USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 422 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.15! C(o=-2.1!,f=-12!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.626 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0688 X(o=-0.069,f=-0.48) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -70:sc= 0.756 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -130:sc= -1.63 (180deg=-5.93!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.46) USER MOD Single : A 61 SER OG : rot -99:sc= 0.731 USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.713 -6.397 5.531 1.00 0.00 N ATOM 33 CA GLU A 3 -14.140 -6.012 5.716 1.00 0.00 C ATOM 34 C GLU A 3 -14.280 -4.492 5.651 1.00 0.00 C ATOM 35 O GLU A 3 -15.345 -3.969 5.389 1.00 0.00 O ATOM 36 CB GLU A 3 -14.629 -6.509 7.077 1.00 0.00 C ATOM 37 CG GLU A 3 -14.713 -8.035 7.063 1.00 0.00 C ATOM 38 CD GLU A 3 -16.104 -8.474 7.523 1.00 0.00 C ATOM 39 OE1 GLU A 3 -17.003 -8.482 6.697 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.248 -8.791 8.691 1.00 0.00 O ATOM 0 HA GLU A 3 -14.738 -6.462 4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.949 -6.179 7.862 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.607 -6.083 7.302 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.515 -8.411 6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.951 -8.458 7.718 1.00 0.00 H new ATOM 47 N CYS A 4 -13.217 -3.779 5.887 1.00 0.00 N ATOM 48 CA CYS A 4 -13.298 -2.293 5.836 1.00 0.00 C ATOM 49 C CYS A 4 -12.197 -1.753 4.926 1.00 0.00 C ATOM 50 O CYS A 4 -11.110 -2.294 4.862 1.00 0.00 O ATOM 51 CB CYS A 4 -13.121 -1.719 7.245 1.00 0.00 C ATOM 52 SG CYS A 4 -14.535 -2.182 8.278 1.00 0.00 S ATOM 0 H CYS A 4 -12.297 -4.158 6.113 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.272 -1.998 5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.198 -2.094 7.687 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.034 -0.634 7.197 1.00 0.00 H new ATOM 57 N ASP A 5 -12.469 -0.692 4.222 1.00 0.00 N ATOM 58 CA ASP A 5 -11.437 -0.117 3.317 1.00 0.00 C ATOM 59 C ASP A 5 -11.004 1.255 3.839 1.00 0.00 C ATOM 60 O ASP A 5 -9.878 1.669 3.655 1.00 0.00 O ATOM 61 CB ASP A 5 -12.016 0.036 1.910 1.00 0.00 C ATOM 62 CG ASP A 5 -10.929 0.576 0.982 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.195 -0.228 0.432 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.844 1.786 0.842 1.00 0.00 O ATOM 0 H ASP A 5 -13.361 -0.198 4.234 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.575 -0.783 3.285 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.379 -0.925 1.546 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.869 0.714 1.925 1.00 0.00 H new ATOM 69 N CYS A 6 -11.889 1.965 4.486 1.00 0.00 N ATOM 70 CA CYS A 6 -11.514 3.310 5.011 1.00 0.00 C ATOM 71 C CYS A 6 -11.618 3.317 6.540 1.00 0.00 C ATOM 72 O CYS A 6 -12.136 2.397 7.141 1.00 0.00 O ATOM 73 CB CYS A 6 -12.445 4.374 4.408 1.00 0.00 C ATOM 74 SG CYS A 6 -14.032 4.405 5.287 1.00 0.00 S ATOM 0 H CYS A 6 -12.849 1.675 4.673 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.486 3.538 4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.972 5.354 4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.612 4.163 3.352 1.00 0.00 H new ATOM 79 N SER A 7 -11.132 4.351 7.171 1.00 0.00 N ATOM 80 CA SER A 7 -11.204 4.416 8.658 1.00 0.00 C ATOM 81 C SER A 7 -12.063 5.612 9.079 1.00 0.00 C ATOM 82 O SER A 7 -12.294 5.838 10.250 1.00 0.00 O ATOM 83 CB SER A 7 -9.795 4.575 9.230 1.00 0.00 C ATOM 84 OG SER A 7 -9.283 3.295 9.579 1.00 0.00 O ATOM 0 H SER A 7 -10.689 5.152 6.722 1.00 0.00 H new ATOM 0 HA SER A 7 -11.651 3.497 9.039 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.144 5.052 8.497 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.817 5.222 10.107 1.00 0.00 H new ATOM 0 HG SER A 7 -8.379 3.393 9.945 1.00 0.00 H new ATOM 90 N SER A 8 -12.538 6.381 8.136 1.00 0.00 N ATOM 91 CA SER A 8 -13.380 7.560 8.492 1.00 0.00 C ATOM 92 C SER A 8 -14.768 7.408 7.856 1.00 0.00 C ATOM 93 O SER A 8 -14.882 6.993 6.720 1.00 0.00 O ATOM 94 CB SER A 8 -12.718 8.836 7.967 1.00 0.00 C ATOM 95 OG SER A 8 -11.335 8.815 8.294 1.00 0.00 O ATOM 0 H SER A 8 -12.380 6.245 7.138 1.00 0.00 H new ATOM 0 HA SER A 8 -13.480 7.620 9.576 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.847 8.909 6.887 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.194 9.713 8.405 1.00 0.00 H new ATOM 0 HG SER A 8 -10.907 9.630 7.958 1.00 0.00 H new ATOM 101 N PRO A 9 -15.785 7.748 8.610 1.00 0.00 N ATOM 102 CA PRO A 9 -17.180 7.659 8.147 1.00 0.00 C ATOM 103 C PRO A 9 -17.522 8.848 7.245 1.00 0.00 C ATOM 104 O PRO A 9 -18.442 8.794 6.452 1.00 0.00 O ATOM 105 CB PRO A 9 -17.993 7.709 9.444 1.00 0.00 C ATOM 106 CG PRO A 9 -17.087 8.388 10.499 1.00 0.00 C ATOM 107 CD PRO A 9 -15.640 8.251 9.992 1.00 0.00 C ATOM 0 HA PRO A 9 -17.379 6.764 7.558 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.915 8.273 9.303 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.278 6.706 9.763 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.356 9.437 10.623 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.203 7.912 11.473 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.118 9.208 10.015 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.066 7.560 10.609 1.00 0.00 H new ATOM 115 N GLU A 10 -16.791 9.922 7.359 1.00 0.00 N ATOM 116 CA GLU A 10 -17.076 11.115 6.511 1.00 0.00 C ATOM 117 C GLU A 10 -16.432 10.932 5.134 1.00 0.00 C ATOM 118 O GLU A 10 -16.548 11.778 4.269 1.00 0.00 O ATOM 119 CB GLU A 10 -16.501 12.364 7.180 1.00 0.00 C ATOM 120 CG GLU A 10 -17.642 13.293 7.592 1.00 0.00 C ATOM 121 CD GLU A 10 -17.174 14.747 7.510 1.00 0.00 C ATOM 122 OE1 GLU A 10 -15.991 14.955 7.294 1.00 0.00 O ATOM 123 OE2 GLU A 10 -18.005 15.626 7.663 1.00 0.00 O ATOM 0 H GLU A 10 -16.007 10.026 8.004 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.154 11.227 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.913 12.083 8.054 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.828 12.879 6.495 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.502 13.140 6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.965 13.061 8.607 1.00 0.00 H new ATOM 130 N ASN A 11 -15.753 9.839 4.924 1.00 0.00 N ATOM 131 CA ASN A 11 -15.102 9.606 3.605 1.00 0.00 C ATOM 132 C ASN A 11 -16.119 8.986 2.636 1.00 0.00 C ATOM 133 O ASN A 11 -16.633 7.915 2.892 1.00 0.00 O ATOM 134 CB ASN A 11 -13.928 8.639 3.792 1.00 0.00 C ATOM 135 CG ASN A 11 -13.025 8.673 2.558 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.275 9.412 1.626 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.978 7.897 2.510 1.00 0.00 N ATOM 0 H ASN A 11 -15.621 9.096 5.610 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.743 10.552 3.199 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.357 8.913 4.679 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.301 7.627 3.953 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.370 7.911 1.691 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.767 7.276 3.291 1.00 0.00 H new ATOM 144 N PRO A 12 -16.380 9.671 1.548 1.00 0.00 N ATOM 145 CA PRO A 12 -17.331 9.193 0.529 1.00 0.00 C ATOM 146 C PRO A 12 -16.686 8.086 -0.306 1.00 0.00 C ATOM 147 O PRO A 12 -17.345 7.393 -1.055 1.00 0.00 O ATOM 148 CB PRO A 12 -17.609 10.437 -0.320 1.00 0.00 C ATOM 149 CG PRO A 12 -16.407 11.385 -0.105 1.00 0.00 C ATOM 150 CD PRO A 12 -15.755 10.971 1.227 1.00 0.00 C ATOM 0 HA PRO A 12 -18.242 8.768 0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.714 10.174 -1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.540 10.915 -0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.696 11.302 -0.927 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.734 12.424 -0.070 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.673 10.879 1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.943 11.707 2.008 1.00 0.00 H new ATOM 158 N CYS A 13 -15.400 7.914 -0.173 1.00 0.00 N ATOM 159 CA CYS A 13 -14.701 6.853 -0.945 1.00 0.00 C ATOM 160 C CYS A 13 -14.978 5.494 -0.302 1.00 0.00 C ATOM 161 O CYS A 13 -14.479 4.478 -0.744 1.00 0.00 O ATOM 162 CB CYS A 13 -13.198 7.133 -0.932 1.00 0.00 C ATOM 163 SG CYS A 13 -12.722 7.902 -2.499 1.00 0.00 S ATOM 0 H CYS A 13 -14.802 8.467 0.441 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.061 6.845 -1.974 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.946 7.790 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.644 6.205 -0.785 1.00 0.00 H new ATOM 168 N CYS A 14 -15.771 5.462 0.736 1.00 0.00 N ATOM 169 CA CYS A 14 -16.067 4.160 1.386 1.00 0.00 C ATOM 170 C CYS A 14 -17.479 4.161 1.968 1.00 0.00 C ATOM 171 O CYS A 14 -17.896 5.091 2.631 1.00 0.00 O ATOM 172 CB CYS A 14 -15.046 3.896 2.495 1.00 0.00 C ATOM 173 SG CYS A 14 -15.358 5.006 3.888 1.00 0.00 S ATOM 0 H CYS A 14 -16.221 6.275 1.156 1.00 0.00 H new ATOM 0 HA CYS A 14 -16.002 3.370 0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -15.111 2.858 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.035 4.048 2.116 1.00 0.00 H new ATOM 178 N ASP A 15 -18.212 3.113 1.719 1.00 0.00 N ATOM 179 CA ASP A 15 -19.600 3.013 2.244 1.00 0.00 C ATOM 180 C ASP A 15 -19.562 2.867 3.767 1.00 0.00 C ATOM 181 O ASP A 15 -18.903 1.994 4.298 1.00 0.00 O ATOM 182 CB ASP A 15 -20.269 1.782 1.635 1.00 0.00 C ATOM 183 CG ASP A 15 -21.788 1.940 1.701 1.00 0.00 C ATOM 184 OD1 ASP A 15 -22.258 3.047 1.497 1.00 0.00 O ATOM 185 OD2 ASP A 15 -22.457 0.951 1.954 1.00 0.00 O ATOM 0 H ASP A 15 -17.904 2.312 1.167 1.00 0.00 H new ATOM 0 HA ASP A 15 -20.160 3.911 1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.951 1.657 0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.963 0.885 2.173 1.00 0.00 H new ATOM 190 N ALA A 16 -20.268 3.706 4.473 1.00 0.00 N ATOM 191 CA ALA A 16 -20.274 3.607 5.959 1.00 0.00 C ATOM 192 C ALA A 16 -21.056 2.359 6.378 1.00 0.00 C ATOM 193 O ALA A 16 -20.808 1.778 7.415 1.00 0.00 O ATOM 194 CB ALA A 16 -20.940 4.850 6.553 1.00 0.00 C ATOM 0 H ALA A 16 -20.841 4.456 4.085 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.249 3.538 6.324 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.944 4.776 7.640 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.386 5.739 6.251 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.966 4.922 6.191 1.00 0.00 H new ATOM 200 N ALA A 17 -21.998 1.944 5.575 1.00 0.00 N ATOM 201 CA ALA A 17 -22.795 0.734 5.922 1.00 0.00 C ATOM 202 C ALA A 17 -21.903 -0.506 5.841 1.00 0.00 C ATOM 203 O ALA A 17 -22.042 -1.434 6.613 1.00 0.00 O ATOM 204 CB ALA A 17 -23.959 0.593 4.939 1.00 0.00 C ATOM 0 H ALA A 17 -22.250 2.391 4.693 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.185 0.833 6.935 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.543 -0.292 5.191 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.595 1.477 4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -23.570 0.494 3.926 1.00 0.00 H new ATOM 210 N THR A 18 -20.988 -0.529 4.911 1.00 0.00 N ATOM 211 CA THR A 18 -20.087 -1.709 4.780 1.00 0.00 C ATOM 212 C THR A 18 -18.648 -1.296 5.105 1.00 0.00 C ATOM 213 O THR A 18 -17.720 -2.047 4.895 1.00 0.00 O ATOM 214 CB THR A 18 -20.153 -2.244 3.349 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.240 -1.524 2.533 1.00 0.00 O ATOM 216 CG2 THR A 18 -21.572 -2.074 2.805 1.00 0.00 C ATOM 0 H THR A 18 -20.825 0.218 4.236 1.00 0.00 H new ATOM 0 HA THR A 18 -20.406 -2.486 5.475 1.00 0.00 H new ATOM 0 HB THR A 18 -19.889 -3.301 3.343 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.280 -1.867 1.616 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.619 -2.455 1.785 1.00 0.00 H new ATOM 0 HG22 THR A 18 -22.271 -2.628 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 18 -21.839 -1.017 2.810 1.00 0.00 H new ATOM 224 N CYS A 19 -18.464 -0.104 5.613 1.00 0.00 N ATOM 225 CA CYS A 19 -17.093 0.381 5.965 1.00 0.00 C ATOM 226 C CYS A 19 -16.093 0.029 4.857 1.00 0.00 C ATOM 227 O CYS A 19 -14.905 -0.057 5.092 1.00 0.00 O ATOM 228 CB CYS A 19 -16.639 -0.230 7.300 1.00 0.00 C ATOM 229 SG CYS A 19 -16.140 -1.956 7.072 1.00 0.00 S ATOM 0 H CYS A 19 -19.213 0.562 5.801 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.129 1.466 6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -15.806 0.345 7.705 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.449 -0.173 8.027 1.00 0.00 H new ATOM 234 N LYS A 20 -16.555 -0.161 3.651 1.00 0.00 N ATOM 235 CA LYS A 20 -15.614 -0.492 2.541 1.00 0.00 C ATOM 236 C LYS A 20 -15.662 0.616 1.493 1.00 0.00 C ATOM 237 O LYS A 20 -16.329 1.611 1.670 1.00 0.00 O ATOM 238 CB LYS A 20 -16.015 -1.818 1.895 1.00 0.00 C ATOM 239 CG LYS A 20 -15.872 -2.945 2.916 1.00 0.00 C ATOM 240 CD LYS A 20 -16.983 -3.975 2.701 1.00 0.00 C ATOM 241 CE LYS A 20 -16.648 -4.837 1.484 1.00 0.00 C ATOM 242 NZ LYS A 20 -16.420 -6.243 1.922 1.00 0.00 N ATOM 0 H LYS A 20 -17.538 -0.102 3.386 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.604 -0.580 2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.043 -1.765 1.538 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.386 -2.017 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.896 -3.420 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.926 -2.542 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.089 -4.602 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -17.938 -3.471 2.551 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.463 -4.797 0.761 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.759 -4.451 0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.192 -6.831 1.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.629 -6.272 2.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.280 -6.608 2.380 1.00 0.00 H new ATOM 256 N LEU A 21 -14.959 0.459 0.403 1.00 0.00 N ATOM 257 CA LEU A 21 -14.975 1.520 -0.642 1.00 0.00 C ATOM 258 C LEU A 21 -16.397 1.711 -1.161 1.00 0.00 C ATOM 259 O LEU A 21 -17.167 0.777 -1.262 1.00 0.00 O ATOM 260 CB LEU A 21 -14.066 1.131 -1.805 1.00 0.00 C ATOM 261 CG LEU A 21 -12.633 1.547 -1.485 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.657 0.536 -2.088 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.362 2.932 -2.071 1.00 0.00 C ATOM 0 H LEU A 21 -14.378 -0.353 0.193 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.615 2.449 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.115 0.056 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.402 1.616 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.498 1.577 -0.404 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.635 0.836 -1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.849 -0.451 -1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.790 0.502 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.339 3.230 -1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.499 2.903 -3.152 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.055 3.653 -1.637 1.00 0.00 H new ATOM 275 N ARG A 22 -16.750 2.919 -1.491 1.00 0.00 N ATOM 276 CA ARG A 22 -18.124 3.180 -2.003 1.00 0.00 C ATOM 277 C ARG A 22 -18.117 3.258 -3.535 1.00 0.00 C ATOM 278 O ARG A 22 -18.870 2.557 -4.182 1.00 0.00 O ATOM 279 CB ARG A 22 -18.654 4.494 -1.425 1.00 0.00 C ATOM 280 CG ARG A 22 -20.065 4.276 -0.876 1.00 0.00 C ATOM 281 CD ARG A 22 -20.917 3.569 -1.932 1.00 0.00 C ATOM 282 NE ARG A 22 -22.357 3.864 -1.690 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.101 4.320 -2.661 1.00 0.00 C ATOM 284 NH1 ARG A 22 -22.968 3.839 -3.866 1.00 0.00 N ATOM 285 NH2 ARG A 22 -23.978 5.258 -2.426 1.00 0.00 N ATOM 0 H ARG A 22 -16.147 3.739 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.772 2.360 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.994 4.848 -0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.667 5.264 -2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.025 3.678 0.035 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.515 5.232 -0.610 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.629 3.903 -2.929 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.744 2.494 -1.893 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.761 3.710 -0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.283 3.106 -4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.549 4.195 -4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.082 5.635 -1.484 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.559 5.614 -3.185 1.00 0.00 H new ATOM 299 N PRO A 23 -17.284 4.114 -4.081 1.00 0.00 N ATOM 300 CA PRO A 23 -17.190 4.298 -5.537 1.00 0.00 C ATOM 301 C PRO A 23 -16.301 3.219 -6.160 1.00 0.00 C ATOM 302 O PRO A 23 -16.001 2.214 -5.545 1.00 0.00 O ATOM 303 CB PRO A 23 -16.550 5.680 -5.682 1.00 0.00 C ATOM 304 CG PRO A 23 -15.798 5.957 -4.358 1.00 0.00 C ATOM 305 CD PRO A 23 -16.361 4.975 -3.311 1.00 0.00 C ATOM 0 HA PRO A 23 -18.154 4.222 -6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.865 5.703 -6.529 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.308 6.442 -5.864 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.725 5.813 -4.485 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.945 6.989 -4.039 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.567 4.391 -2.845 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.881 5.501 -2.511 1.00 0.00 H new ATOM 313 N GLY A 24 -15.873 3.422 -7.376 1.00 0.00 N ATOM 314 CA GLY A 24 -14.998 2.414 -8.037 1.00 0.00 C ATOM 315 C GLY A 24 -13.537 2.723 -7.707 1.00 0.00 C ATOM 316 O GLY A 24 -12.659 2.590 -8.537 1.00 0.00 O ATOM 0 H GLY A 24 -16.092 4.243 -7.940 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.256 1.411 -7.696 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.152 2.433 -9.116 1.00 0.00 H new ATOM 320 N ALA A 25 -13.272 3.136 -6.499 1.00 0.00 N ATOM 321 CA ALA A 25 -11.874 3.457 -6.106 1.00 0.00 C ATOM 322 C ALA A 25 -11.223 2.217 -5.493 1.00 0.00 C ATOM 323 O ALA A 25 -11.896 1.324 -5.022 1.00 0.00 O ATOM 324 CB ALA A 25 -11.890 4.586 -5.071 1.00 0.00 C ATOM 0 H ALA A 25 -13.968 3.265 -5.764 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.308 3.770 -6.983 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.868 4.826 -4.779 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.361 5.469 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.453 4.267 -4.194 1.00 0.00 H new ATOM 330 N GLN A 26 -9.920 2.156 -5.493 1.00 0.00 N ATOM 331 CA GLN A 26 -9.234 0.974 -4.901 1.00 0.00 C ATOM 332 C GLN A 26 -9.065 1.201 -3.399 1.00 0.00 C ATOM 333 O GLN A 26 -9.042 0.273 -2.615 1.00 0.00 O ATOM 334 CB GLN A 26 -7.859 0.797 -5.551 1.00 0.00 C ATOM 335 CG GLN A 26 -7.895 -0.398 -6.503 1.00 0.00 C ATOM 336 CD GLN A 26 -7.743 0.092 -7.945 1.00 0.00 C ATOM 337 OE1 GLN A 26 -8.606 0.772 -8.462 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.672 -0.227 -8.620 1.00 0.00 N ATOM 0 H GLN A 26 -9.302 2.872 -5.876 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.829 0.077 -5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.583 1.700 -6.095 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.100 0.642 -4.784 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.094 -1.095 -6.258 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.834 -0.939 -6.389 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.947 -0.798 -8.186 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.560 0.095 -9.581 1.00 0.00 H new ATOM 347 N CYS A 27 -8.953 2.436 -2.996 1.00 0.00 N ATOM 348 CA CYS A 27 -8.792 2.743 -1.549 1.00 0.00 C ATOM 349 C CYS A 27 -9.381 4.132 -1.272 1.00 0.00 C ATOM 350 O CYS A 27 -9.466 4.968 -2.150 1.00 0.00 O ATOM 351 CB CYS A 27 -7.287 2.683 -1.184 1.00 0.00 C ATOM 352 SG CYS A 27 -6.804 4.048 -0.077 1.00 0.00 S ATOM 0 H CYS A 27 -8.966 3.250 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.321 2.014 -0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.067 1.730 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.690 2.725 -2.095 1.00 0.00 H new ATOM 357 N GLY A 28 -9.773 4.382 -0.055 1.00 0.00 N ATOM 358 CA GLY A 28 -10.340 5.714 0.288 1.00 0.00 C ATOM 359 C GLY A 28 -9.264 6.540 0.980 1.00 0.00 C ATOM 360 O GLY A 28 -9.182 7.740 0.813 1.00 0.00 O ATOM 0 H GLY A 28 -9.725 3.719 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.684 6.221 -0.613 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.206 5.599 0.940 1.00 0.00 H new ATOM 364 N GLU A 29 -8.437 5.904 1.758 1.00 0.00 N ATOM 365 CA GLU A 29 -7.368 6.651 2.460 1.00 0.00 C ATOM 366 C GLU A 29 -6.133 5.755 2.621 1.00 0.00 C ATOM 367 O GLU A 29 -6.241 4.553 2.752 1.00 0.00 O ATOM 368 CB GLU A 29 -7.895 7.095 3.824 1.00 0.00 C ATOM 369 CG GLU A 29 -8.004 5.892 4.767 1.00 0.00 C ATOM 370 CD GLU A 29 -7.288 6.208 6.082 1.00 0.00 C ATOM 371 OE1 GLU A 29 -7.334 7.354 6.497 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.709 5.298 6.652 1.00 0.00 O ATOM 0 H GLU A 29 -8.457 4.900 1.936 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.080 7.530 1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.229 7.843 4.253 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.871 7.566 3.709 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.052 5.660 4.958 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.562 5.011 4.302 1.00 0.00 H new ATOM 379 N GLY A 30 -4.960 6.330 2.603 1.00 0.00 N ATOM 380 CA GLY A 30 -3.725 5.506 2.748 1.00 0.00 C ATOM 381 C GLY A 30 -2.518 6.295 2.227 1.00 0.00 C ATOM 382 O GLY A 30 -2.655 7.186 1.412 1.00 0.00 O ATOM 0 H GLY A 30 -4.804 7.332 2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.574 5.239 3.794 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.830 4.574 2.193 1.00 0.00 H new ATOM 386 N LEU A 31 -1.338 5.976 2.691 1.00 0.00 N ATOM 387 CA LEU A 31 -0.128 6.711 2.220 1.00 0.00 C ATOM 388 C LEU A 31 0.050 6.498 0.718 1.00 0.00 C ATOM 389 O LEU A 31 0.601 7.329 0.025 1.00 0.00 O ATOM 390 CB LEU A 31 1.114 6.190 2.949 1.00 0.00 C ATOM 391 CG LEU A 31 1.475 7.138 4.094 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.712 6.610 4.822 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.775 8.527 3.527 1.00 0.00 C ATOM 0 H LEU A 31 -1.161 5.240 3.374 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.255 7.773 2.429 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.926 5.189 3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.949 6.110 2.253 1.00 0.00 H new ATOM 0 HG LEU A 31 0.640 7.200 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.970 7.285 5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.502 5.619 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.547 6.549 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.033 9.204 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.611 8.463 2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.896 8.905 3.005 1.00 0.00 H new ATOM 405 N CYS A 32 -0.404 5.387 0.207 1.00 0.00 N ATOM 406 CA CYS A 32 -0.248 5.125 -1.249 1.00 0.00 C ATOM 407 C CYS A 32 -1.618 5.113 -1.926 1.00 0.00 C ATOM 408 O CYS A 32 -1.940 4.219 -2.683 1.00 0.00 O ATOM 409 CB CYS A 32 0.445 3.778 -1.451 1.00 0.00 C ATOM 410 SG CYS A 32 2.233 4.045 -1.550 1.00 0.00 S ATOM 0 H CYS A 32 -0.875 4.652 0.734 1.00 0.00 H new ATOM 0 HA CYS A 32 0.358 5.914 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.210 3.106 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.084 3.302 -2.363 1.00 0.00 H new ATOM 415 N CYS A 33 -2.425 6.105 -1.665 1.00 0.00 N ATOM 416 CA CYS A 33 -3.771 6.157 -2.301 1.00 0.00 C ATOM 417 C CYS A 33 -3.917 7.466 -3.079 1.00 0.00 C ATOM 418 O CYS A 33 -4.286 8.488 -2.534 1.00 0.00 O ATOM 419 CB CYS A 33 -4.850 6.076 -1.220 1.00 0.00 C ATOM 420 SG CYS A 33 -4.866 4.404 -0.529 1.00 0.00 S ATOM 0 H CYS A 33 -2.210 6.881 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.883 5.316 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.652 6.806 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.825 6.318 -1.642 1.00 0.00 H new ATOM 425 N GLU A 34 -3.632 7.441 -4.352 1.00 0.00 N ATOM 426 CA GLU A 34 -3.757 8.677 -5.171 1.00 0.00 C ATOM 427 C GLU A 34 -5.141 8.704 -5.811 1.00 0.00 C ATOM 428 O GLU A 34 -5.458 7.896 -6.663 1.00 0.00 O ATOM 429 CB GLU A 34 -2.685 8.676 -6.263 1.00 0.00 C ATOM 430 CG GLU A 34 -1.320 8.975 -5.639 1.00 0.00 C ATOM 431 CD GLU A 34 -0.218 8.685 -6.660 1.00 0.00 C ATOM 432 OE1 GLU A 34 0.064 7.520 -6.885 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.326 9.635 -7.200 1.00 0.00 O ATOM 0 H GLU A 34 -3.317 6.615 -4.861 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.624 9.556 -4.541 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.663 7.709 -6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.922 9.423 -7.021 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.273 10.017 -5.323 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.174 8.365 -4.747 1.00 0.00 H new ATOM 440 N GLN A 35 -5.976 9.614 -5.403 1.00 0.00 N ATOM 441 CA GLN A 35 -7.344 9.673 -5.981 1.00 0.00 C ATOM 442 C GLN A 35 -8.133 8.455 -5.500 1.00 0.00 C ATOM 443 O GLN A 35 -8.925 7.888 -6.226 1.00 0.00 O ATOM 444 CB GLN A 35 -7.256 9.659 -7.509 1.00 0.00 C ATOM 445 CG GLN A 35 -7.972 10.888 -8.075 1.00 0.00 C ATOM 446 CD GLN A 35 -6.944 11.840 -8.690 1.00 0.00 C ATOM 447 OE1 GLN A 35 -5.856 11.994 -8.171 1.00 0.00 O ATOM 448 NE2 GLN A 35 -7.244 12.489 -9.781 1.00 0.00 N ATOM 0 H GLN A 35 -5.771 10.319 -4.695 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.844 10.588 -5.662 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.212 9.657 -7.823 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.709 8.749 -7.901 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.698 10.584 -8.829 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.526 11.395 -7.285 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.157 12.360 -10.217 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.565 13.126 -10.199 1.00 0.00 H new ATOM 457 N CYS A 36 -7.913 8.049 -4.278 1.00 0.00 N ATOM 458 CA CYS A 36 -8.638 6.867 -3.735 1.00 0.00 C ATOM 459 C CYS A 36 -8.253 5.618 -4.532 1.00 0.00 C ATOM 460 O CYS A 36 -8.972 4.639 -4.557 1.00 0.00 O ATOM 461 CB CYS A 36 -10.145 7.097 -3.840 1.00 0.00 C ATOM 462 SG CYS A 36 -10.711 8.029 -2.397 1.00 0.00 S ATOM 0 H CYS A 36 -7.259 8.488 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.366 6.726 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.378 7.643 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.667 6.142 -3.898 1.00 0.00 H new ATOM 467 N LYS A 37 -7.118 5.642 -5.175 1.00 0.00 N ATOM 468 CA LYS A 37 -6.682 4.455 -5.962 1.00 0.00 C ATOM 469 C LYS A 37 -5.333 3.975 -5.435 1.00 0.00 C ATOM 470 O LYS A 37 -4.581 4.729 -4.852 1.00 0.00 O ATOM 471 CB LYS A 37 -6.552 4.837 -7.438 1.00 0.00 C ATOM 472 CG LYS A 37 -7.340 3.842 -8.294 1.00 0.00 C ATOM 473 CD LYS A 37 -7.645 4.469 -9.657 1.00 0.00 C ATOM 474 CE LYS A 37 -7.388 3.442 -10.761 1.00 0.00 C ATOM 475 NZ LYS A 37 -7.057 4.150 -12.029 1.00 0.00 N ATOM 0 H LYS A 37 -6.474 6.433 -5.189 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.419 3.658 -5.863 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.928 5.848 -7.598 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.503 4.837 -7.734 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.766 2.924 -8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.268 3.569 -7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.682 4.804 -9.691 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.021 5.349 -9.812 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.569 2.782 -10.475 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.268 2.815 -10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.882 3.453 -12.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.852 4.762 -12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.205 4.731 -11.890 1.00 0.00 H new ATOM 489 N PHE A 38 -5.017 2.726 -5.632 1.00 0.00 N ATOM 490 CA PHE A 38 -3.714 2.209 -5.131 1.00 0.00 C ATOM 491 C PHE A 38 -2.579 2.860 -5.918 1.00 0.00 C ATOM 492 O PHE A 38 -2.605 2.921 -7.131 1.00 0.00 O ATOM 493 CB PHE A 38 -3.647 0.693 -5.326 1.00 0.00 C ATOM 494 CG PHE A 38 -4.538 0.006 -4.318 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.564 0.444 -2.987 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.337 -1.074 -4.714 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.388 -0.198 -2.055 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.161 -1.714 -3.781 1.00 0.00 C ATOM 499 CZ PHE A 38 -6.186 -1.277 -2.451 1.00 0.00 C ATOM 0 H PHE A 38 -5.601 2.044 -6.116 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.619 2.444 -4.071 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.960 0.433 -6.337 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.620 0.348 -5.211 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.948 1.277 -2.680 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.317 -1.413 -5.739 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.408 0.140 -1.029 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.778 -2.546 -4.087 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.821 -1.772 -1.731 1.00 0.00 H new ATOM 509 N SER A 39 -1.578 3.341 -5.237 1.00 0.00 N ATOM 510 CA SER A 39 -0.440 3.980 -5.950 1.00 0.00 C ATOM 511 C SER A 39 0.338 2.902 -6.704 1.00 0.00 C ATOM 512 O SER A 39 0.022 1.732 -6.626 1.00 0.00 O ATOM 513 CB SER A 39 0.482 4.661 -4.938 1.00 0.00 C ATOM 514 OG SER A 39 -0.106 5.884 -4.514 1.00 0.00 O ATOM 0 H SER A 39 -1.499 3.319 -4.220 1.00 0.00 H new ATOM 0 HA SER A 39 -0.815 4.726 -6.651 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.646 4.007 -4.081 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.457 4.850 -5.387 1.00 0.00 H new ATOM 0 HG SER A 39 -0.084 6.530 -5.251 1.00 0.00 H new ATOM 520 N ARG A 40 1.345 3.281 -7.440 1.00 0.00 N ATOM 521 CA ARG A 40 2.125 2.265 -8.199 1.00 0.00 C ATOM 522 C ARG A 40 3.008 1.467 -7.240 1.00 0.00 C ATOM 523 O ARG A 40 3.258 1.872 -6.123 1.00 0.00 O ATOM 524 CB ARG A 40 3.005 2.965 -9.236 1.00 0.00 C ATOM 525 CG ARG A 40 2.662 2.442 -10.633 1.00 0.00 C ATOM 526 CD ARG A 40 3.337 3.321 -11.688 1.00 0.00 C ATOM 527 NE ARG A 40 2.729 4.682 -11.666 1.00 0.00 N ATOM 528 CZ ARG A 40 3.444 5.720 -12.004 1.00 0.00 C ATOM 529 NH1 ARG A 40 4.398 6.140 -11.218 1.00 0.00 N ATOM 530 NH2 ARG A 40 3.205 6.338 -13.128 1.00 0.00 N ATOM 0 H ARG A 40 1.660 4.245 -7.549 1.00 0.00 H new ATOM 0 HA ARG A 40 1.435 1.588 -8.702 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.850 4.043 -9.192 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.057 2.785 -9.017 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.995 1.409 -10.738 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.582 2.445 -10.779 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.407 3.386 -11.491 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.221 2.875 -12.676 1.00 0.00 H new ATOM 0 HE ARG A 40 1.755 4.802 -11.387 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.585 5.657 -10.339 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.957 6.951 -11.483 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.460 6.010 -13.742 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.764 7.149 -13.393 1.00 0.00 H new ATOM 544 N ALA A 41 3.481 0.331 -7.674 1.00 0.00 N ATOM 545 CA ALA A 41 4.350 -0.506 -6.803 1.00 0.00 C ATOM 546 C ALA A 41 5.710 0.171 -6.642 1.00 0.00 C ATOM 547 O ALA A 41 6.139 0.935 -7.483 1.00 0.00 O ATOM 548 CB ALA A 41 4.540 -1.881 -7.446 1.00 0.00 C ATOM 0 H ALA A 41 3.301 -0.055 -8.601 1.00 0.00 H new ATOM 0 HA ALA A 41 3.882 -0.622 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.176 -2.496 -6.809 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.570 -2.364 -7.565 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.009 -1.764 -8.423 1.00 0.00 H new ATOM 554 N GLY A 42 6.394 -0.105 -5.567 1.00 0.00 N ATOM 555 CA GLY A 42 7.727 0.523 -5.353 1.00 0.00 C ATOM 556 C GLY A 42 7.546 2.010 -5.053 1.00 0.00 C ATOM 557 O GLY A 42 8.376 2.827 -5.399 1.00 0.00 O ATOM 0 H GLY A 42 6.088 -0.738 -4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.243 0.034 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.349 0.393 -6.239 1.00 0.00 H new ATOM 561 N LYS A 43 6.467 2.371 -4.412 1.00 0.00 N ATOM 562 CA LYS A 43 6.245 3.813 -4.093 1.00 0.00 C ATOM 563 C LYS A 43 6.869 4.125 -2.731 1.00 0.00 C ATOM 564 O LYS A 43 6.512 3.544 -1.728 1.00 0.00 O ATOM 565 CB LYS A 43 4.739 4.112 -4.063 1.00 0.00 C ATOM 566 CG LYS A 43 4.466 5.340 -3.186 1.00 0.00 C ATOM 567 CD LYS A 43 5.215 6.547 -3.753 1.00 0.00 C ATOM 568 CE LYS A 43 4.276 7.358 -4.645 1.00 0.00 C ATOM 569 NZ LYS A 43 4.721 7.248 -6.063 1.00 0.00 N ATOM 0 H LYS A 43 5.734 1.736 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 43 6.711 4.435 -4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.375 4.289 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.196 3.250 -3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.396 5.545 -3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.786 5.148 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.590 7.170 -2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.081 6.215 -4.326 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.254 6.992 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.273 8.403 -4.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.083 7.800 -6.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.689 7.617 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.702 6.250 -6.356 1.00 0.00 H new ATOM 583 N ILE A 44 7.794 5.043 -2.689 1.00 0.00 N ATOM 584 CA ILE A 44 8.442 5.390 -1.395 1.00 0.00 C ATOM 585 C ILE A 44 7.408 5.975 -0.430 1.00 0.00 C ATOM 586 O ILE A 44 7.264 7.175 -0.304 1.00 0.00 O ATOM 587 CB ILE A 44 9.551 6.412 -1.642 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.103 6.901 -0.300 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.991 7.601 -2.425 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.748 5.729 0.442 1.00 0.00 C ATOM 0 H ILE A 44 8.129 5.568 -3.497 1.00 0.00 H new ATOM 0 HA ILE A 44 8.867 4.489 -0.953 1.00 0.00 H new ATOM 0 HB ILE A 44 10.350 5.944 -2.217 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.836 7.691 -0.462 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.301 7.329 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.784 8.328 -2.599 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.599 7.255 -3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.190 8.069 -1.853 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.141 6.076 1.398 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.002 4.954 0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.561 5.321 -0.159 1.00 0.00 H new ATOM 602 N CYS A 45 6.698 5.128 0.264 1.00 0.00 N ATOM 603 CA CYS A 45 5.680 5.616 1.242 1.00 0.00 C ATOM 604 C CYS A 45 6.394 6.088 2.503 1.00 0.00 C ATOM 605 O CYS A 45 6.007 7.056 3.128 1.00 0.00 O ATOM 606 CB CYS A 45 4.732 4.477 1.613 1.00 0.00 C ATOM 607 SG CYS A 45 5.686 2.980 1.981 1.00 0.00 S ATOM 0 H CYS A 45 6.779 4.113 0.196 1.00 0.00 H new ATOM 0 HA CYS A 45 5.113 6.433 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.131 4.758 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.040 4.286 0.793 1.00 0.00 H new ATOM 612 N ARG A 46 7.432 5.402 2.882 1.00 0.00 N ATOM 613 CA ARG A 46 8.179 5.800 4.111 1.00 0.00 C ATOM 614 C ARG A 46 9.665 5.969 3.787 1.00 0.00 C ATOM 615 O ARG A 46 10.224 5.244 2.988 1.00 0.00 O ATOM 616 CB ARG A 46 8.010 4.719 5.181 1.00 0.00 C ATOM 617 CG ARG A 46 8.134 5.351 6.567 1.00 0.00 C ATOM 618 CD ARG A 46 6.738 5.581 7.151 1.00 0.00 C ATOM 619 NE ARG A 46 6.853 5.893 8.603 1.00 0.00 N ATOM 620 CZ ARG A 46 7.218 7.086 8.986 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.359 8.069 8.969 1.00 0.00 N ATOM 622 NH2 ARG A 46 8.441 7.296 9.388 1.00 0.00 N ATOM 0 H ARG A 46 7.798 4.583 2.397 1.00 0.00 H new ATOM 0 HA ARG A 46 7.784 6.747 4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.039 4.236 5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.766 3.945 5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.712 4.701 7.224 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.672 6.297 6.500 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.245 6.401 6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.121 4.694 7.006 1.00 0.00 H new ATOM 0 HE ARG A 46 6.647 5.175 9.297 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.402 7.905 8.656 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.645 9.001 9.268 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.112 6.528 9.403 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.726 8.228 9.687 1.00 0.00 H new ATOM 636 N ILE A 47 10.309 6.924 4.403 1.00 0.00 N ATOM 637 CA ILE A 47 11.759 7.145 4.135 1.00 0.00 C ATOM 638 C ILE A 47 12.592 6.241 5.053 1.00 0.00 C ATOM 639 O ILE A 47 12.060 5.480 5.835 1.00 0.00 O ATOM 640 CB ILE A 47 12.101 8.619 4.392 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.397 8.976 3.660 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.277 8.868 5.893 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.244 10.342 2.988 1.00 0.00 C ATOM 0 H ILE A 47 9.892 7.562 5.081 1.00 0.00 H new ATOM 0 HA ILE A 47 11.986 6.900 3.097 1.00 0.00 H new ATOM 0 HB ILE A 47 11.286 9.242 4.023 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.230 8.996 4.362 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.627 8.215 2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.519 9.917 6.062 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.352 8.621 6.414 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.085 8.243 6.273 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.167 10.596 2.467 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.422 10.306 2.273 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.034 11.098 3.745 1.00 0.00 H new ATOM 655 N ALA A 48 13.893 6.318 4.961 1.00 0.00 N ATOM 656 CA ALA A 48 14.753 5.462 5.828 1.00 0.00 C ATOM 657 C ALA A 48 15.584 6.342 6.762 1.00 0.00 C ATOM 658 O ALA A 48 15.975 7.440 6.414 1.00 0.00 O ATOM 659 CB ALA A 48 15.689 4.628 4.952 1.00 0.00 C ATOM 0 H ALA A 48 14.396 6.936 4.324 1.00 0.00 H new ATOM 0 HA ALA A 48 14.121 4.802 6.421 1.00 0.00 H new ATOM 0 HB1 ALA A 48 16.318 4.002 5.585 1.00 0.00 H new ATOM 0 HB2 ALA A 48 15.099 3.996 4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 48 16.318 5.291 4.358 1.00 0.00 H new ATOM 665 N ARG A 49 15.858 5.869 7.947 1.00 0.00 N ATOM 666 CA ARG A 49 16.664 6.677 8.906 1.00 0.00 C ATOM 667 C ARG A 49 18.153 6.417 8.677 1.00 0.00 C ATOM 668 O ARG A 49 18.964 7.321 8.702 1.00 0.00 O ATOM 669 CB ARG A 49 16.294 6.285 10.339 1.00 0.00 C ATOM 670 CG ARG A 49 14.780 6.401 10.528 1.00 0.00 C ATOM 671 CD ARG A 49 14.378 7.877 10.555 1.00 0.00 C ATOM 672 NE ARG A 49 13.567 8.149 11.775 1.00 0.00 N ATOM 673 CZ ARG A 49 12.307 7.814 11.809 1.00 0.00 C ATOM 674 NH1 ARG A 49 11.407 8.604 11.291 1.00 0.00 N ATOM 675 NH2 ARG A 49 11.945 6.686 12.359 1.00 0.00 N ATOM 0 H ARG A 49 15.558 4.957 8.293 1.00 0.00 H new ATOM 0 HA ARG A 49 16.455 7.735 8.750 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.619 5.265 10.543 1.00 0.00 H new ATOM 0 HB3 ARG A 49 16.810 6.932 11.049 1.00 0.00 H new ATOM 0 HG2 ARG A 49 14.262 5.887 9.718 1.00 0.00 H new ATOM 0 HG3 ARG A 49 14.481 5.915 11.457 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.267 8.507 10.549 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.805 8.125 9.662 1.00 0.00 H new ATOM 0 HE ARG A 49 13.997 8.597 12.584 1.00 0.00 H new ATOM 0 HH11 ARG A 49 11.689 9.484 10.859 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.422 8.341 11.318 1.00 0.00 H new ATOM 0 HH21 ARG A 49 12.648 6.067 12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.959 6.425 12.385 1.00 0.00 H new ATOM 689 N GLY A 50 18.515 5.188 8.458 1.00 0.00 N ATOM 690 CA GLY A 50 19.952 4.859 8.230 1.00 0.00 C ATOM 691 C GLY A 50 20.144 3.343 8.251 1.00 0.00 C ATOM 692 O GLY A 50 20.039 2.678 7.241 1.00 0.00 O ATOM 0 H GLY A 50 17.878 4.392 8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 50 20.280 5.263 7.272 1.00 0.00 H new ATOM 0 HA3 GLY A 50 20.568 5.324 9.000 1.00 0.00 H new ATOM 696 N ASP A 51 20.432 2.797 9.397 1.00 0.00 N ATOM 697 CA ASP A 51 20.641 1.323 9.497 1.00 0.00 C ATOM 698 C ASP A 51 19.582 0.591 8.673 1.00 0.00 C ATOM 699 O ASP A 51 19.799 -0.505 8.196 1.00 0.00 O ATOM 700 CB ASP A 51 20.537 0.887 10.960 1.00 0.00 C ATOM 701 CG ASP A 51 20.748 -0.625 11.060 1.00 0.00 C ATOM 702 OD1 ASP A 51 21.629 -1.126 10.379 1.00 0.00 O ATOM 703 OD2 ASP A 51 20.026 -1.257 11.814 1.00 0.00 O ATOM 0 H ASP A 51 20.533 3.308 10.274 1.00 0.00 H new ATOM 0 HA ASP A 51 21.631 1.077 9.112 1.00 0.00 H new ATOM 0 HB2 ASP A 51 21.283 1.409 11.560 1.00 0.00 H new ATOM 0 HB3 ASP A 51 19.560 1.156 11.362 1.00 0.00 H new ATOM 708 N MET A 52 18.440 1.189 8.501 1.00 0.00 N ATOM 709 CA MET A 52 17.366 0.530 7.708 1.00 0.00 C ATOM 710 C MET A 52 17.189 1.264 6.377 1.00 0.00 C ATOM 711 O MET A 52 17.416 2.456 6.293 1.00 0.00 O ATOM 712 CB MET A 52 16.053 0.571 8.493 1.00 0.00 C ATOM 713 CG MET A 52 15.912 1.927 9.186 1.00 0.00 C ATOM 714 SD MET A 52 16.629 1.833 10.845 1.00 0.00 S ATOM 715 CE MET A 52 15.566 0.513 11.476 1.00 0.00 C ATOM 0 H MET A 52 18.202 2.107 8.875 1.00 0.00 H new ATOM 0 HA MET A 52 17.642 -0.507 7.516 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.211 0.405 7.821 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.034 -0.230 9.232 1.00 0.00 H new ATOM 0 HG2 MET A 52 16.415 2.699 8.604 1.00 0.00 H new ATOM 0 HG3 MET A 52 14.861 2.208 9.248 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.148 0.811 12.438 1.00 0.00 H new ATOM 0 HE2 MET A 52 14.756 0.329 10.770 1.00 0.00 H new ATOM 0 HE3 MET A 52 16.152 -0.398 11.601 1.00 0.00 H new ATOM 725 N PRO A 53 16.788 0.527 5.373 1.00 0.00 N ATOM 726 CA PRO A 53 16.568 1.074 4.022 1.00 0.00 C ATOM 727 C PRO A 53 15.235 1.825 3.964 1.00 0.00 C ATOM 728 O PRO A 53 14.552 1.974 4.957 1.00 0.00 O ATOM 729 CB PRO A 53 16.533 -0.170 3.132 1.00 0.00 C ATOM 730 CG PRO A 53 16.167 -1.357 4.055 1.00 0.00 C ATOM 731 CD PRO A 53 16.515 -0.921 5.491 1.00 0.00 C ATOM 0 HA PRO A 53 17.333 1.787 3.717 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.798 -0.057 2.335 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.499 -0.333 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 53 15.108 -1.602 3.970 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.724 -2.251 3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.691 -1.117 6.177 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.382 -1.460 5.872 1.00 0.00 H new ATOM 739 N ASP A 54 14.859 2.297 2.807 1.00 0.00 N ATOM 740 CA ASP A 54 13.571 3.034 2.690 1.00 0.00 C ATOM 741 C ASP A 54 12.420 2.032 2.579 1.00 0.00 C ATOM 742 O ASP A 54 12.619 0.834 2.631 1.00 0.00 O ATOM 743 CB ASP A 54 13.599 3.916 1.439 1.00 0.00 C ATOM 744 CG ASP A 54 14.910 4.703 1.397 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.951 4.094 1.578 1.00 0.00 O ATOM 746 OD2 ASP A 54 14.851 5.903 1.181 1.00 0.00 O ATOM 0 H ASP A 54 15.388 2.204 1.940 1.00 0.00 H new ATOM 0 HA ASP A 54 13.428 3.658 3.572 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.504 3.300 0.545 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.751 4.601 1.446 1.00 0.00 H new ATOM 751 N ASP A 55 11.218 2.513 2.423 1.00 0.00 N ATOM 752 CA ASP A 55 10.054 1.591 2.305 1.00 0.00 C ATOM 753 C ASP A 55 9.280 1.925 1.029 1.00 0.00 C ATOM 754 O ASP A 55 9.001 3.074 0.747 1.00 0.00 O ATOM 755 CB ASP A 55 9.139 1.765 3.518 1.00 0.00 C ATOM 756 CG ASP A 55 8.657 0.394 3.996 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.426 -0.548 3.903 1.00 0.00 O ATOM 758 OD2 ASP A 55 7.527 0.311 4.447 1.00 0.00 O ATOM 0 H ASP A 55 10.991 3.506 2.372 1.00 0.00 H new ATOM 0 HA ASP A 55 10.404 0.560 2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.674 2.274 4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.286 2.391 3.256 1.00 0.00 H new ATOM 763 N ARG A 56 8.933 0.938 0.250 1.00 0.00 N ATOM 764 CA ARG A 56 8.185 1.220 -1.006 1.00 0.00 C ATOM 765 C ARG A 56 6.878 0.423 -1.032 1.00 0.00 C ATOM 766 O ARG A 56 6.854 -0.757 -0.743 1.00 0.00 O ATOM 767 CB ARG A 56 9.042 0.822 -2.211 1.00 0.00 C ATOM 768 CG ARG A 56 10.444 1.417 -2.064 1.00 0.00 C ATOM 769 CD ARG A 56 10.799 2.203 -3.327 1.00 0.00 C ATOM 770 NE ARG A 56 12.034 1.633 -3.937 1.00 0.00 N ATOM 771 CZ ARG A 56 13.192 1.828 -3.367 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.624 0.990 -2.465 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.919 2.859 -3.701 1.00 0.00 N ATOM 0 H ARG A 56 9.134 -0.046 0.428 1.00 0.00 H new ATOM 0 HA ARG A 56 7.956 2.285 -1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.103 -0.264 -2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.580 1.178 -3.132 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.484 2.071 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.172 0.623 -1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.975 2.159 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.953 3.254 -3.083 1.00 0.00 H new ATOM 0 HE ARG A 56 11.974 1.091 -4.799 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.057 0.183 -2.206 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.529 1.142 -2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.582 3.513 -4.408 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.824 3.011 -3.255 1.00 0.00 H new ATOM 787 N CYS A 57 5.788 1.058 -1.380 1.00 0.00 N ATOM 788 CA CYS A 57 4.483 0.327 -1.428 1.00 0.00 C ATOM 789 C CYS A 57 4.566 -0.804 -2.451 1.00 0.00 C ATOM 790 O CYS A 57 5.339 -0.750 -3.389 1.00 0.00 O ATOM 791 CB CYS A 57 3.362 1.270 -1.862 1.00 0.00 C ATOM 792 SG CYS A 57 3.037 2.479 -0.561 1.00 0.00 S ATOM 0 H CYS A 57 5.743 2.045 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 57 4.275 -0.067 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.641 1.781 -2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.458 0.700 -2.075 1.00 0.00 H new ATOM 797 N THR A 58 3.756 -1.817 -2.284 1.00 0.00 N ATOM 798 CA THR A 58 3.763 -2.954 -3.246 1.00 0.00 C ATOM 799 C THR A 58 2.965 -2.571 -4.495 1.00 0.00 C ATOM 800 O THR A 58 2.901 -3.317 -5.452 1.00 0.00 O ATOM 801 CB THR A 58 3.123 -4.179 -2.588 1.00 0.00 C ATOM 802 OG1 THR A 58 1.711 -4.021 -2.571 1.00 0.00 O ATOM 803 CG2 THR A 58 3.641 -4.319 -1.156 1.00 0.00 C ATOM 0 H THR A 58 3.088 -1.904 -1.518 1.00 0.00 H new ATOM 0 HA THR A 58 4.790 -3.186 -3.529 1.00 0.00 H new ATOM 0 HB THR A 58 3.382 -5.074 -3.154 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.299 -4.805 -2.152 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.185 -5.191 -0.688 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.724 -4.440 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.383 -3.426 -0.587 1.00 0.00 H new ATOM 811 N GLY A 59 2.357 -1.417 -4.494 1.00 0.00 N ATOM 812 CA GLY A 59 1.565 -0.992 -5.683 1.00 0.00 C ATOM 813 C GLY A 59 0.079 -1.235 -5.415 1.00 0.00 C ATOM 814 O GLY A 59 -0.769 -0.461 -5.813 1.00 0.00 O ATOM 0 H GLY A 59 2.374 -0.750 -3.722 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.740 0.063 -5.893 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.883 -1.549 -6.564 1.00 0.00 H new ATOM 818 N GLN A 60 -0.243 -2.307 -4.744 1.00 0.00 N ATOM 819 CA GLN A 60 -1.673 -2.600 -4.450 1.00 0.00 C ATOM 820 C GLN A 60 -1.982 -2.209 -3.005 1.00 0.00 C ATOM 821 O GLN A 60 -3.128 -2.103 -2.612 1.00 0.00 O ATOM 822 CB GLN A 60 -1.932 -4.095 -4.646 1.00 0.00 C ATOM 823 CG GLN A 60 -1.196 -4.577 -5.898 1.00 0.00 C ATOM 824 CD GLN A 60 -0.049 -5.506 -5.491 1.00 0.00 C ATOM 825 OE1 GLN A 60 1.101 -5.226 -5.766 1.00 0.00 O ATOM 826 NE2 GLN A 60 -0.316 -6.606 -4.842 1.00 0.00 N ATOM 0 H GLN A 60 0.423 -2.992 -4.387 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.313 -2.030 -5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -1.591 -4.652 -3.773 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.002 -4.280 -4.745 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.886 -5.102 -6.559 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.807 -3.724 -6.455 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.282 -6.841 -4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.441 -7.231 -4.565 1.00 0.00 H new ATOM 835 N SER A 61 -0.970 -1.991 -2.209 1.00 0.00 N ATOM 836 CA SER A 61 -1.211 -1.604 -0.790 1.00 0.00 C ATOM 837 C SER A 61 -1.608 -0.127 -0.724 1.00 0.00 C ATOM 838 O SER A 61 -1.040 0.709 -1.400 1.00 0.00 O ATOM 839 CB SER A 61 0.065 -1.826 0.023 1.00 0.00 C ATOM 840 OG SER A 61 -0.137 -1.361 1.351 1.00 0.00 O ATOM 0 H SER A 61 0.011 -2.064 -2.480 1.00 0.00 H new ATOM 0 HA SER A 61 -2.015 -2.215 -0.378 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.325 -2.885 0.032 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.900 -1.297 -0.437 1.00 0.00 H new ATOM 0 HG SER A 61 0.245 -0.464 1.445 1.00 0.00 H new ATOM 846 N ALA A 62 -2.576 0.202 0.087 1.00 0.00 N ATOM 847 CA ALA A 62 -3.004 1.626 0.197 1.00 0.00 C ATOM 848 C ALA A 62 -2.201 2.311 1.301 1.00 0.00 C ATOM 849 O ALA A 62 -1.803 3.452 1.175 1.00 0.00 O ATOM 850 CB ALA A 62 -4.495 1.685 0.536 1.00 0.00 C ATOM 0 H ALA A 62 -3.089 -0.453 0.678 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.828 2.135 -0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.809 2.726 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.067 1.193 -0.251 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.673 1.178 1.484 1.00 0.00 H new ATOM 856 N ASP A 63 -1.953 1.624 2.381 1.00 0.00 N ATOM 857 CA ASP A 63 -1.168 2.237 3.487 1.00 0.00 C ATOM 858 C ASP A 63 0.289 1.798 3.367 1.00 0.00 C ATOM 859 O ASP A 63 0.672 1.141 2.420 1.00 0.00 O ATOM 860 CB ASP A 63 -1.729 1.777 4.833 1.00 0.00 C ATOM 861 CG ASP A 63 -3.225 2.090 4.898 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.563 3.260 4.972 1.00 0.00 O ATOM 863 OD2 ASP A 63 -4.007 1.155 4.874 1.00 0.00 O ATOM 0 H ASP A 63 -2.260 0.665 2.545 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.233 3.323 3.423 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.565 0.707 4.960 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.206 2.279 5.647 1.00 0.00 H new ATOM 868 N CYS A 64 1.108 2.152 4.316 1.00 0.00 N ATOM 869 CA CYS A 64 2.536 1.749 4.245 1.00 0.00 C ATOM 870 C CYS A 64 2.958 1.125 5.573 1.00 0.00 C ATOM 871 O CYS A 64 2.788 1.716 6.620 1.00 0.00 O ATOM 872 CB CYS A 64 3.396 2.974 3.935 1.00 0.00 C ATOM 873 SG CYS A 64 5.136 2.490 3.859 1.00 0.00 S ATOM 0 H CYS A 64 0.850 2.702 5.136 1.00 0.00 H new ATOM 0 HA CYS A 64 2.672 1.013 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.089 3.416 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.253 3.735 4.702 1.00 0.00 H new ATOM 878 N PRO A 65 3.487 -0.068 5.481 1.00 0.00 N ATOM 879 CA PRO A 65 3.934 -0.828 6.652 1.00 0.00 C ATOM 880 C PRO A 65 5.299 -0.328 7.135 1.00 0.00 C ATOM 881 O PRO A 65 5.728 0.759 6.798 1.00 0.00 O ATOM 882 CB PRO A 65 4.034 -2.258 6.125 1.00 0.00 C ATOM 883 CG PRO A 65 4.186 -2.164 4.592 1.00 0.00 C ATOM 884 CD PRO A 65 3.690 -0.772 4.193 1.00 0.00 C ATOM 0 HA PRO A 65 3.263 -0.734 7.506 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.887 -2.773 6.566 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.145 -2.830 6.390 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.225 -2.306 4.295 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.604 -2.941 4.096 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.418 -0.255 3.568 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.764 -0.829 3.621 1.00 0.00 H new ATOM 892 N ARG A 66 5.981 -1.114 7.923 1.00 0.00 N ATOM 893 CA ARG A 66 7.314 -0.685 8.431 1.00 0.00 C ATOM 894 C ARG A 66 8.416 -1.441 7.681 1.00 0.00 C ATOM 895 O ARG A 66 9.040 -0.915 6.782 1.00 0.00 O ATOM 896 CB ARG A 66 7.408 -0.993 9.928 1.00 0.00 C ATOM 897 CG ARG A 66 8.842 -0.765 10.411 1.00 0.00 C ATOM 898 CD ARG A 66 9.262 0.676 10.109 1.00 0.00 C ATOM 899 NE ARG A 66 10.256 1.127 11.124 1.00 0.00 N ATOM 900 CZ ARG A 66 11.532 0.950 10.910 1.00 0.00 C ATOM 901 NH1 ARG A 66 11.950 -0.133 10.316 1.00 0.00 N ATOM 902 NH2 ARG A 66 12.390 1.858 11.290 1.00 0.00 N ATOM 0 H ARG A 66 5.672 -2.034 8.237 1.00 0.00 H new ATOM 0 HA ARG A 66 7.439 0.386 8.271 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.721 -0.356 10.484 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.110 -2.024 10.117 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.911 -0.958 11.482 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.518 -1.463 9.917 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.693 0.739 9.110 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.390 1.330 10.122 1.00 0.00 H new ATOM 0 HE ARG A 66 9.940 1.573 11.985 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.280 -0.842 10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.947 -0.271 10.149 1.00 0.00 H new ATOM 0 HH21 ARG A 66 12.064 2.706 11.754 1.00 0.00 H new ATOM 0 HH22 ARG A 66 13.387 1.720 11.123 1.00 0.00 H new