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 72:sc= 1.28 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.03 K(o=1,f=-7.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.581 USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= 1.91 (180deg=1.89) USER MOD Single : A 26 GLN : amide:sc= 0.499 K(o=0.5,f=-2.8!) USER MOD Single : A 35 GLN : amide:sc= 0.785 K(o=0.79,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -109:sc= 1.09 USER MOD Single : A 43 LYS NZ :NH3+ -113:sc= -0.658 (180deg=-0.923) USER MOD Single : A 52 MET CE :methyl 156:sc= -0.0523 (180deg=-0.966) USER MOD Single : A 58 THR OG1 : rot -59:sc= 0.632 USER MOD Single : A 60 GLN : amide:sc= 0.182 X(o=0.18,f=0) USER MOD Single : A 61 SER OG : rot 94:sc= 1.22 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.225 X(o=-0.23,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -19.401 2.789 5.244 1.00 1.00 N ATOM 32 CA GLU A 3 -17.961 2.667 5.393 1.00 1.00 C ATOM 33 C GLU A 3 -17.409 1.646 4.396 1.00 1.00 C ATOM 34 O GLU A 3 -18.101 0.700 4.025 1.00 1.00 O ATOM 35 CB GLU A 3 -17.589 2.287 6.828 1.00 1.00 C ATOM 36 CG GLU A 3 -16.592 3.286 7.419 1.00 1.00 C ATOM 37 CD GLU A 3 -15.209 3.119 6.787 1.00 1.00 C ATOM 38 OE1 GLU A 3 -14.910 3.761 5.769 1.00 1.00 O ATOM 39 OE2 GLU A 3 -14.431 2.287 7.392 1.00 1.00 O ATOM 0 HA GLU A 3 -17.510 3.636 5.179 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -18.487 2.257 7.444 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -17.158 1.286 6.843 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -16.950 4.302 7.256 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.523 3.142 8.497 1.00 1.00 H new ATOM 46 N CYS A 4 -16.169 1.875 3.990 1.00 1.00 N ATOM 47 CA CYS A 4 -15.518 0.991 3.039 1.00 1.00 C ATOM 48 C CYS A 4 -14.052 0.836 3.453 1.00 1.00 C ATOM 49 O CYS A 4 -13.408 1.808 3.843 1.00 1.00 O ATOM 50 CB CYS A 4 -15.655 1.502 1.604 1.00 1.00 C ATOM 51 SG CYS A 4 -17.378 1.675 1.012 1.00 1.00 S ATOM 0 H CYS A 4 -15.598 2.660 4.302 1.00 1.00 H new ATOM 0 HA CYS A 4 -16.004 0.016 3.054 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -15.161 2.471 1.530 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -15.124 0.821 0.939 1.00 1.00 H new ATOM 56 N ASP A 5 -13.569 -0.394 3.352 1.00 1.00 N ATOM 57 CA ASP A 5 -12.177 -0.677 3.653 1.00 1.00 C ATOM 58 C ASP A 5 -11.317 -0.339 2.432 1.00 1.00 C ATOM 59 O ASP A 5 -10.104 -0.174 2.549 1.00 1.00 O ATOM 60 CB ASP A 5 -11.973 -2.158 3.979 1.00 1.00 C ATOM 61 CG ASP A 5 -12.530 -2.605 5.331 1.00 1.00 C ATOM 62 OD1 ASP A 5 -13.049 -1.663 6.045 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.474 -3.792 5.685 1.00 1.00 O ATOM 0 H ASP A 5 -14.117 -1.205 3.066 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.890 -0.075 4.515 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.440 -2.755 3.195 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.905 -2.377 3.953 1.00 1.00 H new ATOM 68 N CYS A 6 -11.980 -0.246 1.290 1.00 1.00 N ATOM 69 CA CYS A 6 -11.316 0.192 0.073 1.00 1.00 C ATOM 70 C CYS A 6 -12.081 1.394 -0.485 1.00 1.00 C ATOM 71 O CYS A 6 -13.297 1.488 -0.328 1.00 1.00 O ATOM 72 CB CYS A 6 -11.207 -0.940 -0.951 1.00 1.00 C ATOM 73 SG CYS A 6 -10.562 -2.517 -0.285 1.00 1.00 S ATOM 0 H CYS A 6 -12.970 -0.466 1.181 1.00 1.00 H new ATOM 0 HA CYS A 6 -10.292 0.487 0.301 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -12.193 -1.119 -1.380 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.560 -0.614 -1.765 1.00 1.00 H new ATOM 78 N SER A 7 -11.337 2.283 -1.125 1.00 1.00 N ATOM 79 CA SER A 7 -11.939 3.435 -1.776 1.00 1.00 C ATOM 80 C SER A 7 -12.541 3.020 -3.120 1.00 1.00 C ATOM 81 O SER A 7 -13.513 3.617 -3.579 1.00 1.00 O ATOM 82 CB SER A 7 -10.915 4.554 -1.975 1.00 1.00 C ATOM 83 OG SER A 7 -10.297 4.937 -0.749 1.00 1.00 O ATOM 0 H SER A 7 -10.322 2.229 -1.207 1.00 1.00 H new ATOM 0 HA SER A 7 -12.731 3.817 -1.132 1.00 1.00 H new ATOM 0 HB2 SER A 7 -10.151 4.225 -2.679 1.00 1.00 H new ATOM 0 HB3 SER A 7 -11.406 5.420 -2.419 1.00 1.00 H new ATOM 0 HG SER A 7 -9.680 4.233 -0.460 1.00 1.00 H new ATOM 89 N SER A 8 -11.937 2.001 -3.713 1.00 1.00 N ATOM 90 CA SER A 8 -12.338 1.563 -5.039 1.00 1.00 C ATOM 91 C SER A 8 -13.051 0.212 -4.951 1.00 1.00 C ATOM 92 O SER A 8 -12.684 -0.637 -4.140 1.00 1.00 O ATOM 93 CB SER A 8 -11.131 1.464 -5.975 1.00 1.00 C ATOM 94 OG SER A 8 -10.517 2.732 -6.188 1.00 1.00 O ATOM 0 H SER A 8 -11.173 1.466 -3.300 1.00 1.00 H new ATOM 0 HA SER A 8 -13.024 2.304 -5.450 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.401 0.773 -5.553 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.447 1.049 -6.932 1.00 1.00 H new ATOM 0 HG SER A 8 -9.750 2.627 -6.789 1.00 1.00 H new ATOM 100 N PRO A 9 -14.087 0.052 -5.818 1.00 1.00 N ATOM 101 CA PRO A 9 -14.734 -1.239 -5.981 1.00 1.00 C ATOM 102 C PRO A 9 -13.857 -2.193 -6.795 1.00 1.00 C ATOM 103 O PRO A 9 -14.005 -3.410 -6.703 1.00 1.00 O ATOM 104 CB PRO A 9 -16.062 -0.933 -6.653 1.00 1.00 C ATOM 105 CG PRO A 9 -15.910 0.452 -7.261 1.00 1.00 C ATOM 106 CD PRO A 9 -14.667 1.090 -6.664 1.00 1.00 C ATOM 0 HA PRO A 9 -14.893 -1.752 -5.033 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.292 -1.673 -7.419 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.879 -0.956 -5.932 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.821 0.385 -8.345 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.790 1.060 -7.050 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.970 1.402 -7.442 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.917 1.979 -6.085 1.00 1.00 H new ATOM 114 N GLU A 10 -12.962 -1.603 -7.575 1.00 1.00 N ATOM 115 CA GLU A 10 -12.058 -2.384 -8.401 1.00 1.00 C ATOM 116 C GLU A 10 -10.933 -2.973 -7.547 1.00 1.00 C ATOM 117 O GLU A 10 -10.228 -3.882 -7.983 1.00 1.00 O ATOM 118 CB GLU A 10 -11.494 -1.541 -9.546 1.00 1.00 C ATOM 119 CG GLU A 10 -12.597 -1.140 -10.527 1.00 1.00 C ATOM 120 CD GLU A 10 -12.037 -0.279 -11.661 1.00 1.00 C ATOM 121 OE1 GLU A 10 -10.838 0.039 -11.663 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.894 0.060 -12.562 1.00 1.00 O ATOM 0 H GLU A 10 -12.844 -0.593 -7.652 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.620 -3.206 -8.843 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.018 -0.647 -9.144 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.723 -2.104 -10.071 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.063 -2.034 -10.941 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.376 -0.590 -9.999 1.00 1.00 H new ATOM 129 N ASN A 11 -10.800 -2.430 -6.345 1.00 1.00 N ATOM 130 CA ASN A 11 -9.819 -2.935 -5.401 1.00 1.00 C ATOM 131 C ASN A 11 -10.140 -4.394 -5.070 1.00 1.00 C ATOM 132 O ASN A 11 -11.188 -4.689 -4.497 1.00 1.00 O ATOM 133 CB ASN A 11 -9.849 -2.138 -4.096 1.00 1.00 C ATOM 134 CG ASN A 11 -8.639 -2.472 -3.221 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.358 -3.619 -2.915 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.940 -1.408 -2.835 1.00 1.00 N ATOM 0 H ASN A 11 -11.356 -1.645 -6.004 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.834 -2.843 -5.858 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.858 -1.071 -4.318 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.767 -2.359 -3.552 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.115 -1.526 -2.248 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.230 -0.474 -3.127 1.00 1.00 H new ATOM 143 N PRO A 12 -9.194 -5.293 -5.455 1.00 1.00 N ATOM 144 CA PRO A 12 -9.472 -6.719 -5.452 1.00 1.00 C ATOM 145 C PRO A 12 -9.469 -7.275 -4.026 1.00 1.00 C ATOM 146 O PRO A 12 -9.909 -8.400 -3.793 1.00 1.00 O ATOM 147 CB PRO A 12 -8.393 -7.332 -6.329 1.00 1.00 C ATOM 148 CG PRO A 12 -7.285 -6.294 -6.414 1.00 1.00 C ATOM 149 CD PRO A 12 -7.841 -4.976 -5.902 1.00 1.00 C ATOM 0 HA PRO A 12 -10.463 -6.955 -5.839 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.023 -8.263 -5.900 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -8.782 -7.569 -7.319 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.426 -6.603 -5.818 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -6.939 -6.189 -7.442 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.236 -4.582 -5.085 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.850 -4.219 -6.686 1.00 1.00 H new ATOM 157 N CYS A 13 -8.968 -6.460 -3.108 1.00 1.00 N ATOM 158 CA CYS A 13 -8.953 -6.835 -1.704 1.00 1.00 C ATOM 159 C CYS A 13 -10.384 -6.752 -1.171 1.00 1.00 C ATOM 160 O CYS A 13 -10.731 -7.435 -0.208 1.00 1.00 O ATOM 161 CB CYS A 13 -7.991 -5.960 -0.896 1.00 1.00 C ATOM 162 SG CYS A 13 -6.282 -5.899 -1.546 1.00 1.00 S ATOM 0 H CYS A 13 -8.570 -5.543 -3.309 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.586 -7.856 -1.600 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.388 -4.945 -0.860 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.962 -6.327 0.130 1.00 1.00 H new ATOM 167 N CYS A 14 -11.176 -5.909 -1.818 1.00 1.00 N ATOM 168 CA CYS A 14 -12.559 -5.722 -1.414 1.00 1.00 C ATOM 169 C CYS A 14 -13.459 -6.361 -2.473 1.00 1.00 C ATOM 170 O CYS A 14 -13.070 -6.484 -3.633 1.00 1.00 O ATOM 171 CB CYS A 14 -12.890 -4.243 -1.200 1.00 1.00 C ATOM 172 SG CYS A 14 -12.198 -3.514 0.328 1.00 1.00 S ATOM 0 H CYS A 14 -10.886 -5.348 -2.619 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.729 -6.208 -0.453 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.522 -3.676 -2.055 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.974 -4.127 -1.183 1.00 1.00 H new ATOM 177 N ASP A 15 -14.648 -6.753 -2.035 1.00 1.00 N ATOM 178 CA ASP A 15 -15.744 -6.990 -2.957 1.00 1.00 C ATOM 179 C ASP A 15 -16.540 -5.697 -3.142 1.00 1.00 C ATOM 180 O ASP A 15 -16.654 -4.897 -2.214 1.00 1.00 O ATOM 181 CB ASP A 15 -16.698 -8.058 -2.418 1.00 1.00 C ATOM 182 CG ASP A 15 -17.662 -8.646 -3.449 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.665 -8.016 -3.817 1.00 1.00 O ATOM 184 OD2 ASP A 15 -17.346 -9.818 -3.887 1.00 1.00 O ATOM 0 H ASP A 15 -14.875 -6.912 -1.053 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.320 -7.329 -3.902 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.107 -8.869 -1.992 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.280 -7.626 -1.604 1.00 1.00 H new ATOM 189 N ALA A 16 -17.068 -5.531 -4.345 1.00 1.00 N ATOM 190 CA ALA A 16 -17.753 -4.299 -4.699 1.00 1.00 C ATOM 191 C ALA A 16 -19.063 -4.206 -3.915 1.00 1.00 C ATOM 192 O ALA A 16 -19.505 -3.114 -3.562 1.00 1.00 O ATOM 193 CB ALA A 16 -17.975 -4.253 -6.211 1.00 1.00 C ATOM 0 H ALA A 16 -17.036 -6.229 -5.088 1.00 1.00 H new ATOM 0 HA ALA A 16 -17.146 -3.433 -4.433 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.489 -3.329 -6.475 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.013 -4.292 -6.721 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.582 -5.105 -6.516 1.00 1.00 H new ATOM 199 N ALA A 17 -19.649 -5.368 -3.665 1.00 1.00 N ATOM 200 CA ALA A 17 -20.966 -5.426 -3.051 1.00 1.00 C ATOM 201 C ALA A 17 -20.857 -5.010 -1.583 1.00 1.00 C ATOM 202 O ALA A 17 -21.696 -4.262 -1.082 1.00 1.00 O ATOM 203 CB ALA A 17 -21.545 -6.832 -3.217 1.00 1.00 C ATOM 0 H ALA A 17 -19.237 -6.277 -3.876 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.649 -4.732 -3.541 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.532 -6.876 -2.757 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.628 -7.068 -4.278 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.888 -7.555 -2.735 1.00 1.00 H new ATOM 209 N THR A 18 -19.818 -5.512 -0.933 1.00 1.00 N ATOM 210 CA THR A 18 -19.640 -5.278 0.489 1.00 1.00 C ATOM 211 C THR A 18 -18.877 -3.971 0.723 1.00 1.00 C ATOM 212 O THR A 18 -19.057 -3.319 1.750 1.00 1.00 O ATOM 213 CB THR A 18 -18.945 -6.502 1.087 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.695 -6.561 0.403 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.638 -7.812 0.709 1.00 1.00 C ATOM 0 H THR A 18 -19.090 -6.081 -1.366 1.00 1.00 H new ATOM 0 HA THR A 18 -20.599 -5.153 0.992 1.00 1.00 H new ATOM 0 HB THR A 18 -18.915 -6.407 2.172 1.00 1.00 H new ATOM 0 HG1 THR A 18 -17.178 -7.326 0.731 1.00 1.00 H new ATOM 0 HG21 THR A 18 -19.104 -8.649 1.159 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.665 -7.798 1.073 1.00 1.00 H new ATOM 0 HG23 THR A 18 -19.639 -7.923 -0.375 1.00 1.00 H new ATOM 223 N CYS A 19 -18.042 -3.630 -0.247 1.00 1.00 N ATOM 224 CA CYS A 19 -17.191 -2.459 -0.124 1.00 1.00 C ATOM 225 C CYS A 19 -16.126 -2.749 0.937 1.00 1.00 C ATOM 226 O CYS A 19 -15.570 -1.827 1.533 1.00 1.00 O ATOM 227 CB CYS A 19 -17.999 -1.204 0.208 1.00 1.00 C ATOM 228 SG CYS A 19 -17.381 0.335 -0.566 1.00 1.00 S ATOM 0 H CYS A 19 -17.937 -4.144 -1.122 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.707 -2.257 -1.079 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -19.032 -1.361 -0.103 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -18.009 -1.071 1.290 1.00 1.00 H new ATOM 233 N LYS A 20 -15.875 -4.034 1.142 1.00 1.00 N ATOM 234 CA LYS A 20 -15.206 -4.482 2.350 1.00 1.00 C ATOM 235 C LYS A 20 -14.329 -5.693 2.023 1.00 1.00 C ATOM 236 O LYS A 20 -14.571 -6.392 1.041 1.00 1.00 O ATOM 237 CB LYS A 20 -16.224 -4.743 3.462 1.00 1.00 C ATOM 238 CG LYS A 20 -15.763 -4.125 4.784 1.00 1.00 C ATOM 239 CD LYS A 20 -16.325 -2.713 4.955 1.00 1.00 C ATOM 240 CE LYS A 20 -17.801 -2.755 5.355 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.634 -2.080 4.334 1.00 1.00 N ATOM 0 H LYS A 20 -16.123 -4.779 0.491 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.546 -3.703 2.731 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -17.191 -4.327 3.180 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.363 -5.817 3.588 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -16.086 -4.752 5.615 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.674 -4.093 4.814 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.754 -2.180 5.715 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.213 -2.158 4.024 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.123 -3.790 5.470 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -17.936 -2.270 6.322 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.624 -2.058 4.653 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.293 -1.107 4.195 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.571 -2.600 3.436 1.00 1.00 H new ATOM 254 N LEU A 21 -13.329 -5.905 2.866 1.00 1.00 N ATOM 255 CA LEU A 21 -12.306 -6.897 2.580 1.00 1.00 C ATOM 256 C LEU A 21 -12.963 -8.271 2.436 1.00 1.00 C ATOM 257 O LEU A 21 -13.785 -8.660 3.263 1.00 1.00 O ATOM 258 CB LEU A 21 -11.203 -6.849 3.640 1.00 1.00 C ATOM 259 CG LEU A 21 -10.467 -5.516 3.782 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.791 -5.407 5.151 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.476 -5.312 2.636 1.00 1.00 C ATOM 0 H LEU A 21 -13.205 -5.407 3.747 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.814 -6.677 1.632 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.642 -7.103 4.605 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.471 -7.623 3.409 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.200 -4.712 3.719 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.275 -4.450 5.227 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.545 -5.476 5.935 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.072 -6.218 5.267 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.966 -4.357 2.761 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.742 -6.118 2.642 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.012 -5.316 1.687 1.00 1.00 H new ATOM 273 N ARG A 22 -12.573 -8.969 1.380 1.00 1.00 N ATOM 274 CA ARG A 22 -12.984 -10.351 1.203 1.00 1.00 C ATOM 275 C ARG A 22 -12.072 -11.284 2.003 1.00 1.00 C ATOM 276 O ARG A 22 -12.540 -12.022 2.868 1.00 1.00 O ATOM 277 CB ARG A 22 -12.943 -10.754 -0.273 1.00 1.00 C ATOM 278 CG ARG A 22 -13.217 -9.550 -1.177 1.00 1.00 C ATOM 279 CD ARG A 22 -13.590 -10.000 -2.591 1.00 1.00 C ATOM 280 NE ARG A 22 -12.441 -10.681 -3.226 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.507 -11.339 -4.403 1.00 1.00 C ATOM 282 NH1 ARG A 22 -13.645 -11.334 -5.128 1.00 1.00 N ATOM 283 NH2 ARG A 22 -11.441 -11.989 -4.833 1.00 1.00 N ATOM 0 H ARG A 22 -11.976 -8.603 0.638 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.008 -10.440 1.565 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -11.967 -11.178 -0.511 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.683 -11.532 -0.462 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.025 -8.952 -0.757 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -12.335 -8.911 -1.216 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.446 -10.673 -2.553 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -13.888 -9.139 -3.189 1.00 1.00 H new ATOM 0 HE ARG A 22 -11.542 -10.652 -2.744 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -14.464 -10.830 -4.788 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -13.686 -11.834 -6.016 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -10.585 -11.989 -4.278 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -11.473 -12.491 -5.720 1.00 1.00 H new ATOM 296 N PRO A 23 -10.753 -11.217 1.678 1.00 1.00 N ATOM 297 CA PRO A 23 -9.834 -12.275 2.059 1.00 1.00 C ATOM 298 C PRO A 23 -9.504 -12.205 3.551 1.00 1.00 C ATOM 299 O PRO A 23 -10.070 -11.390 4.278 1.00 1.00 O ATOM 300 CB PRO A 23 -8.615 -12.075 1.172 1.00 1.00 C ATOM 301 CG PRO A 23 -8.702 -10.647 0.660 1.00 1.00 C ATOM 302 CD PRO A 23 -10.105 -10.135 0.942 1.00 1.00 C ATOM 0 HA PRO A 23 -10.256 -13.270 1.916 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.694 -12.233 1.733 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.612 -12.786 0.346 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.960 -10.019 1.153 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.490 -10.611 -0.409 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.081 -9.216 1.528 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.638 -9.910 0.018 1.00 1.00 H new ATOM 310 N GLY A 24 -8.591 -13.071 3.964 1.00 1.00 N ATOM 311 CA GLY A 24 -7.971 -12.938 5.272 1.00 1.00 C ATOM 312 C GLY A 24 -6.976 -11.777 5.292 1.00 1.00 C ATOM 313 O GLY A 24 -5.780 -11.982 5.498 1.00 1.00 O ATOM 0 H GLY A 24 -8.265 -13.868 3.416 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.740 -12.776 6.028 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.459 -13.865 5.532 1.00 1.00 H new ATOM 317 N ALA A 25 -7.504 -10.582 5.074 1.00 1.00 N ATOM 318 CA ALA A 25 -6.665 -9.438 4.758 1.00 1.00 C ATOM 319 C ALA A 25 -6.740 -8.425 5.902 1.00 1.00 C ATOM 320 O ALA A 25 -7.609 -8.522 6.766 1.00 1.00 O ATOM 321 CB ALA A 25 -7.103 -8.839 3.420 1.00 1.00 C ATOM 0 H ALA A 25 -8.503 -10.381 5.110 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.623 -9.742 4.655 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.474 -7.981 3.182 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.004 -9.589 2.636 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.143 -8.519 3.488 1.00 1.00 H new ATOM 327 N GLN A 26 -5.816 -7.477 5.871 1.00 1.00 N ATOM 328 CA GLN A 26 -5.784 -6.430 6.878 1.00 1.00 C ATOM 329 C GLN A 26 -6.297 -5.112 6.290 1.00 1.00 C ATOM 330 O GLN A 26 -7.155 -4.459 6.880 1.00 1.00 O ATOM 331 CB GLN A 26 -4.376 -6.262 7.452 1.00 1.00 C ATOM 332 CG GLN A 26 -3.925 -7.532 8.177 1.00 1.00 C ATOM 333 CD GLN A 26 -2.470 -7.415 8.634 1.00 1.00 C ATOM 334 OE1 GLN A 26 -1.535 -7.611 7.875 1.00 1.00 O ATOM 335 NE2 GLN A 26 -2.330 -7.083 9.914 1.00 1.00 N ATOM 0 H GLN A 26 -5.083 -7.412 5.164 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.442 -6.721 7.697 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.677 -6.030 6.648 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.359 -5.419 8.143 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.567 -7.710 9.039 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -4.034 -8.391 7.515 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.155 -6.933 10.495 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -1.398 -6.978 10.315 1.00 1.00 H new ATOM 344 N CYS A 27 -5.748 -4.764 5.137 1.00 1.00 N ATOM 345 CA CYS A 27 -6.054 -3.484 4.520 1.00 1.00 C ATOM 346 C CYS A 27 -6.307 -3.718 3.029 1.00 1.00 C ATOM 347 O CYS A 27 -5.996 -4.785 2.502 1.00 1.00 O ATOM 348 CB CYS A 27 -4.941 -2.461 4.756 1.00 1.00 C ATOM 349 SG CYS A 27 -3.251 -3.070 4.402 1.00 1.00 S ATOM 0 H CYS A 27 -5.093 -5.345 4.613 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.948 -3.062 4.978 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.134 -1.586 4.136 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.983 -2.132 5.794 1.00 1.00 H new ATOM 354 N GLY A 28 -6.866 -2.701 2.390 1.00 1.00 N ATOM 355 CA GLY A 28 -7.022 -2.719 0.946 1.00 1.00 C ATOM 356 C GLY A 28 -6.114 -1.680 0.282 1.00 1.00 C ATOM 357 O GLY A 28 -5.836 -1.766 -0.913 1.00 1.00 O ATOM 0 H GLY A 28 -7.217 -1.859 2.846 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.785 -3.712 0.564 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.061 -2.517 0.687 1.00 1.00 H new ATOM 361 N GLU A 29 -5.677 -0.723 1.089 1.00 1.00 N ATOM 362 CA GLU A 29 -5.044 0.471 0.557 1.00 1.00 C ATOM 363 C GLU A 29 -3.954 0.964 1.511 1.00 1.00 C ATOM 364 O GLU A 29 -4.008 0.696 2.711 1.00 1.00 O ATOM 365 CB GLU A 29 -6.076 1.569 0.291 1.00 1.00 C ATOM 366 CG GLU A 29 -6.999 1.183 -0.867 1.00 1.00 C ATOM 367 CD GLU A 29 -7.816 2.388 -1.340 1.00 1.00 C ATOM 368 OE1 GLU A 29 -8.788 2.728 -0.563 1.00 1.00 O ATOM 369 OE2 GLU A 29 -7.521 2.958 -2.402 1.00 1.00 O ATOM 0 H GLU A 29 -5.749 -0.751 2.106 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.579 0.217 -0.396 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.667 1.743 1.190 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.566 2.504 0.059 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.407 0.793 -1.695 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.671 0.385 -0.551 1.00 1.00 H new ATOM 376 N GLY A 30 -2.990 1.673 0.943 1.00 1.00 N ATOM 377 CA GLY A 30 -1.891 2.207 1.729 1.00 1.00 C ATOM 378 C GLY A 30 -0.545 1.886 1.078 1.00 1.00 C ATOM 379 O GLY A 30 -0.421 0.899 0.355 1.00 1.00 O ATOM 0 H GLY A 30 -2.947 1.890 -0.053 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.002 3.287 1.830 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.922 1.788 2.735 1.00 1.00 H new ATOM 383 N LEU A 31 0.430 2.739 1.357 1.00 1.00 N ATOM 384 CA LEU A 31 1.749 2.587 0.766 1.00 1.00 C ATOM 385 C LEU A 31 2.382 1.288 1.267 1.00 1.00 C ATOM 386 O LEU A 31 3.104 0.619 0.529 1.00 1.00 O ATOM 387 CB LEU A 31 2.602 3.829 1.034 1.00 1.00 C ATOM 388 CG LEU A 31 2.379 5.012 0.089 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.904 4.699 -1.314 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.908 5.430 0.070 1.00 1.00 C ATOM 0 H LEU A 31 0.333 3.537 1.984 1.00 1.00 H new ATOM 0 HA LEU A 31 1.673 2.507 -0.318 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.412 4.163 2.054 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.652 3.542 0.984 1.00 1.00 H new ATOM 0 HG LEU A 31 2.950 5.861 0.465 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.733 5.556 -1.966 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.972 4.488 -1.264 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.381 3.830 -1.713 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.778 6.272 -0.609 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.296 4.593 -0.268 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.600 5.723 1.074 1.00 1.00 H new ATOM 402 N CYS A 32 2.087 0.967 2.518 1.00 1.00 N ATOM 403 CA CYS A 32 2.727 -0.161 3.172 1.00 1.00 C ATOM 404 C CYS A 32 1.756 -1.343 3.152 1.00 1.00 C ATOM 405 O CYS A 32 2.006 -2.367 3.786 1.00 1.00 O ATOM 406 CB CYS A 32 3.173 0.187 4.594 1.00 1.00 C ATOM 407 SG CYS A 32 4.091 -1.139 5.458 1.00 1.00 S ATOM 0 H CYS A 32 1.413 1.469 3.096 1.00 1.00 H new ATOM 0 HA CYS A 32 3.635 -0.429 2.632 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.800 1.078 4.555 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.292 0.443 5.183 1.00 1.00 H new ATOM 412 N CYS A 33 0.669 -1.161 2.417 1.00 1.00 N ATOM 413 CA CYS A 33 -0.339 -2.202 2.302 1.00 1.00 C ATOM 414 C CYS A 33 -0.012 -3.054 1.073 1.00 1.00 C ATOM 415 O CYS A 33 -0.361 -2.692 -0.049 1.00 1.00 O ATOM 416 CB CYS A 33 -1.751 -1.617 2.230 1.00 1.00 C ATOM 417 SG CYS A 33 -3.099 -2.845 2.373 1.00 1.00 S ATOM 0 H CYS A 33 0.464 -0.309 1.895 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.321 -2.829 3.194 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.864 -0.880 3.025 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.861 -1.086 1.285 1.00 1.00 H new ATOM 422 N GLU A 34 0.657 -4.170 1.328 1.00 1.00 N ATOM 423 CA GLU A 34 0.997 -5.097 0.263 1.00 1.00 C ATOM 424 C GLU A 34 0.285 -6.434 0.476 1.00 1.00 C ATOM 425 O GLU A 34 0.216 -6.933 1.599 1.00 1.00 O ATOM 426 CB GLU A 34 2.512 -5.292 0.168 1.00 1.00 C ATOM 427 CG GLU A 34 3.154 -4.192 -0.680 1.00 1.00 C ATOM 428 CD GLU A 34 3.121 -2.846 0.048 1.00 1.00 C ATOM 429 OE1 GLU A 34 3.618 -2.742 1.179 1.00 1.00 O ATOM 430 OE2 GLU A 34 2.553 -1.888 -0.602 1.00 1.00 O ATOM 0 H GLU A 34 0.972 -4.452 2.256 1.00 1.00 H new ATOM 0 HA GLU A 34 0.658 -4.673 -0.682 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.946 -5.286 1.168 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.730 -6.267 -0.268 1.00 1.00 H new ATOM 0 HG2 GLU A 34 4.185 -4.460 -0.909 1.00 1.00 H new ATOM 0 HG3 GLU A 34 2.628 -4.108 -1.631 1.00 1.00 H new ATOM 437 N GLN A 35 -0.225 -6.978 -0.619 1.00 1.00 N ATOM 438 CA GLN A 35 -1.014 -8.196 -0.552 1.00 1.00 C ATOM 439 C GLN A 35 -2.186 -8.017 0.417 1.00 1.00 C ATOM 440 O GLN A 35 -2.593 -8.965 1.085 1.00 1.00 O ATOM 441 CB GLN A 35 -0.148 -9.390 -0.149 1.00 1.00 C ATOM 442 CG GLN A 35 -0.794 -10.708 -0.581 1.00 1.00 C ATOM 443 CD GLN A 35 -0.680 -11.762 0.522 1.00 1.00 C ATOM 444 OE1 GLN A 35 0.104 -12.692 0.448 1.00 1.00 O ATOM 445 NE2 GLN A 35 -1.505 -11.563 1.546 1.00 1.00 N ATOM 0 H GLN A 35 -0.107 -6.597 -1.558 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.416 -8.400 -1.545 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.838 -9.298 -0.604 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.002 -9.390 0.931 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -1.844 -10.541 -0.822 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.313 -11.073 -1.489 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -2.137 -10.762 1.544 1.00 1.00 H new ATOM 0 HE22 GLN A 35 -1.506 -12.211 2.334 1.00 1.00 H new ATOM 454 N CYS A 36 -2.693 -6.794 0.461 1.00 1.00 N ATOM 455 CA CYS A 36 -3.870 -6.501 1.262 1.00 1.00 C ATOM 456 C CYS A 36 -3.497 -6.661 2.737 1.00 1.00 C ATOM 457 O CYS A 36 -4.366 -6.877 3.581 1.00 1.00 O ATOM 458 CB CYS A 36 -5.055 -7.386 0.873 1.00 1.00 C ATOM 459 SG CYS A 36 -5.340 -7.537 -0.928 1.00 1.00 S ATOM 0 H CYS A 36 -2.311 -5.995 -0.045 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.193 -5.476 1.078 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.898 -8.382 1.287 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.957 -6.987 1.337 1.00 1.00 H new ATOM 464 N LYS A 37 -2.205 -6.550 3.004 1.00 1.00 N ATOM 465 CA LYS A 37 -1.692 -6.799 4.341 1.00 1.00 C ATOM 466 C LYS A 37 -0.589 -5.787 4.657 1.00 1.00 C ATOM 467 O LYS A 37 -0.070 -5.128 3.757 1.00 1.00 O ATOM 468 CB LYS A 37 -1.247 -8.257 4.480 1.00 1.00 C ATOM 469 CG LYS A 37 -2.456 -9.193 4.565 1.00 1.00 C ATOM 470 CD LYS A 37 -2.020 -10.623 4.889 1.00 1.00 C ATOM 471 CE LYS A 37 -1.828 -10.809 6.395 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.453 -12.209 6.701 1.00 1.00 N ATOM 0 H LYS A 37 -1.497 -6.291 2.317 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.477 -6.656 5.083 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.627 -8.535 3.628 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.632 -8.370 5.373 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.144 -8.836 5.332 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.998 -9.180 3.619 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -2.768 -11.327 4.524 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.089 -10.850 4.369 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -1.054 -10.132 6.755 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.748 -10.550 6.920 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -1.327 -12.318 7.727 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -2.205 -12.849 6.375 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -0.564 -12.444 6.216 1.00 1.00 H new ATOM 485 N PHE A 38 -0.263 -5.697 5.938 1.00 1.00 N ATOM 486 CA PHE A 38 0.734 -4.741 6.390 1.00 1.00 C ATOM 487 C PHE A 38 2.149 -5.286 6.188 1.00 1.00 C ATOM 488 O PHE A 38 2.576 -6.195 6.899 1.00 1.00 O ATOM 489 CB PHE A 38 0.494 -4.519 7.885 1.00 1.00 C ATOM 490 CG PHE A 38 -0.716 -3.638 8.197 1.00 1.00 C ATOM 491 CD1 PHE A 38 -1.915 -3.894 7.606 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.595 -2.598 9.066 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.038 -3.075 7.896 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.718 -1.779 9.355 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.916 -2.035 8.764 1.00 1.00 C ATOM 0 H PHE A 38 -0.671 -6.270 6.677 1.00 1.00 H new ATOM 0 HA PHE A 38 0.646 -3.815 5.821 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.360 -5.487 8.369 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.383 -4.065 8.322 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.012 -4.720 6.917 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.356 -2.395 9.536 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -3.990 -3.278 7.427 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.621 -0.953 10.044 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.771 -1.412 8.984 1.00 1.00 H new ATOM 505 N SER A 39 2.838 -4.709 5.215 1.00 1.00 N ATOM 506 CA SER A 39 4.160 -5.187 4.848 1.00 1.00 C ATOM 507 C SER A 39 5.104 -5.090 6.049 1.00 1.00 C ATOM 508 O SER A 39 4.842 -4.341 6.989 1.00 1.00 O ATOM 509 CB SER A 39 4.723 -4.397 3.665 1.00 1.00 C ATOM 510 OG SER A 39 6.139 -4.254 3.743 1.00 1.00 O ATOM 0 H SER A 39 2.505 -3.914 4.669 1.00 1.00 H new ATOM 0 HA SER A 39 4.074 -6.230 4.545 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.460 -4.901 2.735 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.260 -3.411 3.635 1.00 1.00 H new ATOM 0 HG SER A 39 6.363 -3.322 3.945 1.00 1.00 H new ATOM 516 N ARG A 40 6.180 -5.858 5.979 1.00 1.00 N ATOM 517 CA ARG A 40 7.114 -5.941 7.089 1.00 1.00 C ATOM 518 C ARG A 40 7.984 -4.684 7.146 1.00 1.00 C ATOM 519 O ARG A 40 8.273 -4.077 6.115 1.00 1.00 O ATOM 520 CB ARG A 40 8.014 -7.171 6.960 1.00 1.00 C ATOM 521 CG ARG A 40 9.047 -6.980 5.848 1.00 1.00 C ATOM 522 CD ARG A 40 9.813 -8.278 5.581 1.00 1.00 C ATOM 523 NE ARG A 40 10.590 -8.661 6.782 1.00 1.00 N ATOM 524 CZ ARG A 40 11.741 -8.065 7.161 1.00 1.00 C ATOM 525 NH1 ARG A 40 12.278 -7.076 6.415 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.332 -8.462 8.272 1.00 1.00 N ATOM 0 H ARG A 40 6.427 -6.429 5.171 1.00 1.00 H new ATOM 0 HA ARG A 40 6.532 -6.025 8.007 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.523 -7.355 7.906 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.406 -8.051 6.749 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.548 -6.654 4.935 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.746 -6.192 6.128 1.00 1.00 H new ATOM 0 HD2 ARG A 40 9.116 -9.074 5.319 1.00 1.00 H new ATOM 0 HD3 ARG A 40 10.482 -8.147 4.731 1.00 1.00 H new ATOM 0 HE ARG A 40 10.233 -9.423 7.359 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.814 -6.774 5.558 1.00 1.00 H new ATOM 0 HH12 ARG A 40 13.148 -6.631 6.708 1.00 1.00 H new ATOM 0 HH21 ARG A 40 11.919 -9.209 8.831 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.202 -8.022 8.572 1.00 1.00 H new ATOM 539 N ALA A 41 8.378 -4.329 8.360 1.00 1.00 N ATOM 540 CA ALA A 41 9.165 -3.126 8.571 1.00 1.00 C ATOM 541 C ALA A 41 10.524 -3.286 7.889 1.00 1.00 C ATOM 542 O ALA A 41 11.210 -4.287 8.090 1.00 1.00 O ATOM 543 CB ALA A 41 9.291 -2.856 10.071 1.00 1.00 C ATOM 0 H ALA A 41 8.167 -4.854 9.209 1.00 1.00 H new ATOM 0 HA ALA A 41 8.674 -2.261 8.125 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.881 -1.954 10.230 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.299 -2.721 10.501 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.783 -3.701 10.553 1.00 1.00 H new ATOM 549 N GLY A 42 10.876 -2.283 7.098 1.00 1.00 N ATOM 550 CA GLY A 42 12.148 -2.295 6.394 1.00 1.00 C ATOM 551 C GLY A 42 11.935 -2.295 4.879 1.00 1.00 C ATOM 552 O GLY A 42 12.781 -1.807 4.131 1.00 1.00 O ATOM 0 H GLY A 42 10.303 -1.456 6.929 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.736 -1.424 6.682 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.720 -3.176 6.685 1.00 1.00 H new ATOM 556 N LYS A 43 10.802 -2.847 4.472 1.00 1.00 N ATOM 557 CA LYS A 43 10.466 -2.911 3.061 1.00 1.00 C ATOM 558 C LYS A 43 10.122 -1.508 2.558 1.00 1.00 C ATOM 559 O LYS A 43 9.431 -0.752 3.239 1.00 1.00 O ATOM 560 CB LYS A 43 9.357 -3.939 2.819 1.00 1.00 C ATOM 561 CG LYS A 43 9.433 -4.504 1.400 1.00 1.00 C ATOM 562 CD LYS A 43 8.048 -4.544 0.751 1.00 1.00 C ATOM 563 CE LYS A 43 7.581 -3.138 0.371 1.00 1.00 C ATOM 564 NZ LYS A 43 6.421 -3.206 -0.545 1.00 1.00 N ATOM 0 H LYS A 43 10.105 -3.254 5.095 1.00 1.00 H new ATOM 0 HA LYS A 43 11.322 -3.257 2.482 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.444 -4.750 3.542 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.384 -3.474 2.977 1.00 1.00 H new ATOM 0 HG2 LYS A 43 10.104 -3.892 0.797 1.00 1.00 H new ATOM 0 HG3 LYS A 43 9.855 -5.509 1.427 1.00 1.00 H new ATOM 0 HD2 LYS A 43 8.077 -5.174 -0.138 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.333 -4.995 1.439 1.00 1.00 H new ATOM 0 HE2 LYS A 43 7.310 -2.583 1.269 1.00 1.00 H new ATOM 0 HE3 LYS A 43 8.397 -2.594 -0.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 6.696 -2.845 -1.481 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 6.106 -4.193 -0.634 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 5.644 -2.628 -0.165 1.00 1.00 H new ATOM 577 N ILE A 44 10.620 -1.201 1.369 1.00 1.00 N ATOM 578 CA ILE A 44 10.537 0.153 0.850 1.00 1.00 C ATOM 579 C ILE A 44 9.089 0.457 0.461 1.00 1.00 C ATOM 580 O ILE A 44 8.517 -0.215 -0.396 1.00 1.00 O ATOM 581 CB ILE A 44 11.534 0.351 -0.294 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.941 -0.079 0.126 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.504 1.793 -0.805 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.298 0.482 1.503 1.00 1.00 C ATOM 0 H ILE A 44 11.082 -1.867 0.750 1.00 1.00 H new ATOM 0 HA ILE A 44 10.820 0.873 1.618 1.00 1.00 H new ATOM 0 HB ILE A 44 11.235 -0.290 -1.123 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.002 -1.167 0.146 1.00 1.00 H new ATOM 0 HG13 ILE A 44 13.666 0.267 -0.611 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.222 1.906 -1.617 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.504 2.029 -1.169 1.00 1.00 H new ATOM 0 HG23 ILE A 44 11.765 2.472 0.007 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.303 0.161 1.777 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.260 1.571 1.473 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.586 0.114 2.242 1.00 1.00 H new ATOM 596 N CYS A 45 8.536 1.473 1.110 1.00 1.00 N ATOM 597 CA CYS A 45 7.162 1.867 0.851 1.00 1.00 C ATOM 598 C CYS A 45 7.170 2.964 -0.215 1.00 1.00 C ATOM 599 O CYS A 45 6.209 3.109 -0.970 1.00 1.00 O ATOM 600 CB CYS A 45 6.453 2.319 2.130 1.00 1.00 C ATOM 601 SG CYS A 45 7.264 3.706 3.007 1.00 1.00 S ATOM 0 H CYS A 45 9.015 2.034 1.814 1.00 1.00 H new ATOM 0 HA CYS A 45 6.598 1.010 0.484 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.434 2.612 1.879 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.382 1.470 2.809 1.00 1.00 H new ATOM 606 N ARG A 46 8.265 3.710 -0.245 1.00 1.00 N ATOM 607 CA ARG A 46 8.358 4.872 -1.111 1.00 1.00 C ATOM 608 C ARG A 46 9.798 5.063 -1.592 1.00 1.00 C ATOM 609 O ARG A 46 10.741 4.871 -0.826 1.00 1.00 O ATOM 610 CB ARG A 46 7.896 6.138 -0.387 1.00 1.00 C ATOM 611 CG ARG A 46 7.435 7.203 -1.383 1.00 1.00 C ATOM 612 CD ARG A 46 6.778 8.381 -0.662 1.00 1.00 C ATOM 613 NE ARG A 46 5.518 7.941 -0.020 1.00 1.00 N ATOM 614 CZ ARG A 46 5.325 7.896 1.315 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.379 7.889 2.160 1.00 1.00 N ATOM 616 NH2 ARG A 46 4.092 7.860 1.783 1.00 1.00 N ATOM 0 H ARG A 46 9.097 3.531 0.318 1.00 1.00 H new ATOM 0 HA ARG A 46 7.706 4.699 -1.967 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.080 5.894 0.294 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.711 6.532 0.220 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.287 7.557 -1.963 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.729 6.765 -2.089 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.458 8.783 0.089 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.574 9.184 -1.370 1.00 1.00 H new ATOM 0 HE ARG A 46 4.748 7.654 -0.624 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.329 7.918 1.790 1.00 1.00 H new ATOM 0 HH12 ARG A 46 6.225 7.855 3.168 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.301 7.866 1.138 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.929 7.826 2.789 1.00 1.00 H new ATOM 629 N ILE A 47 9.921 5.438 -2.857 1.00 1.00 N ATOM 630 CA ILE A 47 11.230 5.651 -3.449 1.00 1.00 C ATOM 631 C ILE A 47 11.723 7.056 -3.096 1.00 1.00 C ATOM 632 O ILE A 47 10.964 8.021 -3.176 1.00 1.00 O ATOM 633 CB ILE A 47 11.189 5.375 -4.954 1.00 1.00 C ATOM 634 CG1 ILE A 47 10.502 4.039 -5.247 1.00 1.00 C ATOM 635 CG2 ILE A 47 12.591 5.443 -5.563 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.114 2.912 -4.412 1.00 1.00 C ATOM 0 H ILE A 47 9.136 5.600 -3.488 1.00 1.00 H new ATOM 0 HA ILE A 47 11.953 4.946 -3.038 1.00 1.00 H new ATOM 0 HB ILE A 47 10.594 6.155 -5.428 1.00 1.00 H new ATOM 0 HG12 ILE A 47 9.437 4.119 -5.031 1.00 1.00 H new ATOM 0 HG13 ILE A 47 10.595 3.803 -6.307 1.00 1.00 H new ATOM 0 HG21 ILE A 47 12.533 5.243 -6.633 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.010 6.436 -5.402 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.230 4.698 -5.089 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.607 1.974 -4.640 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.174 2.819 -4.648 1.00 1.00 H new ATOM 0 HD13 ILE A 47 10.997 3.140 -3.352 1.00 1.00 H new ATOM 648 N PRO A 48 13.023 7.128 -2.703 1.00 1.00 N ATOM 649 CA PRO A 48 13.650 8.408 -2.424 1.00 1.00 C ATOM 650 C PRO A 48 13.964 9.160 -3.718 1.00 1.00 C ATOM 651 O PRO A 48 14.165 8.544 -4.765 1.00 1.00 O ATOM 652 CB PRO A 48 14.893 8.069 -1.617 1.00 1.00 C ATOM 653 CG PRO A 48 15.165 6.595 -1.872 1.00 1.00 C ATOM 654 CD PRO A 48 13.926 5.996 -2.515 1.00 1.00 C ATOM 0 HA PRO A 48 13.000 9.082 -1.866 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.739 8.682 -1.927 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.734 8.259 -0.556 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.030 6.474 -2.524 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.396 6.082 -0.938 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.165 5.518 -3.465 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.478 5.234 -1.878 1.00 1.00 H new ATOM 662 N ARG A 49 13.997 10.479 -3.606 1.00 1.00 N ATOM 663 CA ARG A 49 14.626 11.302 -4.626 1.00 1.00 C ATOM 664 C ARG A 49 15.315 12.508 -3.983 1.00 1.00 C ATOM 665 O ARG A 49 14.997 12.881 -2.855 1.00 1.00 O ATOM 666 CB ARG A 49 13.600 11.793 -5.648 1.00 1.00 C ATOM 667 CG ARG A 49 12.424 12.485 -4.956 1.00 1.00 C ATOM 668 CD ARG A 49 11.262 11.512 -4.745 1.00 1.00 C ATOM 669 NE ARG A 49 10.194 12.162 -3.955 1.00 1.00 N ATOM 670 CZ ARG A 49 9.126 11.512 -3.446 1.00 1.00 C ATOM 671 NH1 ARG A 49 8.989 10.180 -3.618 1.00 1.00 N ATOM 672 NH2 ARG A 49 8.217 12.198 -2.777 1.00 1.00 N ATOM 0 H ARG A 49 13.598 10.999 -2.824 1.00 1.00 H new ATOM 0 HA ARG A 49 15.366 10.687 -5.139 1.00 1.00 H new ATOM 0 HB2 ARG A 49 14.076 12.485 -6.343 1.00 1.00 H new ATOM 0 HB3 ARG A 49 13.236 10.951 -6.236 1.00 1.00 H new ATOM 0 HG2 ARG A 49 12.747 12.885 -3.995 1.00 1.00 H new ATOM 0 HG3 ARG A 49 12.090 13.331 -5.557 1.00 1.00 H new ATOM 0 HD2 ARG A 49 10.868 11.189 -5.709 1.00 1.00 H new ATOM 0 HD3 ARG A 49 11.614 10.619 -4.230 1.00 1.00 H new ATOM 0 HE ARG A 49 10.269 13.165 -3.784 1.00 1.00 H new ATOM 0 HH11 ARG A 49 9.695 9.657 -4.136 1.00 1.00 H new ATOM 0 HH12 ARG A 49 8.179 9.696 -3.230 1.00 1.00 H new ATOM 0 HH21 ARG A 49 8.328 13.204 -2.651 1.00 1.00 H new ATOM 0 HH22 ARG A 49 7.404 11.722 -2.386 1.00 1.00 H new ATOM 685 N GLY A 50 16.245 13.084 -4.730 1.00 1.00 N ATOM 686 CA GLY A 50 17.061 14.166 -4.205 1.00 1.00 C ATOM 687 C GLY A 50 18.270 13.622 -3.442 1.00 1.00 C ATOM 688 O GLY A 50 19.196 13.080 -4.044 1.00 1.00 O ATOM 0 H GLY A 50 16.452 12.822 -5.694 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.399 14.801 -5.024 1.00 1.00 H new ATOM 0 HA3 GLY A 50 16.461 14.791 -3.544 1.00 1.00 H new ATOM 692 N ASP A 51 18.222 13.783 -2.128 1.00 1.00 N ATOM 693 CA ASP A 51 19.169 13.108 -1.256 1.00 1.00 C ATOM 694 C ASP A 51 18.464 12.707 0.041 1.00 1.00 C ATOM 695 O ASP A 51 19.097 12.615 1.092 1.00 1.00 O ATOM 696 CB ASP A 51 20.337 14.028 -0.895 1.00 1.00 C ATOM 697 CG ASP A 51 21.555 13.322 -0.297 1.00 1.00 C ATOM 698 OD1 ASP A 51 21.645 12.085 -0.305 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.450 14.105 0.201 1.00 1.00 O ATOM 0 H ASP A 51 17.542 14.371 -1.646 1.00 1.00 H new ATOM 0 HA ASP A 51 19.549 12.233 -1.783 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.650 14.562 -1.792 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.985 14.776 -0.185 1.00 1.00 H new ATOM 704 N MET A 52 17.164 12.480 -0.074 1.00 1.00 N ATOM 705 CA MET A 52 16.371 12.067 1.071 1.00 1.00 C ATOM 706 C MET A 52 16.273 10.542 1.148 1.00 1.00 C ATOM 707 O MET A 52 16.427 9.854 0.139 1.00 1.00 O ATOM 708 CB MET A 52 14.967 12.663 0.962 1.00 1.00 C ATOM 709 CG MET A 52 14.050 11.760 0.135 1.00 1.00 C ATOM 710 SD MET A 52 12.549 12.632 -0.282 1.00 1.00 S ATOM 711 CE MET A 52 11.455 11.250 -0.561 1.00 1.00 C ATOM 0 H MET A 52 16.640 12.574 -0.944 1.00 1.00 H new ATOM 0 HA MET A 52 16.859 12.428 1.976 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.547 12.798 1.959 1.00 1.00 H new ATOM 0 HB3 MET A 52 15.022 13.650 0.503 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.561 11.444 -0.774 1.00 1.00 H new ATOM 0 HG3 MET A 52 13.812 10.857 0.697 1.00 1.00 H new ATOM 0 HE1 MET A 52 10.423 11.567 -0.411 1.00 1.00 H new ATOM 0 HE2 MET A 52 11.579 10.888 -1.582 1.00 1.00 H new ATOM 0 HE3 MET A 52 11.694 10.450 0.139 1.00 1.00 H new ATOM 721 N PRO A 53 16.013 10.045 2.387 1.00 1.00 N ATOM 722 CA PRO A 53 16.142 8.624 2.665 1.00 1.00 C ATOM 723 C PRO A 53 14.972 7.839 2.066 1.00 1.00 C ATOM 724 O PRO A 53 13.889 8.388 1.870 1.00 1.00 O ATOM 725 CB PRO A 53 16.210 8.525 4.181 1.00 1.00 C ATOM 726 CG PRO A 53 15.652 9.837 4.710 1.00 1.00 C ATOM 727 CD PRO A 53 15.591 10.817 3.551 1.00 1.00 C ATOM 0 HA PRO A 53 17.030 8.185 2.210 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.627 7.678 4.544 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.236 8.373 4.517 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.660 9.686 5.135 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.285 10.227 5.507 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.584 11.212 3.420 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.248 11.670 3.719 1.00 1.00 H new ATOM 735 N ASP A 54 15.232 6.570 1.793 1.00 1.00 N ATOM 736 CA ASP A 54 14.167 5.650 1.431 1.00 1.00 C ATOM 737 C ASP A 54 13.200 5.507 2.608 1.00 1.00 C ATOM 738 O ASP A 54 13.622 5.244 3.733 1.00 1.00 O ATOM 739 CB ASP A 54 14.724 4.262 1.107 1.00 1.00 C ATOM 740 CG ASP A 54 15.718 3.709 2.131 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.262 4.454 2.959 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.930 2.438 2.053 1.00 1.00 O ATOM 0 H ASP A 54 16.164 6.157 1.815 1.00 1.00 H new ATOM 0 HA ASP A 54 13.661 6.050 0.553 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.891 3.564 1.018 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.212 4.301 0.133 1.00 1.00 H new ATOM 747 N ASP A 55 11.923 5.688 2.309 1.00 1.00 N ATOM 748 CA ASP A 55 10.889 5.547 3.321 1.00 1.00 C ATOM 749 C ASP A 55 10.511 4.070 3.455 1.00 1.00 C ATOM 750 O ASP A 55 10.247 3.400 2.458 1.00 1.00 O ATOM 751 CB ASP A 55 9.630 6.324 2.934 1.00 1.00 C ATOM 752 CG ASP A 55 8.852 6.923 4.108 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.787 6.173 5.157 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.335 8.047 4.026 1.00 1.00 O ATOM 0 H ASP A 55 11.580 5.931 1.380 1.00 1.00 H new ATOM 0 HA ASP A 55 11.280 5.939 4.260 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.913 7.130 2.256 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.967 5.659 2.380 1.00 1.00 H new ATOM 759 N ARG A 56 10.495 3.608 4.696 1.00 1.00 N ATOM 760 CA ARG A 56 10.438 2.180 4.962 1.00 1.00 C ATOM 761 C ARG A 56 9.165 1.835 5.738 1.00 1.00 C ATOM 762 O ARG A 56 8.657 2.657 6.499 1.00 1.00 O ATOM 763 CB ARG A 56 11.656 1.719 5.763 1.00 1.00 C ATOM 764 CG ARG A 56 12.921 1.741 4.901 1.00 1.00 C ATOM 765 CD ARG A 56 14.174 1.578 5.762 1.00 1.00 C ATOM 766 NE ARG A 56 15.380 1.573 4.905 1.00 1.00 N ATOM 767 CZ ARG A 56 16.645 1.606 5.376 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.882 1.569 6.705 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.646 1.676 4.519 1.00 1.00 N ATOM 0 H ARG A 56 10.520 4.196 5.529 1.00 1.00 H new ATOM 0 HA ARG A 56 10.434 1.664 4.002 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.791 2.366 6.630 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.487 0.711 6.141 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.876 0.940 4.163 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.974 2.680 4.350 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.236 2.390 6.486 1.00 1.00 H new ATOM 0 HD3 ARG A 56 14.117 0.649 6.329 1.00 1.00 H new ATOM 0 HE ARG A 56 15.247 1.543 3.894 1.00 1.00 H new ATOM 0 HH11 ARG A 56 16.103 1.516 7.361 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.840 1.594 7.053 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.458 1.704 3.517 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.607 1.702 4.859 1.00 1.00 H new ATOM 782 N CYS A 57 8.687 0.619 5.518 1.00 1.00 N ATOM 783 CA CYS A 57 7.483 0.157 6.186 1.00 1.00 C ATOM 784 C CYS A 57 7.739 0.161 7.695 1.00 1.00 C ATOM 785 O CYS A 57 8.887 0.105 8.133 1.00 1.00 O ATOM 786 CB CYS A 57 7.052 -1.224 5.685 1.00 1.00 C ATOM 787 SG CYS A 57 5.836 -1.197 4.318 1.00 1.00 S ATOM 0 H CYS A 57 9.112 -0.060 4.887 1.00 1.00 H new ATOM 0 HA CYS A 57 6.656 0.829 5.956 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.937 -1.768 5.355 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.628 -1.782 6.520 1.00 1.00 H new ATOM 792 N THR A 58 6.651 0.228 8.448 1.00 1.00 N ATOM 793 CA THR A 58 6.743 0.480 9.876 1.00 1.00 C ATOM 794 C THR A 58 6.482 -0.806 10.663 1.00 1.00 C ATOM 795 O THR A 58 6.709 -0.856 11.870 1.00 1.00 O ATOM 796 CB THR A 58 5.772 1.611 10.220 1.00 1.00 C ATOM 797 OG1 THR A 58 5.995 2.582 9.202 1.00 1.00 O ATOM 798 CG2 THR A 58 6.151 2.334 11.515 1.00 1.00 C ATOM 0 H THR A 58 5.701 0.112 8.096 1.00 1.00 H new ATOM 0 HA THR A 58 7.747 0.797 10.158 1.00 1.00 H new ATOM 0 HB THR A 58 4.763 1.208 10.311 1.00 1.00 H new ATOM 0 HG1 THR A 58 6.932 2.869 9.223 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.430 3.127 11.713 1.00 1.00 H new ATOM 0 HG22 THR A 58 6.147 1.625 12.342 1.00 1.00 H new ATOM 0 HG23 THR A 58 7.147 2.766 11.413 1.00 1.00 H new ATOM 806 N GLY A 59 6.008 -1.814 9.945 1.00 1.00 N ATOM 807 CA GLY A 59 5.549 -3.036 10.584 1.00 1.00 C ATOM 808 C GLY A 59 4.485 -2.735 11.642 1.00 1.00 C ATOM 809 O GLY A 59 4.639 -3.104 12.806 1.00 1.00 O ATOM 0 H GLY A 59 5.932 -1.810 8.928 1.00 1.00 H new ATOM 0 HA2 GLY A 59 5.139 -3.712 9.833 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.393 -3.548 11.047 1.00 1.00 H new ATOM 813 N GLN A 60 3.429 -2.067 11.201 1.00 1.00 N ATOM 814 CA GLN A 60 2.579 -1.323 12.115 1.00 1.00 C ATOM 815 C GLN A 60 1.364 -0.762 11.372 1.00 1.00 C ATOM 816 O GLN A 60 0.236 -0.874 11.847 1.00 1.00 O ATOM 817 CB GLN A 60 3.364 -0.204 12.804 1.00 1.00 C ATOM 818 CG GLN A 60 3.565 -0.512 14.290 1.00 1.00 C ATOM 819 CD GLN A 60 4.606 0.425 14.908 1.00 1.00 C ATOM 820 OE1 GLN A 60 4.295 1.316 15.681 1.00 1.00 O ATOM 821 NE2 GLN A 60 5.854 0.175 14.525 1.00 1.00 N ATOM 0 H GLN A 60 3.143 -2.026 10.223 1.00 1.00 H new ATOM 0 HA GLN A 60 2.225 -2.005 12.888 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.333 -0.083 12.319 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.832 0.741 12.693 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.617 -0.408 14.818 1.00 1.00 H new ATOM 0 HG3 GLN A 60 3.885 -1.547 14.411 1.00 1.00 H new ATOM 0 HE21 GLN A 60 6.045 -0.587 13.875 1.00 1.00 H new ATOM 0 HE22 GLN A 60 6.621 0.745 14.882 1.00 1.00 H new ATOM 830 N SER A 61 1.637 -0.170 10.219 1.00 1.00 N ATOM 831 CA SER A 61 0.716 0.787 9.633 1.00 1.00 C ATOM 832 C SER A 61 0.537 0.497 8.141 1.00 1.00 C ATOM 833 O SER A 61 1.486 0.101 7.465 1.00 1.00 O ATOM 834 CB SER A 61 1.206 2.222 9.839 1.00 1.00 C ATOM 835 OG SER A 61 2.544 2.400 9.383 1.00 1.00 O ATOM 0 H SER A 61 2.484 -0.335 9.675 1.00 1.00 H new ATOM 0 HA SER A 61 -0.246 0.685 10.135 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.548 2.910 9.308 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.147 2.477 10.897 1.00 1.00 H new ATOM 0 HG SER A 61 2.534 2.730 8.460 1.00 1.00 H new ATOM 841 N ALA A 62 -0.684 0.706 7.672 1.00 1.00 N ATOM 842 CA ALA A 62 -0.995 0.484 6.270 1.00 1.00 C ATOM 843 C ALA A 62 -0.407 1.623 5.434 1.00 1.00 C ATOM 844 O ALA A 62 0.079 1.399 4.328 1.00 1.00 O ATOM 845 CB ALA A 62 -2.510 0.355 6.098 1.00 1.00 C ATOM 0 H ALA A 62 -1.470 1.027 8.238 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.547 -0.446 5.920 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.744 0.188 5.047 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.873 -0.487 6.688 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -2.994 1.271 6.437 1.00 1.00 H new ATOM 851 N ASP A 63 -0.472 2.822 5.997 1.00 1.00 N ATOM 852 CA ASP A 63 0.190 3.966 5.398 1.00 1.00 C ATOM 853 C ASP A 63 1.604 4.089 5.971 1.00 1.00 C ATOM 854 O ASP A 63 1.861 3.664 7.096 1.00 1.00 O ATOM 855 CB ASP A 63 -0.561 5.263 5.710 1.00 1.00 C ATOM 856 CG ASP A 63 0.149 6.544 5.267 1.00 1.00 C ATOM 857 OD1 ASP A 63 0.199 6.863 4.069 1.00 1.00 O ATOM 858 OD2 ASP A 63 0.671 7.237 6.222 1.00 1.00 O ATOM 0 H ASP A 63 -0.974 3.024 6.862 1.00 1.00 H new ATOM 0 HA ASP A 63 0.215 3.814 4.319 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -1.539 5.223 5.230 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -0.735 5.315 6.785 1.00 1.00 H new ATOM 863 N CYS A 64 2.484 4.673 5.170 1.00 1.00 N ATOM 864 CA CYS A 64 3.847 4.919 5.608 1.00 1.00 C ATOM 865 C CYS A 64 3.892 6.287 6.292 1.00 1.00 C ATOM 866 O CYS A 64 3.239 7.229 5.847 1.00 1.00 O ATOM 867 CB CYS A 64 4.840 4.828 4.448 1.00 1.00 C ATOM 868 SG CYS A 64 6.330 3.824 4.790 1.00 1.00 S ATOM 0 H CYS A 64 2.279 4.983 4.220 1.00 1.00 H new ATOM 0 HA CYS A 64 4.148 4.148 6.318 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.328 4.409 3.582 1.00 1.00 H new ATOM 0 HB3 CYS A 64 5.153 5.836 4.176 1.00 1.00 H new ATOM 873 N PRO A 65 4.690 6.355 7.391 1.00 1.00 N ATOM 874 CA PRO A 65 4.894 7.611 8.092 1.00 1.00 C ATOM 875 C PRO A 65 5.834 8.530 7.309 1.00 1.00 C ATOM 876 O PRO A 65 5.389 9.478 6.667 1.00 1.00 O ATOM 877 CB PRO A 65 5.444 7.218 9.453 1.00 1.00 C ATOM 878 CG PRO A 65 5.964 5.797 9.297 1.00 1.00 C ATOM 879 CD PRO A 65 5.417 5.241 7.993 1.00 1.00 C ATOM 0 HA PRO A 65 3.974 8.186 8.201 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.241 7.894 9.762 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.669 7.269 10.217 1.00 1.00 H new ATOM 0 HG2 PRO A 65 7.054 5.788 9.288 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.647 5.180 10.138 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.220 4.895 7.342 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.760 4.389 8.170 1.00 1.00 H new ATOM 887 N ARG A 66 7.119 8.215 7.390 1.00 1.00 N ATOM 888 CA ARG A 66 8.149 9.175 7.033 1.00 1.00 C ATOM 889 C ARG A 66 9.513 8.487 6.950 1.00 1.00 C ATOM 890 O ARG A 66 10.254 8.682 5.988 1.00 1.00 O ATOM 891 CB ARG A 66 8.222 10.311 8.055 1.00 1.00 C ATOM 892 CG ARG A 66 9.197 11.398 7.599 1.00 1.00 C ATOM 893 CD ARG A 66 9.173 12.593 8.555 1.00 1.00 C ATOM 894 NE ARG A 66 7.870 13.290 8.461 1.00 1.00 N ATOM 895 CZ ARG A 66 7.550 14.167 7.487 1.00 1.00 C ATOM 896 NH1 ARG A 66 8.418 14.428 6.486 1.00 1.00 N ATOM 897 NH2 ARG A 66 6.375 14.767 7.526 1.00 1.00 N ATOM 0 H ARG A 66 7.470 7.308 7.698 1.00 1.00 H new ATOM 0 HA ARG A 66 7.888 9.592 6.060 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.231 10.742 8.196 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.538 9.916 9.021 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.206 10.989 7.548 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.936 11.727 6.593 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.341 12.255 9.577 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.982 13.282 8.310 1.00 1.00 H new ATOM 0 HE ARG A 66 7.171 13.095 9.177 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.324 13.961 6.462 1.00 1.00 H new ATOM 0 HH12 ARG A 66 8.167 15.093 5.754 1.00 1.00 H new ATOM 0 HH21 ARG A 66 5.724 14.565 8.285 1.00 1.00 H new ATOM 0 HH22 ARG A 66 6.118 15.433 6.797 1.00 1.00 H new ATOM 910 N TYR A 67 9.802 7.694 7.971 1.00 1.00 N ATOM 911 CA TYR A 67 10.882 6.725 7.884 1.00 1.00 C ATOM 912 C TYR A 67 10.747 5.655 8.969 1.00 1.00 C ATOM 913 O TYR A 67 10.299 5.942 10.078 1.00 1.00 O ATOM 914 CB TYR A 67 12.174 7.510 8.118 1.00 1.00 C ATOM 915 CG TYR A 67 13.444 6.663 8.025 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.952 6.316 6.790 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.080 6.244 9.176 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.148 5.518 6.702 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.275 5.445 9.088 1.00 1.00 C ATOM 920 CZ TYR A 67 15.750 5.122 7.855 1.00 1.00 C ATOM 921 OH TYR A 67 16.879 4.368 7.772 1.00 1.00 O ATOM 0 H TYR A 67 9.307 7.702 8.863 1.00 1.00 H new ATOM 0 HA TYR A 67 10.868 6.221 6.917 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.234 8.317 7.388 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.131 7.974 9.103 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.453 6.643 5.890 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.682 6.515 10.142 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.557 5.241 5.742 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.782 5.110 9.981 1.00 1.00 H new ATOM 0 HH TYR A 67 17.200 4.159 8.674 1.00 1.00 H new ATOM 931 N HIS A 68 11.142 4.441 8.611 1.00 1.00 N ATOM 932 CA HIS A 68 11.068 3.326 9.538 1.00 1.00 C ATOM 933 C HIS A 68 9.660 3.244 10.132 1.00 1.00 C ATOM 934 O HIS A 68 9.574 3.029 11.361 1.00 1.00 O ATOM 935 CB HIS A 68 12.156 3.436 10.607 1.00 1.00 C ATOM 936 CG HIS A 68 12.387 2.160 11.382 1.00 1.00 C ATOM 937 ND1 HIS A 68 13.060 1.073 10.854 1.00 1.00 N ATOM 938 CD2 HIS A 68 12.028 1.810 12.651 1.00 1.00 C ATOM 939 CE1 HIS A 68 13.098 0.117 11.770 1.00 1.00 C ATOM 940 NE2 HIS A 68 12.457 0.576 12.884 1.00 1.00 N ATOM 941 OXT HIS A 68 8.702 3.399 9.344 1.00 1.00 O ATOM 0 H HIS A 68 11.514 4.206 7.691 1.00 1.00 H new ATOM 0 HA HIS A 68 11.255 2.393 9.006 1.00 1.00 H new ATOM 0 HB2 HIS A 68 13.090 3.734 10.131 1.00 1.00 H new ATOM 0 HB3 HIS A 68 11.887 4.229 11.305 1.00 1.00 H new ATOM 0 HD2 HIS A 68 11.486 2.432 13.348 1.00 1.00 H new ATOM 0 HE1 HIS A 68 13.556 -0.855 11.655 1.00 1.00 H new ATOM 0 HE2 HIS A 68 12.329 0.056 13.752 1.00 1.00 H new