USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot 180:sc= 0.44 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.468 X(o=0.91,f=0.41) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 72:sc= 0.094 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0925 USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= 3.27 (180deg=-1.06) USER MOD Single : A 14 THR OG1 : rot 115:sc= 0.264 USER MOD Single : A 20 SER OG : rot 118:sc= 1.3 USER MOD Single : A 22 HIS : no HE2:sc= -6.61! C(o=-6.6!,f=-6.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 103:sc= -0.481 USER MOD Single : A 40 LYS NZ :NH3+ -142:sc= 0.787 (180deg=-0.111) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.168 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.906 -8.066 -6.528 1.00 0.00 N ATOM 2 CA GLY A 1 3.444 -6.818 -5.943 1.00 0.00 C ATOM 3 C GLY A 1 3.128 -5.614 -6.799 1.00 0.00 C ATOM 4 O GLY A 1 1.965 -5.356 -7.107 1.00 0.00 O ATOM 0 H1 GLY A 1 3.144 -8.869 -5.911 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.872 -7.991 -6.616 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.323 -8.217 -7.469 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.027 -6.675 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.524 -6.908 -5.827 1.00 0.00 H new ATOM 10 N SER A 2 4.157 -4.890 -7.207 1.00 0.00 N ATOM 11 CA SER A 2 3.979 -3.717 -8.045 1.00 0.00 C ATOM 12 C SER A 2 4.045 -4.095 -9.522 1.00 0.00 C ATOM 13 O SER A 2 5.057 -4.612 -9.995 1.00 0.00 O ATOM 14 CB SER A 2 5.054 -2.681 -7.714 1.00 0.00 C ATOM 15 OG SER A 2 6.062 -3.244 -6.888 1.00 0.00 O ATOM 0 H SER A 2 5.128 -5.095 -6.970 1.00 0.00 H new ATOM 0 HA SER A 2 2.996 -3.290 -7.848 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.500 -2.307 -8.635 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.600 -1.828 -7.210 1.00 0.00 H new ATOM 0 HG SER A 2 6.607 -3.865 -7.415 1.00 0.00 H new ATOM 21 N MET A 3 2.962 -3.844 -10.244 1.00 0.00 N ATOM 22 CA MET A 3 2.905 -4.156 -11.665 1.00 0.00 C ATOM 23 C MET A 3 3.438 -2.991 -12.490 1.00 0.00 C ATOM 24 O MET A 3 4.224 -3.184 -13.415 1.00 0.00 O ATOM 25 CB MET A 3 1.471 -4.477 -12.089 1.00 0.00 C ATOM 26 CG MET A 3 1.392 -5.302 -13.362 1.00 0.00 C ATOM 27 SD MET A 3 -0.248 -5.269 -14.114 1.00 0.00 S ATOM 28 CE MET A 3 0.136 -4.609 -15.735 1.00 0.00 C ATOM 0 H MET A 3 2.111 -3.425 -9.869 1.00 0.00 H new ATOM 0 HA MET A 3 3.529 -5.031 -11.844 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.973 -5.016 -11.283 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.925 -3.545 -12.234 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.123 -4.928 -14.078 1.00 0.00 H new ATOM 0 HG3 MET A 3 1.664 -6.334 -13.139 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.779 -4.529 -16.321 1.00 0.00 H new ATOM 0 HE2 MET A 3 0.587 -3.622 -15.629 1.00 0.00 H new ATOM 0 HE3 MET A 3 0.835 -5.274 -16.242 1.00 0.00 H new ATOM 38 N ALA A 4 3.003 -1.786 -12.149 1.00 0.00 N ATOM 39 CA ALA A 4 3.422 -0.591 -12.871 1.00 0.00 C ATOM 40 C ALA A 4 4.188 0.361 -11.961 1.00 0.00 C ATOM 41 O ALA A 4 4.648 1.422 -12.391 1.00 0.00 O ATOM 42 CB ALA A 4 2.212 0.106 -13.471 1.00 0.00 C ATOM 0 H ALA A 4 2.360 -1.609 -11.377 1.00 0.00 H new ATOM 0 HA ALA A 4 4.092 -0.895 -13.676 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.535 0.998 -14.008 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.707 -0.570 -14.161 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.525 0.391 -12.675 1.00 0.00 H new ATOM 48 N ALA A 5 4.324 -0.020 -10.701 1.00 0.00 N ATOM 49 CA ALA A 5 5.037 0.794 -9.729 1.00 0.00 C ATOM 50 C ALA A 5 6.402 0.188 -9.425 1.00 0.00 C ATOM 51 O ALA A 5 6.760 -0.858 -9.968 1.00 0.00 O ATOM 52 CB ALA A 5 4.214 0.942 -8.457 1.00 0.00 C ATOM 0 H ALA A 5 3.949 -0.891 -10.326 1.00 0.00 H new ATOM 0 HA ALA A 5 5.193 1.786 -10.152 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.761 1.554 -7.739 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.264 1.421 -8.692 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.028 -0.042 -8.028 1.00 0.00 H new ATOM 58 N HIS A 6 7.149 0.836 -8.544 1.00 0.00 N ATOM 59 CA HIS A 6 8.466 0.350 -8.157 1.00 0.00 C ATOM 60 C HIS A 6 8.663 0.490 -6.654 1.00 0.00 C ATOM 61 O HIS A 6 7.818 1.063 -5.964 1.00 0.00 O ATOM 62 CB HIS A 6 9.560 1.117 -8.903 1.00 0.00 C ATOM 63 CG HIS A 6 10.421 0.244 -9.760 1.00 0.00 C ATOM 64 ND1 HIS A 6 11.782 0.138 -9.594 1.00 0.00 N ATOM 65 CD2 HIS A 6 10.107 -0.565 -10.798 1.00 0.00 C ATOM 66 CE1 HIS A 6 12.268 -0.697 -10.492 1.00 0.00 C ATOM 67 NE2 HIS A 6 11.272 -1.140 -11.235 1.00 0.00 N ATOM 0 H HIS A 6 6.866 1.701 -8.083 1.00 0.00 H new ATOM 0 HA HIS A 6 8.534 -0.705 -8.423 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.096 1.881 -9.527 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.188 1.635 -8.178 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.121 -0.728 -11.207 1.00 0.00 H new ATOM 0 HE1 HIS A 6 13.307 -0.972 -10.601 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.355 -1.801 -12.007 1.00 0.00 H new ATOM 76 N SER A 7 9.764 -0.045 -6.152 1.00 0.00 N ATOM 77 CA SER A 7 10.057 -0.003 -4.727 1.00 0.00 C ATOM 78 C SER A 7 10.682 1.337 -4.331 1.00 0.00 C ATOM 79 O SER A 7 11.852 1.408 -3.947 1.00 0.00 O ATOM 80 CB SER A 7 10.993 -1.154 -4.368 1.00 0.00 C ATOM 81 OG SER A 7 11.281 -1.951 -5.509 1.00 0.00 O ATOM 0 H SER A 7 10.474 -0.516 -6.713 1.00 0.00 H new ATOM 0 HA SER A 7 9.123 -0.108 -4.175 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.920 -0.758 -3.953 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.536 -1.771 -3.595 1.00 0.00 H new ATOM 0 HG SER A 7 11.884 -2.681 -5.255 1.00 0.00 H new ATOM 87 N ALA A 8 9.883 2.390 -4.407 1.00 0.00 N ATOM 88 CA ALA A 8 10.320 3.727 -4.037 1.00 0.00 C ATOM 89 C ALA A 8 9.160 4.488 -3.412 1.00 0.00 C ATOM 90 O ALA A 8 8.039 3.980 -3.369 1.00 0.00 O ATOM 91 CB ALA A 8 10.858 4.470 -5.251 1.00 0.00 C ATOM 0 H ALA A 8 8.915 2.342 -4.726 1.00 0.00 H new ATOM 0 HA ALA A 8 11.126 3.648 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 8 11.180 5.468 -4.954 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.705 3.924 -5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.075 4.551 -6.005 1.00 0.00 H new ATOM 97 N ASP A 9 9.416 5.706 -2.950 1.00 0.00 N ATOM 98 CA ASP A 9 8.381 6.515 -2.307 1.00 0.00 C ATOM 99 C ASP A 9 7.472 7.183 -3.333 1.00 0.00 C ATOM 100 O ASP A 9 6.916 8.259 -3.097 1.00 0.00 O ATOM 101 CB ASP A 9 9.009 7.562 -1.386 1.00 0.00 C ATOM 102 CG ASP A 9 8.109 7.916 -0.221 1.00 0.00 C ATOM 103 OD1 ASP A 9 7.365 7.029 0.252 1.00 0.00 O ATOM 104 OD2 ASP A 9 8.137 9.083 0.227 1.00 0.00 O ATOM 0 H ASP A 9 10.329 6.157 -3.007 1.00 0.00 H new ATOM 0 HA ASP A 9 7.766 5.845 -1.706 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.959 7.186 -1.007 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.228 8.463 -1.960 1.00 0.00 H new ATOM 109 N LEU A 10 7.202 6.455 -4.402 1.00 0.00 N ATOM 110 CA LEU A 10 6.224 6.871 -5.392 1.00 0.00 C ATOM 111 C LEU A 10 4.876 6.265 -5.034 1.00 0.00 C ATOM 112 O LEU A 10 3.826 6.728 -5.476 1.00 0.00 O ATOM 113 CB LEU A 10 6.651 6.416 -6.792 1.00 0.00 C ATOM 114 CG LEU A 10 6.416 4.932 -7.094 1.00 0.00 C ATOM 115 CD1 LEU A 10 5.638 4.763 -8.388 1.00 0.00 C ATOM 116 CD2 LEU A 10 7.738 4.183 -7.165 1.00 0.00 C ATOM 0 H LEU A 10 7.652 5.563 -4.608 1.00 0.00 H new ATOM 0 HA LEU A 10 6.151 7.959 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.113 7.011 -7.530 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.711 6.633 -6.920 1.00 0.00 H new ATOM 0 HG LEU A 10 5.825 4.510 -6.282 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.482 3.702 -8.583 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.672 5.261 -8.300 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.200 5.205 -9.211 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.549 3.131 -7.380 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.356 4.610 -7.955 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.257 4.270 -6.211 1.00 0.00 H new ATOM 128 N LYS A 11 4.927 5.246 -4.191 1.00 0.00 N ATOM 129 CA LYS A 11 3.743 4.576 -3.714 1.00 0.00 C ATOM 130 C LYS A 11 3.842 4.423 -2.194 1.00 0.00 C ATOM 131 O LYS A 11 4.596 5.150 -1.544 1.00 0.00 O ATOM 132 CB LYS A 11 3.580 3.218 -4.430 1.00 0.00 C ATOM 133 CG LYS A 11 4.891 2.523 -4.761 1.00 0.00 C ATOM 134 CD LYS A 11 5.380 1.668 -3.604 1.00 0.00 C ATOM 135 CE LYS A 11 4.507 0.441 -3.398 1.00 0.00 C ATOM 136 NZ LYS A 11 4.195 0.230 -1.962 1.00 0.00 N ATOM 0 H LYS A 11 5.797 4.864 -3.821 1.00 0.00 H new ATOM 0 HA LYS A 11 2.853 5.163 -3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.982 2.559 -3.801 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.021 3.372 -5.353 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.759 1.899 -5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.647 3.269 -5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.407 1.355 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.390 2.264 -2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.580 0.554 -3.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.014 -0.439 -3.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.352 -0.768 -1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.813 0.831 -1.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.201 0.479 -1.782 1.00 0.00 H new ATOM 150 N CYS A 12 3.038 3.543 -1.630 1.00 0.00 N ATOM 151 CA CYS A 12 2.970 3.359 -0.195 1.00 0.00 C ATOM 152 C CYS A 12 4.246 2.714 0.364 1.00 0.00 C ATOM 153 O CYS A 12 5.101 2.241 -0.387 1.00 0.00 O ATOM 154 CB CYS A 12 1.750 2.499 0.111 1.00 0.00 C ATOM 155 SG CYS A 12 1.549 1.093 -1.021 1.00 0.00 S ATOM 0 H CYS A 12 2.412 2.934 -2.157 1.00 0.00 H new ATOM 0 HA CYS A 12 2.882 4.332 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.827 2.125 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.856 3.122 0.066 1.00 0.00 H new ATOM 160 N PRO A 13 4.399 2.725 1.694 1.00 0.00 N ATOM 161 CA PRO A 13 5.572 2.163 2.376 1.00 0.00 C ATOM 162 C PRO A 13 5.698 0.646 2.196 1.00 0.00 C ATOM 163 O PRO A 13 6.798 0.095 2.270 1.00 0.00 O ATOM 164 CB PRO A 13 5.322 2.491 3.856 1.00 0.00 C ATOM 165 CG PRO A 13 4.302 3.574 3.857 1.00 0.00 C ATOM 166 CD PRO A 13 3.464 3.351 2.639 1.00 0.00 C ATOM 0 HA PRO A 13 6.497 2.577 1.975 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.965 1.615 4.397 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.240 2.816 4.346 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.694 3.537 4.761 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.775 4.556 3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.612 2.704 2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.065 4.287 2.249 1.00 0.00 H new ATOM 174 N THR A 14 4.560 -0.025 2.077 1.00 0.00 N ATOM 175 CA THR A 14 4.506 -1.484 2.016 1.00 0.00 C ATOM 176 C THR A 14 5.183 -2.051 0.765 1.00 0.00 C ATOM 177 O THR A 14 4.754 -1.788 -0.359 1.00 0.00 O ATOM 178 CB THR A 14 3.044 -1.954 2.063 1.00 0.00 C ATOM 179 OG1 THR A 14 2.323 -1.141 2.991 1.00 0.00 O ATOM 180 CG2 THR A 14 2.945 -3.414 2.475 1.00 0.00 C ATOM 0 H THR A 14 3.646 0.425 2.020 1.00 0.00 H new ATOM 0 HA THR A 14 5.055 -1.858 2.880 1.00 0.00 H new ATOM 0 HB THR A 14 2.616 -1.858 1.065 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.648 -0.618 2.511 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.898 -3.715 2.499 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.484 -4.032 1.757 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.382 -3.543 3.465 1.00 0.00 H new ATOM 188 N PRO A 15 6.243 -2.859 0.953 1.00 0.00 N ATOM 189 CA PRO A 15 6.993 -3.478 -0.149 1.00 0.00 C ATOM 190 C PRO A 15 6.158 -4.482 -0.945 1.00 0.00 C ATOM 191 O PRO A 15 6.332 -4.621 -2.158 1.00 0.00 O ATOM 192 CB PRO A 15 8.150 -4.198 0.558 1.00 0.00 C ATOM 193 CG PRO A 15 8.226 -3.568 1.903 1.00 0.00 C ATOM 194 CD PRO A 15 6.812 -3.220 2.256 1.00 0.00 C ATOM 0 HA PRO A 15 7.313 -2.734 -0.878 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.962 -5.269 0.633 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.085 -4.076 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.657 -4.252 2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.857 -2.680 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.288 -4.061 2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.762 -2.393 2.965 1.00 0.00 H new ATOM 202 N GLY A 16 5.301 -5.226 -0.248 1.00 0.00 N ATOM 203 CA GLY A 16 4.504 -6.251 -0.898 1.00 0.00 C ATOM 204 C GLY A 16 3.299 -5.681 -1.617 1.00 0.00 C ATOM 205 O GLY A 16 2.786 -6.278 -2.568 1.00 0.00 O ATOM 0 H GLY A 16 5.145 -5.136 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.126 -6.792 -1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.170 -6.974 -0.153 1.00 0.00 H new ATOM 209 N CYS A 17 2.875 -4.502 -1.196 1.00 0.00 N ATOM 210 CA CYS A 17 1.763 -3.814 -1.822 1.00 0.00 C ATOM 211 C CYS A 17 2.271 -2.928 -2.955 1.00 0.00 C ATOM 212 O CYS A 17 3.477 -2.724 -3.099 1.00 0.00 O ATOM 213 CB CYS A 17 1.024 -2.997 -0.764 1.00 0.00 C ATOM 214 SG CYS A 17 -0.422 -2.063 -1.357 1.00 0.00 S ATOM 0 H CYS A 17 3.291 -3.997 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 17 1.069 -4.536 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.698 -3.672 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.728 -2.296 -0.316 1.00 0.00 H new ATOM 219 N ASP A 18 1.357 -2.428 -3.774 1.00 0.00 N ATOM 220 CA ASP A 18 1.728 -1.609 -4.924 1.00 0.00 C ATOM 221 C ASP A 18 1.102 -0.224 -4.839 1.00 0.00 C ATOM 222 O ASP A 18 1.548 0.712 -5.505 1.00 0.00 O ATOM 223 CB ASP A 18 1.310 -2.294 -6.229 1.00 0.00 C ATOM 224 CG ASP A 18 -0.082 -1.904 -6.682 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.052 -2.194 -5.954 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.211 -1.303 -7.768 1.00 0.00 O ATOM 0 H ASP A 18 0.353 -2.574 -3.666 1.00 0.00 H new ATOM 0 HA ASP A 18 2.812 -1.495 -4.915 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.025 -2.040 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.353 -3.375 -6.096 1.00 0.00 H new ATOM 231 N GLY A 19 0.085 -0.085 -4.003 1.00 0.00 N ATOM 232 CA GLY A 19 -0.546 1.207 -3.829 1.00 0.00 C ATOM 233 C GLY A 19 -1.887 1.319 -4.531 1.00 0.00 C ATOM 234 O GLY A 19 -2.571 2.332 -4.405 1.00 0.00 O ATOM 0 H GLY A 19 -0.314 -0.839 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.684 1.396 -2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.120 1.983 -4.207 1.00 0.00 H new ATOM 238 N SER A 20 -2.288 0.274 -5.238 1.00 0.00 N ATOM 239 CA SER A 20 -3.576 0.272 -5.915 1.00 0.00 C ATOM 240 C SER A 20 -4.602 -0.513 -5.112 1.00 0.00 C ATOM 241 O SER A 20 -4.320 -1.610 -4.628 1.00 0.00 O ATOM 242 CB SER A 20 -3.442 -0.312 -7.320 1.00 0.00 C ATOM 243 OG SER A 20 -2.303 0.214 -7.979 1.00 0.00 O ATOM 0 H SER A 20 -1.743 -0.580 -5.358 1.00 0.00 H new ATOM 0 HA SER A 20 -3.919 1.303 -5.999 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.364 -1.398 -7.261 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.338 -0.088 -7.899 1.00 0.00 H new ATOM 0 HG SER A 20 -1.680 -0.514 -8.187 1.00 0.00 H new ATOM 249 N GLY A 21 -5.789 0.053 -4.973 1.00 0.00 N ATOM 250 CA GLY A 21 -6.840 -0.605 -4.234 1.00 0.00 C ATOM 251 C GLY A 21 -6.814 -0.251 -2.763 1.00 0.00 C ATOM 252 O GLY A 21 -6.044 0.606 -2.343 1.00 0.00 O ATOM 0 H GLY A 21 -6.043 0.961 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.806 -0.328 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.741 -1.684 -4.348 1.00 0.00 H new ATOM 256 N HIS A 22 -7.637 -0.938 -1.992 1.00 0.00 N ATOM 257 CA HIS A 22 -7.716 -0.765 -0.542 1.00 0.00 C ATOM 258 C HIS A 22 -8.257 -2.047 0.079 1.00 0.00 C ATOM 259 O HIS A 22 -9.068 -2.736 -0.538 1.00 0.00 O ATOM 260 CB HIS A 22 -8.643 0.404 -0.153 1.00 0.00 C ATOM 261 CG HIS A 22 -7.972 1.735 0.063 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.915 2.343 1.300 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.388 2.603 -0.800 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.332 3.522 1.186 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.003 3.704 -0.076 1.00 0.00 N ATOM 0 H HIS A 22 -8.280 -1.642 -2.354 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.715 -0.541 -0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.395 0.521 -0.934 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.172 0.134 0.761 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.269 1.943 2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.251 2.455 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.155 4.219 1.992 1.00 0.00 H new ATOM 274 N ILE A 23 -7.900 -2.315 1.326 1.00 0.00 N ATOM 275 CA ILE A 23 -8.450 -3.463 2.040 1.00 0.00 C ATOM 276 C ILE A 23 -9.929 -3.221 2.346 1.00 0.00 C ATOM 277 O ILE A 23 -10.736 -4.152 2.375 1.00 0.00 O ATOM 278 CB ILE A 23 -7.654 -3.754 3.342 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.830 -5.036 3.188 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.562 -3.853 4.564 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.598 -6.195 2.583 1.00 0.00 C ATOM 0 H ILE A 23 -7.236 -1.758 1.864 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.360 -4.343 1.403 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.982 -2.911 3.504 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.961 -4.824 2.564 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.455 -5.334 4.167 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.960 -4.057 5.449 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.096 -2.912 4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.280 -4.660 4.419 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.945 -7.064 2.508 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.452 -6.436 3.217 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.950 -5.919 1.589 1.00 0.00 H new ATOM 293 N THR A 24 -10.282 -1.951 2.503 1.00 0.00 N ATOM 294 CA THR A 24 -11.659 -1.560 2.760 1.00 0.00 C ATOM 295 C THR A 24 -12.541 -1.799 1.531 1.00 0.00 C ATOM 296 O THR A 24 -13.755 -1.959 1.653 1.00 0.00 O ATOM 297 CB THR A 24 -11.739 -0.073 3.188 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.068 0.262 3.613 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.326 0.848 2.050 1.00 0.00 C ATOM 0 H THR A 24 -9.627 -1.171 2.456 1.00 0.00 H new ATOM 0 HA THR A 24 -12.030 -2.181 3.576 1.00 0.00 H new ATOM 0 HB THR A 24 -11.049 0.065 4.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.098 1.204 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.392 1.885 2.379 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.300 0.625 1.756 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.989 0.695 1.199 1.00 0.00 H new ATOM 307 N GLY A 25 -11.921 -1.862 0.354 1.00 0.00 N ATOM 308 CA GLY A 25 -12.666 -2.091 -0.869 1.00 0.00 C ATOM 309 C GLY A 25 -13.627 -0.955 -1.173 1.00 0.00 C ATOM 310 O GLY A 25 -14.795 -1.186 -1.489 1.00 0.00 O ATOM 0 H GLY A 25 -10.914 -1.758 0.228 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.971 -2.209 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.223 -3.024 -0.784 1.00 0.00 H new ATOM 314 N ASN A 26 -13.163 0.272 -0.972 1.00 0.00 N ATOM 315 CA ASN A 26 -14.020 1.444 -1.117 1.00 0.00 C ATOM 316 C ASN A 26 -13.317 2.564 -1.876 1.00 0.00 C ATOM 317 O ASN A 26 -13.778 3.706 -1.864 1.00 0.00 O ATOM 318 CB ASN A 26 -14.437 1.953 0.264 1.00 0.00 C ATOM 319 CG ASN A 26 -15.656 1.244 0.795 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.685 1.162 0.125 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.551 0.723 2.002 1.00 0.00 N ATOM 0 H ASN A 26 -12.200 0.482 -0.709 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.899 1.145 -1.688 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.610 1.820 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.638 3.023 0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.342 0.229 2.415 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.679 0.814 2.523 1.00 0.00 H new ATOM 328 N TYR A 27 -12.149 2.272 -2.440 1.00 0.00 N ATOM 329 CA TYR A 27 -11.354 3.298 -3.096 1.00 0.00 C ATOM 330 C TYR A 27 -10.772 2.790 -4.408 1.00 0.00 C ATOM 331 O TYR A 27 -11.105 1.695 -4.862 1.00 0.00 O ATOM 332 CB TYR A 27 -10.224 3.743 -2.175 1.00 0.00 C ATOM 333 CG TYR A 27 -10.693 4.558 -0.992 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.078 3.945 0.195 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.763 5.940 -1.071 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.519 4.691 1.269 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.204 6.691 -0.002 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.581 6.063 1.165 1.00 0.00 C ATOM 339 OH TYR A 27 -12.029 6.813 2.227 1.00 0.00 O ATOM 0 H TYR A 27 -11.736 1.339 -2.455 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.007 4.143 -3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.694 2.862 -1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.508 4.331 -2.750 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.031 2.869 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.468 6.436 -1.984 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.814 4.202 2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.254 7.767 -0.079 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.009 7.763 1.988 1.00 0.00 H new ATOM 349 N ALA A 28 -9.870 3.570 -4.982 1.00 0.00 N ATOM 350 CA ALA A 28 -9.204 3.191 -6.215 1.00 0.00 C ATOM 351 C ALA A 28 -7.728 2.915 -5.961 1.00 0.00 C ATOM 352 O ALA A 28 -7.170 1.946 -6.476 1.00 0.00 O ATOM 353 CB ALA A 28 -9.372 4.279 -7.264 1.00 0.00 C ATOM 0 H ALA A 28 -9.582 4.475 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.664 2.277 -6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.867 3.980 -8.183 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.433 4.430 -7.465 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.937 5.209 -6.897 1.00 0.00 H new ATOM 359 N SER A 29 -7.098 3.760 -5.149 1.00 0.00 N ATOM 360 CA SER A 29 -5.682 3.603 -4.832 1.00 0.00 C ATOM 361 C SER A 29 -5.315 4.392 -3.580 1.00 0.00 C ATOM 362 O SER A 29 -6.173 5.022 -2.962 1.00 0.00 O ATOM 363 CB SER A 29 -4.815 4.052 -6.019 1.00 0.00 C ATOM 364 OG SER A 29 -5.539 4.904 -6.898 1.00 0.00 O ATOM 0 H SER A 29 -7.545 4.559 -4.699 1.00 0.00 H new ATOM 0 HA SER A 29 -5.492 2.547 -4.638 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.932 4.574 -5.650 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.463 3.177 -6.566 1.00 0.00 H new ATOM 0 HG SER A 29 -4.961 5.174 -7.642 1.00 0.00 H new ATOM 370 N HIS A 30 -4.049 4.312 -3.191 1.00 0.00 N ATOM 371 CA HIS A 30 -3.548 5.000 -2.010 1.00 0.00 C ATOM 372 C HIS A 30 -2.054 5.279 -2.174 1.00 0.00 C ATOM 373 O HIS A 30 -1.513 5.118 -3.269 1.00 0.00 O ATOM 374 CB HIS A 30 -3.801 4.158 -0.756 1.00 0.00 C ATOM 375 CG HIS A 30 -3.200 2.789 -0.818 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.812 1.700 -1.408 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.996 2.352 -0.382 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.971 0.661 -1.316 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.871 1.020 -0.706 1.00 0.00 N ATOM 0 H HIS A 30 -3.342 3.768 -3.686 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.076 5.947 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.398 4.683 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.876 4.066 -0.602 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.738 1.689 -1.837 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.257 2.948 0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.173 -0.331 -1.692 1.00 0.00 H new ATOM 387 N ARG A 31 -1.391 5.684 -1.095 1.00 0.00 N ATOM 388 CA ARG A 31 0.037 5.983 -1.144 1.00 0.00 C ATOM 389 C ARG A 31 0.675 5.864 0.237 1.00 0.00 C ATOM 390 O ARG A 31 1.821 6.260 0.437 1.00 0.00 O ATOM 391 CB ARG A 31 0.270 7.389 -1.698 1.00 0.00 C ATOM 392 CG ARG A 31 1.408 7.457 -2.701 1.00 0.00 C ATOM 393 CD ARG A 31 2.575 8.277 -2.171 1.00 0.00 C ATOM 394 NE ARG A 31 2.182 9.646 -1.835 1.00 0.00 N ATOM 395 CZ ARG A 31 2.711 10.347 -0.830 1.00 0.00 C ATOM 396 NH1 ARG A 31 3.639 9.798 -0.054 1.00 0.00 N ATOM 397 NH2 ARG A 31 2.308 11.591 -0.593 1.00 0.00 N ATOM 0 H ARG A 31 -1.818 5.813 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 31 0.504 5.253 -1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.646 7.741 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.482 8.067 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.748 6.448 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.048 7.896 -3.632 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.986 7.791 -1.286 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.368 8.302 -2.918 1.00 0.00 H new ATOM 0 HE ARG A 31 1.461 10.091 -2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.947 8.841 -0.226 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.044 10.333 0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.590 12.015 -1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.716 12.121 0.177 1.00 0.00 H new ATOM 411 N SER A 32 -0.061 5.293 1.176 1.00 0.00 N ATOM 412 CA SER A 32 0.438 5.099 2.530 1.00 0.00 C ATOM 413 C SER A 32 -0.087 3.792 3.113 1.00 0.00 C ATOM 414 O SER A 32 -0.972 3.162 2.531 1.00 0.00 O ATOM 415 CB SER A 32 0.022 6.275 3.417 1.00 0.00 C ATOM 416 OG SER A 32 -0.710 7.244 2.680 1.00 0.00 O ATOM 0 H SER A 32 -1.011 4.954 1.026 1.00 0.00 H new ATOM 0 HA SER A 32 1.526 5.049 2.494 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.585 5.911 4.246 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.909 6.738 3.850 1.00 0.00 H new ATOM 0 HG SER A 32 -0.964 7.982 3.272 1.00 0.00 H new ATOM 422 N LEU A 33 0.456 3.391 4.265 1.00 0.00 N ATOM 423 CA LEU A 33 0.066 2.142 4.913 1.00 0.00 C ATOM 424 C LEU A 33 -1.280 2.268 5.628 1.00 0.00 C ATOM 425 O LEU A 33 -1.525 1.610 6.643 1.00 0.00 O ATOM 426 CB LEU A 33 1.133 1.738 5.930 1.00 0.00 C ATOM 427 CG LEU A 33 1.982 0.542 5.530 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.353 0.627 6.180 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.281 -0.755 5.910 1.00 0.00 C ATOM 0 H LEU A 33 1.170 3.918 4.768 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.030 1.383 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.791 2.590 6.102 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.644 1.516 6.879 1.00 0.00 H new ATOM 0 HG LEU A 33 2.116 0.553 4.448 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.950 -0.236 5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.852 1.541 5.858 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.242 0.637 7.264 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.901 -1.603 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.119 -0.779 6.988 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.321 -0.813 5.397 1.00 0.00 H new ATOM 441 N SER A 34 -2.146 3.116 5.103 1.00 0.00 N ATOM 442 CA SER A 34 -3.455 3.337 5.692 1.00 0.00 C ATOM 443 C SER A 34 -4.530 2.580 4.924 1.00 0.00 C ATOM 444 O SER A 34 -5.645 2.397 5.413 1.00 0.00 O ATOM 445 CB SER A 34 -3.770 4.831 5.695 1.00 0.00 C ATOM 446 OG SER A 34 -2.626 5.592 5.340 1.00 0.00 O ATOM 0 H SER A 34 -1.965 3.667 4.264 1.00 0.00 H new ATOM 0 HA SER A 34 -3.443 2.966 6.717 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.580 5.037 4.995 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.119 5.131 6.683 1.00 0.00 H new ATOM 0 HG SER A 34 -2.709 5.893 4.411 1.00 0.00 H new ATOM 452 N GLY A 35 -4.209 2.177 3.702 1.00 0.00 N ATOM 453 CA GLY A 35 -5.190 1.504 2.881 1.00 0.00 C ATOM 454 C GLY A 35 -4.600 0.403 2.029 1.00 0.00 C ATOM 455 O GLY A 35 -5.168 0.049 0.995 1.00 0.00 O ATOM 0 H GLY A 35 -3.294 2.304 3.269 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.964 1.083 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.675 2.235 2.234 1.00 0.00 H new ATOM 459 N CYS A 36 -3.484 -0.159 2.475 1.00 0.00 N ATOM 460 CA CYS A 36 -2.839 -1.252 1.766 1.00 0.00 C ATOM 461 C CYS A 36 -3.702 -2.512 1.784 1.00 0.00 C ATOM 462 O CYS A 36 -3.957 -3.087 2.846 1.00 0.00 O ATOM 463 CB CYS A 36 -1.478 -1.549 2.399 1.00 0.00 C ATOM 464 SG CYS A 36 -0.191 -0.339 1.972 1.00 0.00 S ATOM 0 H CYS A 36 -3.006 0.127 3.329 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.703 -0.948 0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.590 -1.579 3.483 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.150 -2.540 2.085 1.00 0.00 H new ATOM 469 N PRO A 37 -4.126 -2.986 0.599 1.00 0.00 N ATOM 470 CA PRO A 37 -4.879 -4.231 0.473 1.00 0.00 C ATOM 471 C PRO A 37 -3.981 -5.439 0.716 1.00 0.00 C ATOM 472 O PRO A 37 -4.454 -6.553 0.932 1.00 0.00 O ATOM 473 CB PRO A 37 -5.376 -4.210 -0.973 1.00 0.00 C ATOM 474 CG PRO A 37 -4.394 -3.361 -1.705 1.00 0.00 C ATOM 475 CD PRO A 37 -3.867 -2.361 -0.710 1.00 0.00 C ATOM 0 HA PRO A 37 -5.688 -4.308 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.417 -5.216 -1.391 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.382 -3.796 -1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.584 -3.967 -2.112 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.869 -2.857 -2.547 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.804 -2.173 -0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.376 -1.401 -0.801 1.00 0.00 H new ATOM 483 N ARG A 38 -2.678 -5.186 0.742 1.00 0.00 N ATOM 484 CA ARG A 38 -1.695 -6.212 1.033 1.00 0.00 C ATOM 485 C ARG A 38 -0.899 -5.831 2.272 1.00 0.00 C ATOM 486 O ARG A 38 0.328 -5.953 2.295 1.00 0.00 O ATOM 487 CB ARG A 38 -0.750 -6.409 -0.151 1.00 0.00 C ATOM 488 CG ARG A 38 -1.381 -7.142 -1.316 1.00 0.00 C ATOM 489 CD ARG A 38 -1.076 -6.441 -2.626 1.00 0.00 C ATOM 490 NE ARG A 38 -2.285 -6.169 -3.401 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.375 -5.218 -4.328 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.325 -4.452 -4.602 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.515 -5.038 -4.976 1.00 0.00 N ATOM 0 H ARG A 38 -2.278 -4.265 0.562 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.220 -7.150 1.215 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.401 -5.434 -0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.127 -6.963 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.008 -8.166 -1.351 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.460 -7.200 -1.173 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.558 -5.504 -2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.399 -7.058 -3.217 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.109 -6.742 -3.221 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.447 -4.592 -4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.396 -3.724 -5.313 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.320 -5.627 -4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.588 -4.310 -5.687 1.00 0.00 H new ATOM 507 N ALA A 39 -1.607 -5.338 3.285 1.00 0.00 N ATOM 508 CA ALA A 39 -0.987 -4.911 4.533 1.00 0.00 C ATOM 509 C ALA A 39 -0.110 -6.011 5.118 1.00 0.00 C ATOM 510 O ALA A 39 -0.435 -7.197 5.017 1.00 0.00 O ATOM 511 CB ALA A 39 -2.050 -4.493 5.536 1.00 0.00 C ATOM 0 H ALA A 39 -2.620 -5.224 3.263 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.351 -4.053 4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.571 -4.177 6.463 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.631 -3.666 5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.711 -5.336 5.738 1.00 0.00 H new ATOM 517 N LYS A 40 1.040 -5.612 5.648 1.00 0.00 N ATOM 518 CA LYS A 40 2.036 -6.561 6.145 1.00 0.00 C ATOM 519 C LYS A 40 1.488 -7.406 7.294 1.00 0.00 C ATOM 520 O LYS A 40 1.961 -8.516 7.522 1.00 0.00 O ATOM 521 CB LYS A 40 3.301 -5.823 6.605 1.00 0.00 C ATOM 522 CG LYS A 40 3.526 -4.481 5.922 1.00 0.00 C ATOM 523 CD LYS A 40 4.994 -4.255 5.594 1.00 0.00 C ATOM 524 CE LYS A 40 5.712 -3.520 6.718 1.00 0.00 C ATOM 525 NZ LYS A 40 5.502 -2.053 6.648 1.00 0.00 N ATOM 0 H LYS A 40 1.309 -4.633 5.746 1.00 0.00 H new ATOM 0 HA LYS A 40 2.286 -7.229 5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.244 -5.664 7.682 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.166 -6.460 6.422 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.937 -4.436 5.006 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.170 -3.679 6.569 1.00 0.00 H new ATOM 0 HD2 LYS A 40 5.480 -5.215 5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.077 -3.681 4.671 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.356 -3.891 7.679 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.779 -3.736 6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.380 -1.564 6.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.236 -1.786 5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.742 -1.779 7.303 1.00 0.00 H new ATOM 539 N LYS A 41 0.494 -6.868 8.005 1.00 0.00 N ATOM 540 CA LYS A 41 -0.136 -7.546 9.143 1.00 0.00 C ATOM 541 C LYS A 41 0.855 -7.719 10.293 1.00 0.00 C ATOM 542 O LYS A 41 0.908 -6.885 11.196 1.00 0.00 O ATOM 543 CB LYS A 41 -0.730 -8.899 8.730 1.00 0.00 C ATOM 544 CG LYS A 41 -1.942 -8.789 7.814 1.00 0.00 C ATOM 545 CD LYS A 41 -3.063 -7.977 8.447 1.00 0.00 C ATOM 546 CE LYS A 41 -3.989 -8.847 9.280 1.00 0.00 C ATOM 547 NZ LYS A 41 -5.396 -8.780 8.803 1.00 0.00 N ATOM 0 H LYS A 41 0.102 -5.947 7.808 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.954 -6.915 9.489 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.040 -9.484 8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.014 -9.449 9.627 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.645 -8.325 6.874 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.308 -9.788 7.575 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.636 -7.196 9.075 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.637 -7.479 7.666 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.644 -9.880 9.246 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.944 -8.530 10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.994 -9.388 9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -5.735 -7.799 8.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.444 -9.107 7.817 1.00 0.00 H new ATOM 561 N SER A 42 1.694 -8.743 10.209 1.00 0.00 N ATOM 562 CA SER A 42 2.751 -8.950 11.187 1.00 0.00 C ATOM 563 C SER A 42 3.796 -7.842 11.066 1.00 0.00 C ATOM 564 O SER A 42 4.629 -7.856 10.157 1.00 0.00 O ATOM 565 CB SER A 42 3.395 -10.319 10.967 1.00 0.00 C ATOM 566 OG SER A 42 2.744 -11.020 9.916 1.00 0.00 O ATOM 0 H SER A 42 1.662 -9.445 9.470 1.00 0.00 H new ATOM 0 HA SER A 42 2.327 -8.919 12.190 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.451 -10.195 10.728 1.00 0.00 H new ATOM 0 HB3 SER A 42 3.343 -10.902 11.886 1.00 0.00 H new ATOM 0 HG SER A 42 3.172 -11.892 9.790 1.00 0.00 H new ATOM 572 N GLY A 43 3.652 -6.814 11.896 1.00 0.00 N ATOM 573 CA GLY A 43 4.485 -5.640 11.768 1.00 0.00 C ATOM 574 C GLY A 43 4.115 -4.842 10.537 1.00 0.00 C ATOM 575 O GLY A 43 4.901 -4.749 9.593 1.00 0.00 O ATOM 0 H GLY A 43 2.971 -6.776 12.655 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.378 -5.016 12.655 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.532 -5.937 11.711 1.00 0.00 H new ATOM 579 N LEU A 44 2.869 -4.380 10.487 1.00 0.00 N ATOM 580 CA LEU A 44 2.370 -3.702 9.300 1.00 0.00 C ATOM 581 C LEU A 44 2.883 -2.273 9.217 1.00 0.00 C ATOM 582 O LEU A 44 3.263 -1.818 8.146 1.00 0.00 O ATOM 583 CB LEU A 44 0.833 -3.719 9.237 1.00 0.00 C ATOM 584 CG LEU A 44 0.100 -3.492 10.562 1.00 0.00 C ATOM 585 CD1 LEU A 44 -0.327 -2.040 10.698 1.00 0.00 C ATOM 586 CD2 LEU A 44 -1.112 -4.404 10.657 1.00 0.00 C ATOM 0 H LEU A 44 2.194 -4.462 11.247 1.00 0.00 H new ATOM 0 HA LEU A 44 2.750 -4.254 8.441 1.00 0.00 H new ATOM 0 HB2 LEU A 44 0.510 -2.953 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 44 0.517 -4.680 8.831 1.00 0.00 H new ATOM 0 HG LEU A 44 0.785 -3.729 11.376 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.846 -1.901 11.646 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.553 -1.398 10.668 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.995 -1.779 9.877 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.624 -4.232 11.604 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.793 -4.191 9.833 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.790 -5.444 10.602 1.00 0.00 H new ATOM 598 N ARG A 45 2.898 -1.565 10.336 1.00 0.00 N ATOM 599 CA ARG A 45 3.340 -0.177 10.333 1.00 0.00 C ATOM 600 C ARG A 45 4.379 0.076 11.416 1.00 0.00 C ATOM 601 O ARG A 45 4.451 1.166 11.984 1.00 0.00 O ATOM 602 CB ARG A 45 2.150 0.766 10.511 1.00 0.00 C ATOM 603 CG ARG A 45 2.304 2.079 9.761 1.00 0.00 C ATOM 604 CD ARG A 45 1.803 3.252 10.584 1.00 0.00 C ATOM 605 NE ARG A 45 2.833 3.788 11.476 1.00 0.00 N ATOM 606 CZ ARG A 45 2.891 5.063 11.864 1.00 0.00 C ATOM 607 NH1 ARG A 45 1.967 5.928 11.462 1.00 0.00 N ATOM 608 NH2 ARG A 45 3.856 5.466 12.679 1.00 0.00 N ATOM 0 H ARG A 45 2.613 -1.922 11.248 1.00 0.00 H new ATOM 0 HA ARG A 45 3.805 0.021 9.367 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.244 0.265 10.169 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.017 0.976 11.572 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.353 2.233 9.507 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.752 2.030 8.822 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.459 4.041 9.915 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.943 2.937 11.175 1.00 0.00 H new ATOM 0 HE ARG A 45 3.549 3.148 11.821 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.209 5.618 10.854 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.016 6.902 11.761 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.555 4.801 13.010 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.899 6.441 12.975 1.00 0.00 H new ATOM 622 N VAL A 46 5.254 -0.894 11.613 1.00 0.00 N ATOM 623 CA VAL A 46 6.367 -0.732 12.531 1.00 0.00 C ATOM 624 C VAL A 46 7.659 -1.113 11.831 1.00 0.00 C ATOM 625 O VAL A 46 8.731 -0.608 12.229 1.00 0.00 O ATOM 626 CB VAL A 46 6.211 -1.581 13.813 1.00 0.00 C ATOM 627 CG1 VAL A 46 5.705 -0.724 14.964 1.00 0.00 C ATOM 628 CG2 VAL A 46 5.286 -2.767 13.582 1.00 0.00 C ATOM 629 OXT VAL A 46 7.595 -1.905 10.869 1.00 0.00 O ATOM 0 H VAL A 46 5.215 -1.802 11.150 1.00 0.00 H new ATOM 0 HA VAL A 46 6.386 0.315 12.834 1.00 0.00 H new ATOM 0 HB VAL A 46 7.194 -1.971 14.076 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.602 -1.339 15.858 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.414 0.081 15.158 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.736 -0.299 14.702 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.197 -3.344 14.503 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.301 -2.408 13.283 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.696 -3.400 12.795 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.298 -0.044 -0.287 1.00 0.00 ZN