USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot -76:sc= -0.38 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.466 K(o=0.086,f=-2.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.497 X(o=-0.5,f=-0.068) USER MOD Single : A 8 THR OG1 : rot -137:sc= 0.96 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD Single : A 19 TYR OH : rot -178:sc= 1.15 USER MOD Single : A 21 ASN : amide:sc= -0.418 K(o=-0.42,f=-1.5) USER MOD Single : B 24 ASN : amide:sc= -0.281 K(o=-0.28,f=-3.1!) USER MOD Single : B 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-6.9!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.980 10.146 6.646 1.00 0.00 N ATOM 2 CA GLY A 1 -0.475 9.947 6.453 1.00 0.00 C ATOM 3 C GLY A 1 0.011 8.826 5.599 1.00 0.00 C ATOM 4 O GLY A 1 1.157 8.430 5.672 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.145 10.965 7.265 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.429 10.313 5.723 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.390 9.295 7.082 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.073 10.872 6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.032 9.821 7.441 1.00 0.00 H new ATOM 10 N ILE A 2 -0.839 8.284 4.770 1.00 0.00 N ATOM 11 CA ILE A 2 -0.407 7.159 3.894 1.00 0.00 C ATOM 12 C ILE A 2 -0.218 7.666 2.462 1.00 0.00 C ATOM 13 O ILE A 2 0.619 7.179 1.728 1.00 0.00 O ATOM 14 CB ILE A 2 -1.472 6.060 3.910 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.544 5.443 5.312 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.108 4.979 2.887 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.336 4.529 5.538 1.00 0.00 C ATOM 0 H ILE A 2 -1.812 8.571 4.662 1.00 0.00 H new ATOM 0 HA ILE A 2 0.536 6.756 4.263 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.441 6.486 3.652 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.562 6.230 6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.468 4.875 5.422 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.867 4.197 2.899 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.059 5.421 1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.139 4.549 3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.391 4.093 6.535 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.338 3.733 4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.582 5.110 5.446 1.00 0.00 H new ATOM 29 N VAL A 3 -0.991 8.638 2.057 1.00 0.00 N ATOM 30 CA VAL A 3 -0.855 9.169 0.671 1.00 0.00 C ATOM 31 C VAL A 3 0.242 10.237 0.635 1.00 0.00 C ATOM 32 O VAL A 3 1.029 10.310 -0.287 1.00 0.00 O ATOM 33 CB VAL A 3 -2.196 9.777 0.215 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.356 9.019 0.863 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.281 11.254 0.625 1.00 0.00 C ATOM 0 H VAL A 3 -1.710 9.086 2.626 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.584 8.357 -0.003 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.258 9.698 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.301 9.453 0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.317 7.971 0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.278 9.092 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.234 11.669 0.296 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.205 11.336 1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.465 11.808 0.161 1.00 0.00 H new ATOM 45 N GLU A 4 0.279 11.072 1.629 1.00 0.00 N ATOM 46 CA GLU A 4 1.300 12.158 1.667 1.00 0.00 C ATOM 47 C GLU A 4 2.687 11.570 1.919 1.00 0.00 C ATOM 48 O GLU A 4 3.694 12.192 1.644 1.00 0.00 O ATOM 49 CB GLU A 4 0.953 13.140 2.787 1.00 0.00 C ATOM 50 CG GLU A 4 -0.553 13.407 2.782 1.00 0.00 C ATOM 51 CD GLU A 4 -0.829 14.778 3.400 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.861 14.862 4.616 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.004 15.721 2.646 1.00 0.00 O ATOM 0 H GLU A 4 -0.358 11.052 2.425 1.00 0.00 H new ATOM 0 HA GLU A 4 1.304 12.676 0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.258 12.732 3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.499 14.073 2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.936 13.372 1.762 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.073 12.631 3.344 1.00 0.00 H new ATOM 60 N GLN A 5 2.753 10.380 2.441 1.00 0.00 N ATOM 61 CA GLN A 5 4.082 9.765 2.707 1.00 0.00 C ATOM 62 C GLN A 5 4.542 8.988 1.470 1.00 0.00 C ATOM 63 O GLN A 5 5.717 8.933 1.167 1.00 0.00 O ATOM 64 CB GLN A 5 3.981 8.813 3.902 1.00 0.00 C ATOM 65 CG GLN A 5 3.641 9.605 5.168 1.00 0.00 C ATOM 66 CD GLN A 5 4.882 10.354 5.657 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.815 11.528 5.965 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.020 9.722 5.747 1.00 0.00 N ATOM 0 H GLN A 5 1.948 9.807 2.695 1.00 0.00 H new ATOM 0 HA GLN A 5 4.804 10.550 2.933 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.215 8.061 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.923 8.282 4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.836 10.311 4.962 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.282 8.930 5.945 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.078 8.737 5.489 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.852 10.213 6.075 1.00 0.00 H new ATOM 77 N CYS A 6 3.631 8.382 0.756 1.00 0.00 N ATOM 78 CA CYS A 6 4.037 7.608 -0.452 1.00 0.00 C ATOM 79 C CYS A 6 3.662 8.370 -1.727 1.00 0.00 C ATOM 80 O CYS A 6 4.425 8.420 -2.671 1.00 0.00 O ATOM 81 CB CYS A 6 3.342 6.244 -0.446 1.00 0.00 C ATOM 82 SG CYS A 6 3.638 5.437 1.145 1.00 0.00 S ATOM 0 H CYS A 6 2.631 8.389 0.955 1.00 0.00 H new ATOM 0 HA CYS A 6 5.118 7.468 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.272 6.366 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.722 5.625 -1.258 1.00 0.00 H new ATOM 87 N CYS A 7 2.494 8.953 -1.776 1.00 0.00 N ATOM 88 CA CYS A 7 2.099 9.688 -3.012 1.00 0.00 C ATOM 89 C CYS A 7 3.044 10.866 -3.246 1.00 0.00 C ATOM 90 O CYS A 7 3.121 11.398 -4.334 1.00 0.00 O ATOM 91 CB CYS A 7 0.673 10.221 -2.891 1.00 0.00 C ATOM 92 SG CYS A 7 0.080 10.653 -4.548 1.00 0.00 S ATOM 0 H CYS A 7 1.805 8.953 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 7 2.155 8.993 -3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.025 9.470 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.649 11.095 -2.240 1.00 0.00 H new ATOM 97 N THR A 8 3.763 11.282 -2.241 1.00 0.00 N ATOM 98 CA THR A 8 4.701 12.425 -2.429 1.00 0.00 C ATOM 99 C THR A 8 6.125 11.878 -2.494 1.00 0.00 C ATOM 100 O THR A 8 6.946 12.332 -3.267 1.00 0.00 O ATOM 101 CB THR A 8 4.576 13.404 -1.258 1.00 0.00 C ATOM 102 OG1 THR A 8 5.220 12.859 -0.114 1.00 0.00 O ATOM 103 CG2 THR A 8 3.098 13.648 -0.950 1.00 0.00 C ATOM 0 H THR A 8 3.743 10.883 -1.302 1.00 0.00 H new ATOM 0 HA THR A 8 4.460 12.953 -3.351 1.00 0.00 H new ATOM 0 HB THR A 8 5.049 14.350 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.663 13.009 0.678 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.010 14.345 -0.116 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.608 14.069 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.621 12.704 -0.686 1.00 0.00 H new ATOM 111 N SER A 9 6.415 10.892 -1.694 1.00 0.00 N ATOM 112 CA SER A 9 7.774 10.293 -1.706 1.00 0.00 C ATOM 113 C SER A 9 7.692 8.902 -2.335 1.00 0.00 C ATOM 114 O SER A 9 6.795 8.613 -3.102 1.00 0.00 O ATOM 115 CB SER A 9 8.294 10.189 -0.272 1.00 0.00 C ATOM 116 OG SER A 9 9.502 10.929 -0.157 1.00 0.00 O ATOM 0 H SER A 9 5.764 10.474 -1.029 1.00 0.00 H new ATOM 0 HA SER A 9 8.455 10.916 -2.286 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.550 10.574 0.426 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.467 9.145 -0.010 1.00 0.00 H new ATOM 0 HG SER A 9 9.838 10.866 0.762 1.00 0.00 H new ATOM 122 N ILE A 10 8.614 8.036 -2.025 1.00 0.00 N ATOM 123 CA ILE A 10 8.571 6.671 -2.618 1.00 0.00 C ATOM 124 C ILE A 10 8.706 5.627 -1.510 1.00 0.00 C ATOM 125 O ILE A 10 9.780 5.125 -1.246 1.00 0.00 O ATOM 126 CB ILE A 10 9.718 6.516 -3.614 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.861 7.805 -4.427 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.420 5.351 -4.556 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.599 8.025 -5.265 1.00 0.00 C ATOM 0 H ILE A 10 9.392 8.212 -1.390 1.00 0.00 H new ATOM 0 HA ILE A 10 7.621 6.526 -3.133 1.00 0.00 H new ATOM 0 HB ILE A 10 10.645 6.319 -3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.019 8.652 -3.760 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.735 7.743 -5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.238 5.240 -5.267 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.315 4.433 -3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.494 5.548 -5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.702 8.943 -5.843 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.461 7.183 -5.943 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.734 8.106 -4.606 1.00 0.00 H new ATOM 141 N CYS A 11 7.625 5.296 -0.859 1.00 0.00 N ATOM 142 CA CYS A 11 7.696 4.286 0.231 1.00 0.00 C ATOM 143 C CYS A 11 8.215 2.963 -0.329 1.00 0.00 C ATOM 144 O CYS A 11 8.341 2.786 -1.524 1.00 0.00 O ATOM 145 CB CYS A 11 6.303 4.060 0.822 1.00 0.00 C ATOM 146 SG CYS A 11 5.630 5.627 1.423 1.00 0.00 S ATOM 0 H CYS A 11 6.697 5.681 -1.035 1.00 0.00 H new ATOM 0 HA CYS A 11 8.369 4.651 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.642 3.636 0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.357 3.340 1.639 1.00 0.00 H new ATOM 151 N SER A 12 8.506 2.029 0.530 1.00 0.00 N ATOM 152 CA SER A 12 9.006 0.711 0.058 1.00 0.00 C ATOM 153 C SER A 12 7.955 -0.354 0.371 1.00 0.00 C ATOM 154 O SER A 12 7.273 -0.283 1.374 1.00 0.00 O ATOM 155 CB SER A 12 10.311 0.374 0.780 1.00 0.00 C ATOM 156 OG SER A 12 10.042 0.164 2.160 1.00 0.00 O ATOM 0 H SER A 12 8.419 2.122 1.542 1.00 0.00 H new ATOM 0 HA SER A 12 9.190 0.744 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.761 -0.519 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.029 1.185 0.657 1.00 0.00 H new ATOM 0 HG SER A 12 9.907 1.028 2.602 1.00 0.00 H new ATOM 162 N LEU A 13 7.814 -1.337 -0.477 1.00 0.00 N ATOM 163 CA LEU A 13 6.801 -2.400 -0.218 1.00 0.00 C ATOM 164 C LEU A 13 6.867 -2.801 1.257 1.00 0.00 C ATOM 165 O LEU A 13 5.890 -3.231 1.838 1.00 0.00 O ATOM 166 CB LEU A 13 7.095 -3.619 -1.096 1.00 0.00 C ATOM 167 CG LEU A 13 5.836 -4.007 -1.877 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.703 -3.107 -3.107 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.951 -5.465 -2.328 1.00 0.00 C ATOM 0 H LEU A 13 8.354 -1.450 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 13 5.806 -2.024 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.908 -3.395 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.423 -4.454 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 13 4.960 -3.887 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.807 -3.382 -3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.628 -2.067 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.579 -3.230 -3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.057 -5.745 -2.884 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.827 -5.580 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.052 -6.109 -1.455 1.00 0.00 H new ATOM 181 N TYR A 14 8.011 -2.650 1.869 1.00 0.00 N ATOM 182 CA TYR A 14 8.138 -3.009 3.309 1.00 0.00 C ATOM 183 C TYR A 14 7.204 -2.113 4.128 1.00 0.00 C ATOM 184 O TYR A 14 6.480 -2.575 4.987 1.00 0.00 O ATOM 185 CB TYR A 14 9.588 -2.800 3.763 1.00 0.00 C ATOM 186 CG TYR A 14 9.636 -2.781 5.310 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.338 -3.946 6.062 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.967 -1.595 6.008 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.377 -3.915 7.461 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.002 -1.581 7.406 1.00 0.00 C ATOM 191 CZ TYR A 14 9.709 -2.736 8.130 1.00 0.00 C ATOM 192 OH TYR A 14 9.747 -2.712 9.509 1.00 0.00 O ATOM 0 H TYR A 14 8.862 -2.294 1.433 1.00 0.00 H new ATOM 0 HA TYR A 14 7.866 -4.054 3.457 1.00 0.00 H new ATOM 0 HB2 TYR A 14 10.222 -3.598 3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.976 -1.863 3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.079 -4.862 5.552 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.194 -0.694 5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.149 -4.807 8.025 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.257 -0.671 7.928 1.00 0.00 H new ATOM 0 HH TYR A 14 9.996 -1.815 9.814 1.00 0.00 H new ATOM 202 N GLN A 15 7.210 -0.834 3.862 1.00 0.00 N ATOM 203 CA GLN A 15 6.315 0.086 4.618 1.00 0.00 C ATOM 204 C GLN A 15 4.862 -0.239 4.274 1.00 0.00 C ATOM 205 O GLN A 15 4.028 -0.400 5.143 1.00 0.00 O ATOM 206 CB GLN A 15 6.616 1.533 4.226 1.00 0.00 C ATOM 207 CG GLN A 15 8.040 1.888 4.652 1.00 0.00 C ATOM 208 CD GLN A 15 8.463 3.197 3.982 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.241 3.192 3.049 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.980 4.326 4.423 1.00 0.00 N ATOM 0 H GLN A 15 7.795 -0.388 3.155 1.00 0.00 H new ATOM 0 HA GLN A 15 6.481 -0.040 5.688 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.504 1.661 3.149 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.903 2.206 4.702 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.092 1.989 5.736 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.725 1.087 4.373 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.327 4.330 5.206 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.256 5.205 3.984 1.00 0.00 H new ATOM 219 N LEU A 16 4.553 -0.340 3.011 1.00 0.00 N ATOM 220 CA LEU A 16 3.156 -0.660 2.612 1.00 0.00 C ATOM 221 C LEU A 16 2.732 -1.963 3.280 1.00 0.00 C ATOM 222 O LEU A 16 1.580 -2.157 3.612 1.00 0.00 O ATOM 223 CB LEU A 16 3.080 -0.811 1.094 1.00 0.00 C ATOM 224 CG LEU A 16 3.014 0.572 0.453 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.378 1.252 0.568 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.636 0.432 -1.022 1.00 0.00 C ATOM 0 H LEU A 16 5.208 -0.215 2.239 1.00 0.00 H new ATOM 0 HA LEU A 16 2.490 0.144 2.925 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.951 -1.354 0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.202 -1.395 0.818 1.00 0.00 H new ATOM 0 HG LEU A 16 2.264 1.175 0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.332 2.240 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.647 1.351 1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.129 0.650 0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.589 1.420 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.386 -0.170 -1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.663 -0.053 -1.104 1.00 0.00 H new ATOM 238 N GLU A 17 3.656 -2.857 3.488 1.00 0.00 N ATOM 239 CA GLU A 17 3.311 -4.138 4.142 1.00 0.00 C ATOM 240 C GLU A 17 2.714 -3.842 5.518 1.00 0.00 C ATOM 241 O GLU A 17 1.818 -4.521 5.978 1.00 0.00 O ATOM 242 CB GLU A 17 4.581 -4.972 4.296 1.00 0.00 C ATOM 243 CG GLU A 17 4.909 -5.655 2.967 1.00 0.00 C ATOM 244 CD GLU A 17 4.814 -7.172 3.134 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.732 -7.648 3.433 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.825 -7.833 2.958 1.00 0.00 O ATOM 0 H GLU A 17 4.637 -2.751 3.231 1.00 0.00 H new ATOM 0 HA GLU A 17 2.587 -4.689 3.542 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.411 -4.336 4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.445 -5.720 5.077 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.218 -5.320 2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.911 -5.377 2.641 1.00 0.00 H new ATOM 253 N ASN A 18 3.201 -2.822 6.173 1.00 0.00 N ATOM 254 CA ASN A 18 2.661 -2.470 7.516 1.00 0.00 C ATOM 255 C ASN A 18 1.296 -1.800 7.352 1.00 0.00 C ATOM 256 O ASN A 18 0.484 -1.793 8.255 1.00 0.00 O ATOM 257 CB ASN A 18 3.622 -1.507 8.218 1.00 0.00 C ATOM 258 CG ASN A 18 3.223 -1.367 9.687 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.312 -2.313 10.445 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.783 -0.219 10.125 1.00 0.00 N ATOM 0 H ASN A 18 3.950 -2.218 5.835 1.00 0.00 H new ATOM 0 HA ASN A 18 2.555 -3.374 8.115 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.644 -1.877 8.142 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.598 -0.533 7.730 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.514 -0.116 11.103 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.708 0.575 9.489 1.00 0.00 H new ATOM 267 N TYR A 19 1.034 -1.239 6.202 1.00 0.00 N ATOM 268 CA TYR A 19 -0.282 -0.577 5.983 1.00 0.00 C ATOM 269 C TYR A 19 -1.398 -1.610 6.156 1.00 0.00 C ATOM 270 O TYR A 19 -2.557 -1.270 6.289 1.00 0.00 O ATOM 271 CB TYR A 19 -0.337 0.007 4.567 1.00 0.00 C ATOM 272 CG TYR A 19 0.775 1.097 4.423 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.660 1.392 5.504 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.942 1.824 3.216 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.653 2.368 5.361 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.940 2.794 3.096 1.00 0.00 C ATOM 277 CZ TYR A 19 2.793 3.066 4.163 1.00 0.00 C ATOM 278 OH TYR A 19 3.775 4.026 4.035 1.00 0.00 O ATOM 0 H TYR A 19 1.673 -1.211 5.408 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.411 0.228 6.707 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.190 -0.781 3.829 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.318 0.442 4.377 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.563 0.859 6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.289 1.625 2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.316 2.582 6.186 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.051 3.337 2.169 1.00 0.00 H new ATOM 0 HH TYR A 19 3.716 4.439 3.148 1.00 0.00 H new ATOM 288 N CYS A 20 -1.058 -2.871 6.158 1.00 0.00 N ATOM 289 CA CYS A 20 -2.101 -3.922 6.326 1.00 0.00 C ATOM 290 C CYS A 20 -2.248 -4.259 7.812 1.00 0.00 C ATOM 291 O CYS A 20 -2.161 -5.403 8.210 1.00 0.00 O ATOM 292 CB CYS A 20 -1.690 -5.179 5.553 1.00 0.00 C ATOM 293 SG CYS A 20 -1.240 -4.729 3.858 1.00 0.00 S ATOM 0 H CYS A 20 -0.105 -3.218 6.051 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.053 -3.556 5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.848 -5.663 6.047 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.510 -5.897 5.544 1.00 0.00 H new ATOM 298 N ASN A 21 -2.472 -3.270 8.635 1.00 0.00 N ATOM 299 CA ASN A 21 -2.624 -3.534 10.094 1.00 0.00 C ATOM 300 C ASN A 21 -4.108 -3.707 10.428 1.00 0.00 C ATOM 301 O ASN A 21 -4.889 -3.854 9.503 1.00 0.00 O ATOM 302 CB ASN A 21 -2.058 -2.356 10.890 1.00 0.00 C ATOM 303 CG ASN A 21 -2.492 -1.042 10.239 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.666 -0.732 10.190 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.587 -0.250 9.733 1.00 0.00 N ATOM 306 OXT ASN A 21 -4.437 -3.688 11.603 1.00 0.00 O ATOM 0 H ASN A 21 -2.556 -2.291 8.360 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.082 -4.443 10.356 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.411 -2.397 11.920 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.970 -2.415 10.923 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.865 0.629 9.297 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.601 -0.510 9.774 1.00 0.00 H new ATOM 314 N PHE B 22 10.497 -5.619 -4.881 1.00 0.00 N ATOM 315 CA PHE B 22 10.761 -4.530 -5.862 1.00 0.00 C ATOM 316 C PHE B 22 9.998 -3.268 -5.440 1.00 0.00 C ATOM 317 O PHE B 22 9.093 -3.321 -4.631 1.00 0.00 O ATOM 318 CB PHE B 22 10.324 -4.994 -7.263 1.00 0.00 C ATOM 319 CG PHE B 22 8.897 -4.580 -7.556 1.00 0.00 C ATOM 320 CD1 PHE B 22 7.861 -4.956 -6.690 1.00 0.00 C ATOM 321 CD2 PHE B 22 8.612 -3.820 -8.699 1.00 0.00 C ATOM 322 CE1 PHE B 22 6.541 -4.574 -6.967 1.00 0.00 C ATOM 323 CE2 PHE B 22 7.293 -3.437 -8.976 1.00 0.00 C ATOM 324 CZ PHE B 22 6.258 -3.815 -8.111 1.00 0.00 C ATOM 0 HA PHE B 22 11.825 -4.297 -5.888 1.00 0.00 H new ATOM 0 HB2 PHE B 22 10.990 -4.569 -8.014 1.00 0.00 H new ATOM 0 HB3 PHE B 22 10.413 -6.078 -7.334 1.00 0.00 H new ATOM 0 HD1 PHE B 22 8.080 -5.540 -5.809 1.00 0.00 H new ATOM 0 HD2 PHE B 22 9.410 -3.529 -9.367 1.00 0.00 H new ATOM 0 HE1 PHE B 22 5.743 -4.864 -6.300 1.00 0.00 H new ATOM 0 HE2 PHE B 22 7.074 -2.851 -9.856 1.00 0.00 H new ATOM 0 HZ PHE B 22 5.241 -3.521 -8.326 1.00 0.00 H new ATOM 336 N VAL B 23 10.357 -2.136 -5.981 1.00 0.00 N ATOM 337 CA VAL B 23 9.652 -0.877 -5.606 1.00 0.00 C ATOM 338 C VAL B 23 9.890 0.187 -6.680 1.00 0.00 C ATOM 339 O VAL B 23 10.192 -0.121 -7.816 1.00 0.00 O ATOM 340 CB VAL B 23 10.169 -0.397 -4.238 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.398 0.506 -4.405 1.00 0.00 C ATOM 342 CG2 VAL B 23 9.060 0.372 -3.514 1.00 0.00 C ATOM 0 H VAL B 23 11.106 -2.028 -6.665 1.00 0.00 H new ATOM 0 HA VAL B 23 8.580 -1.058 -5.534 1.00 0.00 H new ATOM 0 HB VAL B 23 10.459 -1.268 -3.651 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.745 0.833 -3.425 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.192 -0.049 -4.905 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.131 1.377 -5.004 1.00 0.00 H new ATOM 0 HG21 VAL B 23 9.426 0.712 -2.545 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.764 1.233 -4.113 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.200 -0.281 -3.368 1.00 0.00 H new ATOM 352 N ASN B 24 9.747 1.429 -6.308 1.00 0.00 N ATOM 353 CA ASN B 24 9.952 2.563 -7.263 1.00 0.00 C ATOM 354 C ASN B 24 8.635 2.891 -7.970 1.00 0.00 C ATOM 355 O ASN B 24 8.407 2.499 -9.098 1.00 0.00 O ATOM 356 CB ASN B 24 11.015 2.196 -8.301 1.00 0.00 C ATOM 357 CG ASN B 24 11.519 3.465 -8.993 1.00 0.00 C ATOM 358 OD1 ASN B 24 10.807 4.445 -9.085 1.00 0.00 O ATOM 359 ND2 ASN B 24 12.728 3.487 -9.487 1.00 0.00 N ATOM 0 H ASN B 24 9.491 1.715 -5.363 1.00 0.00 H new ATOM 0 HA ASN B 24 10.290 3.435 -6.704 1.00 0.00 H new ATOM 0 HB2 ASN B 24 11.845 1.679 -7.819 1.00 0.00 H new ATOM 0 HB3 ASN B 24 10.597 1.510 -9.038 1.00 0.00 H new ATOM 0 HD21 ASN B 24 13.074 4.327 -9.950 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.326 2.664 -9.410 1.00 0.00 H new ATOM 366 N GLN B 25 7.769 3.612 -7.313 1.00 0.00 N ATOM 367 CA GLN B 25 6.467 3.976 -7.943 1.00 0.00 C ATOM 368 C GLN B 25 5.851 5.173 -7.207 1.00 0.00 C ATOM 369 O GLN B 25 6.442 5.729 -6.303 1.00 0.00 O ATOM 370 CB GLN B 25 5.515 2.781 -7.870 1.00 0.00 C ATOM 371 CG GLN B 25 4.835 2.590 -9.227 1.00 0.00 C ATOM 372 CD GLN B 25 4.095 1.252 -9.243 1.00 0.00 C ATOM 373 OE1 GLN B 25 4.655 0.240 -9.614 1.00 0.00 O ATOM 374 NE2 GLN B 25 2.851 1.204 -8.852 1.00 0.00 N ATOM 0 H GLN B 25 7.906 3.966 -6.366 1.00 0.00 H new ATOM 0 HA GLN B 25 6.633 4.245 -8.986 1.00 0.00 H new ATOM 0 HB2 GLN B 25 6.064 1.880 -7.596 1.00 0.00 H new ATOM 0 HB3 GLN B 25 4.766 2.945 -7.095 1.00 0.00 H new ATOM 0 HG2 GLN B 25 4.137 3.406 -9.414 1.00 0.00 H new ATOM 0 HG3 GLN B 25 5.577 2.617 -10.025 1.00 0.00 H new ATOM 0 HE21 GLN B 25 2.381 2.054 -8.541 1.00 0.00 H new ATOM 0 HE22 GLN B 25 2.348 0.316 -8.858 1.00 0.00 H new ATOM 383 N HIS B 26 4.666 5.570 -7.590 1.00 0.00 N ATOM 384 CA HIS B 26 4.003 6.727 -6.919 1.00 0.00 C ATOM 385 C HIS B 26 2.497 6.432 -6.874 1.00 0.00 C ATOM 386 O HIS B 26 1.985 5.736 -7.729 1.00 0.00 O ATOM 387 CB HIS B 26 4.270 7.992 -7.739 1.00 0.00 C ATOM 388 CG HIS B 26 4.649 9.123 -6.825 1.00 0.00 C ATOM 389 ND1 HIS B 26 5.526 8.929 -5.779 1.00 0.00 N ATOM 390 CD2 HIS B 26 4.311 10.448 -6.837 1.00 0.00 C ATOM 391 CE1 HIS B 26 5.700 10.123 -5.197 1.00 0.00 C ATOM 392 NE2 HIS B 26 4.978 11.084 -5.810 1.00 0.00 N ATOM 0 H HIS B 26 4.127 5.141 -8.342 1.00 0.00 H new ATOM 0 HA HIS B 26 4.386 6.876 -5.909 1.00 0.00 H new ATOM 0 HB2 HIS B 26 5.070 7.809 -8.456 1.00 0.00 H new ATOM 0 HB3 HIS B 26 3.382 8.258 -8.313 1.00 0.00 H new ATOM 0 HD2 HIS B 26 3.634 10.919 -7.535 1.00 0.00 H new ATOM 0 HE1 HIS B 26 6.339 10.295 -4.343 1.00 0.00 H new ATOM 0 HE2 HIS B 26 4.934 12.073 -5.565 1.00 0.00 H new ATOM 400 N LEU B 27 1.776 6.909 -5.889 1.00 0.00 N ATOM 401 CA LEU B 27 0.315 6.574 -5.851 1.00 0.00 C ATOM 402 C LEU B 27 -0.483 7.519 -4.940 1.00 0.00 C ATOM 403 O LEU B 27 0.002 8.003 -3.944 1.00 0.00 O ATOM 404 CB LEU B 27 0.145 5.140 -5.334 1.00 0.00 C ATOM 405 CG LEU B 27 1.378 4.708 -4.524 1.00 0.00 C ATOM 406 CD1 LEU B 27 1.677 5.725 -3.419 1.00 0.00 C ATOM 407 CD2 LEU B 27 1.103 3.354 -3.883 1.00 0.00 C ATOM 0 H LEU B 27 2.120 7.498 -5.131 1.00 0.00 H new ATOM 0 HA LEU B 27 -0.071 6.682 -6.865 1.00 0.00 H new ATOM 0 HB2 LEU B 27 -0.747 5.075 -4.711 1.00 0.00 H new ATOM 0 HB3 LEU B 27 -0.002 4.460 -6.173 1.00 0.00 H new ATOM 0 HG LEU B 27 2.235 4.647 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU B 27 2.553 5.403 -2.856 1.00 0.00 H new ATOM 0 HD12 LEU B 27 1.871 6.701 -3.865 1.00 0.00 H new ATOM 0 HD13 LEU B 27 0.820 5.796 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU B 27 1.973 3.041 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU B 27 0.240 3.433 -3.222 1.00 0.00 H new ATOM 0 HD23 LEU B 27 0.899 2.618 -4.661 1.00 0.00 H new ATOM 419 N CYS B 28 -1.733 7.737 -5.269 1.00 0.00 N ATOM 420 CA CYS B 28 -2.616 8.600 -4.426 1.00 0.00 C ATOM 421 C CYS B 28 -3.979 7.917 -4.257 1.00 0.00 C ATOM 422 O CYS B 28 -4.362 7.079 -5.049 1.00 0.00 O ATOM 423 CB CYS B 28 -2.831 9.967 -5.087 1.00 0.00 C ATOM 424 SG CYS B 28 -1.828 11.230 -4.259 1.00 0.00 S ATOM 0 H CYS B 28 -2.184 7.348 -6.097 1.00 0.00 H new ATOM 0 HA CYS B 28 -2.136 8.744 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -2.563 9.914 -6.142 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -3.885 10.240 -5.039 1.00 0.00 H new ATOM 429 N GLY B 29 -4.705 8.293 -3.234 1.00 0.00 N ATOM 430 CA GLY B 29 -6.064 7.714 -2.971 1.00 0.00 C ATOM 431 C GLY B 29 -6.220 6.308 -3.569 1.00 0.00 C ATOM 432 O GLY B 29 -5.519 5.384 -3.213 1.00 0.00 O ATOM 0 H GLY B 29 -4.408 8.992 -2.554 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -6.237 7.671 -1.896 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -6.825 8.372 -3.390 1.00 0.00 H new ATOM 436 N SER B 30 -7.161 6.148 -4.463 1.00 0.00 N ATOM 437 CA SER B 30 -7.412 4.814 -5.090 1.00 0.00 C ATOM 438 C SER B 30 -6.099 4.050 -5.293 1.00 0.00 C ATOM 439 O SER B 30 -5.936 2.950 -4.805 1.00 0.00 O ATOM 440 CB SER B 30 -8.099 5.020 -6.441 1.00 0.00 C ATOM 441 OG SER B 30 -9.335 5.694 -6.241 1.00 0.00 O ATOM 0 H SER B 30 -7.775 6.894 -4.790 1.00 0.00 H new ATOM 0 HA SER B 30 -8.050 4.228 -4.429 1.00 0.00 H new ATOM 0 HB2 SER B 30 -7.458 5.601 -7.103 1.00 0.00 H new ATOM 0 HB3 SER B 30 -8.270 4.059 -6.926 1.00 0.00 H new ATOM 0 HG SER B 30 -9.777 5.829 -7.105 1.00 0.00 H new ATOM 447 N ASP B 31 -5.162 4.612 -6.010 1.00 0.00 N ATOM 448 CA ASP B 31 -3.874 3.893 -6.229 1.00 0.00 C ATOM 449 C ASP B 31 -3.397 3.309 -4.903 1.00 0.00 C ATOM 450 O ASP B 31 -2.967 2.175 -4.833 1.00 0.00 O ATOM 451 CB ASP B 31 -2.818 4.860 -6.762 1.00 0.00 C ATOM 452 CG ASP B 31 -3.399 5.660 -7.928 1.00 0.00 C ATOM 453 OD1 ASP B 31 -4.443 6.263 -7.744 1.00 0.00 O ATOM 454 OD2 ASP B 31 -2.791 5.654 -8.986 1.00 0.00 O ATOM 0 H ASP B 31 -5.232 5.530 -6.450 1.00 0.00 H new ATOM 0 HA ASP B 31 -4.027 3.095 -6.956 1.00 0.00 H new ATOM 0 HB2 ASP B 31 -2.495 5.535 -5.969 1.00 0.00 H new ATOM 0 HB3 ASP B 31 -1.937 4.308 -7.089 1.00 0.00 H new ATOM 459 N LEU B 32 -3.474 4.070 -3.844 1.00 0.00 N ATOM 460 CA LEU B 32 -3.026 3.540 -2.527 1.00 0.00 C ATOM 461 C LEU B 32 -3.756 2.229 -2.245 1.00 0.00 C ATOM 462 O LEU B 32 -3.152 1.176 -2.185 1.00 0.00 O ATOM 463 CB LEU B 32 -3.339 4.553 -1.421 1.00 0.00 C ATOM 464 CG LEU B 32 -2.077 5.344 -1.076 1.00 0.00 C ATOM 465 CD1 LEU B 32 -1.379 5.779 -2.366 1.00 0.00 C ATOM 466 CD2 LEU B 32 -2.461 6.580 -0.261 1.00 0.00 C ATOM 0 H LEU B 32 -3.825 5.028 -3.835 1.00 0.00 H new ATOM 0 HA LEU B 32 -1.950 3.367 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -4.127 5.231 -1.748 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -3.710 4.037 -0.536 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.402 4.718 -0.493 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -0.479 6.343 -2.120 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -1.108 4.898 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -2.052 6.406 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -1.563 7.146 -0.013 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -3.135 7.206 -0.845 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -2.959 6.270 0.658 1.00 0.00 H new ATOM 478 N VAL B 33 -5.051 2.275 -2.079 1.00 0.00 N ATOM 479 CA VAL B 33 -5.801 1.015 -1.811 1.00 0.00 C ATOM 480 C VAL B 33 -5.424 -0.016 -2.873 1.00 0.00 C ATOM 481 O VAL B 33 -5.498 -1.208 -2.653 1.00 0.00 O ATOM 482 CB VAL B 33 -7.307 1.279 -1.860 1.00 0.00 C ATOM 483 CG1 VAL B 33 -7.710 2.156 -0.678 1.00 0.00 C ATOM 484 CG2 VAL B 33 -7.663 1.996 -3.163 1.00 0.00 C ATOM 0 H VAL B 33 -5.617 3.123 -2.117 1.00 0.00 H new ATOM 0 HA VAL B 33 -5.545 0.640 -0.820 1.00 0.00 H new ATOM 0 HB VAL B 33 -7.839 0.329 -1.810 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -8.783 2.344 -0.713 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -7.461 1.648 0.254 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -7.174 3.104 -0.729 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -8.737 2.182 -3.194 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -7.128 2.945 -3.214 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -7.378 1.373 -4.011 1.00 0.00 H new ATOM 494 N GLU B 34 -5.004 0.437 -4.024 1.00 0.00 N ATOM 495 CA GLU B 34 -4.605 -0.511 -5.096 1.00 0.00 C ATOM 496 C GLU B 34 -3.197 -1.022 -4.795 1.00 0.00 C ATOM 497 O GLU B 34 -2.978 -2.207 -4.634 1.00 0.00 O ATOM 498 CB GLU B 34 -4.623 0.210 -6.447 1.00 0.00 C ATOM 499 CG GLU B 34 -5.908 -0.142 -7.200 1.00 0.00 C ATOM 500 CD GLU B 34 -5.595 -0.319 -8.688 1.00 0.00 C ATOM 501 OE1 GLU B 34 -4.661 0.310 -9.156 1.00 0.00 O ATOM 502 OE2 GLU B 34 -6.296 -1.081 -9.334 1.00 0.00 O ATOM 0 H GLU B 34 -4.921 1.425 -4.265 1.00 0.00 H new ATOM 0 HA GLU B 34 -5.300 -1.350 -5.135 1.00 0.00 H new ATOM 0 HB2 GLU B 34 -4.562 1.288 -6.296 1.00 0.00 H new ATOM 0 HB3 GLU B 34 -3.753 -0.079 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -6.339 -1.058 -6.797 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -6.649 0.646 -7.064 1.00 0.00 H new ATOM 509 N ALA B 35 -2.240 -0.137 -4.692 1.00 0.00 N ATOM 510 CA ALA B 35 -0.857 -0.581 -4.373 1.00 0.00 C ATOM 511 C ALA B 35 -0.884 -1.277 -3.012 1.00 0.00 C ATOM 512 O ALA B 35 -0.229 -2.275 -2.794 1.00 0.00 O ATOM 513 CB ALA B 35 0.074 0.630 -4.312 1.00 0.00 C ATOM 0 H ALA B 35 -2.358 0.869 -4.815 1.00 0.00 H new ATOM 0 HA ALA B 35 -0.493 -1.263 -5.141 1.00 0.00 H new ATOM 0 HB1 ALA B 35 1.086 0.300 -4.078 1.00 0.00 H new ATOM 0 HB2 ALA B 35 0.072 1.139 -5.276 1.00 0.00 H new ATOM 0 HB3 ALA B 35 -0.272 1.316 -3.539 1.00 0.00 H new ATOM 519 N LEU B 36 -1.661 -0.754 -2.100 1.00 0.00 N ATOM 520 CA LEU B 36 -1.769 -1.371 -0.748 1.00 0.00 C ATOM 521 C LEU B 36 -2.317 -2.790 -0.898 1.00 0.00 C ATOM 522 O LEU B 36 -1.981 -3.692 -0.153 1.00 0.00 O ATOM 523 CB LEU B 36 -2.756 -0.548 0.093 1.00 0.00 C ATOM 524 CG LEU B 36 -2.108 0.744 0.618 1.00 0.00 C ATOM 525 CD1 LEU B 36 -1.640 0.521 2.054 1.00 0.00 C ATOM 526 CD2 LEU B 36 -0.909 1.151 -0.252 1.00 0.00 C ATOM 0 H LEU B 36 -2.230 0.082 -2.237 1.00 0.00 H new ATOM 0 HA LEU B 36 -0.792 -1.394 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -3.630 -0.299 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -3.108 -1.147 0.933 1.00 0.00 H new ATOM 0 HG LEU B 36 -2.847 1.545 0.582 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -1.179 1.434 2.432 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.494 0.260 2.679 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -0.912 -0.290 2.078 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.469 2.068 0.141 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -0.163 0.356 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -1.243 1.319 -1.276 1.00 0.00 H new ATOM 538 N TYR B 37 -3.175 -2.978 -1.859 1.00 0.00 N ATOM 539 CA TYR B 37 -3.783 -4.319 -2.084 1.00 0.00 C ATOM 540 C TYR B 37 -2.761 -5.251 -2.738 1.00 0.00 C ATOM 541 O TYR B 37 -2.763 -6.444 -2.511 1.00 0.00 O ATOM 542 CB TYR B 37 -5.004 -4.172 -2.998 1.00 0.00 C ATOM 543 CG TYR B 37 -5.476 -5.578 -3.435 1.00 0.00 C ATOM 544 CD1 TYR B 37 -5.732 -6.586 -2.471 1.00 0.00 C ATOM 545 CD2 TYR B 37 -5.654 -5.893 -4.803 1.00 0.00 C ATOM 546 CE1 TYR B 37 -6.154 -7.860 -2.872 1.00 0.00 C ATOM 547 CE2 TYR B 37 -6.076 -7.172 -5.188 1.00 0.00 C ATOM 548 CZ TYR B 37 -6.326 -8.151 -4.225 1.00 0.00 C ATOM 549 OH TYR B 37 -6.743 -9.409 -4.612 1.00 0.00 O ATOM 0 H TYR B 37 -3.485 -2.253 -2.506 1.00 0.00 H new ATOM 0 HA TYR B 37 -4.089 -4.743 -1.128 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -5.806 -3.651 -2.475 1.00 0.00 H new ATOM 0 HB3 TYR B 37 -4.751 -3.571 -3.871 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -5.601 -6.370 -1.421 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -5.463 -5.142 -5.555 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -6.347 -8.621 -2.130 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -6.209 -7.402 -6.235 1.00 0.00 H new ATOM 0 HH TYR B 37 -6.814 -9.444 -5.589 1.00 0.00 H new ATOM 559 N LEU B 38 -1.882 -4.717 -3.540 1.00 0.00 N ATOM 560 CA LEU B 38 -0.857 -5.585 -4.196 1.00 0.00 C ATOM 561 C LEU B 38 0.132 -6.057 -3.134 1.00 0.00 C ATOM 562 O LEU B 38 0.247 -7.233 -2.852 1.00 0.00 O ATOM 563 CB LEU B 38 -0.088 -4.825 -5.287 1.00 0.00 C ATOM 564 CG LEU B 38 -0.886 -3.613 -5.758 1.00 0.00 C ATOM 565 CD1 LEU B 38 -0.120 -2.895 -6.869 1.00 0.00 C ATOM 566 CD2 LEU B 38 -2.248 -4.062 -6.287 1.00 0.00 C ATOM 0 H LEU B 38 -1.827 -3.725 -3.770 1.00 0.00 H new ATOM 0 HA LEU B 38 -1.366 -6.428 -4.663 1.00 0.00 H new ATOM 0 HB2 LEU B 38 0.879 -4.503 -4.901 1.00 0.00 H new ATOM 0 HB3 LEU B 38 0.109 -5.488 -6.130 1.00 0.00 H new ATOM 0 HG LEU B 38 -1.032 -2.933 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU B 38 -0.691 -2.030 -7.204 1.00 0.00 H new ATOM 0 HD12 LEU B 38 0.848 -2.566 -6.490 1.00 0.00 H new ATOM 0 HD13 LEU B 38 0.031 -3.577 -7.706 1.00 0.00 H new ATOM 0 HD21 LEU B 38 -2.813 -3.192 -6.622 1.00 0.00 H new ATOM 0 HD22 LEU B 38 -2.106 -4.746 -7.123 1.00 0.00 H new ATOM 0 HD23 LEU B 38 -2.798 -4.568 -5.493 1.00 0.00 H new ATOM 578 N VAL B 39 0.842 -5.142 -2.536 1.00 0.00 N ATOM 579 CA VAL B 39 1.817 -5.530 -1.484 1.00 0.00 C ATOM 580 C VAL B 39 1.149 -6.535 -0.542 1.00 0.00 C ATOM 581 O VAL B 39 1.799 -7.356 0.072 1.00 0.00 O ATOM 582 CB VAL B 39 2.244 -4.283 -0.701 1.00 0.00 C ATOM 583 CG1 VAL B 39 2.485 -3.128 -1.675 1.00 0.00 C ATOM 584 CG2 VAL B 39 1.142 -3.888 0.287 1.00 0.00 C ATOM 0 H VAL B 39 0.788 -4.142 -2.731 1.00 0.00 H new ATOM 0 HA VAL B 39 2.699 -5.983 -1.937 1.00 0.00 H new ATOM 0 HB VAL B 39 3.161 -4.501 -0.153 1.00 0.00 H new ATOM 0 HG11 VAL B 39 2.789 -2.241 -1.119 1.00 0.00 H new ATOM 0 HG12 VAL B 39 3.272 -3.403 -2.378 1.00 0.00 H new ATOM 0 HG13 VAL B 39 1.567 -2.916 -2.223 1.00 0.00 H new ATOM 0 HG21 VAL B 39 1.451 -3.001 0.841 1.00 0.00 H new ATOM 0 HG22 VAL B 39 0.223 -3.673 -0.259 1.00 0.00 H new ATOM 0 HG23 VAL B 39 0.967 -4.708 0.983 1.00 0.00 H new ATOM 594 N CYS B 40 -0.151 -6.469 -0.428 1.00 0.00 N ATOM 595 CA CYS B 40 -0.871 -7.414 0.470 1.00 0.00 C ATOM 596 C CYS B 40 -1.850 -8.255 -0.351 1.00 0.00 C ATOM 597 O CYS B 40 -2.933 -8.573 0.099 1.00 0.00 O ATOM 598 CB CYS B 40 -1.643 -6.624 1.529 1.00 0.00 C ATOM 599 SG CYS B 40 -0.633 -6.467 3.024 1.00 0.00 S ATOM 0 H CYS B 40 -0.744 -5.800 -0.919 1.00 0.00 H new ATOM 0 HA CYS B 40 -0.150 -8.070 0.958 1.00 0.00 H new ATOM 0 HB2 CYS B 40 -1.899 -5.636 1.146 1.00 0.00 H new ATOM 0 HB3 CYS B 40 -2.581 -7.129 1.762 1.00 0.00 H new ATOM 604 N GLY B 41 -1.480 -8.616 -1.552 1.00 0.00 N ATOM 605 CA GLY B 41 -2.391 -9.436 -2.402 1.00 0.00 C ATOM 606 C GLY B 41 -3.063 -10.516 -1.551 1.00 0.00 C ATOM 607 O GLY B 41 -4.267 -10.524 -1.383 1.00 0.00 O ATOM 0 H GLY B 41 -0.586 -8.378 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY B 41 -3.147 -8.799 -2.860 1.00 0.00 H new ATOM 0 HA3 GLY B 41 -1.828 -9.897 -3.214 1.00 0.00 H new ATOM 611 N GLU B 42 -2.301 -11.430 -1.012 1.00 0.00 N ATOM 612 CA GLU B 42 -2.912 -12.504 -0.177 1.00 0.00 C ATOM 613 C GLU B 42 -2.291 -12.495 1.221 1.00 0.00 C ATOM 614 O GLU B 42 -2.879 -12.968 2.173 1.00 0.00 O ATOM 615 CB GLU B 42 -2.672 -13.865 -0.833 1.00 0.00 C ATOM 616 CG GLU B 42 -1.170 -14.092 -1.015 1.00 0.00 C ATOM 617 CD GLU B 42 -0.915 -14.735 -2.380 1.00 0.00 C ATOM 618 OE1 GLU B 42 -1.872 -14.916 -3.115 1.00 0.00 O ATOM 619 OE2 GLU B 42 0.231 -15.038 -2.666 1.00 0.00 O ATOM 0 H GLU B 42 -1.287 -11.479 -1.113 1.00 0.00 H new ATOM 0 HA GLU B 42 -3.984 -12.324 -0.095 1.00 0.00 H new ATOM 0 HB2 GLU B 42 -3.097 -14.657 -0.216 1.00 0.00 H new ATOM 0 HB3 GLU B 42 -3.176 -13.908 -1.799 1.00 0.00 H new ATOM 0 HG2 GLU B 42 -0.636 -13.144 -0.942 1.00 0.00 H new ATOM 0 HG3 GLU B 42 -0.789 -14.735 -0.221 1.00 0.00 H new ATOM 626 N ARG B 43 -1.109 -11.963 1.354 1.00 0.00 N ATOM 627 CA ARG B 43 -0.458 -11.928 2.693 1.00 0.00 C ATOM 628 C ARG B 43 -1.004 -10.745 3.494 1.00 0.00 C ATOM 629 O ARG B 43 -0.756 -9.599 3.178 1.00 0.00 O ATOM 630 CB ARG B 43 1.056 -11.785 2.522 1.00 0.00 C ATOM 631 CG ARG B 43 1.374 -10.527 1.711 1.00 0.00 C ATOM 632 CD ARG B 43 2.333 -9.635 2.502 1.00 0.00 C ATOM 633 NE ARG B 43 3.618 -10.357 2.729 1.00 0.00 N ATOM 634 CZ ARG B 43 4.586 -10.258 1.858 1.00 0.00 C ATOM 635 NH1 ARG B 43 4.354 -9.746 0.680 1.00 0.00 N ATOM 636 NH2 ARG B 43 5.786 -10.668 2.166 1.00 0.00 N ATOM 0 H ARG B 43 -0.566 -11.551 0.595 1.00 0.00 H new ATOM 0 HA ARG B 43 -0.672 -12.853 3.228 1.00 0.00 H new ATOM 0 HB2 ARG B 43 1.537 -11.729 3.499 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.458 -12.664 2.018 1.00 0.00 H new ATOM 0 HG2 ARG B 43 1.821 -10.801 0.756 1.00 0.00 H new ATOM 0 HG3 ARG B 43 0.456 -9.984 1.489 1.00 0.00 H new ATOM 0 HD2 ARG B 43 2.516 -8.709 1.957 1.00 0.00 H new ATOM 0 HD3 ARG B 43 1.885 -9.360 3.457 1.00 0.00 H new ATOM 0 HE ARG B 43 3.741 -10.928 3.565 1.00 0.00 H new ATOM 0 HH11 ARG B 43 3.417 -9.423 0.440 1.00 0.00 H new ATOM 0 HH12 ARG B 43 5.110 -9.669 -0.000 1.00 0.00 H new ATOM 0 HH21 ARG B 43 5.968 -11.066 3.087 1.00 0.00 H new ATOM 0 HH22 ARG B 43 6.542 -10.591 1.485 1.00 0.00 H new ATOM 650 N GLY B 44 -1.749 -11.016 4.530 1.00 0.00 N ATOM 651 CA GLY B 44 -2.314 -9.909 5.353 1.00 0.00 C ATOM 652 C GLY B 44 -3.268 -9.071 4.499 1.00 0.00 C ATOM 653 O GLY B 44 -2.866 -8.129 3.846 1.00 0.00 O ATOM 0 H GLY B 44 -1.991 -11.956 4.843 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.843 -10.316 6.215 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -1.510 -9.283 5.740 1.00 0.00 H new ATOM 657 N GLY B 45 -4.530 -9.406 4.498 1.00 0.00 N ATOM 658 CA GLY B 45 -5.509 -8.627 3.685 1.00 0.00 C ATOM 659 C GLY B 45 -6.791 -8.415 4.493 1.00 0.00 C ATOM 660 O GLY B 45 -7.541 -9.338 4.739 1.00 0.00 O ATOM 0 H GLY B 45 -4.926 -10.185 5.025 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -5.080 -7.665 3.404 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -5.733 -9.158 2.760 1.00 0.00 H new ATOM 664 N PHE B 46 -7.047 -7.204 4.906 1.00 0.00 N ATOM 665 CA PHE B 46 -8.280 -6.931 5.698 1.00 0.00 C ATOM 666 C PHE B 46 -8.600 -5.437 5.641 1.00 0.00 C ATOM 667 O PHE B 46 -9.268 -4.902 6.503 1.00 0.00 O ATOM 668 CB PHE B 46 -8.053 -7.348 7.152 1.00 0.00 C ATOM 669 CG PHE B 46 -9.421 -7.775 7.771 1.00 0.00 C ATOM 670 CD1 PHE B 46 -10.653 -7.473 7.113 1.00 0.00 C ATOM 671 CD2 PHE B 46 -9.482 -8.474 9.002 1.00 0.00 C ATOM 672 CE1 PHE B 46 -11.873 -7.860 7.681 1.00 0.00 C ATOM 673 CE2 PHE B 46 -10.714 -8.852 9.550 1.00 0.00 C ATOM 674 CZ PHE B 46 -11.903 -8.545 8.893 1.00 0.00 C ATOM 0 H PHE B 46 -6.456 -6.392 4.729 1.00 0.00 H new ATOM 0 HA PHE B 46 -9.113 -7.498 5.283 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.342 -8.173 7.202 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -7.623 -6.522 7.719 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -10.643 -6.943 6.172 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.568 -8.718 9.523 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -12.798 -7.625 7.175 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -10.742 -9.385 10.489 1.00 0.00 H new ATOM 0 HZ PHE B 46 -12.849 -8.838 9.324 1.00 0.00 H new ATOM 684 N TYR B 47 -8.129 -4.759 4.631 1.00 0.00 N ATOM 685 CA TYR B 47 -8.407 -3.300 4.518 1.00 0.00 C ATOM 686 C TYR B 47 -9.843 -3.094 4.037 1.00 0.00 C ATOM 687 O TYR B 47 -10.399 -2.020 4.152 1.00 0.00 O ATOM 688 CB TYR B 47 -7.440 -2.672 3.513 1.00 0.00 C ATOM 689 CG TYR B 47 -7.330 -1.142 3.806 1.00 0.00 C ATOM 690 CD1 TYR B 47 -8.343 -0.237 3.378 1.00 0.00 C ATOM 691 CD2 TYR B 47 -6.220 -0.608 4.516 1.00 0.00 C ATOM 692 CE1 TYR B 47 -8.235 1.133 3.649 1.00 0.00 C ATOM 693 CE2 TYR B 47 -6.132 0.766 4.774 1.00 0.00 C ATOM 694 CZ TYR B 47 -7.135 1.631 4.341 1.00 0.00 C ATOM 695 OH TYR B 47 -7.037 2.983 4.599 1.00 0.00 O ATOM 0 H TYR B 47 -7.563 -5.153 3.879 1.00 0.00 H new ATOM 0 HA TYR B 47 -8.276 -2.828 5.492 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -6.459 -3.142 3.589 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -7.794 -2.837 2.495 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -9.202 -0.610 2.840 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -5.437 -1.268 4.860 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -9.011 1.808 3.319 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -5.281 1.157 5.312 1.00 0.00 H new ATOM 0 HH TYR B 47 -6.209 3.163 5.092 1.00 0.00 H new