.261 -2.919 0.672 1.00 0.00 S ATOM 0 H CYS A 18 1.480 -4.353 4.788 1.00 0.00 H new ATOM 0 HA CYS A 18 3.787 -4.173 2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.612 -4.970 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.786 -3.590 2.460 1.00 0.00 H new ATOM 257 N CYS A 19 3.813 -1.636 3.113 1.00 0.00 N ATOM 258 CA CYS A 19 3.986 -0.224 3.582 1.00 0.00 C ATOM 259 C CYS A 19 2.864 0.679 3.058 1.00 0.00 C ATOM 260 O CYS A 19 2.818 1.853 3.364 1.00 0.00 O ATOM 261 CB CYS A 19 5.348 0.229 3.047 1.00 0.00 C ATOM 262 SG CYS A 19 6.536 0.256 4.415 1.00 0.00 S ATOM 0 H CYS A 19 4.403 -1.908 2.327 1.00 0.00 H new ATOM 0 HA CYS A 19 3.941 -0.161 4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.690 -0.448 2.264 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.267 1.219 2.599 1.00 0.00 H new ATOM 267 N ASN A 20 1.952 0.148 2.280 1.00 0.00 N ATOM 268 CA ASN A 20 0.834 0.984 1.753 1.00 0.00 C ATOM 269 C ASN A 20 -0.458 0.150 1.726 1.00 0.00 C ATOM 270 O ASN A 20 -0.874 -0.375 2.739 1.00 0.00 O ATOM 271 CB ASN A 20 1.247 1.391 0.334 1.00 0.00 C ATOM 272 CG ASN A 20 2.688 1.886 0.309 1.00 0.00 C ATOM 273 OD1 ASN A 20 2.937 3.071 0.339 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.654 1.018 0.249 1.00 0.00 N ATOM 0 H ASN A 20 1.936 -0.829 1.988 1.00 0.00 H new ATOM 0 HA ASN A 20 0.647 1.862 2.372 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.139 0.540 -0.339 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.583 2.174 -0.032 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.623 1.335 0.227 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.442 0.020 0.224 1.00 0.00 H new ATOM 281 N CYS A 21 -1.091 0.006 0.583 1.00 0.00 N ATOM 282 CA CYS A 21 -2.345 -0.801 0.518 1.00 0.00 C ATOM 283 C CYS A 21 -2.218 -1.892 -0.551 1.00 0.00 C ATOM 284 O CYS A 21 -2.073 -1.605 -1.724 1.00 0.00 O ATOM 285 CB CYS A 21 -3.446 0.194 0.136 1.00 0.00 C ATOM 286 SG CYS A 21 -5.015 -0.321 0.877 1.00 0.00 S ATOM 0 H CYS A 21 -0.791 0.413 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.559 -1.301 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.181 1.194 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.544 0.245 -0.948 1.00 0.00 H new ATOM 291 N CYS A 22 -2.282 -3.140 -0.164 1.00 0.00 N ATOM 292 CA CYS A 22 -2.180 -4.237 -1.174 1.00 0.00 C ATOM 293 C CYS A 22 -3.534 -4.389 -1.871 1.00 0.00 C ATOM 294 O CYS A 22 -4.533 -4.663 -1.236 1.00 0.00 O ATOM 295 CB CYS A 22 -1.832 -5.504 -0.388 1.00 0.00 C ATOM 296 SG CYS A 22 -0.435 -6.336 -1.177 1.00 0.00 S ATOM 0 H CYS A 22 -2.400 -3.446 0.802 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.427 -4.037 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.583 -5.249 0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.693 -6.171 -0.352 1.00 0.00 H new ATOM 301 N LEU A 23 -3.583 -4.188 -3.158 1.00 0.00 N ATOM 302 CA LEU A 23 -4.883 -4.296 -3.873 1.00 0.00 C ATOM 303 C LEU A 23 -4.856 -5.473 -4.852 1.00 0.00 C ATOM 304 O LEU A 23 -3.989 -6.325 -4.763 1.00 0.00 O ATOM 305 CB LEU A 23 -5.029 -2.952 -4.594 1.00 0.00 C ATOM 306 CG LEU A 23 -6.446 -2.413 -4.399 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.527 -1.661 -3.073 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.790 -1.457 -5.543 1.00 0.00 C ATOM 0 H LEU A 23 -2.781 -3.954 -3.744 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.725 -4.487 -3.208 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.302 -2.239 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.819 -3.074 -5.657 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.151 -3.244 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.537 -1.277 -2.934 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.281 -2.338 -2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.821 -0.831 -3.082 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.800 -1.072 -5.404 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.083 -0.627 -5.549 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.732 -1.990 -6.492 1.00 0.00 H new ATOM 320 N SER A 24 -5.816 -5.513 -5.760 1.00 0.00 N ATOM 321 CA SER A 24 -5.941 -6.618 -6.780 1.00 0.00 C ATOM 322 C SER A 24 -4.691 -7.503 -6.855 1.00 0.00 C ATOM 323 O SER A 24 -4.748 -8.689 -6.584 1.00 0.00 O ATOM 324 CB SER A 24 -6.173 -5.895 -8.110 1.00 0.00 C ATOM 325 OG SER A 24 -7.245 -4.970 -7.958 1.00 0.00 O ATOM 0 H SER A 24 -6.541 -4.800 -5.837 1.00 0.00 H new ATOM 0 HA SER A 24 -6.751 -7.299 -6.518 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.267 -5.373 -8.417 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.407 -6.616 -8.894 1.00 0.00 H new ATOM 0 HG SER A 24 -7.397 -4.503 -8.806 1.00 0.00 H new ATOM 331 N GLY A 25 -3.571 -6.938 -7.209 1.00 0.00 N ATOM 332 CA GLY A 25 -2.315 -7.744 -7.285 1.00 0.00 C ATOM 333 C GLY A 25 -1.109 -6.817 -7.261 1.00 0.00 C ATOM 334 O GLY A 25 -0.252 -6.907 -8.111 1.00 0.00 O ATOM 0 H GLY A 25 -3.468 -5.952 -7.450 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.267 -8.441 -6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.309 -8.341 -8.197 1.00 0.00 H new ATOM 338 N ILE A 26 -1.037 -5.926 -6.293 1.00 0.00 N ATOM 339 CA ILE A 26 0.121 -4.977 -6.211 1.00 0.00 C ATOM 340 C ILE A 26 -0.029 -4.068 -4.977 1.00 0.00 C ATOM 341 O ILE A 26 -1.125 -3.681 -4.607 1.00 0.00 O ATOM 342 CB ILE A 26 0.063 -4.171 -7.529 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.279 -4.502 -8.393 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.052 -2.663 -7.256 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.918 -4.326 -9.868 1.00 0.00 C ATOM 0 H ILE A 26 -1.734 -5.817 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 26 1.080 -5.483 -6.099 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.856 -4.445 -8.047 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.113 -3.851 -8.131 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.603 -5.526 -8.206 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.011 -2.122 -8.202 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.821 -2.409 -6.654 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.958 -2.384 -6.718 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.785 -4.562 -10.485 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.097 -4.996 -10.124 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.614 -3.295 -10.048 1.00 0.00 H new ATOM 357 N CYS A 27 1.062 -3.724 -4.342 1.00 0.00 N ATOM 358 CA CYS A 27 0.985 -2.830 -3.143 1.00 0.00 C ATOM 359 C CYS A 27 0.851 -1.382 -3.610 1.00 0.00 C ATOM 360 O CYS A 27 1.791 -0.789 -4.082 1.00 0.00 O ATOM 361 CB CYS A 27 2.287 -3.038 -2.360 1.00 0.00 C ATOM 362 SG CYS A 27 1.971 -4.110 -0.931 1.00 0.00 S ATOM 0 H CYS A 27 2.003 -4.022 -4.600 1.00 0.00 H new ATOM 0 HA CYS A 27 0.125 -3.058 -2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.043 -3.487 -3.004 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.681 -2.078 -2.027 1.00 0.00 H new ATOM 367 N ALA A 28 -0.318 -0.814 -3.502 1.00 0.00 N ATOM 368 CA ALA A 28 -0.511 0.599 -3.967 1.00 0.00 C ATOM 369 C ALA A 28 -0.373 1.586 -2.800 1.00 0.00 C ATOM 370 O ALA A 28 -0.616 1.234 -1.663 1.00 0.00 O ATOM 371 CB ALA A 28 -1.926 0.654 -4.543 1.00 0.00 C ATOM 0 H ALA A 28 -1.149 -1.261 -3.114 1.00 0.00 H new ATOM 0 HA ALA A 28 0.241 0.879 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.134 1.662 -4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.010 -0.051 -5.370 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.645 0.390 -3.767 1.00 0.00 H new HETATM 377 N HYP A 29 0.013 2.795 -3.130 1.00 0.00 N HETATM 378 CA HYP A 29 0.189 3.852 -2.105 1.00 0.00 C HETATM 379 C HYP A 29 -1.158 4.331 -1.541 1.00 0.00 C HETATM 380 O HYP A 29 -1.241 4.724 -0.394 1.00 0.00 O HETATM 381 CB HYP A 29 0.883 4.977 -2.869 1.00 0.00 C HETATM 382 CG HYP A 29 0.503 4.774 -4.307 1.00 0.00 C HETATM 383 CD HYP A 29 0.326 3.286 -4.481 1.00 0.00 C HETATM 384 OD1 HYP A 29 -0.699 5.485 -4.649 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.231 2.821 -4.873 1.00 0.00 H new HETATM 0 HD22 HYP A 29 -0.478 3.061 -5.182 1.00 0.00 H new HETATM 0 HG HYP A 29 1.273 5.166 -4.972 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.913 5.330 -5.593 1.00 0.00 H new HETATM 0 HB3 HYP A 29 0.558 5.954 -2.511 1.00 0.00 H new HETATM 0 HB2 HYP A 29 1.964 4.932 -2.738 1.00 0.00 H new HETATM 0 HA HYP A 29 0.755 3.501 -1.242 1.00 0.00 H new ATOM 392 N SER A 30 -2.201 4.314 -2.336 1.00 0.00 N ATOM 393 CA SER A 30 -3.545 4.778 -1.854 1.00 0.00 C ATOM 394 C SER A 30 -3.870 4.154 -0.486 1.00 0.00 C ATOM 395 O SER A 30 -3.927 2.945 -0.349 1.00 0.00 O ATOM 396 CB SER A 30 -4.538 4.295 -2.917 1.00 0.00 C ATOM 397 OG SER A 30 -3.871 4.173 -4.172 1.00 0.00 O ATOM 0 H SER A 30 -2.181 3.997 -3.305 1.00 0.00 H new ATOM 0 HA SER A 30 -3.583 5.859 -1.722 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.962 3.335 -2.624 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.367 4.997 -3.001 1.00 0.00 H new ATOM 0 HG SER A 30 -4.506 3.863 -4.851 1.00 0.00 H new ATOM 403 N THR A 31 -4.067 4.965 0.526 1.00 0.00 N ATOM 404 CA THR A 31 -4.363 4.422 1.891 1.00 0.00 C ATOM 405 C THR A 31 -5.876 4.417 2.180 1.00 0.00 C ATOM 406 O THR A 31 -6.535 3.401 2.053 1.00 0.00 O ATOM 407 CB THR A 31 -3.621 5.362 2.852 1.00 0.00 C ATOM 408 OG1 THR A 31 -4.040 6.706 2.615 1.00 0.00 O ATOM 409 CG2 THR A 31 -2.112 5.255 2.618 1.00 0.00 C ATOM 0 H THR A 31 -4.036 5.983 0.466 1.00 0.00 H new ATOM 0 HA THR A 31 -4.041 3.386 1.995 1.00 0.00 H new ATOM 0 HB THR A 31 -3.848 5.080 3.880 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.569 7.308 3.228 1.00 0.00 H new ATOM 0 HG21 THR A 31 -1.589 5.924 3.302 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.788 4.229 2.795 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.882 5.536 1.590 1.00 0.00 H new ATOM 417 N ASN A 32 -6.431 5.544 2.564 1.00 0.00 N ATOM 418 CA ASN A 32 -7.889 5.602 2.870 1.00 0.00 C ATOM 419 C ASN A 32 -8.631 6.370 1.785 1.00 0.00 C ATOM 420 O ASN A 32 -8.559 7.582 1.698 1.00 0.00 O ATOM 421 CB ASN A 32 -8.010 6.340 4.203 1.00 0.00 C ATOM 422 CG ASN A 32 -8.500 5.377 5.285 1.00 0.00 C ATOM 423 OD1 ASN A 32 -9.619 4.900 5.231 1.00 0.00 O ATOM 424 ND2 ASN A 32 -7.715 5.078 6.278 1.00 0.00 N ATOM 0 H ASN A 32 -5.931 6.426 2.678 1.00 0.00 H new ATOM 0 HA ASN A 32 -8.322 4.603 2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.044 6.759 4.486 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.704 7.175 4.105 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -8.037 4.445 7.010 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.777 5.477 6.325 1.00 0.00 H new ATOM 431 N TRP A 33 -9.345 5.664 0.965 1.00 0.00 N ATOM 432 CA TRP A 33 -10.127 6.319 -0.131 1.00 0.00 C ATOM 433 C TRP A 33 -11.328 5.441 -0.519 1.00 0.00 C ATOM 434 O TRP A 33 -12.436 5.922 -0.673 1.00 0.00 O ATOM 435 CB TRP A 33 -9.149 6.531 -1.311 1.00 0.00 C ATOM 436 CG TRP A 33 -8.409 5.273 -1.670 1.00 0.00 C ATOM 437 CD1 TRP A 33 -7.616 4.561 -0.833 1.00 0.00 C ATOM 438 CD2 TRP A 33 -8.369 4.591 -2.953 1.00 0.00 C ATOM 439 NE1 TRP A 33 -7.106 3.476 -1.518 1.00 0.00 N ATOM 440 CE2 TRP A 33 -7.536 3.452 -2.832 1.00 0.00 C ATOM 441 CE3 TRP A 33 -8.968 4.840 -4.196 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -7.308 2.594 -3.905 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -8.739 3.981 -5.281 1.00 0.00 C ATOM 444 CH2 TRP A 33 -7.909 2.860 -5.136 1.00 0.00 C ATOM 0 H TRP A 33 -9.427 4.648 1.001 1.00 0.00 H new ATOM 0 HA TRP A 33 -10.538 7.279 0.181 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.703 6.885 -2.180 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -8.432 7.310 -1.051 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -7.416 4.803 0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -6.488 2.778 -1.105 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -9.610 5.699 -4.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.671 1.730 -3.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -9.205 4.184 -6.234 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.735 2.204 -5.976 1.00 0.00 H new ATOM 455 N ILE A 34 -11.123 4.157 -0.656 1.00 0.00 N ATOM 456 CA ILE A 34 -12.258 3.242 -1.011 1.00 0.00 C ATOM 457 C ILE A 34 -12.239 1.958 -0.158 1.00 0.00 C ATOM 458 O ILE A 34 -13.269 1.361 0.080 1.00 0.00 O ATOM 459 CB ILE A 34 -12.074 2.904 -2.493 1.00 0.00 C ATOM 460 CG1 ILE A 34 -10.728 2.214 -2.716 1.00 0.00 C ATOM 461 CG2 ILE A 34 -12.127 4.180 -3.333 1.00 0.00 C ATOM 462 CD1 ILE A 34 -10.778 1.426 -4.022 1.00 0.00 C ATOM 0 H ILE A 34 -10.220 3.698 -0.538 1.00 0.00 H new ATOM 0 HA ILE A 34 -13.218 3.721 -0.819 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.879 2.234 -2.795 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.929 2.954 -2.754 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.505 1.547 -1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -11.995 3.929 -4.385 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.092 4.667 -3.194 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.331 4.856 -3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.820 0.932 -4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -11.568 0.677 -3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.982 2.106 -4.849 1.00 0.00 H new ATOM 474 N LEU A 35 -11.079 1.519 0.284 1.00 0.00 N ATOM 475 CA LEU A 35 -11.007 0.269 1.096 1.00 0.00 C ATOM 476 C LEU A 35 -11.169 0.581 2.590 1.00 0.00 C ATOM 477 O LEU A 35 -10.285 1.165 3.195 1.00 0.00 O ATOM 478 CB LEU A 35 -9.611 -0.312 0.830 1.00 0.00 C ATOM 479 CG LEU A 35 -9.429 -0.575 -0.669 1.00 0.00 C ATOM 480 CD1 LEU A 35 -8.331 0.340 -1.218 1.00 0.00 C ATOM 481 CD2 LEU A 35 -9.030 -2.035 -0.886 1.00 0.00 C ATOM 0 H LEU A 35 -10.183 1.976 0.114 1.00 0.00 H new ATOM 0 HA LEU A 35 -11.801 -0.427 0.827 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.847 0.381 1.181 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.482 -1.239 1.389 1.00 0.00 H new ATOM 0 HG LEU A 35 -10.365 -0.373 -1.189 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.201 0.153 -2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.614 1.381 -1.064 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.395 0.138 -0.698 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.901 -2.222 -1.952 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.094 -2.238 -0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.811 -2.688 -0.495 1.00 0.00 H new ATOM 493 N PRO A 36 -12.281 0.159 3.146 1.00 0.00 N ATOM 494 CA PRO A 36 -12.539 0.381 4.593 1.00 0.00 C ATOM 495 C PRO A 36 -11.634 -0.531 5.437 1.00 0.00 C ATOM 496 O PRO A 36 -11.868 -1.724 5.550 1.00 0.00 O ATOM 497 CB PRO A 36 -14.009 0.002 4.760 1.00 0.00 C ATOM 498 CG PRO A 36 -14.297 -0.942 3.633 1.00 0.00 C ATOM 499 CD PRO A 36 -13.391 -0.556 2.493 1.00 0.00 C ATOM 0 HA PRO A 36 -12.333 1.401 4.917 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.187 -0.471 5.726 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.651 0.881 4.712 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.116 -1.973 3.938 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -15.343 -0.877 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.037 -1.432 1.950 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.905 0.079 1.772 1.00 0.00 H new ATOM 507 N GLY A 37 -10.598 0.015 6.019 1.00 0.00 N ATOM 508 CA GLY A 37 -9.672 -0.820 6.846 1.00 0.00 C ATOM 509 C GLY A 37 -8.212 -0.495 6.509 1.00 0.00 C ATOM 510 O GLY A 37 -7.330 -0.678 7.326 1.00 0.00 O ATOM 0 H GLY A 37 -10.352 1.003 5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.856 -0.638 7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.867 -1.877 6.665 1.00 0.00 H new ATOM 514 N CYS A 38 -7.936 -0.016 5.318 1.00 0.00 N ATOM 515 CA CYS A 38 -6.517 0.309 4.956 1.00 0.00 C ATOM 516 C CYS A 38 -6.104 1.652 5.576 1.00 0.00 C ATOM 517 O CYS A 38 -5.840 2.611 4.876 1.00 0.00 O ATOM 518 CB CYS A 38 -6.487 0.388 3.424 1.00 0.00 C ATOM 519 SG CYS A 38 -4.797 0.084 2.844 1.00 0.00 S ATOM 0 H CYS A 38 -8.624 0.163 4.587 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.821 -0.442 5.330 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.169 -0.347 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.827 1.369 3.092 1.00 0.00 H new ATOM 524 N SER A 39 -6.039 1.722 6.878 1.00 0.00 N ATOM 525 CA SER A 39 -5.639 2.997 7.548 1.00 0.00 C ATOM 526 C SER A 39 -4.176 2.919 8.002 1.00 0.00 C ATOM 527 O SER A 39 -3.871 2.402 9.058 1.00 0.00 O ATOM 528 CB SER A 39 -6.579 3.130 8.748 1.00 0.00 C ATOM 529 OG SER A 39 -7.918 3.274 8.278 1.00 0.00 O ATOM 0 H SER A 39 -6.246 0.949 7.511 1.00 0.00 H new ATOM 0 HA SER A 39 -5.715 3.857 6.883 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.498 2.252 9.389 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.298 3.992 9.352 1.00 0.00 H new ATOM 0 HG SER A 39 -8.526 3.358 9.042 1.00 0.00 H new ATOM 535 N THR A 40 -3.273 3.426 7.206 1.00 0.00 N ATOM 536 CA THR A 40 -1.822 3.388 7.574 1.00 0.00 C ATOM 537 C THR A 40 -1.575 4.211 8.849 1.00 0.00 C ATOM 538 O THR A 40 -2.182 5.245 9.054 1.00 0.00 O ATOM 539 CB THR A 40 -1.090 4.006 6.372 1.00 0.00 C ATOM 540 OG1 THR A 40 -1.767 3.660 5.166 1.00 0.00 O ATOM 541 CG2 THR A 40 0.345 3.481 6.318 1.00 0.00 C ATOM 0 H THR A 40 -3.477 3.868 6.310 1.00 0.00 H new ATOM 0 HA THR A 40 -1.473 2.377 7.783 1.00 0.00 H new ATOM 0 HB THR A 40 -1.076 5.090 6.481 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.159 3.162 4.581 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.861 3.921 5.465 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.866 3.751 7.236 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.332 2.396 6.214 1.00 0.00 H new ATOM 549 N SER A 41 -0.699 3.750 9.705 1.00 0.00 N ATOM 550 CA SER A 41 -0.417 4.492 10.976 1.00 0.00 C ATOM 551 C SER A 41 0.603 5.615 10.746 1.00 0.00 C ATOM 552 O SER A 41 1.041 5.852 9.635 1.00 0.00 O ATOM 553 CB SER A 41 0.151 3.435 11.924 1.00 0.00 C ATOM 554 OG SER A 41 0.201 3.965 13.243 1.00 0.00 O ATOM 0 H SER A 41 -0.165 2.890 9.580 1.00 0.00 H new ATOM 0 HA SER A 41 -1.311 4.971 11.375 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.470 2.540 11.903 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.149 3.139 11.601 1.00 0.00 H new ATOM 0 HG SER A 41 0.563 3.289 13.854 1.00 0.00 H new ATOM 560 N SER A 42 0.982 6.306 11.787 1.00 0.00 N ATOM 561 CA SER A 42 1.970 7.416 11.643 1.00 0.00 C ATOM 562 C SER A 42 3.408 6.883 11.738 1.00 0.00 C ATOM 563 O SER A 42 4.172 7.280 12.600 1.00 0.00 O ATOM 564 CB SER A 42 1.671 8.377 12.803 1.00 0.00 C ATOM 565 OG SER A 42 1.169 7.646 13.921 1.00 0.00 O ATOM 0 H SER A 42 0.648 6.149 12.738 1.00 0.00 H new ATOM 0 HA SER A 42 1.886 7.909 10.674 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.577 8.914 13.085 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.942 9.125 12.489 1.00 0.00 H new ATOM 0 HG SER A 42 0.982 8.264 14.658 1.00 0.00 H new ATOM 571 N PHE A 43 3.789 6.004 10.852 1.00 0.00 N ATOM 572 CA PHE A 43 5.185 5.462 10.884 1.00 0.00 C ATOM 573 C PHE A 43 6.037 6.187 9.836 1.00 0.00 C ATOM 574 O PHE A 43 7.071 6.744 10.145 1.00 0.00 O ATOM 575 CB PHE A 43 5.051 3.977 10.536 1.00 0.00 C ATOM 576 CG PHE A 43 5.197 3.144 11.789 1.00 0.00 C ATOM 577 CD1 PHE A 43 4.149 3.085 12.718 1.00 0.00 C ATOM 578 CD2 PHE A 43 6.380 2.433 12.026 1.00 0.00 C ATOM 579 CE1 PHE A 43 4.286 2.318 13.882 1.00 0.00 C ATOM 580 CE2 PHE A 43 6.517 1.665 13.189 1.00 0.00 C ATOM 581 CZ PHE A 43 5.470 1.607 14.118 1.00 0.00 C ATOM 0 H PHE A 43 3.198 5.636 10.107 1.00 0.00 H new ATOM 0 HA PHE A 43 5.666 5.602 11.852 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.082 3.788 10.073 1.00 0.00 H new ATOM 0 HB3 PHE A 43 5.812 3.694 9.809 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.235 3.631 12.536 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.188 2.477 11.311 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.479 2.275 14.598 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.430 1.117 13.370 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.575 1.015 15.015 1.00 0.00 H new HETATM 591 N DPN A 44 5.589 6.183 8.601 1.00 0.00 N HETATM 592 CA DPN A 44 6.326 6.865 7.494 1.00 0.00 C HETATM 593 C DPN A 44 5.571 6.658 6.178 1.00 0.00 C HETATM 594 O DPN A 44 4.554 5.988 6.137 1.00 0.00 O HETATM 595 CB DPN A 44 6.334 8.358 7.866 1.00 0.00 C HETATM 596 CG DPN A 44 7.743 8.890 7.817 1.00 0.00 C HETATM 597 CD1 DPN A 44 8.795 8.103 8.282 1.00 0.00 C HETATM 598 CD2 DPN A 44 7.995 10.167 7.302 1.00 0.00 C HETATM 599 CE1 DPN A 44 10.106 8.587 8.234 1.00 0.00 C HETATM 600 CE2 DPN A 44 9.306 10.653 7.252 1.00 0.00 C HETATM 601 CZ DPN A 44 10.360 9.863 7.719 1.00 0.00 C HETATM 0 HZ DPN A 44 11.382 10.241 7.682 1.00 0.00 H new HETATM 0 HE2 DPN A 44 9.505 11.646 6.849 1.00 0.00 H new HETATM 0 HE1 DPN A 44 10.929 7.971 8.597 1.00 0.00 H new HETATM 0 HD2 DPN A 44 7.171 10.782 6.940 1.00 0.00 H new HETATM 0 HD1 DPN A 44 8.596 7.109 8.683 1.00 0.00 H new HETATM 0 HB3 DPN A 44 5.701 8.917 7.177 1.00 0.00 H new HETATM 0 HB2 DPN A 44 5.918 8.495 8.864 1.00 0.00 H new HETATM 0 HA DPN A 44 7.336 6.475 7.367 1.00 0.00 H new HETATM 0 H DPN A 44 4.723 5.682 8.404 1.00 0.00 H new ATOM 611 N LYS A 45 6.057 7.221 5.105 1.00 0.00 N ATOM 612 CA LYS A 45 5.369 7.053 3.787 1.00 0.00 C ATOM 613 C LYS A 45 6.391 7.144 2.640 1.00 0.00 C ATOM 614 O LYS A 45 6.200 7.866 1.679 1.00 0.00 O ATOM 615 CB LYS A 45 4.321 8.188 3.693 1.00 0.00 C ATOM 616 CG LYS A 45 4.889 9.510 4.240 1.00 0.00 C ATOM 617 CD LYS A 45 5.378 10.393 3.085 1.00 0.00 C ATOM 618 CE LYS A 45 4.180 10.878 2.256 1.00 0.00 C ATOM 619 NZ LYS A 45 4.744 11.247 0.926 1.00 0.00 N ATOM 0 H LYS A 45 6.902 7.792 5.082 1.00 0.00 H new ATOM 0 HA LYS A 45 4.888 6.078 3.706 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.016 8.321 2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.429 7.911 4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.123 10.035 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.712 9.305 4.925 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.930 11.247 3.477 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.066 9.832 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.426 10.097 2.160 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.695 11.732 2.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.980 11.587 0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.453 11.998 1.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.192 10.413 0.496 1.00 0.00 H new ATOM 633 N ILE A 46 7.473 6.414 2.739 1.00 0.00 N ATOM 634 CA ILE A 46 8.509 6.444 1.667 1.00 0.00 C ATOM 635 C ILE A 46 8.666 5.040 1.068 1.00 0.00 C ATOM 636 O ILE A 46 8.904 4.942 -0.124 1.00 0.00 O ATOM 637 CB ILE A 46 9.796 6.879 2.380 1.00 0.00 C ATOM 638 CG1 ILE A 46 9.568 8.210 3.106 1.00 0.00 C ATOM 639 CG2 ILE A 46 10.917 7.060 1.356 1.00 0.00 C ATOM 640 CD1 ILE A 46 10.032 8.086 4.558 1.00 0.00 C ATOM 641 OXT ILE A 46 8.561 4.084 1.818 1.00 0.00 O ATOM 0 H ILE A 46 7.683 5.795 3.522 1.00 0.00 H new ATOM 0 HA ILE A 46 8.255 7.117 0.848 1.00 0.00 H new ATOM 0 HB ILE A 46 10.074 6.111 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 46 10.116 9.008 2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.512 8.478 3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 46 11.829 7.369 1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 46 11.092 6.117 0.838 1.00 0.00 H new ATOM 0 HG23 ILE A 46 10.629 7.823 0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 46 9.870 9.032 5.074 1.00 0.00 H new ATOM 0 HD12 ILE A 46 9.464 7.300 5.055 1.00 0.00 H new ATOM 0 HD13 ILE A 46 11.093 7.837 4.581 1.00 0.00 H new TER 653 ILE A 46