USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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: B 34 GLN : amide:sc= 0.53 K(o=1.1,f=-0.95) USER MOD Set 1.2: B 40 HIS : no HE2:sc= 0.538 K(o=1.1,f=-3.6!) USER MOD Set 2.1: A 12 SER OG : rot -69:sc= 0.575 USER MOD Set 2.2: B 33 ASN : amide:sc= 0.56 K(o=1.1,f=-3.1) USER MOD Set 3.1: A 5 GLN : amide:sc= -0.129 K(o=-0.13,f=-1.2) USER MOD Set 3.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 141:sc= 0.00521 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -80:sc= 1.22 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 15 GLN : amide:sc=-0.00607 K(o=-0.0061,f=-0.52) USER MOD Single : A 18 ASN : amide:sc=-0.00457 X(o=-0.0046,f=-0.0053) USER MOD Single : A 21 ASN : amide:sc=-0.00937 K(o=-0.0094,f=-1.2) USER MOD Single : B 35 HIS : no HE2:sc= 0.195 K(o=0.2,f=-1.3) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.358 1.573 -2.702 1.00 25.00 N ATOM 2 CA GLY A 1 4.054 1.128 -1.515 1.00 25.00 C ATOM 3 C GLY A 1 4.698 -0.211 -1.678 1.00 25.00 C ATOM 4 O GLY A 1 4.128 -1.111 -2.268 1.00 25.00 O ATOM 0 H1 GLY A 1 2.475 2.049 -2.429 1.00 25.00 H new ATOM 0 H2 GLY A 1 3.960 2.237 -3.229 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.137 0.753 -3.303 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.816 1.861 -1.252 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.351 1.087 -0.683 1.00 25.00 H new ATOM 9 N ILE A 2 5.928 -0.343 -1.099 1.00 25.00 N ATOM 10 CA ILE A 2 6.694 -1.604 -1.254 1.00 25.00 C ATOM 11 C ILE A 2 5.959 -2.797 -0.721 1.00 25.00 C ATOM 12 O ILE A 2 6.003 -3.881 -1.290 1.00 25.00 O ATOM 13 CB ILE A 2 8.134 -1.513 -0.549 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.975 -2.814 -0.773 1.00 25.00 C ATOM 15 CG2 ILE A 2 8.013 -1.223 1.015 1.00 25.00 C ATOM 16 CD1 ILE A 2 10.397 -2.778 -0.274 1.00 25.00 C ATOM 0 H ILE A 2 6.389 0.378 -0.545 1.00 25.00 H new ATOM 0 HA ILE A 2 6.825 -1.736 -2.328 1.00 25.00 H new ATOM 0 HB ILE A 2 8.650 -0.677 -1.021 1.00 25.00 H new ATOM 0 HG12 ILE A 2 8.461 -3.643 -0.286 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.991 -3.032 -1.841 1.00 25.00 H new ATOM 0 HG21 ILE A 2 9.010 -1.169 1.453 1.00 25.00 H new ATOM 0 HG22 ILE A 2 7.497 -0.276 1.171 1.00 25.00 H new ATOM 0 HG23 ILE A 2 7.450 -2.026 1.491 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.880 -3.732 -0.484 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.939 -1.978 -0.778 1.00 25.00 H new ATOM 0 HD13 ILE A 2 10.401 -2.598 0.801 1.00 25.00 H new ATOM 28 N VAL A 3 5.197 -2.582 0.349 1.00 25.00 N ATOM 29 CA VAL A 3 4.559 -3.724 0.974 1.00 25.00 C ATOM 30 C VAL A 3 3.511 -4.257 0.089 1.00 25.00 C ATOM 31 O VAL A 3 3.516 -5.432 -0.233 1.00 25.00 O ATOM 32 CB VAL A 3 3.892 -3.388 2.344 1.00 25.00 C ATOM 33 CG1 VAL A 3 3.227 -4.670 2.932 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.974 -2.829 3.322 1.00 25.00 C ATOM 0 H VAL A 3 5.015 -1.675 0.779 1.00 25.00 H new ATOM 0 HA VAL A 3 5.352 -4.451 1.149 1.00 25.00 H new ATOM 0 HB VAL A 3 3.120 -2.631 2.205 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.762 -4.432 3.889 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.468 -5.036 2.241 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.986 -5.439 3.078 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.511 -2.593 4.280 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.753 -3.577 3.469 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.414 -1.926 2.900 1.00 25.00 H new ATOM 44 N GLU A 4 2.563 -3.416 -0.307 1.00 25.00 N ATOM 45 CA GLU A 4 1.452 -3.841 -1.187 1.00 25.00 C ATOM 46 C GLU A 4 1.954 -4.297 -2.540 1.00 25.00 C ATOM 47 O GLU A 4 1.351 -5.185 -3.126 1.00 25.00 O ATOM 48 CB GLU A 4 0.412 -2.725 -1.298 1.00 25.00 C ATOM 49 CG GLU A 4 0.923 -1.488 -2.073 1.00 25.00 C ATOM 50 CD GLU A 4 -0.095 -0.391 -2.186 1.00 25.00 C ATOM 51 OE1 GLU A 4 0.011 0.647 -1.555 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.000 -0.561 -3.081 1.00 25.00 O ATOM 0 H GLU A 4 2.531 -2.432 -0.039 1.00 25.00 H new ATOM 0 HA GLU A 4 0.965 -4.706 -0.737 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.477 -3.114 -1.794 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.110 -2.418 -0.297 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.811 -1.099 -1.576 1.00 25.00 H new ATOM 0 HG3 GLU A 4 1.227 -1.796 -3.074 1.00 25.00 H new ATOM 60 N GLN A 5 3.114 -3.806 -2.991 1.00 25.00 N ATOM 61 CA GLN A 5 3.723 -4.279 -4.252 1.00 25.00 C ATOM 62 C GLN A 5 4.274 -5.729 -4.094 1.00 25.00 C ATOM 63 O GLN A 5 3.928 -6.609 -4.873 1.00 25.00 O ATOM 64 CB GLN A 5 4.872 -3.333 -4.698 1.00 25.00 C ATOM 65 CG GLN A 5 5.451 -3.545 -6.110 1.00 25.00 C ATOM 66 CD GLN A 5 6.642 -4.525 -6.114 1.00 25.00 C ATOM 67 OE1 GLN A 5 6.625 -5.551 -6.728 1.00 25.00 O ATOM 68 NE2 GLN A 5 7.683 -4.173 -5.412 1.00 25.00 N ATOM 0 H GLN A 5 3.652 -3.085 -2.509 1.00 25.00 H new ATOM 0 HA GLN A 5 2.945 -4.278 -5.015 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.510 -2.307 -4.632 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.687 -3.430 -3.981 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.669 -3.925 -6.768 1.00 25.00 H new ATOM 0 HG3 GLN A 5 5.771 -2.586 -6.517 1.00 25.00 H new ATOM 0 HE21 GLN A 5 7.676 -3.293 -4.896 1.00 25.00 H new ATOM 0 HE22 GLN A 5 8.504 -4.777 -5.379 1.00 25.00 H new ATOM 77 N CYS A 6 5.089 -5.993 -3.075 1.00 25.00 N ATOM 78 CA CYS A 6 5.623 -7.341 -2.878 1.00 25.00 C ATOM 79 C CYS A 6 4.563 -8.374 -2.468 1.00 25.00 C ATOM 80 O CYS A 6 4.665 -9.577 -2.755 1.00 25.00 O ATOM 81 CB CYS A 6 6.712 -7.273 -1.812 1.00 25.00 C ATOM 82 SG CYS A 6 8.310 -6.634 -2.372 1.00 25.00 S ATOM 0 H CYS A 6 5.391 -5.306 -2.384 1.00 25.00 H new ATOM 0 HA CYS A 6 6.017 -7.679 -3.837 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.357 -6.647 -0.993 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.862 -8.273 -1.406 1.00 25.00 H new ATOM 87 N CYS A 7 3.485 -7.923 -1.838 1.00 25.00 N ATOM 88 CA CYS A 7 2.377 -8.779 -1.468 1.00 25.00 C ATOM 89 C CYS A 7 1.468 -9.173 -2.637 1.00 25.00 C ATOM 90 O CYS A 7 0.702 -10.108 -2.509 1.00 25.00 O ATOM 91 CB CYS A 7 1.583 -8.069 -0.364 1.00 25.00 C ATOM 92 SG CYS A 7 0.761 -9.168 0.862 1.00 25.00 S ATOM 0 H CYS A 7 3.359 -6.947 -1.570 1.00 25.00 H new ATOM 0 HA CYS A 7 2.787 -9.725 -1.113 1.00 25.00 H new ATOM 0 HB2 CYS A 7 2.258 -7.400 0.170 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.822 -7.446 -0.833 1.00 25.00 H new ATOM 97 N THR A 8 1.592 -8.498 -3.786 1.00 25.00 N ATOM 98 CA THR A 8 0.772 -8.780 -4.992 1.00 25.00 C ATOM 99 C THR A 8 1.587 -9.068 -6.276 1.00 25.00 C ATOM 100 O THR A 8 1.078 -9.753 -7.187 1.00 25.00 O ATOM 101 CB THR A 8 -0.139 -7.562 -5.307 1.00 25.00 C ATOM 102 OG1 THR A 8 0.629 -6.346 -5.395 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.197 -7.405 -4.218 1.00 25.00 C ATOM 0 H THR A 8 2.261 -7.739 -3.916 1.00 25.00 H new ATOM 0 HA THR A 8 0.210 -9.680 -4.740 1.00 25.00 H new ATOM 0 HB THR A 8 -0.618 -7.745 -6.269 1.00 25.00 H new ATOM 0 HG1 THR A 8 0.816 -6.011 -4.493 1.00 25.00 H new ATOM 0 HG21 THR A 8 -1.831 -6.549 -4.447 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.808 -8.307 -4.172 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.709 -7.248 -3.256 1.00 25.00 H new ATOM 111 N SER A 9 2.851 -8.683 -6.280 1.00 25.00 N ATOM 112 CA SER A 9 3.796 -8.984 -7.329 1.00 25.00 C ATOM 113 C SER A 9 5.105 -9.538 -6.777 1.00 25.00 C ATOM 114 O SER A 9 5.367 -9.426 -5.573 1.00 25.00 O ATOM 115 CB SER A 9 4.050 -7.742 -8.166 1.00 25.00 C ATOM 116 OG SER A 9 2.853 -7.262 -8.756 1.00 25.00 O ATOM 0 H SER A 9 3.257 -8.133 -5.523 1.00 25.00 H new ATOM 0 HA SER A 9 3.361 -9.760 -7.959 1.00 25.00 H new ATOM 0 HB2 SER A 9 4.487 -6.963 -7.541 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.776 -7.969 -8.946 1.00 25.00 H new ATOM 0 HG SER A 9 3.048 -6.462 -9.287 1.00 25.00 H new ATOM 122 N ILE A 10 5.859 -10.288 -7.579 1.00 25.00 N ATOM 123 CA ILE A 10 7.088 -10.870 -7.092 1.00 25.00 C ATOM 124 C ILE A 10 8.083 -9.729 -7.086 1.00 25.00 C ATOM 125 O ILE A 10 8.268 -9.110 -8.117 1.00 25.00 O ATOM 126 CB ILE A 10 7.556 -12.044 -8.048 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.521 -13.210 -8.049 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.934 -12.627 -7.533 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.396 -14.033 -6.748 1.00 25.00 C ATOM 0 H ILE A 10 5.638 -10.499 -8.552 1.00 25.00 H new ATOM 0 HA ILE A 10 6.980 -11.310 -6.101 1.00 25.00 H new ATOM 0 HB ILE A 10 7.652 -11.637 -9.055 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.541 -12.794 -8.283 1.00 25.00 H new ATOM 0 HG13 ILE A 10 6.779 -13.892 -8.859 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.256 -13.435 -8.191 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.686 -11.838 -7.533 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.811 -13.011 -6.520 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.644 -14.811 -6.880 1.00 25.00 H new ATOM 0 HD12 ILE A 10 7.356 -14.493 -6.514 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.099 -13.377 -5.930 1.00 25.00 H new ATOM 141 N CYS A 11 8.830 -9.573 -6.011 1.00 25.00 N ATOM 142 CA CYS A 11 9.921 -8.605 -5.968 1.00 25.00 C ATOM 143 C CYS A 11 11.243 -9.318 -5.702 1.00 25.00 C ATOM 144 O CYS A 11 11.653 -9.463 -4.592 1.00 25.00 O ATOM 145 CB CYS A 11 9.649 -7.521 -4.938 1.00 25.00 C ATOM 146 SG CYS A 11 9.169 -8.188 -3.296 1.00 25.00 S ATOM 0 H CYS A 11 8.705 -10.104 -5.149 1.00 25.00 H new ATOM 0 HA CYS A 11 9.992 -8.113 -6.938 1.00 25.00 H new ATOM 0 HB2 CYS A 11 10.540 -6.904 -4.826 1.00 25.00 H new ATOM 0 HB3 CYS A 11 8.855 -6.871 -5.305 1.00 25.00 H new ATOM 151 N SER A 12 11.857 -9.831 -6.758 1.00 25.00 N ATOM 152 CA SER A 12 13.123 -10.542 -6.632 1.00 25.00 C ATOM 153 C SER A 12 14.172 -9.612 -6.120 1.00 25.00 C ATOM 154 O SER A 12 13.989 -8.439 -6.193 1.00 25.00 O ATOM 155 CB SER A 12 13.595 -11.051 -7.974 1.00 25.00 C ATOM 156 OG SER A 12 12.639 -11.922 -8.479 1.00 25.00 O ATOM 0 H SER A 12 11.500 -9.769 -7.712 1.00 25.00 H new ATOM 0 HA SER A 12 12.965 -11.378 -5.950 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.749 -10.219 -8.661 1.00 25.00 H new ATOM 0 HB3 SER A 12 14.553 -11.560 -7.870 1.00 25.00 H new ATOM 0 HG SER A 12 12.620 -12.738 -7.936 1.00 25.00 H new ATOM 162 N LEU A 13 15.332 -10.102 -5.712 1.00 25.00 N ATOM 163 CA LEU A 13 16.412 -9.247 -5.252 1.00 25.00 C ATOM 164 C LEU A 13 16.779 -8.144 -6.294 1.00 25.00 C ATOM 165 O LEU A 13 17.027 -7.019 -5.902 1.00 25.00 O ATOM 166 CB LEU A 13 17.635 -10.099 -4.904 1.00 25.00 C ATOM 167 CG LEU A 13 18.765 -9.416 -4.105 1.00 25.00 C ATOM 168 CD1 LEU A 13 19.209 -10.261 -2.929 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.984 -9.226 -5.041 1.00 25.00 C ATOM 0 H LEU A 13 15.550 -11.098 -5.691 1.00 25.00 H new ATOM 0 HA LEU A 13 16.069 -8.728 -4.357 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.294 -10.964 -4.335 1.00 25.00 H new ATOM 0 HB3 LEU A 13 18.059 -10.477 -5.834 1.00 25.00 H new ATOM 0 HG LEU A 13 18.388 -8.465 -3.730 1.00 25.00 H new ATOM 0 HD11 LEU A 13 20.006 -9.747 -2.391 1.00 25.00 H new ATOM 0 HD12 LEU A 13 18.365 -10.424 -2.259 1.00 25.00 H new ATOM 0 HD13 LEU A 13 19.576 -11.222 -3.289 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.793 -8.744 -4.492 1.00 25.00 H new ATOM 0 HD22 LEU A 13 20.320 -10.198 -5.403 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.699 -8.602 -5.888 1.00 25.00 H new ATOM 181 N TYR A 14 16.678 -8.464 -7.573 1.00 25.00 N ATOM 182 CA TYR A 14 16.886 -7.499 -8.638 1.00 25.00 C ATOM 183 C TYR A 14 16.010 -6.261 -8.460 1.00 25.00 C ATOM 184 O TYR A 14 16.416 -5.135 -8.761 1.00 25.00 O ATOM 185 CB TYR A 14 16.573 -8.193 -9.948 1.00 25.00 C ATOM 186 CG TYR A 14 16.863 -7.437 -11.241 1.00 25.00 C ATOM 187 CD1 TYR A 14 18.124 -7.533 -11.880 1.00 25.00 C ATOM 188 CD2 TYR A 14 15.869 -6.673 -11.827 1.00 25.00 C ATOM 189 CE1 TYR A 14 18.373 -6.835 -13.094 1.00 25.00 C ATOM 190 CE2 TYR A 14 16.114 -5.999 -13.041 1.00 25.00 C ATOM 191 CZ TYR A 14 17.364 -6.063 -13.634 1.00 25.00 C ATOM 192 OH TYR A 14 17.520 -5.345 -14.793 1.00 25.00 O ATOM 0 H TYR A 14 16.449 -9.402 -7.902 1.00 25.00 H new ATOM 0 HA TYR A 14 17.919 -7.150 -8.622 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.133 -9.128 -9.974 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.515 -8.455 -9.944 1.00 25.00 H new ATOM 0 HD1 TYR A 14 18.902 -8.141 -11.442 1.00 25.00 H new ATOM 0 HD2 TYR A 14 14.902 -6.593 -11.353 1.00 25.00 H new ATOM 0 HE1 TYR A 14 19.333 -6.908 -13.584 1.00 25.00 H new ATOM 0 HE2 TYR A 14 15.324 -5.431 -13.510 1.00 25.00 H new ATOM 0 HH TYR A 14 16.687 -4.871 -14.999 1.00 25.00 H new ATOM 202 N GLN A 15 14.800 -6.474 -7.954 1.00 25.00 N ATOM 203 CA GLN A 15 13.867 -5.368 -7.764 1.00 25.00 C ATOM 204 C GLN A 15 14.148 -4.705 -6.428 1.00 25.00 C ATOM 205 O GLN A 15 14.109 -3.487 -6.273 1.00 25.00 O ATOM 206 CB GLN A 15 12.435 -5.931 -7.825 1.00 25.00 C ATOM 207 CG GLN A 15 11.293 -4.935 -7.680 1.00 25.00 C ATOM 208 CD GLN A 15 11.140 -3.981 -8.875 1.00 25.00 C ATOM 209 OE1 GLN A 15 11.979 -3.152 -9.115 1.00 25.00 O ATOM 210 NE2 GLN A 15 10.081 -4.111 -9.607 1.00 25.00 N ATOM 0 H GLN A 15 14.445 -7.388 -7.672 1.00 25.00 H new ATOM 0 HA GLN A 15 13.983 -4.615 -8.543 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.315 -6.448 -8.777 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.332 -6.681 -7.040 1.00 25.00 H new ATOM 0 HG2 GLN A 15 10.361 -5.484 -7.545 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.450 -4.346 -6.776 1.00 25.00 H new ATOM 0 HE21 GLN A 15 9.387 -4.823 -9.378 1.00 25.00 H new ATOM 0 HE22 GLN A 15 9.940 -3.501 -10.413 1.00 25.00 H new ATOM 219 N LEU A 16 14.340 -5.564 -5.445 1.00 25.00 N ATOM 220 CA LEU A 16 14.532 -5.155 -4.062 1.00 25.00 C ATOM 221 C LEU A 16 15.719 -4.212 -3.913 1.00 25.00 C ATOM 222 O LEU A 16 15.709 -3.321 -3.107 1.00 25.00 O ATOM 223 CB LEU A 16 14.682 -6.434 -3.230 1.00 25.00 C ATOM 224 CG LEU A 16 14.392 -6.363 -1.711 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.905 -5.988 -1.370 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.646 -7.772 -1.092 1.00 25.00 C ATOM 0 H LEU A 16 14.368 -6.574 -5.583 1.00 25.00 H new ATOM 0 HA LEU A 16 13.675 -4.584 -3.705 1.00 25.00 H new ATOM 0 HB2 LEU A 16 14.022 -7.188 -3.659 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.703 -6.794 -3.356 1.00 25.00 H new ATOM 0 HG LEU A 16 15.044 -5.587 -1.310 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.776 -5.957 -0.288 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.671 -5.010 -1.791 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.235 -6.736 -1.794 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.446 -7.740 -0.021 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.986 -8.501 -1.563 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.684 -8.061 -1.259 1.00 25.00 H new ATOM 238 N GLU A 17 16.722 -4.424 -4.756 1.00 25.00 N ATOM 239 CA GLU A 17 17.929 -3.592 -4.744 1.00 25.00 C ATOM 240 C GLU A 17 17.669 -2.121 -5.050 1.00 25.00 C ATOM 241 O GLU A 17 18.460 -1.279 -4.604 1.00 25.00 O ATOM 242 CB GLU A 17 18.987 -4.180 -5.644 1.00 25.00 C ATOM 243 CG GLU A 17 19.937 -5.139 -4.946 1.00 25.00 C ATOM 244 CD GLU A 17 21.118 -5.524 -5.816 1.00 25.00 C ATOM 245 OE1 GLU A 17 21.212 -5.282 -6.990 1.00 25.00 O ATOM 246 OE2 GLU A 17 22.031 -6.166 -5.186 1.00 25.00 O ATOM 0 H GLU A 17 16.728 -5.164 -5.458 1.00 25.00 H new ATOM 0 HA GLU A 17 18.301 -3.601 -3.719 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.499 -4.704 -6.466 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.566 -3.368 -6.083 1.00 25.00 H new ATOM 0 HG2 GLU A 17 20.301 -4.680 -4.027 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.393 -6.039 -4.659 1.00 25.00 H new ATOM 254 N ASN A 18 16.565 -1.787 -5.735 1.00 25.00 N ATOM 255 CA ASN A 18 16.173 -0.388 -5.973 1.00 25.00 C ATOM 256 C ASN A 18 16.008 0.385 -4.657 1.00 25.00 C ATOM 257 O ASN A 18 16.172 1.594 -4.602 1.00 25.00 O ATOM 258 CB ASN A 18 14.831 -0.407 -6.729 1.00 25.00 C ATOM 259 CG ASN A 18 14.467 0.904 -7.313 1.00 25.00 C ATOM 260 OD1 ASN A 18 13.935 1.805 -6.672 1.00 25.00 O ATOM 261 ND2 ASN A 18 14.656 0.987 -8.623 1.00 25.00 N ATOM 0 H ASN A 18 15.924 -2.471 -6.137 1.00 25.00 H new ATOM 0 HA ASN A 18 16.951 0.113 -6.549 1.00 25.00 H new ATOM 0 HB2 ASN A 18 14.881 -1.150 -7.525 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.042 -0.724 -6.047 1.00 25.00 H new ATOM 0 HD21 ASN A 18 14.356 1.820 -9.130 1.00 25.00 H new ATOM 0 HD22 ASN A 18 15.102 0.218 -9.124 1.00 25.00 H new ATOM 268 N TYR A 19 15.693 -0.369 -3.584 1.00 25.00 N ATOM 269 CA TYR A 19 15.496 0.181 -2.269 1.00 25.00 C ATOM 270 C TYR A 19 16.812 0.451 -1.493 1.00 25.00 C ATOM 271 O TYR A 19 16.788 1.013 -0.368 1.00 25.00 O ATOM 272 CB TYR A 19 14.488 -0.721 -1.503 1.00 25.00 C ATOM 273 CG TYR A 19 13.155 -0.851 -2.233 1.00 25.00 C ATOM 274 CD1 TYR A 19 12.252 0.211 -2.277 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.774 -2.061 -2.867 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.999 0.084 -2.960 1.00 25.00 C ATOM 277 CE2 TYR A 19 11.584 -2.183 -3.598 1.00 25.00 C ATOM 278 CZ TYR A 19 10.696 -1.124 -3.618 1.00 25.00 C ATOM 279 OH TYR A 19 9.504 -1.276 -4.312 1.00 25.00 O ATOM 0 H TYR A 19 15.572 -1.381 -3.628 1.00 25.00 H new ATOM 0 HA TYR A 19 15.070 1.179 -2.369 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.922 -1.711 -1.365 1.00 25.00 H new ATOM 0 HB3 TYR A 19 14.316 -0.307 -0.509 1.00 25.00 H new ATOM 0 HD1 TYR A 19 12.501 1.142 -1.789 1.00 25.00 H new ATOM 0 HD2 TYR A 19 13.424 -2.919 -2.784 1.00 25.00 H new ATOM 0 HE1 TYR A 19 10.296 0.904 -2.970 1.00 25.00 H new ATOM 0 HE2 TYR A 19 11.364 -3.092 -4.138 1.00 25.00 H new ATOM 0 HH TYR A 19 9.466 -2.174 -4.703 1.00 25.00 H new ATOM 289 N CYS A 20 17.944 0.135 -2.136 1.00 25.00 N ATOM 290 CA CYS A 20 19.280 0.508 -1.603 1.00 25.00 C ATOM 291 C CYS A 20 19.720 1.880 -2.147 1.00 25.00 C ATOM 292 O CYS A 20 20.803 2.400 -1.882 1.00 25.00 O ATOM 293 CB CYS A 20 20.302 -0.500 -2.058 1.00 25.00 C ATOM 294 SG CYS A 20 20.588 -1.977 -1.071 1.00 25.00 S ATOM 0 H CYS A 20 17.972 -0.374 -3.020 1.00 25.00 H new ATOM 0 HA CYS A 20 19.210 0.540 -0.516 1.00 25.00 H new ATOM 0 HB2 CYS A 20 20.017 -0.826 -3.058 1.00 25.00 H new ATOM 0 HB3 CYS A 20 21.255 0.020 -2.151 1.00 25.00 H new ATOM 299 N ASN A 21 18.775 2.504 -2.949 1.00 25.00 N ATOM 300 CA ASN A 21 18.874 3.860 -3.549 1.00 25.00 C ATOM 301 C ASN A 21 19.968 3.949 -4.584 1.00 25.00 C ATOM 302 O ASN A 21 21.105 4.312 -4.388 1.00 25.00 O ATOM 303 CB ASN A 21 18.873 4.971 -2.496 1.00 25.00 C ATOM 304 CG ASN A 21 18.480 6.300 -3.115 1.00 25.00 C ATOM 305 OD1 ASN A 21 18.945 6.789 -4.112 1.00 25.00 O ATOM 306 ND2 ASN A 21 17.601 7.004 -2.428 1.00 25.00 N ATOM 307 OXT ASN A 21 19.624 3.508 -5.745 1.00 25.00 O ATOM 0 H ASN A 21 17.899 2.042 -3.192 1.00 25.00 H new ATOM 0 HA ASN A 21 17.959 4.038 -4.113 1.00 25.00 H new ATOM 0 HB2 ASN A 21 18.178 4.718 -1.695 1.00 25.00 H new ATOM 0 HB3 ASN A 21 19.862 5.053 -2.046 1.00 25.00 H new ATOM 0 HD21 ASN A 21 17.333 7.935 -2.746 1.00 25.00 H new ATOM 0 HD22 ASN A 21 17.189 6.617 -1.579 1.00 25.00 H new ATOM 316 N PHE B 31 19.237 -15.971 -3.689 1.00 25.00 N ATOM 317 CA PHE B 31 17.813 -15.513 -3.461 1.00 25.00 C ATOM 318 C PHE B 31 16.676 -16.422 -4.106 1.00 25.00 C ATOM 319 O PHE B 31 16.764 -17.061 -5.165 1.00 25.00 O ATOM 320 CB PHE B 31 17.727 -14.074 -4.010 1.00 25.00 C ATOM 321 CG PHE B 31 16.497 -13.296 -3.602 1.00 25.00 C ATOM 322 CD1 PHE B 31 15.299 -13.383 -4.338 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.532 -12.453 -2.488 1.00 25.00 C ATOM 324 CE1 PHE B 31 14.193 -12.626 -3.973 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.422 -11.713 -2.089 1.00 25.00 C ATOM 326 CZ PHE B 31 14.234 -11.802 -2.827 1.00 25.00 C ATOM 0 HA PHE B 31 17.612 -15.582 -2.392 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.609 -13.525 -3.681 1.00 25.00 H new ATOM 0 HB3 PHE B 31 17.765 -14.116 -5.099 1.00 25.00 H new ATOM 0 HD1 PHE B 31 15.240 -14.042 -5.191 1.00 25.00 H new ATOM 0 HD2 PHE B 31 17.447 -12.373 -1.920 1.00 25.00 H new ATOM 0 HE1 PHE B 31 13.294 -12.668 -4.571 1.00 25.00 H new ATOM 0 HE2 PHE B 31 15.476 -11.076 -1.218 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.359 -11.246 -2.523 1.00 25.00 H new ATOM 337 N VAL B 32 15.545 -16.483 -3.338 1.00 25.00 N ATOM 338 CA VAL B 32 14.400 -17.244 -3.719 1.00 25.00 C ATOM 339 C VAL B 32 13.318 -16.251 -4.164 1.00 25.00 C ATOM 340 O VAL B 32 13.001 -15.307 -3.446 1.00 25.00 O ATOM 341 CB VAL B 32 13.873 -18.156 -2.541 1.00 25.00 C ATOM 342 CG1 VAL B 32 13.642 -17.315 -1.235 1.00 25.00 C ATOM 343 CG2 VAL B 32 12.539 -18.882 -2.903 1.00 25.00 C ATOM 0 H VAL B 32 15.441 -15.994 -2.449 1.00 25.00 H new ATOM 0 HA VAL B 32 14.665 -17.922 -4.531 1.00 25.00 H new ATOM 0 HB VAL B 32 14.646 -18.906 -2.372 1.00 25.00 H new ATOM 0 HG11 VAL B 32 13.279 -17.968 -0.441 1.00 25.00 H new ATOM 0 HG12 VAL B 32 14.581 -16.856 -0.927 1.00 25.00 H new ATOM 0 HG13 VAL B 32 12.904 -16.536 -1.429 1.00 25.00 H new ATOM 0 HG21 VAL B 32 12.219 -19.496 -2.061 1.00 25.00 H new ATOM 0 HG22 VAL B 32 11.771 -18.142 -3.125 1.00 25.00 H new ATOM 0 HG23 VAL B 32 12.695 -19.516 -3.776 1.00 25.00 H new ATOM 353 N ASN B 33 12.787 -16.422 -5.376 1.00 25.00 N ATOM 354 CA ASN B 33 11.736 -15.522 -5.844 1.00 25.00 C ATOM 355 C ASN B 33 10.376 -15.874 -5.195 1.00 25.00 C ATOM 356 O ASN B 33 9.724 -16.830 -5.610 1.00 25.00 O ATOM 357 CB ASN B 33 11.561 -15.649 -7.359 1.00 25.00 C ATOM 358 CG ASN B 33 12.719 -15.071 -8.140 1.00 25.00 C ATOM 359 OD1 ASN B 33 13.475 -14.296 -7.628 1.00 25.00 O ATOM 360 ND2 ASN B 33 12.812 -15.439 -9.387 1.00 25.00 N ATOM 0 H ASN B 33 13.058 -17.153 -6.033 1.00 25.00 H new ATOM 0 HA ASN B 33 12.035 -14.510 -5.571 1.00 25.00 H new ATOM 0 HB2 ASN B 33 11.445 -16.701 -7.618 1.00 25.00 H new ATOM 0 HB3 ASN B 33 10.642 -15.144 -7.656 1.00 25.00 H new ATOM 0 HD21 ASN B 33 13.555 -15.063 -9.976 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.141 -16.103 -9.774 1.00 25.00 H new ATOM 367 N GLN B 34 9.973 -15.104 -4.189 1.00 25.00 N ATOM 368 CA GLN B 34 8.708 -15.267 -3.494 1.00 25.00 C ATOM 369 C GLN B 34 7.990 -13.932 -3.207 1.00 25.00 C ATOM 370 O GLN B 34 8.592 -12.853 -3.303 1.00 25.00 O ATOM 371 CB GLN B 34 8.968 -16.020 -2.189 1.00 25.00 C ATOM 372 CG GLN B 34 9.735 -15.197 -1.044 1.00 25.00 C ATOM 373 CD GLN B 34 9.984 -15.950 0.262 1.00 25.00 C ATOM 374 OE1 GLN B 34 9.810 -15.395 1.329 1.00 25.00 O ATOM 375 NE2 GLN B 34 10.510 -17.145 0.179 1.00 25.00 N ATOM 0 H GLN B 34 10.533 -14.332 -3.828 1.00 25.00 H new ATOM 0 HA GLN B 34 8.040 -15.830 -4.145 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.011 -16.355 -1.789 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.549 -16.914 -2.418 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.696 -14.868 -1.441 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.159 -14.299 -0.820 1.00 25.00 H new ATOM 0 HE21 GLN B 34 10.642 -17.582 -0.733 1.00 25.00 H new ATOM 0 HE22 GLN B 34 10.788 -17.640 1.026 1.00 25.00 H new ATOM 384 N HIS B 35 6.719 -13.985 -2.827 1.00 25.00 N ATOM 385 CA HIS B 35 6.029 -12.797 -2.372 1.00 25.00 C ATOM 386 C HIS B 35 6.442 -12.518 -0.928 1.00 25.00 C ATOM 387 O HIS B 35 6.701 -13.391 -0.144 1.00 25.00 O ATOM 388 CB HIS B 35 4.483 -12.964 -2.456 1.00 25.00 C ATOM 389 CG HIS B 35 3.956 -12.962 -3.840 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.963 -11.856 -4.680 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.319 -13.926 -4.556 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.354 -12.159 -5.821 1.00 25.00 C ATOM 393 NE2 HIS B 35 2.943 -13.399 -5.776 1.00 25.00 N ATOM 0 H HIS B 35 6.154 -14.834 -2.827 1.00 25.00 H new ATOM 0 HA HIS B 35 6.304 -11.963 -3.018 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.201 -13.899 -1.971 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.009 -12.158 -1.895 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.373 -10.950 -4.455 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.137 -14.938 -4.225 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.220 -11.486 -6.655 1.00 25.00 H new ATOM 402 N LEU B 36 6.467 -11.265 -0.592 1.00 25.00 N ATOM 403 CA LEU B 36 6.889 -10.804 0.739 1.00 25.00 C ATOM 404 C LEU B 36 5.858 -9.793 1.243 1.00 25.00 C ATOM 405 O LEU B 36 5.325 -9.001 0.465 1.00 25.00 O ATOM 406 CB LEU B 36 8.259 -10.107 0.647 1.00 25.00 C ATOM 407 CG LEU B 36 9.471 -10.977 0.294 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.694 -10.109 0.022 1.00 25.00 C ATOM 409 CD2 LEU B 36 9.786 -12.025 1.406 1.00 25.00 C ATOM 0 H LEU B 36 6.197 -10.510 -1.223 1.00 25.00 H new ATOM 0 HA LEU B 36 6.965 -11.656 1.415 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.185 -9.315 -0.098 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.457 -9.626 1.605 1.00 25.00 H new ATOM 0 HG LEU B 36 9.218 -11.528 -0.612 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.544 -10.745 -0.227 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.486 -9.439 -0.812 1.00 25.00 H new ATOM 0 HD13 LEU B 36 10.928 -9.522 0.910 1.00 25.00 H new ATOM 0 HD21 LEU B 36 10.652 -12.618 1.112 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.000 -11.509 2.342 1.00 25.00 H new ATOM 0 HD23 LEU B 36 8.926 -12.681 1.542 1.00 25.00 H new ATOM 421 N CYS B 37 5.436 -9.948 2.470 1.00 25.00 N ATOM 422 CA CYS B 37 4.322 -9.097 3.006 1.00 25.00 C ATOM 423 C CYS B 37 4.455 -8.784 4.493 1.00 25.00 C ATOM 424 O CYS B 37 4.303 -7.653 4.917 1.00 25.00 O ATOM 425 CB CYS B 37 2.977 -9.826 2.820 1.00 25.00 C ATOM 426 SG CYS B 37 1.579 -8.673 2.654 1.00 25.00 S ATOM 0 H CYS B 37 5.813 -10.628 3.130 1.00 25.00 H new ATOM 0 HA CYS B 37 4.371 -8.161 2.449 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.029 -10.459 1.934 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.803 -10.484 3.672 1.00 25.00 H new ATOM 431 N GLY B 38 4.694 -9.787 5.310 1.00 25.00 N ATOM 432 CA GLY B 38 4.771 -9.576 6.769 1.00 25.00 C ATOM 433 C GLY B 38 6.204 -9.354 7.258 1.00 25.00 C ATOM 434 O GLY B 38 6.966 -8.665 6.610 1.00 25.00 O ATOM 0 H GLY B 38 4.839 -10.751 5.010 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.161 -8.714 7.040 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.347 -10.440 7.280 1.00 25.00 H new ATOM 438 N SER B 39 6.603 -10.049 8.309 1.00 25.00 N ATOM 439 CA SER B 39 7.934 -9.867 8.843 1.00 25.00 C ATOM 440 C SER B 39 9.021 -10.354 7.863 1.00 25.00 C ATOM 441 O SER B 39 10.104 -9.799 7.874 1.00 25.00 O ATOM 442 CB SER B 39 8.112 -10.620 10.136 1.00 25.00 C ATOM 443 OG SER B 39 7.117 -10.231 11.066 1.00 25.00 O ATOM 0 H SER B 39 6.031 -10.735 8.801 1.00 25.00 H new ATOM 0 HA SER B 39 8.045 -8.796 9.010 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.050 -11.693 9.953 1.00 25.00 H new ATOM 0 HB3 SER B 39 9.102 -10.423 10.547 1.00 25.00 H new ATOM 0 HG SER B 39 7.239 -10.727 11.903 1.00 25.00 H new ATOM 449 N HIS B 40 8.711 -11.313 6.999 1.00 25.00 N ATOM 450 CA HIS B 40 9.672 -11.799 6.001 1.00 25.00 C ATOM 451 C HIS B 40 10.181 -10.627 5.136 1.00 25.00 C ATOM 452 O HIS B 40 11.335 -10.525 4.855 1.00 25.00 O ATOM 453 CB HIS B 40 9.035 -12.859 5.089 1.00 25.00 C ATOM 454 CG HIS B 40 9.589 -14.235 5.267 1.00 25.00 C ATOM 455 ND1 HIS B 40 9.784 -15.113 4.210 1.00 25.00 N ATOM 456 CD2 HIS B 40 9.970 -14.943 6.365 1.00 25.00 C ATOM 457 CE1 HIS B 40 10.226 -16.272 4.681 1.00 25.00 C ATOM 458 NE2 HIS B 40 10.329 -16.178 5.970 1.00 25.00 N ATOM 0 H HIS B 40 7.802 -11.774 6.965 1.00 25.00 H new ATOM 0 HA HIS B 40 10.507 -12.251 6.537 1.00 25.00 H new ATOM 0 HB2 HIS B 40 7.962 -12.885 5.276 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.170 -12.557 4.050 1.00 25.00 H new ATOM 0 HD1 HIS B 40 9.614 -14.901 3.227 1.00 25.00 H new ATOM 0 HD2 HIS B 40 9.982 -14.576 7.381 1.00 25.00 H new ATOM 0 HE1 HIS B 40 10.460 -17.146 4.091 1.00 25.00 H new ATOM 467 N LEU B 41 9.302 -9.690 4.779 1.00 25.00 N ATOM 468 CA LEU B 41 9.666 -8.563 3.934 1.00 25.00 C ATOM 469 C LEU B 41 10.658 -7.693 4.655 1.00 25.00 C ATOM 470 O LEU B 41 11.711 -7.449 4.132 1.00 25.00 O ATOM 471 CB LEU B 41 8.413 -7.720 3.642 1.00 25.00 C ATOM 472 CG LEU B 41 8.610 -6.407 2.845 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.424 -6.527 1.576 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.239 -5.899 2.601 1.00 25.00 C ATOM 0 H LEU B 41 8.324 -9.695 5.068 1.00 25.00 H new ATOM 0 HA LEU B 41 10.098 -8.938 3.006 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.707 -8.344 3.095 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.946 -7.470 4.594 1.00 25.00 H new ATOM 0 HG LEU B 41 9.219 -5.714 3.425 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.499 -5.550 1.098 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.423 -6.891 1.817 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.938 -7.227 0.896 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.291 -4.967 2.039 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.674 -6.636 2.030 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.742 -5.721 3.555 1.00 25.00 H new ATOM 486 N VAL B 42 10.348 -7.244 5.856 1.00 25.00 N ATOM 487 CA VAL B 42 11.275 -6.292 6.533 1.00 25.00 C ATOM 488 C VAL B 42 12.549 -6.918 6.987 1.00 25.00 C ATOM 489 O VAL B 42 13.563 -6.328 6.921 1.00 25.00 O ATOM 490 CB VAL B 42 10.640 -5.561 7.705 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.514 -4.653 7.222 1.00 25.00 C ATOM 492 CG2 VAL B 42 10.063 -6.537 8.742 1.00 25.00 C ATOM 0 H VAL B 42 9.510 -7.494 6.381 1.00 25.00 H new ATOM 0 HA VAL B 42 11.507 -5.567 5.753 1.00 25.00 H new ATOM 0 HB VAL B 42 11.429 -4.971 8.172 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.071 -4.138 8.074 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.913 -3.919 6.522 1.00 25.00 H new ATOM 0 HG13 VAL B 42 8.752 -5.252 6.724 1.00 25.00 H new ATOM 0 HG21 VAL B 42 9.619 -5.975 9.563 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.300 -7.158 8.272 1.00 25.00 H new ATOM 0 HG23 VAL B 42 10.861 -7.172 9.127 1.00 25.00 H new ATOM 502 N GLU B 43 12.522 -8.230 7.274 1.00 25.00 N ATOM 503 CA GLU B 43 13.760 -8.994 7.494 1.00 25.00 C ATOM 504 C GLU B 43 14.638 -9.096 6.212 1.00 25.00 C ATOM 505 O GLU B 43 15.811 -8.764 6.286 1.00 25.00 O ATOM 506 CB GLU B 43 13.362 -10.382 8.117 1.00 25.00 C ATOM 507 CG GLU B 43 14.463 -11.139 8.844 1.00 25.00 C ATOM 508 CD GLU B 43 13.973 -12.445 9.371 1.00 25.00 C ATOM 509 OE1 GLU B 43 14.453 -13.503 9.059 1.00 25.00 O ATOM 510 OE2 GLU B 43 12.947 -12.303 10.194 1.00 25.00 O ATOM 0 H GLU B 43 11.666 -8.778 7.358 1.00 25.00 H new ATOM 0 HA GLU B 43 14.407 -8.471 8.198 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.541 -10.220 8.815 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.981 -11.018 7.318 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.298 -11.310 8.165 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.841 -10.532 9.667 1.00 25.00 H new ATOM 518 N ALA B 44 14.110 -9.529 5.084 1.00 25.00 N ATOM 519 CA ALA B 44 14.931 -9.684 3.876 1.00 25.00 C ATOM 520 C ALA B 44 15.425 -8.284 3.397 1.00 25.00 C ATOM 521 O ALA B 44 16.547 -8.136 2.959 1.00 25.00 O ATOM 522 CB ALA B 44 14.127 -10.355 2.689 1.00 25.00 C ATOM 0 H ALA B 44 13.128 -9.780 4.968 1.00 25.00 H new ATOM 0 HA ALA B 44 15.769 -10.331 4.138 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.775 -10.449 1.818 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.785 -11.344 2.995 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.267 -9.735 2.436 1.00 25.00 H new ATOM 528 N LEU B 45 14.542 -7.307 3.497 1.00 25.00 N ATOM 529 CA LEU B 45 14.880 -5.936 3.204 1.00 25.00 C ATOM 530 C LEU B 45 15.976 -5.377 4.095 1.00 25.00 C ATOM 531 O LEU B 45 16.798 -4.627 3.646 1.00 25.00 O ATOM 532 CB LEU B 45 13.676 -5.091 3.352 1.00 25.00 C ATOM 533 CG LEU B 45 13.789 -3.641 3.004 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.155 -3.443 1.486 1.00 25.00 C ATOM 535 CD2 LEU B 45 12.546 -2.957 3.326 1.00 25.00 C ATOM 0 H LEU B 45 13.573 -7.447 3.784 1.00 25.00 H new ATOM 0 HA LEU B 45 15.256 -5.923 2.181 1.00 25.00 H new ATOM 0 HB2 LEU B 45 12.888 -5.522 2.735 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.344 -5.161 4.388 1.00 25.00 H new ATOM 0 HG LEU B 45 14.596 -3.208 3.595 1.00 25.00 H new ATOM 0 HD11 LEU B 45 14.230 -2.378 1.266 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.110 -3.925 1.276 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.379 -3.889 0.864 1.00 25.00 H new ATOM 0 HD21 LEU B 45 12.635 -1.901 3.070 1.00 25.00 H new ATOM 0 HD22 LEU B 45 11.729 -3.401 2.757 1.00 25.00 H new ATOM 0 HD23 LEU B 45 12.342 -3.056 4.392 1.00 25.00 H new ATOM 547 N TYR B 46 15.956 -5.696 5.384 1.00 25.00 N ATOM 548 CA TYR B 46 16.980 -5.243 6.323 1.00 25.00 C ATOM 549 C TYR B 46 18.288 -5.841 5.885 1.00 25.00 C ATOM 550 O TYR B 46 19.311 -5.136 5.759 1.00 25.00 O ATOM 551 CB TYR B 46 16.700 -5.659 7.782 1.00 25.00 C ATOM 552 CG TYR B 46 17.892 -5.291 8.656 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.225 -3.925 8.898 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.707 -6.295 9.231 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.385 -3.564 9.674 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.840 -5.928 10.064 1.00 25.00 C ATOM 557 CZ TYR B 46 20.174 -4.596 10.254 1.00 25.00 C ATOM 558 OH TYR B 46 21.285 -4.265 10.952 1.00 25.00 O ATOM 0 H TYR B 46 15.232 -6.275 5.809 1.00 25.00 H new ATOM 0 HA TYR B 46 16.994 -4.153 6.310 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.801 -5.161 8.147 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.514 -6.732 7.836 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.596 -3.147 8.492 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.486 -7.337 9.050 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.651 -2.526 9.813 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.427 -6.700 10.539 1.00 25.00 H new ATOM 0 HH TYR B 46 21.716 -5.079 11.287 1.00 25.00 H new ATOM 568 N LEU B 47 18.264 -7.131 5.596 1.00 25.00 N ATOM 569 CA LEU B 47 19.504 -7.797 5.262 1.00 25.00 C ATOM 570 C LEU B 47 20.100 -7.209 3.974 1.00 25.00 C ATOM 571 O LEU B 47 21.315 -7.111 3.852 1.00 25.00 O ATOM 572 CB LEU B 47 19.314 -9.300 5.019 1.00 25.00 C ATOM 573 CG LEU B 47 18.985 -10.144 6.256 1.00 25.00 C ATOM 574 CD1 LEU B 47 18.441 -11.530 5.795 1.00 25.00 C ATOM 575 CD2 LEU B 47 20.256 -10.378 7.115 1.00 25.00 C ATOM 0 H LEU B 47 17.430 -7.718 5.586 1.00 25.00 H new ATOM 0 HA LEU B 47 20.165 -7.645 6.115 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.514 -9.432 4.290 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.225 -9.693 4.567 1.00 25.00 H new ATOM 0 HG LEU B 47 18.242 -9.613 6.852 1.00 25.00 H new ATOM 0 HD11 LEU B 47 18.204 -12.137 6.669 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.540 -11.387 5.198 1.00 25.00 H new ATOM 0 HD13 LEU B 47 19.197 -12.037 5.195 1.00 25.00 H new ATOM 0 HD21 LEU B 47 20.000 -10.979 7.988 1.00 25.00 H new ATOM 0 HD22 LEU B 47 21.005 -10.901 6.521 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.657 -9.418 7.441 1.00 25.00 H new ATOM 587 N VAL B 48 19.304 -6.832 3.022 1.00 25.00 N ATOM 588 CA VAL B 48 19.892 -6.359 1.744 1.00 25.00 C ATOM 589 C VAL B 48 20.068 -4.866 1.642 1.00 25.00 C ATOM 590 O VAL B 48 21.074 -4.384 1.157 1.00 25.00 O ATOM 591 CB VAL B 48 19.081 -6.936 0.570 1.00 25.00 C ATOM 592 CG1 VAL B 48 17.670 -6.350 0.500 1.00 25.00 C ATOM 593 CG2 VAL B 48 19.854 -6.742 -0.700 1.00 25.00 C ATOM 0 H VAL B 48 18.285 -6.830 3.069 1.00 25.00 H new ATOM 0 HA VAL B 48 20.914 -6.736 1.705 1.00 25.00 H new ATOM 0 HB VAL B 48 18.937 -8.005 0.727 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.136 -6.787 -0.344 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.136 -6.575 1.423 1.00 25.00 H new ATOM 0 HG13 VAL B 48 17.731 -5.269 0.371 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.286 -7.148 -1.537 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.027 -5.678 -0.861 1.00 25.00 H new ATOM 0 HG23 VAL B 48 20.811 -7.259 -0.626 1.00 25.00 H new ATOM 603 N CYS B 49 19.098 -4.112 2.187 1.00 25.00 N ATOM 604 CA CYS B 49 19.079 -2.658 2.097 1.00 25.00 C ATOM 605 C CYS B 49 18.535 -1.999 3.390 1.00 25.00 C ATOM 606 O CYS B 49 17.718 -1.058 3.299 1.00 25.00 O ATOM 607 CB CYS B 49 18.216 -2.235 0.901 1.00 25.00 C ATOM 608 SG CYS B 49 18.786 -2.894 -0.696 1.00 25.00 S ATOM 0 H CYS B 49 18.308 -4.502 2.701 1.00 25.00 H new ATOM 0 HA CYS B 49 20.106 -2.319 1.964 1.00 25.00 H new ATOM 0 HB2 CYS B 49 17.191 -2.563 1.072 1.00 25.00 H new ATOM 0 HB3 CYS B 49 18.197 -1.146 0.847 1.00 25.00 H new ATOM 613 N GLY B 50 18.965 -2.467 4.538 1.00 25.00 N ATOM 614 CA GLY B 50 18.390 -2.042 5.814 1.00 25.00 C ATOM 615 C GLY B 50 18.641 -0.602 6.306 1.00 25.00 C ATOM 616 O GLY B 50 18.941 -0.384 7.471 1.00 25.00 O ATOM 0 H GLY B 50 19.718 -3.149 4.625 1.00 25.00 H new ATOM 0 HA2 GLY B 50 17.311 -2.185 5.752 1.00 25.00 H new ATOM 0 HA3 GLY B 50 18.758 -2.721 6.583 1.00 25.00 H new ATOM 620 N GLU B 51 18.504 0.372 5.435 1.00 25.00 N ATOM 621 CA GLU B 51 18.805 1.778 5.798 1.00 25.00 C ATOM 622 C GLU B 51 17.778 2.410 6.746 1.00 25.00 C ATOM 623 O GLU B 51 18.121 3.222 7.557 1.00 25.00 O ATOM 624 CB GLU B 51 18.834 2.613 4.475 1.00 25.00 C ATOM 625 CG GLU B 51 19.873 2.166 3.424 1.00 25.00 C ATOM 626 CD GLU B 51 19.963 3.176 2.273 1.00 25.00 C ATOM 627 OE1 GLU B 51 19.722 2.903 1.099 1.00 25.00 O ATOM 628 OE2 GLU B 51 20.193 4.374 2.679 1.00 25.00 O ATOM 0 H GLU B 51 18.190 0.240 4.473 1.00 25.00 H new ATOM 0 HA GLU B 51 19.759 1.781 6.325 1.00 25.00 H new ATOM 0 HB2 GLU B 51 17.844 2.573 4.020 1.00 25.00 H new ATOM 0 HB3 GLU B 51 19.027 3.655 4.729 1.00 25.00 H new ATOM 0 HG2 GLU B 51 20.850 2.060 3.896 1.00 25.00 H new ATOM 0 HG3 GLU B 51 19.600 1.186 3.032 1.00 25.00 H new ATOM 636 N GLN B 52 16.511 2.005 6.652 1.00 25.00 N ATOM 637 CA GLN B 52 15.402 2.509 7.510 1.00 25.00 C ATOM 638 C GLN B 52 15.451 1.875 8.891 1.00 25.00 C ATOM 639 O GLN B 52 14.774 2.313 9.818 1.00 25.00 O ATOM 640 CB GLN B 52 14.048 2.120 6.902 1.00 25.00 C ATOM 641 CG GLN B 52 13.637 2.976 5.781 1.00 25.00 C ATOM 642 CD GLN B 52 12.314 2.576 5.163 1.00 25.00 C ATOM 643 OE1 GLN B 52 12.157 1.480 4.676 1.00 25.00 O ATOM 644 NE2 GLN B 52 11.347 3.467 5.189 1.00 25.00 N ATOM 0 H GLN B 52 16.207 1.308 5.972 1.00 25.00 H new ATOM 0 HA GLN B 52 15.516 3.591 7.578 1.00 25.00 H new ATOM 0 HB2 GLN B 52 14.097 1.086 6.560 1.00 25.00 H new ATOM 0 HB3 GLN B 52 13.285 2.163 7.679 1.00 25.00 H new ATOM 0 HG2 GLN B 52 13.569 4.007 6.129 1.00 25.00 H new ATOM 0 HG3 GLN B 52 14.410 2.949 5.013 1.00 25.00 H new ATOM 0 HE21 GLN B 52 11.509 4.383 5.607 1.00 25.00 H new ATOM 0 HE22 GLN B 52 10.435 3.242 4.792 1.00 25.00 H new ATOM 653 N GLY B 53 16.312 0.887 9.029 1.00 25.00 N ATOM 654 CA GLY B 53 16.544 0.275 10.326 1.00 25.00 C ATOM 655 C GLY B 53 15.864 -1.074 10.547 1.00 25.00 C ATOM 656 O GLY B 53 16.526 -2.055 10.452 1.00 25.00 O ATOM 0 H GLY B 53 16.861 0.491 8.266 1.00 25.00 H new ATOM 0 HA2 GLY B 53 17.618 0.147 10.461 1.00 25.00 H new ATOM 0 HA3 GLY B 53 16.205 0.964 11.099 1.00 25.00 H new ATOM 660 N PHE B 54 14.586 -1.076 10.845 1.00 25.00 N ATOM 661 CA PHE B 54 13.816 -2.315 11.111 1.00 25.00 C ATOM 662 C PHE B 54 14.243 -3.051 12.397 1.00 25.00 C ATOM 663 O PHE B 54 15.364 -3.468 12.582 1.00 25.00 O ATOM 664 CB PHE B 54 13.825 -3.253 9.952 1.00 25.00 C ATOM 665 CG PHE B 54 13.558 -2.619 8.589 1.00 25.00 C ATOM 666 CD1 PHE B 54 12.299 -2.056 8.300 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.579 -2.501 7.651 1.00 25.00 C ATOM 668 CE1 PHE B 54 12.069 -1.441 7.049 1.00 25.00 C ATOM 669 CE2 PHE B 54 14.369 -1.835 6.394 1.00 25.00 C ATOM 670 CZ PHE B 54 13.096 -1.332 6.119 1.00 25.00 C ATOM 0 H PHE B 54 14.029 -0.225 10.915 1.00 25.00 H new ATOM 0 HA PHE B 54 12.794 -1.970 11.267 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.794 -3.751 9.918 1.00 25.00 H new ATOM 0 HB3 PHE B 54 13.076 -4.025 10.127 1.00 25.00 H new ATOM 0 HD1 PHE B 54 11.509 -2.095 9.035 1.00 25.00 H new ATOM 0 HD2 PHE B 54 15.550 -2.919 7.872 1.00 25.00 H new ATOM 0 HE1 PHE B 54 11.089 -1.053 6.814 1.00 25.00 H new ATOM 0 HE2 PHE B 54 15.174 -1.727 5.682 1.00 25.00 H new ATOM 0 HZ PHE B 54 12.907 -0.852 5.170 1.00 25.00 H new