USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 431 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= 1.21 K(o=1.2,f=-6.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.269 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= 0.13 (180deg=-0.73) USER MOD Single : A 26 GLN : amide:sc= 0.55 K(o=0.55,f=-3.7!) USER MOD Single : A 35 GLN : amide:sc= -0.382 K(o=-0.38,f=-2.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -103:sc= 0.466 USER MOD Single : A 43 LYS NZ :NH3+ -155:sc= -0.086 (180deg=-0.645) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 100:sc= -0.318 USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 61 SER OG : rot 180:sc= 0.897 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.338 USER MOD Single : A 68 HIS : no HE2:sc= -0.0794 K(o=-0.079,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -20.636 0.979 3.427 1.00 1.00 N ATOM 32 CA GLU A 3 -19.438 0.836 4.237 1.00 1.00 C ATOM 33 C GLU A 3 -18.352 0.098 3.452 1.00 1.00 C ATOM 34 O GLU A 3 -18.631 -0.895 2.782 1.00 1.00 O ATOM 35 CB GLU A 3 -19.748 0.118 5.551 1.00 1.00 C ATOM 36 CG GLU A 3 -20.826 -0.949 5.352 1.00 1.00 C ATOM 37 CD GLU A 3 -21.109 -1.693 6.659 1.00 1.00 C ATOM 38 OE1 GLU A 3 -20.237 -2.417 7.162 1.00 1.00 O ATOM 39 OE2 GLU A 3 -22.284 -1.497 7.155 1.00 1.00 O ATOM 0 HA GLU A 3 -19.068 1.831 4.483 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.841 -0.345 5.939 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -20.081 0.842 6.295 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -21.742 -0.482 4.989 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -20.505 -1.657 4.588 1.00 1.00 H new ATOM 46 N CYS A 4 -17.135 0.612 3.562 1.00 1.00 N ATOM 47 CA CYS A 4 -16.026 0.080 2.788 1.00 1.00 C ATOM 48 C CYS A 4 -14.813 -0.047 3.713 1.00 1.00 C ATOM 49 O CYS A 4 -14.555 0.838 4.528 1.00 1.00 O ATOM 50 CB CYS A 4 -15.721 0.947 1.564 1.00 1.00 C ATOM 51 SG CYS A 4 -17.102 1.101 0.373 1.00 1.00 S ATOM 0 H CYS A 4 -16.893 1.391 4.175 1.00 1.00 H new ATOM 0 HA CYS A 4 -16.290 -0.903 2.398 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -15.439 1.944 1.903 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.857 0.530 1.046 1.00 1.00 H new ATOM 56 N ASP A 5 -14.101 -1.153 3.556 1.00 1.00 N ATOM 57 CA ASP A 5 -12.775 -1.278 4.134 1.00 1.00 C ATOM 58 C ASP A 5 -11.760 -0.578 3.226 1.00 1.00 C ATOM 59 O ASP A 5 -10.703 -0.150 3.687 1.00 1.00 O ATOM 60 CB ASP A 5 -12.364 -2.747 4.258 1.00 1.00 C ATOM 61 CG ASP A 5 -12.944 -3.481 5.467 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.634 -2.745 6.271 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.746 -4.693 5.634 1.00 1.00 O ATOM 0 H ASP A 5 -14.418 -1.971 3.036 1.00 1.00 H new ATOM 0 HA ASP A 5 -12.795 -0.824 5.125 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.669 -3.272 3.353 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -11.276 -2.801 4.306 1.00 1.00 H new ATOM 68 N CYS A 6 -12.117 -0.485 1.954 1.00 1.00 N ATOM 69 CA CYS A 6 -11.233 0.116 0.971 1.00 1.00 C ATOM 70 C CYS A 6 -11.799 1.486 0.591 1.00 1.00 C ATOM 71 O CYS A 6 -12.886 1.857 1.031 1.00 1.00 O ATOM 72 CB CYS A 6 -11.050 -0.785 -0.252 1.00 1.00 C ATOM 73 SG CYS A 6 -10.450 -2.473 0.122 1.00 1.00 S ATOM 0 H CYS A 6 -13.007 -0.816 1.581 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.239 0.240 1.400 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.003 -0.861 -0.776 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.348 -0.308 -0.936 1.00 1.00 H new ATOM 78 N SER A 7 -11.036 2.202 -0.223 1.00 1.00 N ATOM 79 CA SER A 7 -11.473 3.497 -0.714 1.00 1.00 C ATOM 80 C SER A 7 -12.180 3.336 -2.061 1.00 1.00 C ATOM 81 O SER A 7 -12.825 4.264 -2.544 1.00 1.00 O ATOM 82 CB SER A 7 -10.294 4.463 -0.845 1.00 1.00 C ATOM 83 OG SER A 7 -9.658 4.703 0.407 1.00 1.00 O ATOM 0 H SER A 7 -10.117 1.909 -0.555 1.00 1.00 H new ATOM 0 HA SER A 7 -12.173 3.917 0.008 1.00 1.00 H new ATOM 0 HB2 SER A 7 -9.568 4.055 -1.548 1.00 1.00 H new ATOM 0 HB3 SER A 7 -10.644 5.408 -1.261 1.00 1.00 H new ATOM 0 HG SER A 7 -8.910 5.323 0.280 1.00 1.00 H new ATOM 89 N SER A 8 -12.033 2.148 -2.632 1.00 1.00 N ATOM 90 CA SER A 8 -12.471 1.915 -3.997 1.00 1.00 C ATOM 91 C SER A 8 -13.020 0.493 -4.134 1.00 1.00 C ATOM 92 O SER A 8 -12.536 -0.430 -3.481 1.00 1.00 O ATOM 93 CB SER A 8 -11.327 2.139 -4.988 1.00 1.00 C ATOM 94 OG SER A 8 -10.765 3.443 -4.867 1.00 1.00 O ATOM 0 H SER A 8 -11.617 1.338 -2.173 1.00 1.00 H new ATOM 0 HA SER A 8 -13.262 2.628 -4.229 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.551 1.392 -4.821 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.694 1.995 -6.004 1.00 1.00 H new ATOM 0 HG SER A 8 -10.037 3.547 -5.515 1.00 1.00 H new ATOM 100 N PRO A 9 -14.052 0.358 -5.010 1.00 1.00 N ATOM 101 CA PRO A 9 -14.511 -0.956 -5.428 1.00 1.00 C ATOM 102 C PRO A 9 -13.537 -1.585 -6.425 1.00 1.00 C ATOM 103 O PRO A 9 -13.529 -2.802 -6.608 1.00 1.00 O ATOM 104 CB PRO A 9 -15.892 -0.720 -6.017 1.00 1.00 C ATOM 105 CG PRO A 9 -15.965 0.765 -6.331 1.00 1.00 C ATOM 106 CD PRO A 9 -14.806 1.447 -5.624 1.00 1.00 C ATOM 0 HA PRO A 9 -14.559 -1.667 -4.603 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.040 -1.317 -6.917 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.671 -1.009 -5.312 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.907 0.931 -7.407 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.915 1.180 -5.995 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -14.190 2.009 -6.326 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -15.161 2.154 -4.875 1.00 1.00 H new ATOM 114 N GLU A 10 -12.737 -0.729 -7.045 1.00 1.00 N ATOM 115 CA GLU A 10 -11.710 -1.193 -7.962 1.00 1.00 C ATOM 116 C GLU A 10 -10.555 -1.831 -7.187 1.00 1.00 C ATOM 117 O GLU A 10 -9.747 -2.560 -7.759 1.00 1.00 O ATOM 118 CB GLU A 10 -11.210 -0.049 -8.848 1.00 1.00 C ATOM 119 CG GLU A 10 -12.179 0.214 -10.001 1.00 1.00 C ATOM 120 CD GLU A 10 -13.497 0.798 -9.487 1.00 1.00 C ATOM 121 OE1 GLU A 10 -13.422 2.009 -9.048 1.00 1.00 O ATOM 122 OE2 GLU A 10 -14.531 0.113 -9.514 1.00 1.00 O ATOM 0 H GLU A 10 -12.780 0.284 -6.930 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.146 -1.950 -8.613 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.096 0.855 -8.250 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.225 -0.295 -9.245 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -11.725 0.903 -10.713 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -12.373 -0.715 -10.537 1.00 1.00 H new ATOM 129 N ASN A 11 -10.515 -1.534 -5.896 1.00 1.00 N ATOM 130 CA ASN A 11 -9.512 -2.121 -5.024 1.00 1.00 C ATOM 131 C ASN A 11 -9.666 -3.644 -5.028 1.00 1.00 C ATOM 132 O ASN A 11 -10.739 -4.163 -4.724 1.00 1.00 O ATOM 133 CB ASN A 11 -9.680 -1.632 -3.585 1.00 1.00 C ATOM 134 CG ASN A 11 -8.412 -1.887 -2.768 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.028 -3.015 -2.504 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.784 -0.779 -2.381 1.00 1.00 N ATOM 0 H ASN A 11 -11.161 -0.895 -5.433 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.530 -1.825 -5.393 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.910 -0.566 -3.584 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.525 -2.141 -3.120 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.928 -0.844 -1.830 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.159 0.135 -2.636 1.00 1.00 H new ATOM 143 N PRO A 12 -8.550 -4.333 -5.384 1.00 1.00 N ATOM 144 CA PRO A 12 -8.601 -5.765 -5.630 1.00 1.00 C ATOM 145 C PRO A 12 -8.705 -6.542 -4.317 1.00 1.00 C ATOM 146 O PRO A 12 -8.940 -7.750 -4.324 1.00 1.00 O ATOM 147 CB PRO A 12 -7.332 -6.076 -6.406 1.00 1.00 C ATOM 148 CG PRO A 12 -6.397 -4.903 -6.164 1.00 1.00 C ATOM 149 CD PRO A 12 -7.214 -3.771 -5.562 1.00 1.00 C ATOM 0 HA PRO A 12 -9.482 -6.064 -6.198 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -6.884 -7.009 -6.064 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -7.543 -6.194 -7.469 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -5.590 -5.191 -5.490 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -5.934 -4.585 -7.098 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -6.793 -3.441 -4.612 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.234 -2.903 -6.221 1.00 1.00 H new ATOM 157 N CYS A 13 -8.526 -5.819 -3.222 1.00 1.00 N ATOM 158 CA CYS A 13 -8.666 -6.411 -1.902 1.00 1.00 C ATOM 159 C CYS A 13 -10.156 -6.483 -1.563 1.00 1.00 C ATOM 160 O CYS A 13 -10.587 -7.369 -0.827 1.00 1.00 O ATOM 161 CB CYS A 13 -7.877 -5.634 -0.846 1.00 1.00 C ATOM 162 SG CYS A 13 -6.105 -5.392 -1.236 1.00 1.00 S ATOM 0 H CYS A 13 -8.285 -4.828 -3.221 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.246 -7.417 -1.906 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.342 -4.657 -0.711 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.957 -6.159 0.106 1.00 1.00 H new ATOM 167 N CYS A 14 -10.902 -5.538 -2.116 1.00 1.00 N ATOM 168 CA CYS A 14 -12.309 -5.403 -1.781 1.00 1.00 C ATOM 169 C CYS A 14 -13.135 -5.814 -3.003 1.00 1.00 C ATOM 170 O CYS A 14 -12.966 -5.256 -4.086 1.00 1.00 O ATOM 171 CB CYS A 14 -12.647 -3.987 -1.314 1.00 1.00 C ATOM 172 SG CYS A 14 -12.091 -3.586 0.383 1.00 1.00 S ATOM 0 H CYS A 14 -10.558 -4.858 -2.794 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.550 -6.057 -0.943 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.199 -3.274 -2.006 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.727 -3.849 -1.370 1.00 1.00 H new ATOM 177 N ASP A 15 -14.009 -6.785 -2.787 1.00 1.00 N ATOM 178 CA ASP A 15 -15.033 -7.102 -3.768 1.00 1.00 C ATOM 179 C ASP A 15 -15.907 -5.869 -4.004 1.00 1.00 C ATOM 180 O ASP A 15 -16.151 -5.092 -3.083 1.00 1.00 O ATOM 181 CB ASP A 15 -15.936 -8.235 -3.277 1.00 1.00 C ATOM 182 CG ASP A 15 -16.858 -8.835 -4.340 1.00 1.00 C ATOM 183 OD1 ASP A 15 -17.868 -8.226 -4.725 1.00 1.00 O ATOM 184 OD2 ASP A 15 -16.500 -9.992 -4.783 1.00 1.00 O ATOM 0 H ASP A 15 -14.030 -7.363 -1.947 1.00 1.00 H new ATOM 0 HA ASP A 15 -14.534 -7.411 -4.687 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -15.309 -9.029 -2.872 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -16.548 -7.862 -2.456 1.00 1.00 H new ATOM 189 N ALA A 16 -16.356 -5.729 -5.243 1.00 1.00 N ATOM 190 CA ALA A 16 -17.057 -4.524 -5.652 1.00 1.00 C ATOM 191 C ALA A 16 -18.394 -4.440 -4.911 1.00 1.00 C ATOM 192 O ALA A 16 -18.870 -3.348 -4.604 1.00 1.00 O ATOM 193 CB ALA A 16 -17.233 -4.527 -7.173 1.00 1.00 C ATOM 0 H ALA A 16 -16.248 -6.430 -5.976 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.479 -3.637 -5.392 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -17.759 -3.623 -7.480 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.255 -4.558 -7.652 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -17.811 -5.402 -7.471 1.00 1.00 H new ATOM 199 N ALA A 17 -18.960 -5.608 -4.645 1.00 1.00 N ATOM 200 CA ALA A 17 -20.308 -5.679 -4.107 1.00 1.00 C ATOM 201 C ALA A 17 -20.289 -5.257 -2.636 1.00 1.00 C ATOM 202 O ALA A 17 -21.046 -4.376 -2.230 1.00 1.00 O ATOM 203 CB ALA A 17 -20.860 -7.094 -4.301 1.00 1.00 C ATOM 0 H ALA A 17 -18.510 -6.512 -4.792 1.00 1.00 H new ATOM 0 HA ALA A 17 -20.970 -4.994 -4.637 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -21.871 -7.149 -3.898 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -20.880 -7.334 -5.364 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.222 -7.808 -3.779 1.00 1.00 H new ATOM 209 N THR A 18 -19.416 -5.905 -1.879 1.00 1.00 N ATOM 210 CA THR A 18 -19.397 -5.722 -0.438 1.00 1.00 C ATOM 211 C THR A 18 -18.525 -4.522 -0.064 1.00 1.00 C ATOM 212 O THR A 18 -18.738 -3.893 0.971 1.00 1.00 O ATOM 213 CB THR A 18 -18.931 -7.033 0.198 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.678 -7.297 -0.429 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.806 -8.223 -0.203 1.00 1.00 C ATOM 0 H THR A 18 -18.717 -6.557 -2.236 1.00 1.00 H new ATOM 0 HA THR A 18 -20.391 -5.493 -0.055 1.00 1.00 H new ATOM 0 HB THR A 18 -18.933 -6.930 1.283 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.303 -8.130 -0.074 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.431 -9.128 0.276 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.833 -8.043 0.115 1.00 1.00 H new ATOM 0 HG23 THR A 18 -19.778 -8.347 -1.286 1.00 1.00 H new ATOM 223 N CYS A 19 -17.560 -4.241 -0.927 1.00 1.00 N ATOM 224 CA CYS A 19 -16.651 -3.131 -0.698 1.00 1.00 C ATOM 225 C CYS A 19 -15.748 -3.485 0.485 1.00 1.00 C ATOM 226 O CYS A 19 -15.202 -2.600 1.141 1.00 1.00 O ATOM 227 CB CYS A 19 -17.406 -1.820 -0.467 1.00 1.00 C ATOM 228 SG CYS A 19 -16.526 -0.317 -1.033 1.00 1.00 S ATOM 0 H CYS A 19 -17.388 -4.763 -1.786 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.039 -2.970 -1.586 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.367 -1.876 -0.978 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.617 -1.721 0.598 1.00 1.00 H new ATOM 233 N LYS A 20 -15.619 -4.782 0.722 1.00 1.00 N ATOM 234 CA LYS A 20 -15.026 -5.262 1.959 1.00 1.00 C ATOM 235 C LYS A 20 -13.998 -6.348 1.639 1.00 1.00 C ATOM 236 O LYS A 20 -14.090 -7.010 0.606 1.00 1.00 O ATOM 237 CB LYS A 20 -16.115 -5.714 2.934 1.00 1.00 C ATOM 238 CG LYS A 20 -15.913 -5.079 4.312 1.00 1.00 C ATOM 239 CD LYS A 20 -16.443 -3.644 4.338 1.00 1.00 C ATOM 240 CE LYS A 20 -17.904 -3.607 4.790 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.783 -4.188 3.751 1.00 1.00 N ATOM 0 H LYS A 20 -15.915 -5.516 0.078 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.492 -4.457 2.464 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.095 -5.440 2.543 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.100 -6.800 3.024 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -16.425 -5.673 5.069 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.853 -5.084 4.567 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.835 -3.040 5.012 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.354 -3.202 3.346 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.017 -4.161 5.722 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.202 -2.578 4.993 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.749 -3.822 3.870 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.427 -3.927 2.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.791 -5.224 3.843 1.00 1.00 H new ATOM 254 N LEU A 21 -13.042 -6.498 2.544 1.00 1.00 N ATOM 255 CA LEU A 21 -11.844 -7.267 2.248 1.00 1.00 C ATOM 256 C LEU A 21 -12.235 -8.716 1.951 1.00 1.00 C ATOM 257 O LEU A 21 -12.907 -9.359 2.756 1.00 1.00 O ATOM 258 CB LEU A 21 -10.823 -7.124 3.378 1.00 1.00 C ATOM 259 CG LEU A 21 -10.304 -5.708 3.637 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.716 -5.589 5.045 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.301 -5.287 2.560 1.00 1.00 C ATOM 0 H LEU A 21 -13.072 -6.100 3.483 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.353 -6.880 1.356 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.273 -7.499 4.297 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -9.971 -7.767 3.155 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.147 -5.019 3.580 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.354 -4.573 5.204 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.486 -5.819 5.781 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.888 -6.290 5.154 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.947 -4.277 2.767 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.456 -5.975 2.561 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.785 -5.309 1.584 1.00 1.00 H new ATOM 273 N ARG A 22 -11.796 -9.189 0.793 1.00 1.00 N ATOM 274 CA ARG A 22 -12.238 -10.480 0.296 1.00 1.00 C ATOM 275 C ARG A 22 -11.644 -11.607 1.145 1.00 1.00 C ATOM 276 O ARG A 22 -12.377 -12.428 1.693 1.00 1.00 O ATOM 277 CB ARG A 22 -11.825 -10.679 -1.164 1.00 1.00 C ATOM 278 CG ARG A 22 -13.049 -10.713 -2.080 1.00 1.00 C ATOM 279 CD ARG A 22 -12.635 -10.644 -3.551 1.00 1.00 C ATOM 280 NE ARG A 22 -12.305 -9.250 -3.920 1.00 1.00 N ATOM 281 CZ ARG A 22 -11.961 -8.857 -5.164 1.00 1.00 C ATOM 282 NH1 ARG A 22 -11.833 -9.762 -6.157 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.751 -7.574 -5.395 1.00 1.00 N ATOM 0 H ARG A 22 -11.139 -8.700 0.185 1.00 1.00 H new ATOM 0 HA ARG A 22 -13.326 -10.506 0.361 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -11.159 -9.872 -1.471 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -11.266 -11.609 -1.264 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -13.617 -11.626 -1.901 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -13.707 -9.877 -1.844 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -11.773 -11.288 -3.725 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.443 -11.014 -4.182 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.340 -8.541 -3.188 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -11.997 -10.751 -5.970 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -11.573 -9.457 -7.095 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -11.850 -6.897 -4.639 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -11.490 -7.260 -6.330 1.00 1.00 H new ATOM 296 N PRO A 23 -10.287 -11.610 1.228 1.00 1.00 N ATOM 297 CA PRO A 23 -9.590 -12.582 2.052 1.00 1.00 C ATOM 298 C PRO A 23 -9.715 -12.234 3.537 1.00 1.00 C ATOM 299 O PRO A 23 -10.436 -11.307 3.902 1.00 1.00 O ATOM 300 CB PRO A 23 -8.154 -12.562 1.556 1.00 1.00 C ATOM 301 CG PRO A 23 -7.994 -11.255 0.796 1.00 1.00 C ATOM 302 CD PRO A 23 -9.383 -10.691 0.543 1.00 1.00 C ATOM 0 HA PRO A 23 -10.012 -13.583 1.968 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.452 -12.618 2.388 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -7.952 -13.417 0.910 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.394 -10.550 1.371 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -7.472 -11.423 -0.146 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.476 -9.678 0.935 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -9.602 -10.642 -0.524 1.00 1.00 H new ATOM 310 N GLY A 24 -9.002 -12.997 4.353 1.00 1.00 N ATOM 311 CA GLY A 24 -8.653 -12.542 5.687 1.00 1.00 C ATOM 312 C GLY A 24 -7.561 -11.470 5.633 1.00 1.00 C ATOM 313 O GLY A 24 -6.464 -11.670 6.152 1.00 1.00 O ATOM 0 H GLY A 24 -8.657 -13.927 4.115 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -9.538 -12.140 6.181 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -8.310 -13.386 6.285 1.00 1.00 H new ATOM 317 N ALA A 25 -7.900 -10.357 5.001 1.00 1.00 N ATOM 318 CA ALA A 25 -6.919 -9.317 4.737 1.00 1.00 C ATOM 319 C ALA A 25 -7.002 -8.255 5.836 1.00 1.00 C ATOM 320 O ALA A 25 -7.959 -8.228 6.607 1.00 1.00 O ATOM 321 CB ALA A 25 -7.155 -8.734 3.343 1.00 1.00 C ATOM 0 H ALA A 25 -8.840 -10.152 4.664 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.910 -9.728 4.751 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.419 -7.954 3.145 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.057 -9.523 2.597 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.157 -8.309 3.291 1.00 1.00 H new ATOM 327 N GLN A 26 -5.984 -7.407 5.871 1.00 1.00 N ATOM 328 CA GLN A 26 -5.892 -6.393 6.909 1.00 1.00 C ATOM 329 C GLN A 26 -6.387 -5.046 6.380 1.00 1.00 C ATOM 330 O GLN A 26 -7.258 -4.420 6.982 1.00 1.00 O ATOM 331 CB GLN A 26 -4.461 -6.282 7.440 1.00 1.00 C ATOM 332 CG GLN A 26 -3.990 -7.612 8.031 1.00 1.00 C ATOM 333 CD GLN A 26 -2.547 -7.511 8.527 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.594 -7.645 7.776 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.438 -7.269 9.831 1.00 1.00 N ATOM 0 H GLN A 26 -5.217 -7.401 5.199 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.531 -6.691 7.740 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.792 -5.982 6.633 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.411 -5.504 8.202 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.642 -7.899 8.856 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.065 -8.396 7.277 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.277 -7.168 10.403 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.516 -7.185 10.259 1.00 1.00 H new ATOM 344 N CYS A 27 -5.810 -4.638 5.258 1.00 1.00 N ATOM 345 CA CYS A 27 -6.131 -3.346 4.679 1.00 1.00 C ATOM 346 C CYS A 27 -6.306 -3.527 3.170 1.00 1.00 C ATOM 347 O CYS A 27 -5.970 -4.576 2.624 1.00 1.00 O ATOM 348 CB CYS A 27 -5.067 -2.297 5.008 1.00 1.00 C ATOM 349 SG CYS A 27 -3.352 -2.790 4.602 1.00 1.00 S ATOM 0 H CYS A 27 -5.122 -5.180 4.735 1.00 1.00 H new ATOM 0 HA CYS A 27 -7.060 -2.972 5.110 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.303 -1.379 4.470 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -5.121 -2.066 6.072 1.00 1.00 H new ATOM 354 N GLY A 28 -6.832 -2.487 2.538 1.00 1.00 N ATOM 355 CA GLY A 28 -6.818 -2.408 1.087 1.00 1.00 C ATOM 356 C GLY A 28 -6.009 -1.201 0.612 1.00 1.00 C ATOM 357 O GLY A 28 -5.649 -1.112 -0.561 1.00 1.00 O ATOM 0 H GLY A 28 -7.270 -1.693 3.004 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.391 -3.322 0.674 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.839 -2.336 0.713 1.00 1.00 H new ATOM 361 N GLU A 29 -5.745 -0.300 1.547 1.00 1.00 N ATOM 362 CA GLU A 29 -5.249 1.020 1.197 1.00 1.00 C ATOM 363 C GLU A 29 -4.133 1.440 2.154 1.00 1.00 C ATOM 364 O GLU A 29 -4.071 0.966 3.288 1.00 1.00 O ATOM 365 CB GLU A 29 -6.383 2.048 1.192 1.00 1.00 C ATOM 366 CG GLU A 29 -7.239 1.914 -0.069 1.00 1.00 C ATOM 367 CD GLU A 29 -6.435 2.279 -1.319 1.00 1.00 C ATOM 368 OE1 GLU A 29 -5.496 3.143 -1.131 1.00 1.00 O ATOM 369 OE2 GLU A 29 -6.709 1.752 -2.408 1.00 1.00 O ATOM 0 H GLU A 29 -5.865 -0.459 2.547 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.838 0.976 0.189 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -7.007 1.911 2.075 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.967 3.054 1.248 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -7.608 0.892 -0.155 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -8.112 2.563 0.009 1.00 1.00 H new ATOM 376 N GLY A 30 -3.278 2.326 1.665 1.00 1.00 N ATOM 377 CA GLY A 30 -2.130 2.766 2.440 1.00 1.00 C ATOM 378 C GLY A 30 -0.821 2.393 1.740 1.00 1.00 C ATOM 379 O GLY A 30 -0.770 1.422 0.987 1.00 1.00 O ATOM 0 H GLY A 30 -3.357 2.751 0.741 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.175 3.846 2.583 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.159 2.312 3.430 1.00 1.00 H new ATOM 383 N LEU A 31 0.205 3.185 2.013 1.00 1.00 N ATOM 384 CA LEU A 31 1.474 3.032 1.323 1.00 1.00 C ATOM 385 C LEU A 31 2.120 1.708 1.740 1.00 1.00 C ATOM 386 O LEU A 31 2.833 1.087 0.954 1.00 1.00 O ATOM 387 CB LEU A 31 2.366 4.252 1.561 1.00 1.00 C ATOM 388 CG LEU A 31 2.109 5.457 0.654 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.630 5.200 -0.760 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.628 5.841 0.658 1.00 1.00 C ATOM 0 H LEU A 31 0.183 3.935 2.703 1.00 1.00 H new ATOM 0 HA LEU A 31 1.317 2.987 0.245 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.245 4.569 2.597 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.405 3.947 1.441 1.00 1.00 H new ATOM 0 HG LEU A 31 2.663 6.307 1.052 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.435 6.072 -1.384 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.703 5.013 -0.724 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.124 4.331 -1.182 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.473 6.700 0.005 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.033 5.001 0.299 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.321 6.096 1.672 1.00 1.00 H new ATOM 402 N CYS A 32 1.845 1.316 2.975 1.00 1.00 N ATOM 403 CA CYS A 32 2.491 0.149 3.551 1.00 1.00 C ATOM 404 C CYS A 32 1.525 -1.033 3.451 1.00 1.00 C ATOM 405 O CYS A 32 1.767 -2.088 4.037 1.00 1.00 O ATOM 406 CB CYS A 32 2.937 0.403 4.992 1.00 1.00 C ATOM 407 SG CYS A 32 3.881 -0.966 5.755 1.00 1.00 S ATOM 0 H CYS A 32 1.183 1.786 3.593 1.00 1.00 H new ATOM 0 HA CYS A 32 3.400 -0.079 2.995 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.549 1.305 5.015 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.055 0.601 5.601 1.00 1.00 H new ATOM 412 N CYS A 33 0.452 -0.818 2.706 1.00 1.00 N ATOM 413 CA CYS A 33 -0.544 -1.858 2.510 1.00 1.00 C ATOM 414 C CYS A 33 -0.165 -2.656 1.262 1.00 1.00 C ATOM 415 O CYS A 33 -0.389 -2.204 0.140 1.00 1.00 O ATOM 416 CB CYS A 33 -1.957 -1.277 2.409 1.00 1.00 C ATOM 417 SG CYS A 33 -3.304 -2.505 2.559 1.00 1.00 S ATOM 0 H CYS A 33 0.250 0.061 2.230 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.556 -2.521 3.375 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.082 -0.525 3.188 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.056 -0.765 1.452 1.00 1.00 H new ATOM 422 N GLU A 34 0.401 -3.831 1.499 1.00 1.00 N ATOM 423 CA GLU A 34 0.859 -4.675 0.408 1.00 1.00 C ATOM 424 C GLU A 34 0.313 -6.094 0.569 1.00 1.00 C ATOM 425 O GLU A 34 0.306 -6.639 1.672 1.00 1.00 O ATOM 426 CB GLU A 34 2.387 -4.681 0.324 1.00 1.00 C ATOM 427 CG GLU A 34 2.865 -4.145 -1.026 1.00 1.00 C ATOM 428 CD GLU A 34 2.682 -5.192 -2.128 1.00 1.00 C ATOM 429 OE1 GLU A 34 1.513 -5.212 -2.672 1.00 1.00 O ATOM 430 OE2 GLU A 34 3.622 -5.941 -2.434 1.00 1.00 O ATOM 0 H GLU A 34 0.553 -4.218 2.430 1.00 1.00 H new ATOM 0 HA GLU A 34 0.478 -4.265 -0.527 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.801 -4.072 1.128 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.759 -5.696 0.468 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.309 -3.243 -1.281 1.00 1.00 H new ATOM 0 HG3 GLU A 34 3.916 -3.863 -0.958 1.00 1.00 H new ATOM 437 N GLN A 35 -0.133 -6.653 -0.546 1.00 1.00 N ATOM 438 CA GLN A 35 -0.933 -7.865 -0.509 1.00 1.00 C ATOM 439 C GLN A 35 -2.064 -7.723 0.512 1.00 1.00 C ATOM 440 O GLN A 35 -2.423 -8.688 1.184 1.00 1.00 O ATOM 441 CB GLN A 35 -0.064 -9.086 -0.199 1.00 1.00 C ATOM 442 CG GLN A 35 0.648 -9.586 -1.457 1.00 1.00 C ATOM 443 CD GLN A 35 1.577 -8.510 -2.024 1.00 1.00 C ATOM 444 OE1 GLN A 35 1.247 -7.800 -2.960 1.00 1.00 O ATOM 445 NE2 GLN A 35 2.753 -8.431 -1.408 1.00 1.00 N ATOM 0 H GLN A 35 0.045 -6.288 -1.482 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.376 -8.016 -1.494 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.673 -8.829 0.562 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.683 -9.882 0.213 1.00 1.00 H new ATOM 0 HG2 GLN A 35 1.223 -10.482 -1.222 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.089 -9.868 -2.209 1.00 1.00 H new ATOM 0 HE21 GLN A 35 2.964 -9.056 -0.630 1.00 1.00 H new ATOM 0 HE22 GLN A 35 3.443 -7.745 -1.713 1.00 1.00 H new ATOM 454 N CYS A 36 -2.594 -6.512 0.595 1.00 1.00 N ATOM 455 CA CYS A 36 -3.770 -6.264 1.412 1.00 1.00 C ATOM 456 C CYS A 36 -3.391 -6.488 2.878 1.00 1.00 C ATOM 457 O CYS A 36 -4.257 -6.746 3.712 1.00 1.00 O ATOM 458 CB CYS A 36 -4.950 -7.140 0.987 1.00 1.00 C ATOM 459 SG CYS A 36 -5.258 -7.189 -0.817 1.00 1.00 S ATOM 0 H CYS A 36 -2.231 -5.691 0.110 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.100 -5.234 1.276 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.775 -8.157 1.339 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.850 -6.780 1.486 1.00 1.00 H new ATOM 464 N LYS A 37 -2.099 -6.379 3.145 1.00 1.00 N ATOM 465 CA LYS A 37 -1.583 -6.664 4.473 1.00 1.00 C ATOM 466 C LYS A 37 -0.588 -5.572 4.874 1.00 1.00 C ATOM 467 O LYS A 37 -0.100 -4.831 4.024 1.00 1.00 O ATOM 468 CB LYS A 37 -1.001 -8.077 4.531 1.00 1.00 C ATOM 469 CG LYS A 37 -2.112 -9.128 4.556 1.00 1.00 C ATOM 470 CD LYS A 37 -1.532 -10.538 4.676 1.00 1.00 C ATOM 471 CE LYS A 37 -1.013 -11.035 3.326 1.00 1.00 C ATOM 472 NZ LYS A 37 -0.499 -12.417 3.445 1.00 1.00 N ATOM 0 H LYS A 37 -1.393 -6.097 2.465 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.389 -6.647 5.206 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.357 -8.244 3.668 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.377 -8.181 5.419 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.782 -8.934 5.394 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.709 -9.053 3.647 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -0.721 -10.541 5.404 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -2.297 -11.219 5.048 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -1.814 -11.001 2.587 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -0.222 -10.376 2.969 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.151 -12.739 2.519 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 0.279 -12.440 4.135 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.264 -13.045 3.765 1.00 1.00 H new ATOM 485 N PHE A 38 -0.319 -5.508 6.170 1.00 1.00 N ATOM 486 CA PHE A 38 0.593 -4.507 6.696 1.00 1.00 C ATOM 487 C PHE A 38 2.049 -4.936 6.504 1.00 1.00 C ATOM 488 O PHE A 38 2.594 -5.681 7.318 1.00 1.00 O ATOM 489 CB PHE A 38 0.304 -4.382 8.194 1.00 1.00 C ATOM 490 CG PHE A 38 -0.960 -3.584 8.519 1.00 1.00 C ATOM 491 CD1 PHE A 38 -2.119 -3.847 7.857 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.925 -2.613 9.469 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.293 -3.106 8.160 1.00 1.00 C ATOM 494 CE2 PHE A 38 -2.098 -1.872 9.772 1.00 1.00 C ATOM 495 CZ PHE A 38 -3.258 -2.134 9.110 1.00 1.00 C ATOM 0 H PHE A 38 -0.717 -6.133 6.871 1.00 1.00 H new ATOM 0 HA PHE A 38 0.449 -3.562 6.173 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.210 -5.381 8.620 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.156 -3.907 8.680 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.147 -4.618 7.102 1.00 1.00 H new ATOM 0 HD2 PHE A 38 -0.004 -2.405 9.994 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.214 -3.315 7.635 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -2.070 -1.101 10.528 1.00 1.00 H new ATOM 0 HZ PHE A 38 -4.150 -1.570 9.339 1.00 1.00 H new ATOM 505 N SER A 39 2.638 -4.450 5.422 1.00 1.00 N ATOM 506 CA SER A 39 3.909 -4.981 4.959 1.00 1.00 C ATOM 507 C SER A 39 4.972 -4.815 6.046 1.00 1.00 C ATOM 508 O SER A 39 4.829 -3.979 6.937 1.00 1.00 O ATOM 509 CB SER A 39 4.357 -4.290 3.669 1.00 1.00 C ATOM 510 OG SER A 39 5.777 -4.223 3.564 1.00 1.00 O ATOM 0 H SER A 39 2.259 -3.694 4.852 1.00 1.00 H new ATOM 0 HA SER A 39 3.779 -6.042 4.745 1.00 1.00 H new ATOM 0 HB2 SER A 39 3.955 -4.829 2.811 1.00 1.00 H new ATOM 0 HB3 SER A 39 3.943 -3.282 3.635 1.00 1.00 H new ATOM 0 HG SER A 39 6.079 -3.318 3.786 1.00 1.00 H new ATOM 516 N ARG A 40 6.015 -5.626 5.937 1.00 1.00 N ATOM 517 CA ARG A 40 6.908 -5.851 7.060 1.00 1.00 C ATOM 518 C ARG A 40 7.840 -4.651 7.248 1.00 1.00 C ATOM 519 O ARG A 40 8.132 -3.934 6.294 1.00 1.00 O ATOM 520 CB ARG A 40 7.747 -7.112 6.852 1.00 1.00 C ATOM 521 CG ARG A 40 8.819 -6.888 5.783 1.00 1.00 C ATOM 522 CD ARG A 40 9.495 -8.205 5.397 1.00 1.00 C ATOM 523 NE ARG A 40 8.521 -9.097 4.728 1.00 1.00 N ATOM 524 CZ ARG A 40 8.061 -10.249 5.258 1.00 1.00 C ATOM 525 NH1 ARG A 40 8.175 -10.489 6.582 1.00 1.00 N ATOM 526 NH2 ARG A 40 7.497 -11.139 4.463 1.00 1.00 N ATOM 0 H ARG A 40 6.261 -6.135 5.088 1.00 1.00 H new ATOM 0 HA ARG A 40 6.293 -5.980 7.951 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.220 -7.398 7.792 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.101 -7.938 6.556 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.368 -6.435 4.900 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.567 -6.187 6.154 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.337 -8.010 4.733 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.896 -8.692 6.286 1.00 1.00 H new ATOM 0 HE ARG A 40 8.176 -8.823 3.808 1.00 1.00 H new ATOM 0 HH11 ARG A 40 8.612 -9.796 7.190 1.00 1.00 H new ATOM 0 HH12 ARG A 40 7.824 -11.363 6.974 1.00 1.00 H new ATOM 0 HH21 ARG A 40 7.414 -10.951 3.464 1.00 1.00 H new ATOM 0 HH22 ARG A 40 7.144 -12.015 4.848 1.00 1.00 H new ATOM 539 N ALA A 41 8.279 -4.472 8.485 1.00 1.00 N ATOM 540 CA ALA A 41 9.064 -3.302 8.838 1.00 1.00 C ATOM 541 C ALA A 41 10.385 -3.328 8.066 1.00 1.00 C ATOM 542 O ALA A 41 11.136 -4.299 8.147 1.00 1.00 O ATOM 543 CB ALA A 41 9.276 -3.266 10.353 1.00 1.00 C ATOM 0 H ALA A 41 8.106 -5.118 9.255 1.00 1.00 H new ATOM 0 HA ALA A 41 8.537 -2.389 8.561 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.865 -2.388 10.617 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.309 -3.219 10.855 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.805 -4.166 10.668 1.00 1.00 H new ATOM 549 N GLY A 42 10.627 -2.250 7.334 1.00 1.00 N ATOM 550 CA GLY A 42 11.885 -2.096 6.623 1.00 1.00 C ATOM 551 C GLY A 42 11.664 -2.105 5.110 1.00 1.00 C ATOM 552 O GLY A 42 12.491 -1.596 4.354 1.00 1.00 O ATOM 0 H GLY A 42 9.974 -1.475 7.218 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.362 -1.162 6.919 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.564 -2.902 6.900 1.00 1.00 H new ATOM 556 N LYS A 43 10.543 -2.690 4.711 1.00 1.00 N ATOM 557 CA LYS A 43 10.232 -2.824 3.298 1.00 1.00 C ATOM 558 C LYS A 43 9.758 -1.475 2.753 1.00 1.00 C ATOM 559 O LYS A 43 8.932 -0.807 3.373 1.00 1.00 O ATOM 560 CB LYS A 43 9.233 -3.962 3.076 1.00 1.00 C ATOM 561 CG LYS A 43 9.057 -4.254 1.585 1.00 1.00 C ATOM 562 CD LYS A 43 8.246 -5.534 1.369 1.00 1.00 C ATOM 563 CE LYS A 43 9.143 -6.771 1.444 1.00 1.00 C ATOM 564 NZ LYS A 43 10.103 -6.785 0.317 1.00 1.00 N ATOM 0 H LYS A 43 9.840 -3.076 5.341 1.00 1.00 H new ATOM 0 HA LYS A 43 11.125 -3.099 2.736 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.580 -4.860 3.588 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.271 -3.697 3.514 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.555 -3.415 1.103 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.034 -4.354 1.113 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.462 -5.603 2.123 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.753 -5.497 0.398 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.684 -6.778 2.390 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.531 -7.673 1.420 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 10.396 -7.764 0.123 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 9.650 -6.385 -0.530 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 10.938 -6.216 0.565 1.00 1.00 H new ATOM 577 N ILE A 44 10.302 -1.115 1.600 1.00 1.00 N ATOM 578 CA ILE A 44 10.191 0.250 1.115 1.00 1.00 C ATOM 579 C ILE A 44 8.728 0.551 0.781 1.00 1.00 C ATOM 580 O ILE A 44 8.106 -0.167 0.000 1.00 1.00 O ATOM 581 CB ILE A 44 11.148 0.482 -0.056 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.542 0.871 0.444 1.00 1.00 C ATOM 583 CG2 ILE A 44 10.581 1.516 -1.031 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.218 -0.306 1.150 1.00 1.00 C ATOM 0 H ILE A 44 10.821 -1.745 0.988 1.00 1.00 H new ATOM 0 HA ILE A 44 10.494 0.955 1.889 1.00 1.00 H new ATOM 0 HB ILE A 44 11.251 -0.455 -0.603 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.156 1.197 -0.396 1.00 1.00 H new ATOM 0 HG13 ILE A 44 12.464 1.715 1.129 1.00 1.00 H new ATOM 0 HG21 ILE A 44 11.281 1.662 -1.854 1.00 1.00 H new ATOM 0 HG22 ILE A 44 9.628 1.162 -1.424 1.00 1.00 H new ATOM 0 HG23 ILE A 44 10.430 2.462 -0.511 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.207 -0.004 1.496 1.00 1.00 H new ATOM 0 HD12 ILE A 44 12.614 -0.614 2.003 1.00 1.00 H new ATOM 0 HD13 ILE A 44 13.316 -1.140 0.455 1.00 1.00 H new ATOM 596 N CYS A 45 8.221 1.612 1.391 1.00 1.00 N ATOM 597 CA CYS A 45 6.855 2.038 1.139 1.00 1.00 C ATOM 598 C CYS A 45 6.865 3.014 -0.040 1.00 1.00 C ATOM 599 O CYS A 45 5.960 2.999 -0.871 1.00 1.00 O ATOM 600 CB CYS A 45 6.215 2.655 2.385 1.00 1.00 C ATOM 601 SG CYS A 45 6.973 4.226 2.938 1.00 1.00 S ATOM 0 H CYS A 45 8.732 2.189 2.059 1.00 1.00 H new ATOM 0 HA CYS A 45 6.243 1.172 0.887 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.158 2.828 2.185 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.271 1.934 3.200 1.00 1.00 H new ATOM 606 N ARG A 46 7.900 3.840 -0.073 1.00 1.00 N ATOM 607 CA ARG A 46 7.925 4.973 -0.982 1.00 1.00 C ATOM 608 C ARG A 46 9.327 5.148 -1.574 1.00 1.00 C ATOM 609 O ARG A 46 10.324 4.966 -0.879 1.00 1.00 O ATOM 610 CB ARG A 46 7.516 6.262 -0.269 1.00 1.00 C ATOM 611 CG ARG A 46 6.996 7.300 -1.266 1.00 1.00 C ATOM 612 CD ARG A 46 6.452 8.532 -0.540 1.00 1.00 C ATOM 613 NE ARG A 46 5.274 8.161 0.275 1.00 1.00 N ATOM 614 CZ ARG A 46 5.251 8.183 1.624 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.401 8.182 2.330 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.085 8.207 2.244 1.00 1.00 N ATOM 0 H ARG A 46 8.728 3.747 0.515 1.00 1.00 H new ATOM 0 HA ARG A 46 7.211 4.772 -1.781 1.00 1.00 H new ATOM 0 HB2 ARG A 46 6.745 6.044 0.470 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.370 6.669 0.272 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.799 7.596 -1.941 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.211 6.859 -1.880 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.226 8.959 0.098 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.176 9.299 -1.264 1.00 1.00 H new ATOM 0 HE ARG A 46 4.427 7.871 -0.213 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.298 8.165 1.844 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.374 8.199 3.349 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.220 8.209 1.704 1.00 1.00 H new ATOM 0 HH22 ARG A 46 4.050 8.224 3.263 1.00 1.00 H new ATOM 629 N ILE A 47 9.355 5.500 -2.851 1.00 1.00 N ATOM 630 CA ILE A 47 10.616 5.691 -3.546 1.00 1.00 C ATOM 631 C ILE A 47 11.111 7.120 -3.313 1.00 1.00 C ATOM 632 O ILE A 47 10.341 8.073 -3.425 1.00 1.00 O ATOM 633 CB ILE A 47 10.475 5.323 -5.024 1.00 1.00 C ATOM 634 CG1 ILE A 47 9.821 3.949 -5.187 1.00 1.00 C ATOM 635 CG2 ILE A 47 11.823 5.405 -5.741 1.00 1.00 C ATOM 636 CD1 ILE A 47 10.800 2.830 -4.825 1.00 1.00 C ATOM 0 H ILE A 47 8.525 5.658 -3.422 1.00 1.00 H new ATOM 0 HA ILE A 47 11.376 5.020 -3.146 1.00 1.00 H new ATOM 0 HB ILE A 47 9.815 6.051 -5.496 1.00 1.00 H new ATOM 0 HG12 ILE A 47 8.938 3.885 -4.551 1.00 1.00 H new ATOM 0 HG13 ILE A 47 9.483 3.823 -6.216 1.00 1.00 H new ATOM 0 HG21 ILE A 47 11.694 5.138 -6.790 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.212 6.421 -5.670 1.00 1.00 H new ATOM 0 HG23 ILE A 47 12.526 4.714 -5.275 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.311 1.864 -4.949 1.00 1.00 H new ATOM 0 HD12 ILE A 47 11.671 2.883 -5.479 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.117 2.945 -3.789 1.00 1.00 H new ATOM 648 N PRO A 48 12.426 7.226 -2.985 1.00 1.00 N ATOM 649 CA PRO A 48 13.055 8.527 -2.827 1.00 1.00 C ATOM 650 C PRO A 48 13.305 9.184 -4.186 1.00 1.00 C ATOM 651 O PRO A 48 13.222 8.527 -5.223 1.00 1.00 O ATOM 652 CB PRO A 48 14.336 8.253 -2.055 1.00 1.00 C ATOM 653 CG PRO A 48 14.609 6.766 -2.215 1.00 1.00 C ATOM 654 CD PRO A 48 13.347 6.116 -2.757 1.00 1.00 C ATOM 0 HA PRO A 48 12.425 9.236 -2.290 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.162 8.846 -2.447 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.223 8.518 -1.004 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.445 6.602 -2.895 1.00 1.00 H new ATOM 0 HG3 PRO A 48 14.885 6.324 -1.258 1.00 1.00 H new ATOM 0 HD2 PRO A 48 13.547 5.572 -3.680 1.00 1.00 H new ATOM 0 HD3 PRO A 48 12.935 5.399 -2.047 1.00 1.00 H new ATOM 662 N ARG A 49 13.607 10.473 -4.138 1.00 1.00 N ATOM 663 CA ARG A 49 14.190 11.149 -5.284 1.00 1.00 C ATOM 664 C ARG A 49 15.324 12.073 -4.836 1.00 1.00 C ATOM 665 O ARG A 49 15.443 12.384 -3.652 1.00 1.00 O ATOM 666 CB ARG A 49 13.139 11.970 -6.034 1.00 1.00 C ATOM 667 CG ARG A 49 12.483 12.996 -5.108 1.00 1.00 C ATOM 668 CD ARG A 49 11.504 13.884 -5.880 1.00 1.00 C ATOM 669 NE ARG A 49 10.925 14.903 -4.977 1.00 1.00 N ATOM 670 CZ ARG A 49 11.554 16.044 -4.621 1.00 1.00 C ATOM 671 NH1 ARG A 49 12.805 16.301 -5.057 1.00 1.00 N ATOM 672 NH2 ARG A 49 10.926 16.905 -3.842 1.00 1.00 N ATOM 0 H ARG A 49 13.459 11.068 -3.323 1.00 1.00 H new ATOM 0 HA ARG A 49 14.583 10.384 -5.954 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.605 12.481 -6.877 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.378 11.306 -6.444 1.00 1.00 H new ATOM 0 HG2 ARG A 49 11.957 12.482 -4.304 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.251 13.614 -4.642 1.00 1.00 H new ATOM 0 HD2 ARG A 49 12.018 14.371 -6.709 1.00 1.00 H new ATOM 0 HD3 ARG A 49 10.710 13.275 -6.311 1.00 1.00 H new ATOM 0 HE ARG A 49 9.993 14.733 -4.600 1.00 1.00 H new ATOM 0 HH11 ARG A 49 13.283 15.631 -5.660 1.00 1.00 H new ATOM 0 HH12 ARG A 49 13.273 17.165 -4.784 1.00 1.00 H new ATOM 0 HH21 ARG A 49 9.980 16.704 -3.518 1.00 1.00 H new ATOM 0 HH22 ARG A 49 11.387 17.771 -3.564 1.00 1.00 H new ATOM 685 N GLY A 50 16.128 12.486 -5.805 1.00 1.00 N ATOM 686 CA GLY A 50 17.254 13.357 -5.522 1.00 1.00 C ATOM 687 C GLY A 50 18.365 12.598 -4.792 1.00 1.00 C ATOM 688 O GLY A 50 19.120 11.849 -5.410 1.00 1.00 O ATOM 0 H GLY A 50 16.021 12.233 -6.787 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.642 13.770 -6.453 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.923 14.199 -4.914 1.00 1.00 H new ATOM 692 N ASP A 51 18.428 12.818 -3.487 1.00 1.00 N ATOM 693 CA ASP A 51 19.301 12.027 -2.636 1.00 1.00 C ATOM 694 C ASP A 51 18.581 11.716 -1.323 1.00 1.00 C ATOM 695 O ASP A 51 19.222 11.518 -0.291 1.00 1.00 O ATOM 696 CB ASP A 51 20.584 12.791 -2.302 1.00 1.00 C ATOM 697 CG ASP A 51 21.677 11.957 -1.632 1.00 1.00 C ATOM 698 OD1 ASP A 51 21.977 10.833 -2.061 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.239 12.513 -0.612 1.00 1.00 O ATOM 0 H ASP A 51 17.889 13.533 -2.998 1.00 1.00 H new ATOM 0 HA ASP A 51 19.555 11.112 -3.171 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.985 13.217 -3.222 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.332 13.626 -1.648 1.00 1.00 H new ATOM 704 N MET A 52 17.259 11.680 -1.403 1.00 1.00 N ATOM 705 CA MET A 52 16.446 11.392 -0.235 1.00 1.00 C ATOM 706 C MET A 52 16.641 9.945 0.225 1.00 1.00 C ATOM 707 O MET A 52 17.020 9.084 -0.568 1.00 1.00 O ATOM 708 CB MET A 52 14.971 11.626 -0.568 1.00 1.00 C ATOM 709 CG MET A 52 14.653 13.122 -0.624 1.00 1.00 C ATOM 710 SD MET A 52 12.988 13.371 -1.217 1.00 1.00 S ATOM 711 CE MET A 52 12.952 15.154 -1.299 1.00 1.00 C ATOM 0 H MET A 52 16.731 11.846 -2.260 1.00 1.00 H new ATOM 0 HA MET A 52 16.755 12.056 0.572 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.733 11.164 -1.526 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.344 11.145 0.183 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.765 13.563 0.366 1.00 1.00 H new ATOM 0 HG3 MET A 52 15.361 13.628 -1.280 1.00 1.00 H new ATOM 0 HE1 MET A 52 11.975 15.482 -1.654 1.00 1.00 H new ATOM 0 HE2 MET A 52 13.136 15.568 -0.307 1.00 1.00 H new ATOM 0 HE3 MET A 52 13.723 15.502 -1.986 1.00 1.00 H new ATOM 721 N PRO A 53 16.365 9.717 1.537 1.00 1.00 N ATOM 722 CA PRO A 53 16.286 8.364 2.060 1.00 1.00 C ATOM 723 C PRO A 53 14.982 7.687 1.632 1.00 1.00 C ATOM 724 O PRO A 53 13.952 8.345 1.494 1.00 1.00 O ATOM 725 CB PRO A 53 16.408 8.518 3.567 1.00 1.00 C ATOM 726 CG PRO A 53 16.086 9.972 3.866 1.00 1.00 C ATOM 727 CD PRO A 53 16.123 10.737 2.553 1.00 1.00 C ATOM 0 HA PRO A 53 17.073 7.716 1.674 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.718 7.851 4.085 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.412 8.263 3.905 1.00 1.00 H new ATOM 0 HG2 PRO A 53 15.104 10.058 4.330 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.808 10.386 4.570 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.184 11.260 2.373 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.912 11.489 2.555 1.00 1.00 H new ATOM 735 N ASP A 54 15.068 6.379 1.437 1.00 1.00 N ATOM 736 CA ASP A 54 13.883 5.581 1.172 1.00 1.00 C ATOM 737 C ASP A 54 13.035 5.499 2.443 1.00 1.00 C ATOM 738 O ASP A 54 13.561 5.271 3.531 1.00 1.00 O ATOM 739 CB ASP A 54 14.258 4.157 0.761 1.00 1.00 C ATOM 740 CG ASP A 54 15.187 3.426 1.734 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.245 4.081 2.072 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.912 2.289 2.146 1.00 1.00 O ATOM 0 H ASP A 54 15.941 5.852 1.457 1.00 1.00 H new ATOM 0 HA ASP A 54 13.331 6.056 0.361 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.343 3.575 0.649 1.00 1.00 H new ATOM 0 HB3 ASP A 54 14.736 4.191 -0.218 1.00 1.00 H new ATOM 747 N ASP A 55 11.736 5.690 2.263 1.00 1.00 N ATOM 748 CA ASP A 55 10.802 5.566 3.368 1.00 1.00 C ATOM 749 C ASP A 55 10.318 4.118 3.461 1.00 1.00 C ATOM 750 O ASP A 55 10.060 3.478 2.443 1.00 1.00 O ATOM 751 CB ASP A 55 9.578 6.460 3.157 1.00 1.00 C ATOM 752 CG ASP A 55 9.893 7.932 2.884 1.00 1.00 C ATOM 753 OD1 ASP A 55 10.972 8.371 3.436 1.00 1.00 O ATOM 754 OD2 ASP A 55 9.142 8.625 2.179 1.00 1.00 O ATOM 0 H ASP A 55 11.309 5.930 1.368 1.00 1.00 H new ATOM 0 HA ASP A 55 11.317 5.868 4.280 1.00 1.00 H new ATOM 0 HB2 ASP A 55 8.999 6.067 2.321 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.944 6.397 4.041 1.00 1.00 H new ATOM 759 N ARG A 56 10.209 3.642 4.693 1.00 1.00 N ATOM 760 CA ARG A 56 10.169 2.211 4.942 1.00 1.00 C ATOM 761 C ARG A 56 8.915 1.846 5.739 1.00 1.00 C ATOM 762 O ARG A 56 8.354 2.687 6.439 1.00 1.00 O ATOM 763 CB ARG A 56 11.407 1.750 5.714 1.00 1.00 C ATOM 764 CG ARG A 56 12.674 1.931 4.875 1.00 1.00 C ATOM 765 CD ARG A 56 13.927 1.828 5.746 1.00 1.00 C ATOM 766 NE ARG A 56 15.139 1.924 4.903 1.00 1.00 N ATOM 767 CZ ARG A 56 16.377 2.181 5.381 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.606 2.202 6.711 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.356 2.414 4.528 1.00 1.00 N ATOM 0 H ARG A 56 10.147 4.222 5.530 1.00 1.00 H new ATOM 0 HA ARG A 56 10.150 1.707 3.975 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.495 2.318 6.640 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.297 0.702 5.992 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.708 1.173 4.092 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.650 2.901 4.379 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.928 2.624 6.491 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.926 0.883 6.289 1.00 1.00 H new ATOM 0 HE ARG A 56 15.034 1.788 3.898 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.842 2.023 7.363 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.543 2.397 7.064 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.173 2.399 3.525 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.296 2.610 4.872 1.00 1.00 H new ATOM 782 N CYS A 57 8.512 0.590 5.606 1.00 1.00 N ATOM 783 CA CYS A 57 7.319 0.111 6.283 1.00 1.00 C ATOM 784 C CYS A 57 7.625 0.009 7.779 1.00 1.00 C ATOM 785 O CYS A 57 8.788 -0.011 8.178 1.00 1.00 O ATOM 786 CB CYS A 57 6.839 -1.222 5.706 1.00 1.00 C ATOM 787 SG CYS A 57 5.511 -1.082 4.455 1.00 1.00 S ATOM 0 H CYS A 57 8.991 -0.110 5.039 1.00 1.00 H new ATOM 0 HA CYS A 57 6.501 0.815 6.128 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.689 -1.735 5.257 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.484 -1.849 6.524 1.00 1.00 H new ATOM 792 N THR A 58 6.560 -0.054 8.564 1.00 1.00 N ATOM 793 CA THR A 58 6.688 0.048 10.008 1.00 1.00 C ATOM 794 C THR A 58 6.489 -1.322 10.659 1.00 1.00 C ATOM 795 O THR A 58 6.813 -1.511 11.831 1.00 1.00 O ATOM 796 CB THR A 58 5.696 1.103 10.498 1.00 1.00 C ATOM 797 OG1 THR A 58 5.738 2.114 9.493 1.00 1.00 O ATOM 798 CG2 THR A 58 6.177 1.817 11.764 1.00 1.00 C ATOM 0 H THR A 58 5.605 -0.174 8.228 1.00 1.00 H new ATOM 0 HA THR A 58 7.690 0.367 10.294 1.00 1.00 H new ATOM 0 HB THR A 58 4.732 0.632 10.691 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.971 2.010 8.892 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.436 2.556 12.069 1.00 1.00 H new ATOM 0 HG22 THR A 58 6.313 1.088 12.563 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.125 2.316 11.562 1.00 1.00 H new ATOM 806 N GLY A 59 5.956 -2.244 9.870 1.00 1.00 N ATOM 807 CA GLY A 59 5.455 -3.495 10.414 1.00 1.00 C ATOM 808 C GLY A 59 4.471 -3.241 11.559 1.00 1.00 C ATOM 809 O GLY A 59 4.618 -3.803 12.643 1.00 1.00 O ATOM 0 H GLY A 59 5.860 -2.150 8.859 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.963 -4.067 9.627 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.288 -4.099 10.773 1.00 1.00 H new ATOM 813 N GLN A 60 3.491 -2.395 11.278 1.00 1.00 N ATOM 814 CA GLN A 60 2.706 -1.783 12.335 1.00 1.00 C ATOM 815 C GLN A 60 1.449 -1.132 11.753 1.00 1.00 C ATOM 816 O GLN A 60 0.354 -1.301 12.287 1.00 1.00 O ATOM 817 CB GLN A 60 3.537 -0.765 13.118 1.00 1.00 C ATOM 818 CG GLN A 60 2.983 -0.574 14.531 1.00 1.00 C ATOM 819 CD GLN A 60 3.807 0.452 15.309 1.00 1.00 C ATOM 820 OE1 GLN A 60 4.445 1.329 14.749 1.00 1.00 O ATOM 821 NE2 GLN A 60 3.759 0.296 16.629 1.00 1.00 N ATOM 0 H GLN A 60 3.223 -2.119 10.333 1.00 1.00 H new ATOM 0 HA GLN A 60 2.400 -2.564 13.031 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.573 -1.101 13.172 1.00 1.00 H new ATOM 0 HB3 GLN A 60 3.538 0.190 12.592 1.00 1.00 H new ATOM 0 HG2 GLN A 60 1.945 -0.246 14.477 1.00 1.00 H new ATOM 0 HG3 GLN A 60 2.989 -1.527 15.060 1.00 1.00 H new ATOM 0 HE21 GLN A 60 3.205 -0.459 17.033 1.00 1.00 H new ATOM 0 HE22 GLN A 60 4.276 0.932 17.237 1.00 1.00 H new ATOM 830 N SER A 61 1.649 -0.402 10.666 1.00 1.00 N ATOM 831 CA SER A 61 0.593 0.435 10.121 1.00 1.00 C ATOM 832 C SER A 61 0.384 0.116 8.640 1.00 1.00 C ATOM 833 O SER A 61 1.279 -0.414 7.983 1.00 1.00 O ATOM 834 CB SER A 61 0.916 1.919 10.305 1.00 1.00 C ATOM 835 OG SER A 61 -0.024 2.757 9.639 1.00 1.00 O ATOM 0 H SER A 61 2.527 -0.372 10.147 1.00 1.00 H new ATOM 0 HA SER A 61 -0.327 0.222 10.665 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.926 2.159 11.368 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.917 2.122 9.923 1.00 1.00 H new ATOM 0 HG SER A 61 0.216 3.696 9.782 1.00 1.00 H new ATOM 841 N ALA A 62 -0.802 0.454 8.156 1.00 1.00 N ATOM 842 CA ALA A 62 -1.071 0.403 6.729 1.00 1.00 C ATOM 843 C ALA A 62 -0.454 1.629 6.054 1.00 1.00 C ATOM 844 O ALA A 62 -0.208 1.621 4.849 1.00 1.00 O ATOM 845 CB ALA A 62 -2.580 0.306 6.496 1.00 1.00 C ATOM 0 H ALA A 62 -1.588 0.764 8.727 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.616 -0.482 6.284 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.781 0.268 5.425 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.964 -0.597 6.970 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.071 1.178 6.927 1.00 1.00 H new ATOM 851 N ASP A 63 -0.220 2.654 6.861 1.00 1.00 N ATOM 852 CA ASP A 63 0.289 3.912 6.343 1.00 1.00 C ATOM 853 C ASP A 63 1.770 4.045 6.702 1.00 1.00 C ATOM 854 O ASP A 63 2.217 3.509 7.715 1.00 1.00 O ATOM 855 CB ASP A 63 -0.454 5.101 6.957 1.00 1.00 C ATOM 856 CG ASP A 63 0.082 6.476 6.555 1.00 1.00 C ATOM 857 OD1 ASP A 63 -0.028 6.758 5.300 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.578 7.240 7.396 1.00 1.00 O ATOM 0 H ASP A 63 -0.374 2.639 7.869 1.00 1.00 H new ATOM 0 HA ASP A 63 0.145 3.914 5.263 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.504 5.040 6.672 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.412 5.015 8.043 1.00 1.00 H new ATOM 863 N CYS A 64 2.490 4.761 5.852 1.00 1.00 N ATOM 864 CA CYS A 64 3.909 4.981 6.073 1.00 1.00 C ATOM 865 C CYS A 64 4.075 6.257 6.900 1.00 1.00 C ATOM 866 O CYS A 64 3.496 7.293 6.573 1.00 1.00 O ATOM 867 CB CYS A 64 4.684 5.051 4.756 1.00 1.00 C ATOM 868 SG CYS A 64 6.426 4.500 4.859 1.00 1.00 S ATOM 0 H CYS A 64 2.117 5.197 5.008 1.00 1.00 H new ATOM 0 HA CYS A 64 4.328 4.137 6.620 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.168 4.441 4.015 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.664 6.079 4.393 1.00 1.00 H new ATOM 873 N PRO A 65 4.888 6.140 7.984 1.00 1.00 N ATOM 874 CA PRO A 65 5.279 7.306 8.757 1.00 1.00 C ATOM 875 C PRO A 65 6.333 8.129 8.012 1.00 1.00 C ATOM 876 O PRO A 65 6.055 9.240 7.564 1.00 1.00 O ATOM 877 CB PRO A 65 5.784 6.752 10.079 1.00 1.00 C ATOM 878 CG PRO A 65 6.091 5.284 9.825 1.00 1.00 C ATOM 879 CD PRO A 65 5.454 4.897 8.500 1.00 1.00 C ATOM 0 HA PRO A 65 4.453 7.998 8.921 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.674 7.286 10.412 1.00 1.00 H new ATOM 0 HB3 PRO A 65 5.034 6.865 10.862 1.00 1.00 H new ATOM 0 HG2 PRO A 65 7.168 5.119 9.793 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.698 4.666 10.632 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.191 4.482 7.812 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.684 4.138 8.638 1.00 1.00 H new ATOM 887 N ARG A 66 7.520 7.550 7.903 1.00 1.00 N ATOM 888 CA ARG A 66 8.667 8.286 7.399 1.00 1.00 C ATOM 889 C ARG A 66 9.826 7.329 7.110 1.00 1.00 C ATOM 890 O ARG A 66 10.325 7.274 5.987 1.00 1.00 O ATOM 891 CB ARG A 66 9.127 9.346 8.402 1.00 1.00 C ATOM 892 CG ARG A 66 10.038 10.375 7.732 1.00 1.00 C ATOM 893 CD ARG A 66 11.253 10.686 8.609 1.00 1.00 C ATOM 894 NE ARG A 66 12.231 11.497 7.851 1.00 1.00 N ATOM 895 CZ ARG A 66 12.260 12.847 7.855 1.00 1.00 C ATOM 896 NH1 ARG A 66 11.236 13.552 8.379 1.00 1.00 N ATOM 897 NH2 ARG A 66 13.305 13.466 7.339 1.00 1.00 N ATOM 0 H ARG A 66 7.712 6.580 8.155 1.00 1.00 H new ATOM 0 HA ARG A 66 8.363 8.783 6.478 1.00 1.00 H new ATOM 0 HB2 ARG A 66 8.259 9.847 8.830 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.657 8.867 9.225 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.370 9.997 6.765 1.00 1.00 H new ATOM 0 HG3 ARG A 66 9.479 11.291 7.541 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.938 11.224 9.503 1.00 1.00 H new ATOM 0 HD3 ARG A 66 11.718 9.758 8.942 1.00 1.00 H new ATOM 0 HE ARG A 66 12.927 11.006 7.290 1.00 1.00 H new ATOM 0 HH11 ARG A 66 10.432 13.065 8.776 1.00 1.00 H new ATOM 0 HH12 ARG A 66 11.266 14.572 8.378 1.00 1.00 H new ATOM 0 HH21 ARG A 66 14.075 12.925 6.945 1.00 1.00 H new ATOM 0 HH22 ARG A 66 13.343 14.485 7.334 1.00 1.00 H new ATOM 910 N TYR A 67 10.221 6.600 8.144 1.00 1.00 N ATOM 911 CA TYR A 67 11.439 5.812 8.081 1.00 1.00 C ATOM 912 C TYR A 67 11.460 4.746 9.180 1.00 1.00 C ATOM 913 O TYR A 67 10.695 4.826 10.141 1.00 1.00 O ATOM 914 CB TYR A 67 12.589 6.792 8.317 1.00 1.00 C ATOM 915 CG TYR A 67 13.972 6.216 8.008 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.681 5.558 8.993 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.511 6.352 6.745 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.983 5.014 8.702 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.812 5.809 6.455 1.00 1.00 C ATOM 920 CZ TYR A 67 16.484 5.167 7.447 1.00 1.00 C ATOM 921 OH TYR A 67 17.713 4.655 7.173 1.00 1.00 O ATOM 0 H TYR A 67 9.719 6.539 9.030 1.00 1.00 H new ATOM 0 HA TYR A 67 11.516 5.301 7.121 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.430 7.677 7.702 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.567 7.118 9.357 1.00 1.00 H new ATOM 0 HD1 TYR A 67 14.260 5.451 9.982 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.956 6.866 5.974 1.00 1.00 H new ATOM 0 HE1 TYR A 67 16.548 4.497 9.463 1.00 1.00 H new ATOM 0 HE2 TYR A 67 16.245 5.909 5.471 1.00 1.00 H new ATOM 0 HH TYR A 67 17.942 4.838 6.238 1.00 1.00 H new ATOM 931 N HIS A 68 12.342 3.775 9.001 1.00 1.00 N ATOM 932 CA HIS A 68 12.542 2.749 10.012 1.00 1.00 C ATOM 933 C HIS A 68 13.970 2.210 9.920 1.00 1.00 C ATOM 934 O HIS A 68 14.452 1.702 10.956 1.00 1.00 O ATOM 935 CB HIS A 68 11.484 1.651 9.887 1.00 1.00 C ATOM 936 CG HIS A 68 11.375 0.762 11.102 1.00 1.00 C ATOM 937 ND1 HIS A 68 12.435 0.012 11.581 1.00 1.00 N ATOM 938 CD2 HIS A 68 10.321 0.513 11.933 1.00 1.00 C ATOM 939 CE1 HIS A 68 12.026 -0.656 12.650 1.00 1.00 C ATOM 940 NE2 HIS A 68 10.716 -0.344 12.866 1.00 1.00 N ATOM 941 OXT HIS A 68 14.549 2.318 8.817 1.00 1.00 O ATOM 0 H HIS A 68 12.927 3.676 8.171 1.00 1.00 H new ATOM 0 HA HIS A 68 12.418 3.181 11.005 1.00 1.00 H new ATOM 0 HB2 HIS A 68 10.515 2.114 9.700 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.716 1.035 9.018 1.00 1.00 H new ATOM 0 HD1 HIS A 68 13.372 -0.021 11.179 1.00 1.00 H new ATOM 0 HD2 HIS A 68 9.333 0.941 11.846 1.00 1.00 H new ATOM 0 HE1 HIS A 68 12.625 -1.329 13.246 1.00 1.00 H new