USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 377 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 Single : A 1 ALA N :NH3+ 139:sc= 0.025 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -132:sc= -1.98 (180deg=-5.17!) USER MOD Single : A 12 ASN : amide:sc= -0.167 K(o=-0.17,f=-2.4!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.153 K(o=-0.15,f=-1.7!) USER MOD Single : A 17 SER OG : rot -48:sc= 0.898 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 20:sc= 1.15 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -140:sc= -0.948 (180deg=-1.78!) USER MOD Single : A 43 LYS NZ :NH3+ -168:sc= -1.3 (180deg=-2.12!) USER MOD Single : A 44 LYS NZ :NH3+ 164:sc= -0.503 (180deg=-1.45!) USER MOD Single : A 46 THR OG1 : rot -99:sc= 0.0926 USER MOD Single : A 47 SER OG : rot -35:sc= 1.2 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc=-0.00555 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.057 -12.488 17.852 1.00 0.00 N ATOM 2 CA ALA A 1 4.175 -11.186 18.568 1.00 0.00 C ATOM 3 C ALA A 1 2.819 -10.494 18.615 1.00 0.00 C ATOM 4 O ALA A 1 2.055 -10.538 17.650 1.00 0.00 O ATOM 5 CB ALA A 1 5.193 -10.273 17.874 1.00 0.00 C ATOM 0 H1 ALA A 1 4.882 -12.620 17.233 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.016 -13.263 18.545 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.190 -12.491 17.278 1.00 0.00 H new ATOM 0 HA ALA A 1 4.519 -11.384 19.583 1.00 0.00 H new ATOM 0 HB1 ALA A 1 5.262 -9.329 18.414 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.169 -10.758 17.864 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.872 -10.083 16.850 1.00 0.00 H new ATOM 13 N GLU A 2 2.524 -9.856 19.744 1.00 0.00 N ATOM 14 CA GLU A 2 1.258 -9.156 19.926 1.00 0.00 C ATOM 15 C GLU A 2 0.979 -8.236 18.743 1.00 0.00 C ATOM 16 O GLU A 2 1.787 -7.366 18.418 1.00 0.00 O ATOM 17 CB GLU A 2 1.295 -8.340 21.214 1.00 0.00 C ATOM 18 CG GLU A 2 0.041 -8.574 22.053 1.00 0.00 C ATOM 19 CD GLU A 2 0.053 -7.675 23.283 1.00 0.00 C ATOM 20 OE1 GLU A 2 0.890 -6.750 23.337 1.00 0.00 O ATOM 21 OE2 GLU A 2 -0.776 -7.899 24.190 1.00 0.00 O ATOM 0 H GLU A 2 3.148 -9.810 20.549 1.00 0.00 H new ATOM 0 HA GLU A 2 0.460 -9.896 19.989 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.178 -8.609 21.793 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.382 -7.280 20.974 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.848 -8.372 21.455 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.011 -9.619 22.358 1.00 0.00 H new ATOM 28 N GLY A 3 -0.170 -8.431 18.104 1.00 0.00 N ATOM 29 CA GLY A 3 -0.555 -7.616 16.961 1.00 0.00 C ATOM 30 C GLY A 3 -0.754 -6.169 17.382 1.00 0.00 C ATOM 31 O GLY A 3 -1.826 -5.787 17.852 1.00 0.00 O ATOM 0 H GLY A 3 -0.850 -9.147 18.360 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.213 -7.674 16.190 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.475 -8.004 16.524 1.00 0.00 H new ATOM 35 N ASP A 4 0.290 -5.371 17.214 1.00 0.00 N ATOM 36 CA ASP A 4 0.245 -3.960 17.578 1.00 0.00 C ATOM 37 C ASP A 4 1.320 -3.186 16.832 1.00 0.00 C ATOM 38 O ASP A 4 1.023 -2.357 15.973 1.00 0.00 O ATOM 39 CB ASP A 4 0.441 -3.807 19.083 1.00 0.00 C ATOM 40 CG ASP A 4 -0.247 -2.542 19.581 1.00 0.00 C ATOM 41 OD1 ASP A 4 -1.042 -1.957 18.815 1.00 0.00 O ATOM 42 OD2 ASP A 4 0.010 -2.139 20.734 1.00 0.00 O ATOM 0 H ASP A 4 1.183 -5.677 16.826 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.729 -3.557 17.301 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.035 -4.677 19.600 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.505 -3.766 19.316 1.00 0.00 H new ATOM 47 N ASP A 5 2.572 -3.465 17.171 1.00 0.00 N ATOM 48 CA ASP A 5 3.705 -2.802 16.540 1.00 0.00 C ATOM 49 C ASP A 5 5.014 -3.326 17.120 1.00 0.00 C ATOM 50 O ASP A 5 5.624 -2.683 17.975 1.00 0.00 O ATOM 51 CB ASP A 5 3.612 -1.294 16.749 1.00 0.00 C ATOM 52 CG ASP A 5 4.597 -0.572 15.839 1.00 0.00 C ATOM 53 OD1 ASP A 5 4.284 -0.396 14.642 1.00 0.00 O ATOM 54 OD2 ASP A 5 5.682 -0.184 16.324 1.00 0.00 O ATOM 0 H ASP A 5 2.829 -4.149 17.883 1.00 0.00 H new ATOM 0 HA ASP A 5 3.683 -3.015 15.471 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.598 -0.953 16.541 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.823 -1.051 17.790 1.00 0.00 H new ATOM 59 N PRO A 6 5.463 -4.507 16.662 1.00 0.00 N ATOM 60 CA PRO A 6 6.704 -5.122 17.131 1.00 0.00 C ATOM 61 C PRO A 6 7.915 -4.657 16.328 1.00 0.00 C ATOM 62 O PRO A 6 9.001 -5.228 16.441 1.00 0.00 O ATOM 63 CB PRO A 6 6.458 -6.610 16.923 1.00 0.00 C ATOM 64 CG PRO A 6 5.432 -6.710 15.832 1.00 0.00 C ATOM 65 CD PRO A 6 4.808 -5.342 15.649 1.00 0.00 C ATOM 0 HA PRO A 6 6.931 -4.857 18.164 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.378 -7.122 16.642 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.100 -7.078 17.840 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.894 -7.045 14.904 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.670 -7.445 16.092 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.981 -4.957 14.644 1.00 0.00 H new ATOM 0 HD3 PRO A 6 3.729 -5.374 15.797 1.00 0.00 H new ATOM 73 N ALA A 7 7.727 -3.620 15.515 1.00 0.00 N ATOM 74 CA ALA A 7 8.807 -3.085 14.696 1.00 0.00 C ATOM 75 C ALA A 7 9.402 -1.833 15.335 1.00 0.00 C ATOM 76 O ALA A 7 10.103 -1.067 14.674 1.00 0.00 O ATOM 77 CB ALA A 7 8.287 -2.752 13.302 1.00 0.00 C ATOM 0 H ALA A 7 6.836 -3.135 15.407 1.00 0.00 H new ATOM 0 HA ALA A 7 9.588 -3.842 14.621 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.100 -2.353 12.696 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.896 -3.655 12.834 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.493 -2.009 13.378 1.00 0.00 H new ATOM 83 N LYS A 8 9.122 -1.627 16.621 1.00 0.00 N ATOM 84 CA LYS A 8 9.632 -0.471 17.338 1.00 0.00 C ATOM 85 C LYS A 8 11.155 -0.473 17.331 1.00 0.00 C ATOM 86 O LYS A 8 11.788 0.583 17.334 1.00 0.00 O ATOM 87 CB LYS A 8 9.113 -0.498 18.771 1.00 0.00 C ATOM 88 CG LYS A 8 9.697 -1.678 19.551 1.00 0.00 C ATOM 89 CD LYS A 8 8.711 -2.236 20.597 1.00 0.00 C ATOM 90 CE LYS A 8 7.847 -1.149 21.258 1.00 0.00 C ATOM 91 NZ LYS A 8 8.624 0.101 21.500 1.00 0.00 N ATOM 0 H LYS A 8 8.543 -2.250 17.184 1.00 0.00 H new ATOM 0 HA LYS A 8 9.288 0.438 16.845 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.371 0.435 19.271 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.025 -0.566 18.765 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.971 -2.471 18.855 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.613 -1.362 20.051 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.060 -2.967 20.118 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.271 -2.765 21.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.990 -0.928 20.621 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.453 -1.522 22.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.465 0.425 22.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.637 -0.087 21.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.313 0.838 20.835 1.00 0.00 H new ATOM 105 N ALA A 9 11.738 -1.667 17.321 1.00 0.00 N ATOM 106 CA ALA A 9 13.189 -1.812 17.312 1.00 0.00 C ATOM 107 C ALA A 9 13.740 -1.505 15.927 1.00 0.00 C ATOM 108 O ALA A 9 14.671 -0.712 15.779 1.00 0.00 O ATOM 109 CB ALA A 9 13.572 -3.231 17.722 1.00 0.00 C ATOM 0 H ALA A 9 11.227 -2.550 17.319 1.00 0.00 H new ATOM 0 HA ALA A 9 13.617 -1.107 18.024 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.657 -3.332 17.713 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.197 -3.434 18.725 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.136 -3.943 17.021 1.00 0.00 H new ATOM 115 N ALA A 10 13.160 -2.134 14.911 1.00 0.00 N ATOM 116 CA ALA A 10 13.591 -1.925 13.533 1.00 0.00 C ATOM 117 C ALA A 10 13.396 -0.467 13.135 1.00 0.00 C ATOM 118 O ALA A 10 14.105 0.053 12.274 1.00 0.00 O ATOM 119 CB ALA A 10 12.800 -2.830 12.595 1.00 0.00 C ATOM 0 H ALA A 10 12.389 -2.794 15.016 1.00 0.00 H new ATOM 0 HA ALA A 10 14.650 -2.172 13.456 1.00 0.00 H new ATOM 0 HB1 ALA A 10 13.129 -2.667 11.569 1.00 0.00 H new ATOM 0 HB2 ALA A 10 12.967 -3.872 12.868 1.00 0.00 H new ATOM 0 HB3 ALA A 10 11.738 -2.599 12.677 1.00 0.00 H new ATOM 125 N PHE A 11 12.428 0.188 13.768 1.00 0.00 N ATOM 126 CA PHE A 11 12.134 1.589 13.482 1.00 0.00 C ATOM 127 C PHE A 11 13.203 2.489 14.089 1.00 0.00 C ATOM 128 O PHE A 11 13.694 3.412 13.440 1.00 0.00 O ATOM 129 CB PHE A 11 10.763 1.956 14.043 1.00 0.00 C ATOM 130 CG PHE A 11 10.005 2.930 13.159 1.00 0.00 C ATOM 131 CD1 PHE A 11 10.380 4.267 13.123 1.00 0.00 C ATOM 132 CD2 PHE A 11 8.934 2.495 12.381 1.00 0.00 C ATOM 133 CE1 PHE A 11 9.692 5.161 12.317 1.00 0.00 C ATOM 134 CE2 PHE A 11 8.250 3.394 11.578 1.00 0.00 C ATOM 135 CZ PHE A 11 8.628 4.725 11.546 1.00 0.00 C ATOM 0 H PHE A 11 11.833 -0.229 14.484 1.00 0.00 H new ATOM 0 HA PHE A 11 12.129 1.733 12.402 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.172 1.049 14.166 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.886 2.393 15.034 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.209 4.611 13.724 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.637 1.457 12.404 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.987 6.200 12.291 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.420 3.055 10.976 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.093 5.423 10.920 1.00 0.00 H new ATOM 145 N ASN A 12 13.561 2.212 15.339 1.00 0.00 N ATOM 146 CA ASN A 12 14.574 2.995 16.038 1.00 0.00 C ATOM 147 C ASN A 12 15.966 2.677 15.500 1.00 0.00 C ATOM 148 O ASN A 12 16.891 3.478 15.641 1.00 0.00 O ATOM 149 CB ASN A 12 14.515 2.701 17.533 1.00 0.00 C ATOM 150 CG ASN A 12 15.094 3.867 18.324 1.00 0.00 C ATOM 151 OD1 ASN A 12 15.218 4.977 17.810 1.00 0.00 O ATOM 152 ND2 ASN A 12 15.451 3.613 19.578 1.00 0.00 N ATOM 0 H ASN A 12 13.164 1.450 15.889 1.00 0.00 H new ATOM 0 HA ASN A 12 14.372 4.053 15.870 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.483 2.524 17.835 1.00 0.00 H new ATOM 0 HB3 ASN A 12 15.072 1.791 17.754 1.00 0.00 H new ATOM 0 HD21 ASN A 12 15.846 4.355 20.156 1.00 0.00 H new ATOM 0 HD22 ASN A 12 15.330 2.676 19.963 1.00 0.00 H new ATOM 159 N SER A 13 16.113 1.506 14.883 1.00 0.00 N ATOM 160 CA SER A 13 17.400 1.091 14.327 1.00 0.00 C ATOM 161 C SER A 13 17.568 1.636 12.914 1.00 0.00 C ATOM 162 O SER A 13 18.679 1.950 12.487 1.00 0.00 O ATOM 163 CB SER A 13 17.501 -0.433 14.309 1.00 0.00 C ATOM 164 OG SER A 13 18.752 -0.854 14.829 1.00 0.00 O ATOM 0 H SER A 13 15.360 0.830 14.756 1.00 0.00 H new ATOM 0 HA SER A 13 18.194 1.493 14.957 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.692 -0.864 14.899 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.383 -0.799 13.289 1.00 0.00 H new ATOM 0 HG SER A 13 18.801 -1.833 14.812 1.00 0.00 H new ATOM 170 N LEU A 14 16.458 1.747 12.191 1.00 0.00 N ATOM 171 CA LEU A 14 16.481 2.256 10.824 1.00 0.00 C ATOM 172 C LEU A 14 17.179 3.611 10.782 1.00 0.00 C ATOM 173 O LEU A 14 17.941 3.900 9.859 1.00 0.00 O ATOM 174 CB LEU A 14 15.053 2.388 10.296 1.00 0.00 C ATOM 175 CG LEU A 14 15.022 3.059 8.908 1.00 0.00 C ATOM 176 CD1 LEU A 14 15.692 2.177 7.846 1.00 0.00 C ATOM 177 CD2 LEU A 14 13.587 3.393 8.477 1.00 0.00 C ATOM 0 H LEU A 14 15.530 1.491 12.529 1.00 0.00 H new ATOM 0 HA LEU A 14 17.031 1.557 10.194 1.00 0.00 H new ATOM 0 HB2 LEU A 14 14.594 1.401 10.234 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.458 2.973 10.997 1.00 0.00 H new ATOM 0 HG LEU A 14 15.583 3.989 8.993 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.653 2.679 6.879 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.732 2.001 8.122 1.00 0.00 H new ATOM 0 HD13 LEU A 14 15.168 1.224 7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 14 13.603 3.865 7.494 1.00 0.00 H new ATOM 0 HD22 LEU A 14 12.999 2.477 8.430 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.139 4.075 9.200 1.00 0.00 H new ATOM 189 N GLN A 15 16.908 4.436 11.785 1.00 0.00 N ATOM 190 CA GLN A 15 17.504 5.766 11.872 1.00 0.00 C ATOM 191 C GLN A 15 19.019 5.665 11.996 1.00 0.00 C ATOM 192 O GLN A 15 19.753 6.470 11.422 1.00 0.00 O ATOM 193 CB GLN A 15 16.931 6.508 13.077 1.00 0.00 C ATOM 194 CG GLN A 15 17.551 7.894 13.229 1.00 0.00 C ATOM 195 CD GLN A 15 16.835 8.892 12.328 1.00 0.00 C ATOM 196 OE1 GLN A 15 15.633 8.774 12.088 1.00 0.00 O ATOM 197 NE2 GLN A 15 17.574 9.877 11.829 1.00 0.00 N ATOM 0 H GLN A 15 16.277 4.208 12.553 1.00 0.00 H new ATOM 0 HA GLN A 15 17.267 6.317 10.962 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.851 6.602 12.967 1.00 0.00 H new ATOM 0 HB3 GLN A 15 17.110 5.927 13.982 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.485 8.218 14.268 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.610 7.857 12.973 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.567 9.935 12.055 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.148 10.575 11.220 1.00 0.00 H new ATOM 206 N ALA A 16 19.482 4.673 12.748 1.00 0.00 N ATOM 207 CA ALA A 16 20.915 4.466 12.949 1.00 0.00 C ATOM 208 C ALA A 16 21.485 3.522 11.894 1.00 0.00 C ATOM 209 O ALA A 16 22.575 2.976 12.065 1.00 0.00 O ATOM 210 CB ALA A 16 21.161 3.892 14.339 1.00 0.00 C ATOM 0 H ALA A 16 18.887 3.998 13.229 1.00 0.00 H new ATOM 0 HA ALA A 16 21.417 5.429 12.855 1.00 0.00 H new ATOM 0 HB1 ALA A 16 22.230 3.739 14.485 1.00 0.00 H new ATOM 0 HB2 ALA A 16 20.788 4.587 15.091 1.00 0.00 H new ATOM 0 HB3 ALA A 16 20.641 2.939 14.436 1.00 0.00 H new ATOM 216 N SER A 17 20.749 3.332 10.803 1.00 0.00 N ATOM 217 CA SER A 17 21.190 2.453 9.726 1.00 0.00 C ATOM 218 C SER A 17 21.534 3.269 8.486 1.00 0.00 C ATOM 219 O SER A 17 21.264 2.850 7.361 1.00 0.00 O ATOM 220 CB SER A 17 20.096 1.442 9.399 1.00 0.00 C ATOM 221 OG SER A 17 19.130 2.019 8.533 1.00 0.00 O ATOM 0 H SER A 17 19.845 3.775 10.642 1.00 0.00 H new ATOM 0 HA SER A 17 22.082 1.919 10.052 1.00 0.00 H new ATOM 0 HB2 SER A 17 20.535 0.562 8.929 1.00 0.00 H new ATOM 0 HB3 SER A 17 19.615 1.107 10.318 1.00 0.00 H new ATOM 0 HG SER A 17 18.864 2.897 8.878 1.00 0.00 H new ATOM 227 N ALA A 18 22.133 4.435 8.700 1.00 0.00 N ATOM 228 CA ALA A 18 22.519 5.315 7.601 1.00 0.00 C ATOM 229 C ALA A 18 23.957 5.044 7.190 1.00 0.00 C ATOM 230 O ALA A 18 24.755 5.968 7.034 1.00 0.00 O ATOM 231 CB ALA A 18 22.368 6.769 8.021 1.00 0.00 C ATOM 0 H ALA A 18 22.363 4.794 9.627 1.00 0.00 H new ATOM 0 HA ALA A 18 21.866 5.119 6.751 1.00 0.00 H new ATOM 0 HB1 ALA A 18 22.658 7.418 7.195 1.00 0.00 H new ATOM 0 HB2 ALA A 18 21.330 6.964 8.289 1.00 0.00 H new ATOM 0 HB3 ALA A 18 23.008 6.968 8.881 1.00 0.00 H new ATOM 237 N THR A 19 24.279 3.772 7.013 1.00 0.00 N ATOM 238 CA THR A 19 25.622 3.366 6.616 1.00 0.00 C ATOM 239 C THR A 19 25.679 3.128 5.114 1.00 0.00 C ATOM 240 O THR A 19 26.499 2.349 4.629 1.00 0.00 O ATOM 241 CB THR A 19 26.027 2.094 7.358 1.00 0.00 C ATOM 242 OG1 THR A 19 25.190 1.018 6.963 1.00 0.00 O ATOM 243 CG2 THR A 19 25.944 2.290 8.875 1.00 0.00 C ATOM 0 H THR A 19 23.626 2.998 7.138 1.00 0.00 H new ATOM 0 HA THR A 19 26.317 4.165 6.873 1.00 0.00 H new ATOM 0 HB THR A 19 27.061 1.864 7.101 1.00 0.00 H new ATOM 0 HG1 THR A 19 25.456 0.205 7.441 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.238 1.368 9.378 1.00 0.00 H new ATOM 0 HG22 THR A 19 26.613 3.096 9.175 1.00 0.00 H new ATOM 0 HG23 THR A 19 24.921 2.545 9.154 1.00 0.00 H new ATOM 251 N GLU A 20 24.803 3.806 4.379 1.00 0.00 N ATOM 252 CA GLU A 20 24.757 3.671 2.931 1.00 0.00 C ATOM 253 C GLU A 20 25.752 4.614 2.263 1.00 0.00 C ATOM 254 O GLU A 20 25.993 4.521 1.061 1.00 0.00 O ATOM 255 CB GLU A 20 23.344 3.965 2.432 1.00 0.00 C ATOM 256 CG GLU A 20 22.740 2.769 1.694 1.00 0.00 C ATOM 257 CD GLU A 20 23.701 2.247 0.633 1.00 0.00 C ATOM 258 OE1 GLU A 20 23.703 2.795 -0.490 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.448 1.289 0.926 1.00 0.00 O ATOM 0 H GLU A 20 24.116 4.454 4.764 1.00 0.00 H new ATOM 0 HA GLU A 20 25.030 2.648 2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 20 22.708 4.229 3.277 1.00 0.00 H new ATOM 0 HB3 GLU A 20 23.366 4.829 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 20 22.510 1.975 2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 20 21.799 3.061 1.227 1.00 0.00 H new ATOM 266 N TYR A 21 26.323 5.523 3.043 1.00 0.00 N ATOM 267 CA TYR A 21 27.287 6.486 2.518 1.00 0.00 C ATOM 268 C TYR A 21 28.696 6.200 3.036 1.00 0.00 C ATOM 269 O TYR A 21 29.680 6.628 2.433 1.00 0.00 O ATOM 270 CB TYR A 21 26.870 7.899 2.910 1.00 0.00 C ATOM 271 CG TYR A 21 25.750 8.436 2.048 1.00 0.00 C ATOM 272 CD1 TYR A 21 26.035 9.124 0.877 1.00 0.00 C ATOM 273 CD2 TYR A 21 24.432 8.237 2.426 1.00 0.00 C ATOM 274 CE1 TYR A 21 25.003 9.612 0.093 1.00 0.00 C ATOM 275 CE2 TYR A 21 23.403 8.724 1.639 1.00 0.00 C ATOM 276 CZ TYR A 21 23.694 9.410 0.477 1.00 0.00 C ATOM 277 OH TYR A 21 22.670 9.896 -0.303 1.00 0.00 O ATOM 0 H TYR A 21 26.136 5.615 4.042 1.00 0.00 H new ATOM 0 HA TYR A 21 27.300 6.395 1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 21 26.555 7.904 3.953 1.00 0.00 H new ATOM 0 HB3 TYR A 21 27.732 8.562 2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 21 27.061 9.279 0.577 1.00 0.00 H new ATOM 0 HD2 TYR A 21 24.207 7.701 3.336 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.223 10.150 -0.817 1.00 0.00 H new ATOM 0 HE2 TYR A 21 22.376 8.568 1.933 1.00 0.00 H new ATOM 0 HH TYR A 21 21.810 9.668 0.107 1.00 0.00 H new ATOM 287 N ILE A 22 28.793 5.486 4.155 1.00 0.00 N ATOM 288 CA ILE A 22 30.090 5.159 4.745 1.00 0.00 C ATOM 289 C ILE A 22 30.628 3.831 4.193 1.00 0.00 C ATOM 290 O ILE A 22 31.755 3.441 4.499 1.00 0.00 O ATOM 291 CB ILE A 22 29.948 5.087 6.276 1.00 0.00 C ATOM 292 CG1 ILE A 22 29.590 6.476 6.866 1.00 0.00 C ATOM 293 CG2 ILE A 22 31.220 4.523 6.932 1.00 0.00 C ATOM 294 CD1 ILE A 22 30.810 7.395 7.019 1.00 0.00 C ATOM 0 H ILE A 22 27.991 5.123 4.671 1.00 0.00 H new ATOM 0 HA ILE A 22 30.804 5.940 4.482 1.00 0.00 H new ATOM 0 HB ILE A 22 29.130 4.403 6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.856 6.960 6.222 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.119 6.341 7.840 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.086 4.486 8.013 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.409 3.518 6.555 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.068 5.165 6.693 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.495 8.351 7.436 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.535 6.929 7.686 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.267 7.558 6.043 1.00 0.00 H new ATOM 306 N GLY A 23 29.828 3.137 3.383 1.00 0.00 N ATOM 307 CA GLY A 23 30.245 1.863 2.808 1.00 0.00 C ATOM 308 C GLY A 23 31.114 2.075 1.573 1.00 0.00 C ATOM 309 O GLY A 23 31.922 1.216 1.220 1.00 0.00 O ATOM 0 H GLY A 23 28.891 3.436 3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.798 1.289 3.551 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.366 1.276 2.541 1.00 0.00 H new ATOM 313 N TYR A 24 30.947 3.221 0.920 1.00 0.00 N ATOM 314 CA TYR A 24 31.720 3.540 -0.279 1.00 0.00 C ATOM 315 C TYR A 24 33.132 3.972 0.100 1.00 0.00 C ATOM 316 O TYR A 24 34.074 3.788 -0.671 1.00 0.00 O ATOM 317 CB TYR A 24 31.034 4.654 -1.070 1.00 0.00 C ATOM 318 CG TYR A 24 29.527 4.496 -1.199 1.00 0.00 C ATOM 319 CD1 TYR A 24 28.909 3.267 -0.987 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.754 5.595 -1.545 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.536 3.149 -1.120 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.381 5.469 -1.678 1.00 0.00 C ATOM 323 CZ TYR A 24 26.781 4.248 -1.466 1.00 0.00 C ATOM 324 OH TYR A 24 25.416 4.125 -1.599 1.00 0.00 O ATOM 0 H TYR A 24 30.284 3.944 1.199 1.00 0.00 H new ATOM 0 HA TYR A 24 31.778 2.646 -0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.247 5.609 -0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.470 4.695 -2.068 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.501 2.405 -0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.225 6.553 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 24 27.057 2.196 -0.953 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.782 6.327 -1.947 1.00 0.00 H new ATOM 0 HH TYR A 24 25.112 3.324 -1.123 1.00 0.00 H new ATOM 334 N ALA A 25 33.275 4.544 1.289 1.00 0.00 N ATOM 335 CA ALA A 25 34.576 5.000 1.770 1.00 0.00 C ATOM 336 C ALA A 25 35.531 3.822 1.959 1.00 0.00 C ATOM 337 O ALA A 25 36.739 4.013 2.092 1.00 0.00 O ATOM 338 CB ALA A 25 34.406 5.744 3.090 1.00 0.00 C ATOM 0 H ALA A 25 32.506 4.704 1.940 1.00 0.00 H new ATOM 0 HA ALA A 25 35.002 5.672 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 25 35.379 6.082 3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 25 33.755 6.605 2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 25 33.962 5.077 3.829 1.00 0.00 H new ATOM 344 N TRP A 26 34.987 2.607 1.978 1.00 0.00 N ATOM 345 CA TRP A 26 35.796 1.408 2.161 1.00 0.00 C ATOM 346 C TRP A 26 36.380 0.940 0.833 1.00 0.00 C ATOM 347 O TRP A 26 37.588 0.736 0.711 1.00 0.00 O ATOM 348 CB TRP A 26 34.937 0.298 2.760 1.00 0.00 C ATOM 349 CG TRP A 26 35.211 0.072 4.213 1.00 0.00 C ATOM 350 CD1 TRP A 26 34.369 0.340 5.256 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.412 -0.477 4.792 1.00 0.00 C ATOM 352 NE1 TRP A 26 34.987 -0.010 6.423 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.230 -0.512 6.180 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.620 -0.941 4.268 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.207 -0.988 7.038 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.604 -1.419 5.122 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.398 -1.443 6.496 1.00 0.00 C ATOM 0 H TRP A 26 33.989 2.429 1.869 1.00 0.00 H new ATOM 0 HA TRP A 26 36.618 1.645 2.837 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.884 0.549 2.628 1.00 0.00 H new ATOM 0 HB3 TRP A 26 35.115 -0.628 2.213 1.00 0.00 H new ATOM 0 HD1 TRP A 26 33.378 0.760 5.171 1.00 0.00 H new ATOM 0 HE1 TRP A 26 34.574 0.091 7.350 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.788 -0.928 3.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.044 -1.004 8.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 39.539 -1.776 4.715 1.00 0.00 H new ATOM 0 HH2 TRP A 26 39.173 -1.820 7.147 1.00 0.00 H new ATOM 368 N ALA A 27 35.511 0.757 -0.158 1.00 0.00 N ATOM 369 CA ALA A 27 35.928 0.295 -1.480 1.00 0.00 C ATOM 370 C ALA A 27 37.156 1.053 -1.973 1.00 0.00 C ATOM 371 O ALA A 27 38.004 0.488 -2.665 1.00 0.00 O ATOM 372 CB ALA A 27 34.784 0.461 -2.474 1.00 0.00 C ATOM 0 H ALA A 27 34.508 0.923 -0.070 1.00 0.00 H new ATOM 0 HA ALA A 27 36.192 -0.760 -1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 27 35.103 0.114 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 27 33.927 -0.125 -2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.503 1.513 -2.534 1.00 0.00 H new ATOM 378 N MET A 28 37.255 2.332 -1.620 1.00 0.00 N ATOM 379 CA MET A 28 38.383 3.147 -2.035 1.00 0.00 C ATOM 380 C MET A 28 39.622 2.767 -1.237 1.00 0.00 C ATOM 381 O MET A 28 40.724 2.692 -1.780 1.00 0.00 O ATOM 382 CB MET A 28 38.066 4.624 -1.822 1.00 0.00 C ATOM 383 CG MET A 28 37.114 5.208 -2.878 1.00 0.00 C ATOM 384 SD MET A 28 37.594 4.805 -4.567 1.00 0.00 S ATOM 385 CE MET A 28 37.422 6.412 -5.359 1.00 0.00 C ATOM 0 H MET A 28 36.567 2.822 -1.048 1.00 0.00 H new ATOM 0 HA MET A 28 38.573 2.972 -3.094 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.623 4.753 -0.835 1.00 0.00 H new ATOM 0 HB3 MET A 28 38.997 5.192 -1.830 1.00 0.00 H new ATOM 0 HG2 MET A 28 36.106 4.835 -2.695 1.00 0.00 H new ATOM 0 HG3 MET A 28 37.078 6.292 -2.766 1.00 0.00 H new ATOM 0 HE1 MET A 28 37.685 6.328 -6.414 1.00 0.00 H new ATOM 0 HE2 MET A 28 36.391 6.754 -5.268 1.00 0.00 H new ATOM 0 HE3 MET A 28 38.086 7.129 -4.876 1.00 0.00 H new ATOM 395 N VAL A 29 39.434 2.523 0.058 1.00 0.00 N ATOM 396 CA VAL A 29 40.537 2.145 0.940 1.00 0.00 C ATOM 397 C VAL A 29 41.338 1.005 0.307 1.00 0.00 C ATOM 398 O VAL A 29 42.561 1.080 0.188 1.00 0.00 O ATOM 399 CB VAL A 29 39.968 1.772 2.330 1.00 0.00 C ATOM 400 CG1 VAL A 29 40.182 0.299 2.700 1.00 0.00 C ATOM 401 CG2 VAL A 29 40.566 2.673 3.408 1.00 0.00 C ATOM 0 H VAL A 29 38.527 2.580 0.521 1.00 0.00 H new ATOM 0 HA VAL A 29 41.224 2.980 1.076 1.00 0.00 H new ATOM 0 HB VAL A 29 38.891 1.927 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 29 39.759 0.106 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 29 39.690 -0.336 1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 29 41.249 0.079 2.714 1.00 0.00 H new ATOM 0 HG21 VAL A 29 40.156 2.399 4.380 1.00 0.00 H new ATOM 0 HG22 VAL A 29 41.649 2.552 3.424 1.00 0.00 H new ATOM 0 HG23 VAL A 29 40.320 3.712 3.191 1.00 0.00 H new ATOM 411 N VAL A 30 40.631 -0.042 -0.099 1.00 0.00 N ATOM 412 CA VAL A 30 41.251 -1.197 -0.724 1.00 0.00 C ATOM 413 C VAL A 30 42.166 -0.758 -1.861 1.00 0.00 C ATOM 414 O VAL A 30 43.217 -1.356 -2.092 1.00 0.00 O ATOM 415 CB VAL A 30 40.162 -2.117 -1.253 1.00 0.00 C ATOM 416 CG1 VAL A 30 40.776 -3.333 -1.921 1.00 0.00 C ATOM 417 CG2 VAL A 30 39.225 -2.541 -0.127 1.00 0.00 C ATOM 0 H VAL A 30 39.618 -0.112 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 30 41.854 -1.728 0.013 1.00 0.00 H new ATOM 0 HB VAL A 30 39.580 -1.572 -1.996 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.984 -3.982 -2.294 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.405 -3.013 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.381 -3.879 -1.197 1.00 0.00 H new ATOM 0 HG21 VAL A 30 38.452 -3.199 -0.525 1.00 0.00 H new ATOM 0 HG22 VAL A 30 39.792 -3.069 0.639 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.759 -1.658 0.311 1.00 0.00 H new ATOM 427 N VAL A 31 41.760 0.292 -2.568 1.00 0.00 N ATOM 428 CA VAL A 31 42.536 0.817 -3.678 1.00 0.00 C ATOM 429 C VAL A 31 43.694 1.660 -3.160 1.00 0.00 C ATOM 430 O VAL A 31 44.726 1.790 -3.818 1.00 0.00 O ATOM 431 CB VAL A 31 41.625 1.648 -4.579 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.429 2.349 -5.662 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.547 0.764 -5.205 1.00 0.00 C ATOM 0 H VAL A 31 40.892 0.796 -2.388 1.00 0.00 H new ATOM 0 HA VAL A 31 42.952 -0.009 -4.255 1.00 0.00 H new ATOM 0 HB VAL A 31 41.142 2.409 -3.967 1.00 0.00 H new ATOM 0 HG11 VAL A 31 41.759 2.935 -6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.163 3.010 -5.200 1.00 0.00 H new ATOM 0 HG13 VAL A 31 42.943 1.606 -6.272 1.00 0.00 H new ATOM 0 HG21 VAL A 31 39.905 1.370 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 31 41.018 -0.018 -5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 31 39.947 0.308 -4.417 1.00 0.00 H new ATOM 443 N ILE A 32 43.516 2.223 -1.975 1.00 0.00 N ATOM 444 CA ILE A 32 44.545 3.051 -1.354 1.00 0.00 C ATOM 445 C ILE A 32 45.561 2.174 -0.630 1.00 0.00 C ATOM 446 O ILE A 32 46.703 2.580 -0.416 1.00 0.00 O ATOM 447 CB ILE A 32 43.910 4.034 -0.374 1.00 0.00 C ATOM 448 CG1 ILE A 32 42.914 4.941 -1.095 1.00 0.00 C ATOM 449 CG2 ILE A 32 44.980 4.872 0.319 1.00 0.00 C ATOM 450 CD1 ILE A 32 42.275 5.938 -0.131 1.00 0.00 C ATOM 0 H ILE A 32 42.666 2.123 -1.420 1.00 0.00 H new ATOM 0 HA ILE A 32 45.058 3.613 -2.134 1.00 0.00 H new ATOM 0 HB ILE A 32 43.375 3.461 0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 32 43.422 5.480 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.138 4.334 -1.562 1.00 0.00 H new ATOM 0 HG21 ILE A 32 44.506 5.566 1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 32 45.657 4.217 0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 32 45.543 5.433 -0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 32 41.571 6.569 -0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 32 41.747 5.397 0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 32 43.050 6.560 0.316 1.00 0.00 H new ATOM 462 N VAL A 33 45.137 0.969 -0.255 1.00 0.00 N ATOM 463 CA VAL A 33 45.993 0.032 0.442 1.00 0.00 C ATOM 464 C VAL A 33 47.131 -0.429 -0.461 1.00 0.00 C ATOM 465 O VAL A 33 48.244 -0.672 0.004 1.00 0.00 O ATOM 466 CB VAL A 33 45.150 -1.156 0.885 1.00 0.00 C ATOM 467 CG1 VAL A 33 46.017 -2.194 1.567 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.027 -0.698 1.811 1.00 0.00 C ATOM 0 H VAL A 33 44.193 0.623 -0.428 1.00 0.00 H new ATOM 0 HA VAL A 33 46.436 0.516 1.312 1.00 0.00 H new ATOM 0 HB VAL A 33 44.701 -1.611 0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.399 -3.037 1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.782 -2.541 0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.494 -1.752 2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.434 -1.560 2.118 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.454 -0.219 2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.389 0.012 1.285 1.00 0.00 H new ATOM 478 N GLY A 34 46.847 -0.550 -1.754 1.00 0.00 N ATOM 479 CA GLY A 34 47.852 -0.983 -2.719 1.00 0.00 C ATOM 480 C GLY A 34 48.921 0.085 -2.898 1.00 0.00 C ATOM 481 O GLY A 34 50.114 -0.215 -2.912 1.00 0.00 O ATOM 0 H GLY A 34 45.931 -0.355 -2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.312 -1.912 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.377 -1.193 -3.677 1.00 0.00 H new ATOM 485 N ALA A 35 48.488 1.338 -3.023 1.00 0.00 N ATOM 486 CA ALA A 35 49.415 2.454 -3.188 1.00 0.00 C ATOM 487 C ALA A 35 50.494 2.402 -2.111 1.00 0.00 C ATOM 488 O ALA A 35 51.601 2.906 -2.301 1.00 0.00 O ATOM 489 CB ALA A 35 48.657 3.777 -3.109 1.00 0.00 C ATOM 0 H ALA A 35 47.504 1.605 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 35 49.891 2.378 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.356 4.605 -3.233 1.00 0.00 H new ATOM 0 HB2 ALA A 35 47.907 3.814 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.167 3.858 -2.139 1.00 0.00 H new ATOM 495 N THR A 36 50.158 1.786 -0.980 1.00 0.00 N ATOM 496 CA THR A 36 51.083 1.650 0.141 1.00 0.00 C ATOM 497 C THR A 36 52.081 0.525 -0.131 1.00 0.00 C ATOM 498 O THR A 36 53.278 0.673 0.117 1.00 0.00 O ATOM 499 CB THR A 36 50.281 1.371 1.417 1.00 0.00 C ATOM 500 OG1 THR A 36 49.577 2.541 1.807 1.00 0.00 O ATOM 501 CG2 THR A 36 51.182 0.905 2.560 1.00 0.00 C ATOM 0 H THR A 36 49.242 1.369 -0.816 1.00 0.00 H new ATOM 0 HA THR A 36 51.647 2.574 0.268 1.00 0.00 H new ATOM 0 HB THR A 36 49.575 0.569 1.200 1.00 0.00 H new ATOM 0 HG1 THR A 36 49.064 2.358 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.577 0.717 3.447 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.694 -0.012 2.269 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.919 1.677 2.780 1.00 0.00 H new ATOM 509 N ILE A 37 51.583 -0.599 -0.638 1.00 0.00 N ATOM 510 CA ILE A 37 52.434 -1.748 -0.938 1.00 0.00 C ATOM 511 C ILE A 37 53.531 -1.361 -1.925 1.00 0.00 C ATOM 512 O ILE A 37 54.576 -2.009 -1.990 1.00 0.00 O ATOM 513 CB ILE A 37 51.595 -2.885 -1.511 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.484 -3.263 -0.538 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.470 -4.096 -1.823 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.691 -4.471 -1.033 1.00 0.00 C ATOM 0 H ILE A 37 50.595 -0.739 -0.850 1.00 0.00 H new ATOM 0 HA ILE A 37 52.903 -2.082 -0.012 1.00 0.00 H new ATOM 0 HB ILE A 37 51.141 -2.545 -2.442 1.00 0.00 H new ATOM 0 HG12 ILE A 37 50.914 -3.485 0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.812 -2.415 -0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.852 -4.896 -2.231 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.230 -3.817 -2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 37 52.953 -4.441 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 37 48.908 -4.712 -0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.239 -4.239 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.359 -5.325 -1.141 1.00 0.00 H new ATOM 528 N GLY A 38 53.290 -0.300 -2.691 1.00 0.00 N ATOM 529 CA GLY A 38 54.259 0.173 -3.674 1.00 0.00 C ATOM 530 C GLY A 38 55.346 1.005 -3.010 1.00 0.00 C ATOM 531 O GLY A 38 56.448 1.140 -3.542 1.00 0.00 O ATOM 0 H GLY A 38 52.431 0.248 -2.649 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.709 -0.678 -4.186 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.752 0.769 -4.433 1.00 0.00 H new ATOM 535 N ILE A 39 55.035 1.557 -1.843 1.00 0.00 N ATOM 536 CA ILE A 39 56.000 2.368 -1.107 1.00 0.00 C ATOM 537 C ILE A 39 56.778 1.484 -0.152 1.00 0.00 C ATOM 538 O ILE A 39 57.981 1.663 0.041 1.00 0.00 O ATOM 539 CB ILE A 39 55.305 3.487 -0.330 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.047 3.989 -1.035 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.253 4.650 -0.112 1.00 0.00 C ATOM 542 CD1 ILE A 39 54.294 4.340 -2.502 1.00 0.00 C ATOM 0 H ILE A 39 54.128 1.459 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 39 56.681 2.828 -1.823 1.00 0.00 H new ATOM 0 HB ILE A 39 55.008 3.064 0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 39 53.272 3.225 -0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 39 53.670 4.869 -0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.742 5.437 0.442 1.00 0.00 H new ATOM 0 HG22 ILE A 39 57.120 4.311 0.455 1.00 0.00 H new ATOM 0 HG23 ILE A 39 56.580 5.039 -1.076 1.00 0.00 H new ATOM 0 HD11 ILE A 39 53.366 4.691 -2.953 1.00 0.00 H new ATOM 0 HD12 ILE A 39 55.048 5.124 -2.566 1.00 0.00 H new ATOM 0 HD13 ILE A 39 54.644 3.455 -3.034 1.00 0.00 H new ATOM 554 N LYS A 40 56.081 0.523 0.434 1.00 0.00 N ATOM 555 CA LYS A 40 56.694 -0.406 1.363 1.00 0.00 C ATOM 556 C LYS A 40 57.770 -1.208 0.648 1.00 0.00 C ATOM 557 O LYS A 40 58.911 -1.284 1.103 1.00 0.00 O ATOM 558 CB LYS A 40 55.627 -1.338 1.925 1.00 0.00 C ATOM 559 CG LYS A 40 55.916 -1.699 3.372 1.00 0.00 C ATOM 560 CD LYS A 40 55.034 -0.888 4.317 1.00 0.00 C ATOM 561 CE LYS A 40 55.571 0.532 4.524 1.00 0.00 C ATOM 562 NZ LYS A 40 57.032 0.525 4.817 1.00 0.00 N ATOM 0 H LYS A 40 55.085 0.368 0.280 1.00 0.00 H new ATOM 0 HA LYS A 40 57.153 0.145 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.650 -0.860 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.581 -2.246 1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.742 -2.764 3.528 1.00 0.00 H new ATOM 0 HG3 LYS A 40 56.966 -1.511 3.596 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.022 -0.838 3.915 1.00 0.00 H new ATOM 0 HD3 LYS A 40 54.970 -1.396 5.279 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.381 1.128 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.036 1.008 5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.242 1.230 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.315 -0.419 5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.561 0.759 3.953 1.00 0.00 H new ATOM 576 N LEU A 41 57.398 -1.796 -0.484 1.00 0.00 N ATOM 577 CA LEU A 41 58.326 -2.584 -1.284 1.00 0.00 C ATOM 578 C LEU A 41 59.536 -1.740 -1.664 1.00 0.00 C ATOM 579 O LEU A 41 60.643 -2.256 -1.826 1.00 0.00 O ATOM 580 CB LEU A 41 57.621 -3.078 -2.545 1.00 0.00 C ATOM 581 CG LEU A 41 56.738 -4.296 -2.259 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.087 -4.793 -3.547 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.533 -5.422 -1.595 1.00 0.00 C ATOM 0 H LEU A 41 56.455 -1.741 -0.869 1.00 0.00 H new ATOM 0 HA LEU A 41 58.664 -3.440 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.011 -2.275 -2.959 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.364 -3.336 -3.300 1.00 0.00 H new ATOM 0 HG LEU A 41 55.958 -3.986 -1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.462 -5.659 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.472 -4.000 -3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 41 56.861 -5.075 -4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 41 56.875 -6.270 -1.407 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.344 -5.732 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 41 57.947 -5.067 -0.651 1.00 0.00 H new ATOM 595 N PHE A 42 59.315 -0.435 -1.804 1.00 0.00 N ATOM 596 CA PHE A 42 60.378 0.498 -2.164 1.00 0.00 C ATOM 597 C PHE A 42 61.338 0.694 -0.999 1.00 0.00 C ATOM 598 O PHE A 42 62.509 1.022 -1.195 1.00 0.00 O ATOM 599 CB PHE A 42 59.768 1.839 -2.554 1.00 0.00 C ATOM 600 CG PHE A 42 60.656 2.650 -3.465 1.00 0.00 C ATOM 601 CD1 PHE A 42 61.709 3.379 -2.937 1.00 0.00 C ATOM 602 CD2 PHE A 42 60.419 2.668 -4.830 1.00 0.00 C ATOM 603 CE1 PHE A 42 62.523 4.125 -3.772 1.00 0.00 C ATOM 604 CE2 PHE A 42 61.234 3.414 -5.665 1.00 0.00 C ATOM 605 CZ PHE A 42 62.286 4.143 -5.136 1.00 0.00 C ATOM 0 H PHE A 42 58.403 0.002 -1.672 1.00 0.00 H new ATOM 0 HA PHE A 42 60.933 0.086 -3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 42 58.812 1.667 -3.048 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.562 2.414 -1.651 1.00 0.00 H new ATOM 0 HD1 PHE A 42 61.895 3.365 -1.873 1.00 0.00 H new ATOM 0 HD2 PHE A 42 59.598 2.100 -5.243 1.00 0.00 H new ATOM 0 HE1 PHE A 42 63.343 4.693 -3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 42 61.049 3.427 -6.729 1.00 0.00 H new ATOM 0 HZ PHE A 42 62.921 4.725 -5.787 1.00 0.00 H new ATOM 615 N LYS A 43 60.831 0.505 0.213 1.00 0.00 N ATOM 616 CA LYS A 43 61.639 0.673 1.419 1.00 0.00 C ATOM 617 C LYS A 43 62.327 -0.630 1.816 1.00 0.00 C ATOM 618 O LYS A 43 62.816 -0.759 2.939 1.00 0.00 O ATOM 619 CB LYS A 43 60.754 1.154 2.562 1.00 0.00 C ATOM 620 CG LYS A 43 60.289 2.602 2.335 1.00 0.00 C ATOM 621 CD LYS A 43 61.293 3.649 2.872 1.00 0.00 C ATOM 622 CE LYS A 43 61.725 4.669 1.803 1.00 0.00 C ATOM 623 NZ LYS A 43 61.658 4.108 0.423 1.00 0.00 N ATOM 0 H LYS A 43 59.863 0.235 0.389 1.00 0.00 H new ATOM 0 HA LYS A 43 62.412 1.412 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.886 0.501 2.653 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.302 1.089 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.137 2.766 1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.324 2.749 2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.843 4.179 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 43 62.175 3.136 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 43 61.086 5.550 1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 43 62.743 4.999 2.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 62.144 4.749 -0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 62.120 3.176 0.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 60.663 4.007 0.137 1.00 0.00 H new ATOM 637 N LYS A 44 62.364 -1.598 0.903 1.00 0.00 N ATOM 638 CA LYS A 44 62.995 -2.884 1.184 1.00 0.00 C ATOM 639 C LYS A 44 64.298 -3.018 0.409 1.00 0.00 C ATOM 640 O LYS A 44 65.345 -3.323 0.981 1.00 0.00 O ATOM 641 CB LYS A 44 62.042 -4.016 0.806 1.00 0.00 C ATOM 642 CG LYS A 44 62.625 -5.389 1.137 1.00 0.00 C ATOM 643 CD LYS A 44 62.806 -6.229 -0.138 1.00 0.00 C ATOM 644 CE LYS A 44 62.605 -7.739 0.110 1.00 0.00 C ATOM 645 NZ LYS A 44 61.596 -7.997 1.178 1.00 0.00 N ATOM 0 H LYS A 44 61.967 -1.517 -0.033 1.00 0.00 H new ATOM 0 HA LYS A 44 63.220 -2.942 2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 44 61.097 -3.886 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.821 -3.963 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 44 63.586 -5.270 1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 44 61.966 -5.911 1.831 1.00 0.00 H new ATOM 0 HD2 LYS A 44 62.097 -5.892 -0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 44 63.805 -6.061 -0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 44 62.286 -8.220 -0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 44 63.556 -8.190 0.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 61.289 -8.990 1.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 62.020 -7.808 2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.775 -7.374 1.038 1.00 0.00 H new ATOM 659 N PHE A 45 64.226 -2.787 -0.896 1.00 0.00 N ATOM 660 CA PHE A 45 65.394 -2.876 -1.759 1.00 0.00 C ATOM 661 C PHE A 45 66.466 -1.895 -1.306 1.00 0.00 C ATOM 662 O PHE A 45 67.655 -2.105 -1.547 1.00 0.00 O ATOM 663 CB PHE A 45 64.996 -2.559 -3.194 1.00 0.00 C ATOM 664 CG PHE A 45 64.602 -3.795 -3.985 1.00 0.00 C ATOM 665 CD1 PHE A 45 65.586 -4.618 -4.528 1.00 0.00 C ATOM 666 CD2 PHE A 45 63.260 -4.115 -4.174 1.00 0.00 C ATOM 667 CE1 PHE A 45 65.228 -5.746 -5.248 1.00 0.00 C ATOM 668 CE2 PHE A 45 62.911 -5.245 -4.895 1.00 0.00 C ATOM 669 CZ PHE A 45 63.893 -6.059 -5.432 1.00 0.00 C ATOM 0 H PHE A 45 63.365 -2.535 -1.381 1.00 0.00 H new ATOM 0 HA PHE A 45 65.793 -3.889 -1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 45 64.162 -1.857 -3.188 1.00 0.00 H new ATOM 0 HB3 PHE A 45 65.827 -2.063 -3.695 1.00 0.00 H new ATOM 0 HD1 PHE A 45 66.629 -4.376 -4.387 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.491 -3.481 -3.758 1.00 0.00 H new ATOM 0 HE1 PHE A 45 65.993 -6.383 -5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 45 61.869 -5.492 -5.039 1.00 0.00 H new ATOM 0 HZ PHE A 45 63.617 -6.939 -5.995 1.00 0.00 H new ATOM 679 N THR A 46 66.038 -0.816 -0.668 1.00 0.00 N ATOM 680 CA THR A 46 66.950 0.210 -0.200 1.00 0.00 C ATOM 681 C THR A 46 67.382 -0.054 1.239 1.00 0.00 C ATOM 682 O THR A 46 68.422 0.436 1.682 1.00 0.00 O ATOM 683 CB THR A 46 66.262 1.560 -0.313 1.00 0.00 C ATOM 684 OG1 THR A 46 65.140 1.609 0.557 1.00 0.00 O ATOM 685 CG2 THR A 46 65.821 1.814 -1.754 1.00 0.00 C ATOM 0 H THR A 46 65.056 -0.630 -0.463 1.00 0.00 H new ATOM 0 HA THR A 46 67.850 0.201 -0.815 1.00 0.00 H new ATOM 0 HB THR A 46 66.969 2.337 -0.023 1.00 0.00 H new ATOM 0 HG1 THR A 46 64.322 1.434 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 46 65.330 2.785 -1.818 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.693 1.804 -2.408 1.00 0.00 H new ATOM 0 HG23 THR A 46 65.125 1.034 -2.064 1.00 0.00 H new ATOM 693 N SER A 47 66.587 -0.833 1.965 1.00 0.00 N ATOM 694 CA SER A 47 66.899 -1.162 3.352 1.00 0.00 C ATOM 695 C SER A 47 68.130 -2.059 3.421 1.00 0.00 C ATOM 696 O SER A 47 68.830 -2.091 4.433 1.00 0.00 O ATOM 697 CB SER A 47 65.708 -1.860 3.999 1.00 0.00 C ATOM 698 OG SER A 47 65.600 -3.194 3.523 1.00 0.00 O ATOM 0 H SER A 47 65.723 -1.248 1.617 1.00 0.00 H new ATOM 0 HA SER A 47 67.110 -0.239 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 47 65.824 -1.862 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 47 64.792 -1.312 3.777 1.00 0.00 H new ATOM 0 HG SER A 47 65.868 -3.228 2.581 1.00 0.00 H new ATOM 704 N LYS A 48 68.389 -2.788 2.339 1.00 0.00 N ATOM 705 CA LYS A 48 69.531 -3.684 2.270 1.00 0.00 C ATOM 706 C LYS A 48 70.808 -2.954 2.668 1.00 0.00 C ATOM 707 O LYS A 48 71.607 -3.467 3.451 1.00 0.00 O ATOM 708 CB LYS A 48 69.670 -4.230 0.851 1.00 0.00 C ATOM 709 CG LYS A 48 68.386 -4.910 0.373 1.00 0.00 C ATOM 710 CD LYS A 48 68.655 -6.346 -0.072 1.00 0.00 C ATOM 711 CE LYS A 48 69.540 -6.384 -1.315 1.00 0.00 C ATOM 712 NZ LYS A 48 69.782 -7.784 -1.764 1.00 0.00 N ATOM 0 H LYS A 48 67.817 -2.773 1.495 1.00 0.00 H new ATOM 0 HA LYS A 48 69.371 -4.509 2.964 1.00 0.00 H new ATOM 0 HB2 LYS A 48 69.924 -3.416 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 48 70.493 -4.943 0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 48 67.649 -4.907 1.176 1.00 0.00 H new ATOM 0 HG3 LYS A 48 67.958 -4.344 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 48 69.136 -6.896 0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 48 67.710 -6.848 -0.280 1.00 0.00 H new ATOM 0 HE2 LYS A 48 69.067 -5.819 -2.118 1.00 0.00 H new ATOM 0 HE3 LYS A 48 70.492 -5.899 -1.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 70.386 -7.778 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 70.255 -8.315 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 68.874 -8.238 -1.990 1.00 0.00 H new ATOM 726 N ALA A 49 70.995 -1.756 2.115 1.00 0.00 N ATOM 727 CA ALA A 49 72.174 -0.940 2.392 1.00 0.00 C ATOM 728 C ALA A 49 72.576 -1.019 3.863 1.00 0.00 C ATOM 729 O ALA A 49 71.871 -0.517 4.738 1.00 0.00 O ATOM 730 CB ALA A 49 71.900 0.512 2.013 1.00 0.00 C ATOM 0 H ALA A 49 70.336 -1.326 1.466 1.00 0.00 H new ATOM 0 HA ALA A 49 72.998 -1.329 1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 49 72.783 1.115 2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 49 71.662 0.572 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 49 71.058 0.887 2.595 1.00 0.00 H new ATOM 736 N SER A 50 73.715 -1.653 4.126 1.00 0.00 N ATOM 737 CA SER A 50 74.214 -1.798 5.487 1.00 0.00 C ATOM 738 C SER A 50 74.473 -0.431 6.107 1.00 0.00 C ATOM 739 O SER A 50 75.186 -0.366 7.129 1.00 0.00 O ATOM 740 CB SER A 50 75.500 -2.620 5.485 1.00 0.00 C ATOM 741 OG SER A 50 76.623 -1.780 5.260 1.00 0.00 O ATOM 742 OXT SER A 50 73.963 0.573 5.566 1.00 0.00 O ATOM 0 H SER A 50 74.310 -2.075 3.412 1.00 0.00 H new ATOM 0 HA SER A 50 73.460 -2.314 6.082 1.00 0.00 H new ATOM 0 HB2 SER A 50 75.610 -3.138 6.438 1.00 0.00 H new ATOM 0 HB3 SER A 50 75.449 -3.385 4.711 1.00 0.00 H new ATOM 0 HG SER A 50 77.441 -2.320 5.263 1.00 0.00 H new TER 748 SER A 50