USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 456 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -144:sc= 0.0514 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00893 USER MOD Single : A 11 ASN : amide:sc= -0.576 K(o=-0.58,f=-2.8!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.9! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -74:sc= -3.34! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -131:sc= -0.15 (180deg=-0.837) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.349 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0.0805 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.225 K(o=-0.22,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.253 -8.522 -3.020 1.00 0.00 N ATOM 2 CA GLY A 1 13.009 -7.249 -3.191 1.00 0.00 C ATOM 3 C GLY A 1 12.039 -6.126 -3.562 1.00 0.00 C ATOM 4 O GLY A 1 10.881 -6.146 -3.193 1.00 0.00 O ATOM 0 H1 GLY A 1 12.677 -9.077 -2.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.262 -8.309 -2.788 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.291 -9.070 -3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.536 -7.000 -2.270 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.764 -7.364 -3.969 1.00 0.00 H new ATOM 10 N LYS A 2 12.502 -5.146 -4.289 1.00 0.00 N ATOM 11 CA LYS A 2 11.605 -4.022 -4.682 1.00 0.00 C ATOM 12 C LYS A 2 11.098 -3.310 -3.427 1.00 0.00 C ATOM 13 O LYS A 2 10.036 -3.608 -2.919 1.00 0.00 O ATOM 14 CB LYS A 2 10.414 -4.567 -5.474 1.00 0.00 C ATOM 15 CG LYS A 2 10.866 -4.954 -6.884 1.00 0.00 C ATOM 16 CD LYS A 2 9.678 -5.524 -7.662 1.00 0.00 C ATOM 17 CE LYS A 2 10.184 -6.511 -8.716 1.00 0.00 C ATOM 18 NZ LYS A 2 9.406 -7.780 -8.622 1.00 0.00 N ATOM 0 H LYS A 2 13.462 -5.075 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 2 12.160 -3.318 -5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.993 -5.435 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.626 -3.816 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.268 -4.082 -7.401 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.667 -5.691 -6.831 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.990 -6.024 -6.981 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.123 -4.718 -8.141 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.080 -6.081 -9.712 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.245 -6.710 -8.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.749 -8.452 -9.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.527 -8.192 -7.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.398 -7.583 -8.787 1.00 0.00 H new ATOM 32 N GLU A 3 11.849 -2.368 -2.923 1.00 0.00 N ATOM 33 CA GLU A 3 11.407 -1.637 -1.703 1.00 0.00 C ATOM 34 C GLU A 3 11.012 -0.207 -2.079 1.00 0.00 C ATOM 35 O GLU A 3 11.767 0.723 -1.887 1.00 0.00 O ATOM 36 CB GLU A 3 12.548 -1.599 -0.689 1.00 0.00 C ATOM 37 CG GLU A 3 12.058 -2.145 0.653 1.00 0.00 C ATOM 38 CD GLU A 3 11.470 -1.004 1.484 1.00 0.00 C ATOM 39 OE1 GLU A 3 11.227 0.050 0.919 1.00 0.00 O ATOM 40 OE2 GLU A 3 11.272 -1.202 2.672 1.00 0.00 O ATOM 0 H GLU A 3 12.748 -2.074 -3.304 1.00 0.00 H new ATOM 0 HA GLU A 3 10.549 -2.148 -1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.389 -2.192 -1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.907 -0.577 -0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.305 -2.916 0.491 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.883 -2.613 1.190 1.00 0.00 H new ATOM 47 N CYS A 4 9.836 -0.033 -2.619 1.00 0.00 N ATOM 48 CA CYS A 4 9.377 1.332 -3.020 1.00 0.00 C ATOM 49 C CYS A 4 7.935 1.241 -3.531 1.00 0.00 C ATOM 50 O CYS A 4 7.664 1.523 -4.681 1.00 0.00 O ATOM 51 CB CYS A 4 10.262 1.859 -4.157 1.00 0.00 C ATOM 52 SG CYS A 4 11.611 2.884 -3.529 1.00 0.00 S ATOM 0 H CYS A 4 9.168 -0.782 -2.802 1.00 0.00 H new ATOM 0 HA CYS A 4 9.438 2.001 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.673 1.020 -4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.655 2.440 -4.851 1.00 0.00 H new ATOM 57 N ASP A 5 7.011 0.840 -2.693 1.00 0.00 N ATOM 58 CA ASP A 5 5.590 0.726 -3.143 1.00 0.00 C ATOM 59 C ASP A 5 5.241 1.915 -4.038 1.00 0.00 C ATOM 60 O ASP A 5 4.487 1.796 -4.984 1.00 0.00 O ATOM 61 CB ASP A 5 4.659 0.715 -1.927 1.00 0.00 C ATOM 62 CG ASP A 5 3.282 0.199 -2.348 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.466 1.010 -2.753 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.067 -0.998 -2.260 1.00 0.00 O ATOM 0 H ASP A 5 7.179 0.587 -1.719 1.00 0.00 H new ATOM 0 HA ASP A 5 5.465 -0.202 -3.701 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.073 0.081 -1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.572 1.719 -1.512 1.00 0.00 H new ATOM 69 N CYS A 6 5.790 3.061 -3.751 1.00 0.00 N ATOM 70 CA CYS A 6 5.501 4.260 -4.587 1.00 0.00 C ATOM 71 C CYS A 6 6.813 4.967 -4.929 1.00 0.00 C ATOM 72 O CYS A 6 7.836 4.728 -4.318 1.00 0.00 O ATOM 73 CB CYS A 6 4.594 5.217 -3.812 1.00 0.00 C ATOM 74 SG CYS A 6 3.079 4.355 -3.334 1.00 0.00 S ATOM 0 H CYS A 6 6.428 3.220 -2.972 1.00 0.00 H new ATOM 0 HA CYS A 6 5.002 3.952 -5.506 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.110 5.587 -2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.353 6.085 -4.426 1.00 0.00 H new ATOM 79 N SER A 7 6.792 5.836 -5.901 1.00 0.00 N ATOM 80 CA SER A 7 8.038 6.558 -6.280 1.00 0.00 C ATOM 81 C SER A 7 7.897 8.040 -5.923 1.00 0.00 C ATOM 82 O SER A 7 8.751 8.847 -6.233 1.00 0.00 O ATOM 83 CB SER A 7 8.273 6.415 -7.780 1.00 0.00 C ATOM 84 OG SER A 7 9.507 5.743 -7.999 1.00 0.00 O ATOM 0 H SER A 7 5.966 6.077 -6.449 1.00 0.00 H new ATOM 0 HA SER A 7 8.883 6.133 -5.739 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.456 5.857 -8.237 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.291 7.397 -8.252 1.00 0.00 H new ATOM 0 HG SER A 7 9.661 5.647 -8.962 1.00 0.00 H new ATOM 90 N SER A 8 6.825 8.404 -5.274 1.00 0.00 N ATOM 91 CA SER A 8 6.630 9.832 -4.899 1.00 0.00 C ATOM 92 C SER A 8 6.772 9.981 -3.378 1.00 0.00 C ATOM 93 O SER A 8 6.075 9.324 -2.631 1.00 0.00 O ATOM 94 CB SER A 8 5.231 10.279 -5.324 1.00 0.00 C ATOM 95 OG SER A 8 4.449 9.135 -5.639 1.00 0.00 O ATOM 0 H SER A 8 6.076 7.774 -4.987 1.00 0.00 H new ATOM 0 HA SER A 8 7.378 10.448 -5.398 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.759 10.847 -4.523 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.295 10.940 -6.189 1.00 0.00 H new ATOM 0 HG SER A 8 3.551 9.417 -5.910 1.00 0.00 H new ATOM 101 N PRO A 9 7.668 10.843 -2.962 1.00 0.00 N ATOM 102 CA PRO A 9 7.915 11.097 -1.531 1.00 0.00 C ATOM 103 C PRO A 9 6.832 12.017 -0.960 1.00 0.00 C ATOM 104 O PRO A 9 6.898 12.436 0.179 1.00 0.00 O ATOM 105 CB PRO A 9 9.280 11.788 -1.519 1.00 0.00 C ATOM 106 CG PRO A 9 9.473 12.398 -2.929 1.00 0.00 C ATOM 107 CD PRO A 9 8.517 11.642 -3.870 1.00 0.00 C ATOM 0 HA PRO A 9 7.897 10.192 -0.924 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.317 12.562 -0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.074 11.076 -1.292 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.248 13.465 -2.924 1.00 0.00 H new ATOM 0 HG3 PRO A 9 10.506 12.291 -3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.921 12.331 -4.469 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.064 11.006 -4.566 1.00 0.00 H new ATOM 115 N GLU A 10 5.839 12.335 -1.743 1.00 0.00 N ATOM 116 CA GLU A 10 4.753 13.228 -1.249 1.00 0.00 C ATOM 117 C GLU A 10 3.437 12.450 -1.206 1.00 0.00 C ATOM 118 O GLU A 10 2.464 12.886 -0.624 1.00 0.00 O ATOM 119 CB GLU A 10 4.613 14.424 -2.194 1.00 0.00 C ATOM 120 CG GLU A 10 3.573 15.401 -1.640 1.00 0.00 C ATOM 121 CD GLU A 10 4.169 16.165 -0.457 1.00 0.00 C ATOM 122 OE1 GLU A 10 4.337 15.561 0.590 1.00 0.00 O ATOM 123 OE2 GLU A 10 4.446 17.343 -0.616 1.00 0.00 O ATOM 0 H GLU A 10 5.732 12.015 -2.705 1.00 0.00 H new ATOM 0 HA GLU A 10 4.996 13.583 -0.248 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.574 14.926 -2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.314 14.083 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.263 16.099 -2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.681 14.859 -1.324 1.00 0.00 H new ATOM 130 N ASN A 11 3.401 11.300 -1.821 1.00 0.00 N ATOM 131 CA ASN A 11 2.150 10.493 -1.821 1.00 0.00 C ATOM 132 C ASN A 11 1.759 10.153 -0.376 1.00 0.00 C ATOM 133 O ASN A 11 2.602 9.786 0.418 1.00 0.00 O ATOM 134 CB ASN A 11 2.384 9.199 -2.604 1.00 0.00 C ATOM 135 CG ASN A 11 1.244 8.992 -3.604 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.626 9.942 -4.043 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.936 7.783 -3.984 1.00 0.00 N ATOM 0 H ASN A 11 4.185 10.885 -2.324 1.00 0.00 H new ATOM 0 HA ASN A 11 1.347 11.064 -2.288 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.338 9.247 -3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.439 8.353 -1.919 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.177 7.635 -4.649 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.454 6.985 -3.616 1.00 0.00 H new ATOM 144 N PRO A 12 0.489 10.287 -0.077 1.00 0.00 N ATOM 145 CA PRO A 12 -0.046 10.002 1.268 1.00 0.00 C ATOM 146 C PRO A 12 -0.205 8.493 1.478 1.00 0.00 C ATOM 147 O PRO A 12 -0.249 8.013 2.593 1.00 0.00 O ATOM 148 CB PRO A 12 -1.410 10.697 1.266 1.00 0.00 C ATOM 149 CG PRO A 12 -1.823 10.843 -0.218 1.00 0.00 C ATOM 150 CD PRO A 12 -0.530 10.734 -1.048 1.00 0.00 C ATOM 0 HA PRO A 12 0.606 10.351 2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.145 10.111 1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.350 11.672 1.750 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.532 10.065 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.315 11.800 -0.391 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.641 10.021 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.262 11.692 -1.494 1.00 0.00 H new ATOM 158 N CYS A 13 -0.294 7.740 0.415 1.00 0.00 N ATOM 159 CA CYS A 13 -0.453 6.266 0.559 1.00 0.00 C ATOM 160 C CYS A 13 0.912 5.588 0.527 1.00 0.00 C ATOM 161 O CYS A 13 1.019 4.412 0.267 1.00 0.00 O ATOM 162 CB CYS A 13 -1.316 5.728 -0.580 1.00 0.00 C ATOM 163 SG CYS A 13 -2.607 4.667 0.109 1.00 0.00 S ATOM 0 H CYS A 13 -0.263 8.082 -0.545 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.936 6.053 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.763 6.553 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.702 5.166 -1.284 1.00 0.00 H new ATOM 168 N CYS A 14 1.964 6.305 0.800 1.00 0.00 N ATOM 169 CA CYS A 14 3.295 5.648 0.781 1.00 0.00 C ATOM 170 C CYS A 14 4.293 6.421 1.641 1.00 0.00 C ATOM 171 O CYS A 14 4.440 7.621 1.528 1.00 0.00 O ATOM 172 CB CYS A 14 3.806 5.565 -0.658 1.00 0.00 C ATOM 173 SG CYS A 14 3.337 3.967 -1.369 1.00 0.00 S ATOM 0 H CYS A 14 1.961 7.298 1.031 1.00 0.00 H new ATOM 0 HA CYS A 14 3.193 4.643 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.387 6.377 -1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.890 5.681 -0.678 1.00 0.00 H new ATOM 178 N ASP A 15 4.984 5.722 2.497 1.00 0.00 N ATOM 179 CA ASP A 15 5.988 6.377 3.375 1.00 0.00 C ATOM 180 C ASP A 15 7.253 6.675 2.567 1.00 0.00 C ATOM 181 O ASP A 15 7.767 5.825 1.868 1.00 0.00 O ATOM 182 CB ASP A 15 6.326 5.433 4.522 1.00 0.00 C ATOM 183 CG ASP A 15 6.609 6.242 5.789 1.00 0.00 C ATOM 184 OD1 ASP A 15 7.535 7.037 5.767 1.00 0.00 O ATOM 185 OD2 ASP A 15 5.895 6.053 6.761 1.00 0.00 O ATOM 0 H ASP A 15 4.894 4.714 2.626 1.00 0.00 H new ATOM 0 HA ASP A 15 5.586 7.310 3.770 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.499 4.745 4.695 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.195 4.828 4.264 1.00 0.00 H new ATOM 190 N ALA A 16 7.755 7.876 2.651 1.00 0.00 N ATOM 191 CA ALA A 16 8.978 8.226 1.881 1.00 0.00 C ATOM 192 C ALA A 16 10.224 7.753 2.637 1.00 0.00 C ATOM 193 O ALA A 16 11.282 7.589 2.063 1.00 0.00 O ATOM 194 CB ALA A 16 9.044 9.743 1.693 1.00 0.00 C ATOM 0 H ALA A 16 7.370 8.630 3.220 1.00 0.00 H new ATOM 0 HA ALA A 16 8.941 7.736 0.908 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.940 10.001 1.129 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.162 10.081 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.077 10.229 2.668 1.00 0.00 H new ATOM 200 N ALA A 17 10.111 7.539 3.919 1.00 0.00 N ATOM 201 CA ALA A 17 11.295 7.086 4.705 1.00 0.00 C ATOM 202 C ALA A 17 11.485 5.577 4.539 1.00 0.00 C ATOM 203 O ALA A 17 12.483 5.019 4.949 1.00 0.00 O ATOM 204 CB ALA A 17 11.078 7.407 6.184 1.00 0.00 C ATOM 0 H ALA A 17 9.252 7.658 4.456 1.00 0.00 H new ATOM 0 HA ALA A 17 12.183 7.603 4.342 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.943 7.076 6.759 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.950 8.482 6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.186 6.892 6.541 1.00 0.00 H new ATOM 210 N THR A 18 10.535 4.907 3.948 1.00 0.00 N ATOM 211 CA THR A 18 10.668 3.432 3.768 1.00 0.00 C ATOM 212 C THR A 18 10.244 3.041 2.352 1.00 0.00 C ATOM 213 O THR A 18 10.164 1.874 2.023 1.00 0.00 O ATOM 214 CB THR A 18 9.769 2.716 4.777 1.00 0.00 C ATOM 215 OG1 THR A 18 8.432 3.175 4.626 1.00 0.00 O ATOM 216 CG2 THR A 18 10.252 3.011 6.198 1.00 0.00 C ATOM 0 H THR A 18 9.674 5.314 3.582 1.00 0.00 H new ATOM 0 HA THR A 18 11.707 3.144 3.927 1.00 0.00 H new ATOM 0 HB THR A 18 9.809 1.641 4.599 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.854 2.716 5.271 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.609 2.499 6.914 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.277 2.659 6.314 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.214 4.085 6.379 1.00 0.00 H new ATOM 224 N CYS A 19 9.965 4.001 1.515 1.00 0.00 N ATOM 225 CA CYS A 19 9.536 3.677 0.125 1.00 0.00 C ATOM 226 C CYS A 19 8.544 2.519 0.154 1.00 0.00 C ATOM 227 O CYS A 19 8.860 1.405 -0.213 1.00 0.00 O ATOM 228 CB CYS A 19 10.735 3.267 -0.717 1.00 0.00 C ATOM 229 SG CYS A 19 10.701 4.163 -2.278 1.00 0.00 S ATOM 0 H CYS A 19 10.015 4.996 1.733 1.00 0.00 H new ATOM 0 HA CYS A 19 9.072 4.562 -0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.660 3.481 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.715 2.193 -0.901 1.00 0.00 H new ATOM 234 N LYS A 20 7.347 2.772 0.586 1.00 0.00 N ATOM 235 CA LYS A 20 6.332 1.689 0.641 1.00 0.00 C ATOM 236 C LYS A 20 4.979 2.307 0.965 1.00 0.00 C ATOM 237 O LYS A 20 4.814 3.503 0.878 1.00 0.00 O ATOM 238 CB LYS A 20 6.722 0.688 1.725 1.00 0.00 C ATOM 239 CG LYS A 20 7.373 -0.533 1.078 1.00 0.00 C ATOM 240 CD LYS A 20 6.639 -1.801 1.517 1.00 0.00 C ATOM 241 CE LYS A 20 7.632 -2.960 1.602 1.00 0.00 C ATOM 242 NZ LYS A 20 6.893 -4.230 1.850 1.00 0.00 N ATOM 0 H LYS A 20 7.025 3.686 0.905 1.00 0.00 H new ATOM 0 HA LYS A 20 6.278 1.171 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.412 1.150 2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.841 0.387 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.343 -0.441 -0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.423 -0.592 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.164 -1.643 2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.846 -2.039 0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.202 -3.033 0.676 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.348 -2.781 2.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.568 -5.019 1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.368 -4.157 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.226 -4.402 1.071 1.00 0.00 H new ATOM 256 N LEU A 21 4.011 1.515 1.338 1.00 0.00 N ATOM 257 CA LEU A 21 2.676 2.091 1.664 1.00 0.00 C ATOM 258 C LEU A 21 2.666 2.561 3.115 1.00 0.00 C ATOM 259 O LEU A 21 3.017 1.829 4.019 1.00 0.00 O ATOM 260 CB LEU A 21 1.589 1.033 1.467 1.00 0.00 C ATOM 261 CG LEU A 21 1.155 1.009 0.001 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.525 -0.341 -0.317 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.126 2.107 -0.255 1.00 0.00 C ATOM 0 H LEU A 21 4.086 0.502 1.431 1.00 0.00 H new ATOM 0 HA LEU A 21 2.480 2.935 1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.964 0.053 1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.734 1.253 2.106 1.00 0.00 H new ATOM 0 HG LEU A 21 2.028 1.173 -0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.215 -0.361 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.253 -1.133 -0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.344 -0.497 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.178 2.084 -1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.745 1.945 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.566 3.078 -0.027 1.00 0.00 H new ATOM 275 N ARG A 22 2.265 3.778 3.344 1.00 0.00 N ATOM 276 CA ARG A 22 2.231 4.299 4.739 1.00 0.00 C ATOM 277 C ARG A 22 0.986 3.772 5.458 1.00 0.00 C ATOM 278 O ARG A 22 1.084 3.224 6.538 1.00 0.00 O ATOM 279 CB ARG A 22 2.199 5.829 4.716 1.00 0.00 C ATOM 280 CG ARG A 22 3.359 6.373 5.551 1.00 0.00 C ATOM 281 CD ARG A 22 2.808 7.101 6.777 1.00 0.00 C ATOM 282 NE ARG A 22 3.901 7.879 7.424 1.00 0.00 N ATOM 283 CZ ARG A 22 4.253 9.037 6.936 1.00 0.00 C ATOM 284 NH1 ARG A 22 3.369 9.991 6.818 1.00 0.00 N ATOM 285 NH2 ARG A 22 5.487 9.242 6.566 1.00 0.00 N ATOM 0 H ARG A 22 1.959 4.435 2.627 1.00 0.00 H new ATOM 0 HA ARG A 22 3.122 3.963 5.269 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.274 6.190 3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.250 6.190 5.113 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.011 5.557 5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.964 7.054 4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.997 7.767 6.484 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.391 6.383 7.483 1.00 0.00 H new ATOM 0 HE ARG A 22 4.374 7.507 8.248 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.404 9.831 7.107 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.644 10.896 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.177 8.497 6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.761 10.147 6.185 1.00 0.00 H new ATOM 299 N PRO A 23 -0.154 3.955 4.838 1.00 0.00 N ATOM 300 CA PRO A 23 -1.439 3.509 5.402 1.00 0.00 C ATOM 301 C PRO A 23 -1.632 2.006 5.178 1.00 0.00 C ATOM 302 O PRO A 23 -0.741 1.317 4.721 1.00 0.00 O ATOM 303 CB PRO A 23 -2.474 4.318 4.616 1.00 0.00 C ATOM 304 CG PRO A 23 -1.789 4.740 3.294 1.00 0.00 C ATOM 305 CD PRO A 23 -0.270 4.622 3.526 1.00 0.00 C ATOM 0 HA PRO A 23 -1.512 3.664 6.479 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.364 3.721 4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -2.795 5.192 5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.106 4.099 2.472 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.061 5.761 3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.209 4.039 2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.209 5.601 3.533 1.00 0.00 H new ATOM 313 N GLY A 24 -2.789 1.494 5.498 1.00 0.00 N ATOM 314 CA GLY A 24 -3.040 0.038 5.305 1.00 0.00 C ATOM 315 C GLY A 24 -3.604 -0.200 3.903 1.00 0.00 C ATOM 316 O GLY A 24 -4.189 -1.227 3.624 1.00 0.00 O ATOM 0 H GLY A 24 -3.572 2.022 5.885 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.114 -0.522 5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.741 -0.324 6.057 1.00 0.00 H new ATOM 320 N ALA A 25 -3.433 0.744 3.020 1.00 0.00 N ATOM 321 CA ALA A 25 -3.959 0.576 1.638 1.00 0.00 C ATOM 322 C ALA A 25 -3.321 -0.651 0.990 1.00 0.00 C ATOM 323 O ALA A 25 -2.462 -1.293 1.561 1.00 0.00 O ATOM 324 CB ALA A 25 -3.626 1.818 0.811 1.00 0.00 C ATOM 0 H ALA A 25 -2.951 1.625 3.197 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.040 0.443 1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.011 1.695 -0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.084 2.694 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.545 1.951 0.774 1.00 0.00 H new ATOM 330 N GLN A 26 -3.732 -0.981 -0.203 1.00 0.00 N ATOM 331 CA GLN A 26 -3.148 -2.165 -0.889 1.00 0.00 C ATOM 332 C GLN A 26 -2.247 -1.699 -2.036 1.00 0.00 C ATOM 333 O GLN A 26 -1.667 -2.497 -2.746 1.00 0.00 O ATOM 334 CB GLN A 26 -4.271 -3.041 -1.437 1.00 0.00 C ATOM 335 CG GLN A 26 -4.355 -4.332 -0.620 1.00 0.00 C ATOM 336 CD GLN A 26 -5.497 -4.223 0.391 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.416 -3.465 1.338 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.565 -4.956 0.232 1.00 0.00 N ATOM 0 H GLN A 26 -4.447 -0.481 -0.732 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.556 -2.742 -0.179 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.220 -2.506 -1.391 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.087 -3.273 -2.486 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.520 -5.183 -1.281 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.412 -4.509 -0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.633 -5.592 -0.562 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.331 -4.893 0.902 1.00 0.00 H new ATOM 347 N CYS A 27 -2.124 -0.413 -2.221 1.00 0.00 N ATOM 348 CA CYS A 27 -1.260 0.106 -3.317 1.00 0.00 C ATOM 349 C CYS A 27 -1.306 1.635 -3.317 1.00 0.00 C ATOM 350 O CYS A 27 -2.323 2.235 -3.033 1.00 0.00 O ATOM 351 CB CYS A 27 -1.763 -0.429 -4.657 1.00 0.00 C ATOM 352 SG CYS A 27 -3.415 0.230 -4.985 1.00 0.00 S ATOM 0 H CYS A 27 -2.586 0.302 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.232 -0.223 -3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.079 -0.141 -5.456 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.791 -1.518 -4.639 1.00 0.00 H new ATOM 357 N GLY A 28 -0.209 2.269 -3.628 1.00 0.00 N ATOM 358 CA GLY A 28 -0.190 3.758 -3.638 1.00 0.00 C ATOM 359 C GLY A 28 0.033 4.261 -5.062 1.00 0.00 C ATOM 360 O GLY A 28 -0.100 5.436 -5.342 1.00 0.00 O ATOM 0 H GLY A 28 0.673 1.821 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.131 4.146 -3.248 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.601 4.125 -2.984 1.00 0.00 H new ATOM 364 N GLU A 29 0.371 3.386 -5.966 1.00 0.00 N ATOM 365 CA GLU A 29 0.600 3.828 -7.367 1.00 0.00 C ATOM 366 C GLU A 29 0.993 2.626 -8.230 1.00 0.00 C ATOM 367 O GLU A 29 1.838 1.835 -7.862 1.00 0.00 O ATOM 368 CB GLU A 29 1.721 4.869 -7.382 1.00 0.00 C ATOM 369 CG GLU A 29 2.961 4.296 -6.693 1.00 0.00 C ATOM 370 CD GLU A 29 4.123 4.248 -7.686 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.620 5.306 -8.039 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.499 3.155 -8.077 1.00 0.00 O ATOM 0 H GLU A 29 0.498 2.388 -5.796 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.313 4.267 -7.770 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.959 5.148 -8.409 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.396 5.776 -6.873 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.229 4.911 -5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.750 3.295 -6.316 1.00 0.00 H new ATOM 379 N GLY A 30 0.383 2.484 -9.376 1.00 0.00 N ATOM 380 CA GLY A 30 0.719 1.335 -10.262 1.00 0.00 C ATOM 381 C GLY A 30 -0.106 1.421 -11.549 1.00 0.00 C ATOM 382 O GLY A 30 -0.791 2.395 -11.795 1.00 0.00 O ATOM 0 H GLY A 30 -0.333 3.115 -9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.783 1.344 -10.499 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.515 0.395 -9.749 1.00 0.00 H new ATOM 386 N LEU A 31 -0.046 0.409 -12.372 1.00 0.00 N ATOM 387 CA LEU A 31 -0.825 0.431 -13.643 1.00 0.00 C ATOM 388 C LEU A 31 -2.309 0.229 -13.340 1.00 0.00 C ATOM 389 O LEU A 31 -3.166 0.557 -14.135 1.00 0.00 O ATOM 390 CB LEU A 31 -0.341 -0.688 -14.556 1.00 0.00 C ATOM 391 CG LEU A 31 0.287 -0.087 -15.812 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.810 0.511 -16.693 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.275 1.012 -15.411 1.00 0.00 C ATOM 0 H LEU A 31 0.509 -0.433 -12.219 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.682 1.393 -14.135 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.388 -1.308 -14.034 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.174 -1.336 -14.828 1.00 0.00 H new ATOM 0 HG LEU A 31 0.813 -0.865 -16.365 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.363 0.940 -17.590 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.515 -0.270 -16.977 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.336 1.290 -16.141 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.724 1.442 -16.306 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.749 1.791 -14.859 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.057 0.587 -14.782 1.00 0.00 H new ATOM 405 N CYS A 32 -2.615 -0.311 -12.195 1.00 0.00 N ATOM 406 CA CYS A 32 -4.040 -0.537 -11.837 1.00 0.00 C ATOM 407 C CYS A 32 -4.205 -0.399 -10.323 1.00 0.00 C ATOM 408 O CYS A 32 -4.481 -1.357 -9.629 1.00 0.00 O ATOM 409 CB CYS A 32 -4.462 -1.944 -12.271 1.00 0.00 C ATOM 410 SG CYS A 32 -3.829 -2.285 -13.931 1.00 0.00 S ATOM 0 H CYS A 32 -1.938 -0.606 -11.491 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.665 0.198 -12.343 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.079 -2.682 -11.567 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.549 -2.027 -12.261 1.00 0.00 H new ATOM 415 N CYS A 33 -4.036 0.787 -9.807 1.00 0.00 N ATOM 416 CA CYS A 33 -4.184 0.982 -8.338 1.00 0.00 C ATOM 417 C CYS A 33 -5.197 2.100 -8.071 1.00 0.00 C ATOM 418 O CYS A 33 -4.934 3.261 -8.312 1.00 0.00 O ATOM 419 CB CYS A 33 -2.828 1.354 -7.728 1.00 0.00 C ATOM 420 SG CYS A 33 -3.063 1.925 -6.026 1.00 0.00 S ATOM 0 H CYS A 33 -3.803 1.627 -10.337 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.539 0.057 -7.883 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.162 0.491 -7.744 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.353 2.135 -8.322 1.00 0.00 H new ATOM 425 N GLU A 34 -6.348 1.755 -7.561 1.00 0.00 N ATOM 426 CA GLU A 34 -7.375 2.793 -7.263 1.00 0.00 C ATOM 427 C GLU A 34 -6.895 3.636 -6.076 1.00 0.00 C ATOM 428 O GLU A 34 -5.770 3.506 -5.635 1.00 0.00 O ATOM 429 CB GLU A 34 -8.708 2.119 -6.929 1.00 0.00 C ATOM 430 CG GLU A 34 -8.876 0.848 -7.765 1.00 0.00 C ATOM 431 CD GLU A 34 -8.591 1.170 -9.233 1.00 0.00 C ATOM 432 OE1 GLU A 34 -9.346 1.937 -9.807 1.00 0.00 O ATOM 433 OE2 GLU A 34 -7.624 0.646 -9.757 1.00 0.00 O ATOM 0 H GLU A 34 -6.621 0.798 -7.338 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.519 3.436 -8.131 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.745 1.874 -5.868 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.531 2.805 -7.126 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.196 0.073 -7.412 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.888 0.458 -7.656 1.00 0.00 H new ATOM 440 N GLN A 35 -7.721 4.506 -5.561 1.00 0.00 N ATOM 441 CA GLN A 35 -7.289 5.354 -4.417 1.00 0.00 C ATOM 442 C GLN A 35 -6.882 4.475 -3.234 1.00 0.00 C ATOM 443 O GLN A 35 -7.682 4.161 -2.375 1.00 0.00 O ATOM 444 CB GLN A 35 -8.444 6.263 -3.999 1.00 0.00 C ATOM 445 CG GLN A 35 -9.760 5.489 -4.081 1.00 0.00 C ATOM 446 CD GLN A 35 -10.764 6.085 -3.093 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.990 5.537 -2.032 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.381 7.194 -3.398 1.00 0.00 N ATOM 0 H GLN A 35 -8.675 4.665 -5.884 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.434 5.957 -4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.286 6.625 -2.983 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.484 7.139 -4.647 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.159 5.536 -5.094 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.590 4.437 -3.853 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.192 7.655 -4.288 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.052 7.600 -2.746 1.00 0.00 H new ATOM 457 N CYS A 36 -5.635 4.090 -3.175 1.00 0.00 N ATOM 458 CA CYS A 36 -5.161 3.247 -2.040 1.00 0.00 C ATOM 459 C CYS A 36 -5.905 1.910 -2.026 1.00 0.00 C ATOM 460 O CYS A 36 -6.270 1.404 -0.985 1.00 0.00 O ATOM 461 CB CYS A 36 -5.416 3.986 -0.726 1.00 0.00 C ATOM 462 SG CYS A 36 -4.325 5.425 -0.629 1.00 0.00 S ATOM 0 H CYS A 36 -4.922 4.324 -3.866 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.095 3.055 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.458 4.301 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.237 3.321 0.119 1.00 0.00 H new ATOM 467 N LYS A 37 -6.126 1.330 -3.172 1.00 0.00 N ATOM 468 CA LYS A 37 -6.840 0.021 -3.213 1.00 0.00 C ATOM 469 C LYS A 37 -6.432 -0.741 -4.476 1.00 0.00 C ATOM 470 O LYS A 37 -6.248 -0.163 -5.527 1.00 0.00 O ATOM 471 CB LYS A 37 -8.350 0.264 -3.227 1.00 0.00 C ATOM 472 CG LYS A 37 -9.048 -0.787 -2.361 1.00 0.00 C ATOM 473 CD LYS A 37 -8.845 -0.448 -0.884 1.00 0.00 C ATOM 474 CE LYS A 37 -10.160 -0.647 -0.127 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.210 -2.029 0.428 1.00 0.00 N ATOM 0 H LYS A 37 -5.845 1.702 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.576 -0.566 -2.333 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.571 1.263 -2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.727 0.216 -4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.112 -0.818 -2.595 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.645 -1.777 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.069 -1.083 -0.458 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.506 0.583 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.242 0.083 0.678 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.005 -0.481 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.104 -2.164 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.150 -2.718 -0.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.411 -2.171 1.079 1.00 0.00 H new ATOM 489 N PHE A 38 -6.291 -2.035 -4.379 1.00 0.00 N ATOM 490 CA PHE A 38 -5.895 -2.829 -5.576 1.00 0.00 C ATOM 491 C PHE A 38 -6.982 -2.717 -6.644 1.00 0.00 C ATOM 492 O PHE A 38 -8.147 -2.945 -6.383 1.00 0.00 O ATOM 493 CB PHE A 38 -5.727 -4.301 -5.190 1.00 0.00 C ATOM 494 CG PHE A 38 -4.318 -4.546 -4.703 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.229 -3.987 -5.385 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.100 -5.335 -3.568 1.00 0.00 C ATOM 497 CE1 PHE A 38 -1.926 -4.218 -4.930 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.797 -5.565 -3.114 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.710 -5.006 -3.794 1.00 0.00 C ATOM 0 H PHE A 38 -6.432 -2.575 -3.525 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.952 -2.443 -5.963 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.442 -4.566 -4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.941 -4.938 -6.048 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.395 -3.378 -6.261 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.939 -5.767 -3.042 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.087 -3.788 -5.456 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.630 -6.174 -2.238 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.704 -5.183 -3.442 1.00 0.00 H new ATOM 509 N SER A 39 -6.611 -2.378 -7.845 1.00 0.00 N ATOM 510 CA SER A 39 -7.623 -2.265 -8.928 1.00 0.00 C ATOM 511 C SER A 39 -8.384 -3.584 -9.036 1.00 0.00 C ATOM 512 O SER A 39 -8.089 -4.536 -8.341 1.00 0.00 O ATOM 513 CB SER A 39 -6.920 -1.990 -10.254 1.00 0.00 C ATOM 514 OG SER A 39 -5.938 -2.994 -10.470 1.00 0.00 O ATOM 0 H SER A 39 -5.651 -2.174 -8.123 1.00 0.00 H new ATOM 0 HA SER A 39 -8.312 -1.451 -8.702 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.642 -1.987 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.454 -1.005 -10.237 1.00 0.00 H new ATOM 0 HG SER A 39 -5.170 -2.832 -9.883 1.00 0.00 H new ATOM 520 N ARG A 40 -9.352 -3.655 -9.903 1.00 0.00 N ATOM 521 CA ARG A 40 -10.113 -4.917 -10.050 1.00 0.00 C ATOM 522 C ARG A 40 -9.600 -5.682 -11.269 1.00 0.00 C ATOM 523 O ARG A 40 -9.367 -5.119 -12.320 1.00 0.00 O ATOM 524 CB ARG A 40 -11.595 -4.614 -10.225 1.00 0.00 C ATOM 525 CG ARG A 40 -12.393 -5.320 -9.127 1.00 0.00 C ATOM 526 CD ARG A 40 -13.877 -5.320 -9.495 1.00 0.00 C ATOM 527 NE ARG A 40 -14.332 -3.920 -9.722 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.375 -3.463 -9.087 1.00 0.00 C ATOM 529 NH1 ARG A 40 -15.381 -3.427 -7.783 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.413 -3.041 -9.757 1.00 0.00 N ATOM 0 H ARG A 40 -9.647 -2.893 -10.514 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.977 -5.523 -9.154 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.765 -3.538 -10.179 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -11.932 -4.948 -11.206 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.038 -6.343 -9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.244 -4.815 -8.173 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.040 -5.917 -10.392 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.461 -5.779 -8.697 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.828 -3.319 -10.374 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.570 -3.756 -7.260 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -16.197 -3.069 -7.286 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.408 -3.069 -10.777 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.229 -2.683 -9.261 1.00 0.00 H new ATOM 544 N ALA A 41 -9.421 -6.964 -11.129 1.00 0.00 N ATOM 545 CA ALA A 41 -8.923 -7.788 -12.263 1.00 0.00 C ATOM 546 C ALA A 41 -9.665 -7.407 -13.545 1.00 0.00 C ATOM 547 O ALA A 41 -10.618 -6.654 -13.524 1.00 0.00 O ATOM 548 CB ALA A 41 -9.161 -9.268 -11.959 1.00 0.00 C ATOM 0 H ALA A 41 -9.600 -7.481 -10.268 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.856 -7.608 -12.397 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.797 -9.873 -12.789 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.628 -9.543 -11.049 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.228 -9.444 -11.822 1.00 0.00 H new ATOM 554 N GLY A 42 -9.235 -7.924 -14.662 1.00 0.00 N ATOM 555 CA GLY A 42 -9.914 -7.592 -15.940 1.00 0.00 C ATOM 556 C GLY A 42 -9.657 -6.124 -16.282 1.00 0.00 C ATOM 557 O GLY A 42 -10.344 -5.534 -17.093 1.00 0.00 O ATOM 0 H GLY A 42 -8.443 -8.562 -14.743 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.544 -8.234 -16.739 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.985 -7.775 -15.854 1.00 0.00 H new ATOM 561 N LYS A 43 -8.667 -5.528 -15.672 1.00 0.00 N ATOM 562 CA LYS A 43 -8.362 -4.102 -15.966 1.00 0.00 C ATOM 563 C LYS A 43 -7.286 -4.045 -17.047 1.00 0.00 C ATOM 564 O LYS A 43 -6.267 -4.679 -16.939 1.00 0.00 O ATOM 565 CB LYS A 43 -7.864 -3.417 -14.686 1.00 0.00 C ATOM 566 CG LYS A 43 -7.151 -2.100 -15.023 1.00 0.00 C ATOM 567 CD LYS A 43 -8.188 -0.990 -15.212 1.00 0.00 C ATOM 568 CE LYS A 43 -8.856 -0.680 -13.870 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.477 0.675 -13.923 1.00 0.00 N ATOM 0 H LYS A 43 -8.058 -5.969 -14.983 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.256 -3.587 -16.317 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.705 -3.222 -14.020 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.183 -4.080 -14.153 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.460 -1.834 -14.223 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.559 -2.217 -15.931 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.709 -0.094 -15.607 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.938 -1.299 -15.941 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.614 -1.431 -13.648 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.120 -0.723 -13.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.931 0.885 -13.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.743 1.386 -14.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.191 0.700 -14.679 1.00 0.00 H new ATOM 583 N ILE A 44 -7.492 -3.293 -18.090 1.00 0.00 N ATOM 584 CA ILE A 44 -6.459 -3.230 -19.165 1.00 0.00 C ATOM 585 C ILE A 44 -5.310 -2.315 -18.728 1.00 0.00 C ATOM 586 O ILE A 44 -5.417 -1.105 -18.755 1.00 0.00 O ATOM 587 CB ILE A 44 -7.088 -2.681 -20.443 1.00 0.00 C ATOM 588 CG1 ILE A 44 -5.990 -2.420 -21.479 1.00 0.00 C ATOM 589 CG2 ILE A 44 -7.811 -1.375 -20.125 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.285 -3.735 -21.818 1.00 0.00 C ATOM 0 H ILE A 44 -8.323 -2.723 -18.247 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.071 -4.232 -19.349 1.00 0.00 H new ATOM 0 HB ILE A 44 -7.799 -3.404 -20.844 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.422 -1.984 -22.380 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.271 -1.700 -21.089 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.262 -0.978 -21.034 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.589 -1.561 -19.385 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.098 -0.652 -19.728 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.504 -3.549 -22.555 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.840 -4.153 -20.915 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.008 -4.441 -22.226 1.00 0.00 H new ATOM 602 N CYS A 45 -4.211 -2.896 -18.331 1.00 0.00 N ATOM 603 CA CYS A 45 -3.037 -2.085 -17.894 1.00 0.00 C ATOM 604 C CYS A 45 -2.203 -1.704 -19.115 1.00 0.00 C ATOM 605 O CYS A 45 -1.436 -0.761 -19.090 1.00 0.00 O ATOM 606 CB CYS A 45 -2.181 -2.918 -16.940 1.00 0.00 C ATOM 607 SG CYS A 45 -1.831 -4.526 -17.690 1.00 0.00 S ATOM 0 H CYS A 45 -4.074 -3.906 -18.290 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.381 -1.182 -17.390 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.249 -2.396 -16.721 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.701 -3.053 -15.992 1.00 0.00 H new ATOM 612 N ARG A 46 -2.344 -2.433 -20.185 1.00 0.00 N ATOM 613 CA ARG A 46 -1.557 -2.121 -21.411 1.00 0.00 C ATOM 614 C ARG A 46 -2.150 -2.870 -22.605 1.00 0.00 C ATOM 615 O ARG A 46 -2.264 -4.080 -22.596 1.00 0.00 O ATOM 616 CB ARG A 46 -0.104 -2.561 -21.208 1.00 0.00 C ATOM 617 CG ARG A 46 0.748 -1.354 -20.808 1.00 0.00 C ATOM 618 CD ARG A 46 2.230 -1.721 -20.907 1.00 0.00 C ATOM 619 NE ARG A 46 2.891 -0.852 -21.923 1.00 0.00 N ATOM 620 CZ ARG A 46 3.697 -1.378 -22.805 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.239 -2.229 -23.682 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.961 -1.053 -22.811 1.00 0.00 N ATOM 0 H ARG A 46 -2.971 -3.233 -20.265 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.592 -1.048 -21.601 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.051 -3.328 -20.436 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.284 -3.004 -22.125 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.528 -0.508 -21.459 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.506 -1.045 -19.791 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.712 -1.596 -19.937 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.338 -2.770 -21.184 1.00 0.00 H new ATOM 0 HE ARG A 46 2.713 0.152 -21.929 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.251 -2.483 -23.678 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.869 -2.640 -24.371 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.320 -0.388 -22.126 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.590 -1.464 -23.500 1.00 0.00 H new ATOM 636 N ILE A 47 -2.528 -2.163 -23.633 1.00 0.00 N ATOM 637 CA ILE A 47 -3.110 -2.836 -24.828 1.00 0.00 C ATOM 638 C ILE A 47 -1.989 -3.162 -25.818 1.00 0.00 C ATOM 639 O ILE A 47 -1.254 -2.295 -26.246 1.00 0.00 O ATOM 640 CB ILE A 47 -4.130 -1.905 -25.488 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.644 -2.544 -26.778 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.463 -0.567 -25.812 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.241 -3.918 -26.464 1.00 0.00 C ATOM 0 H ILE A 47 -2.459 -1.147 -23.698 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.607 -3.758 -24.528 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.965 -1.740 -24.807 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.398 -1.905 -27.238 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.830 -2.645 -27.496 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -4.189 0.097 -26.282 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.097 -0.111 -24.892 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.628 -0.732 -26.493 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.608 -4.374 -27.384 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -4.475 -4.556 -26.023 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.066 -3.804 -25.761 1.00 0.00 H new ATOM 655 N ALA A 48 -1.847 -4.410 -26.177 1.00 0.00 N ATOM 656 CA ALA A 48 -0.766 -4.796 -27.130 1.00 0.00 C ATOM 657 C ALA A 48 -0.850 -3.935 -28.392 1.00 0.00 C ATOM 658 O ALA A 48 -1.596 -2.977 -28.455 1.00 0.00 O ATOM 659 CB ALA A 48 -0.921 -6.270 -27.509 1.00 0.00 C ATOM 0 H ALA A 48 -2.433 -5.179 -25.851 1.00 0.00 H new ATOM 0 HA ALA A 48 0.202 -4.640 -26.653 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.131 -6.552 -28.205 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.851 -6.886 -26.612 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.892 -6.424 -27.980 1.00 0.00 H new ATOM 665 N LYS A 49 -0.078 -4.263 -29.392 1.00 0.00 N ATOM 666 CA LYS A 49 -0.099 -3.461 -30.647 1.00 0.00 C ATOM 667 C LYS A 49 0.039 -4.381 -31.866 1.00 0.00 C ATOM 668 O LYS A 49 0.740 -4.071 -32.808 1.00 0.00 O ATOM 669 CB LYS A 49 1.064 -2.483 -30.628 1.00 0.00 C ATOM 670 CG LYS A 49 1.089 -1.738 -29.291 1.00 0.00 C ATOM 671 CD LYS A 49 2.409 -0.976 -29.153 1.00 0.00 C ATOM 672 CE LYS A 49 3.553 -1.970 -28.951 1.00 0.00 C ATOM 673 NZ LYS A 49 3.347 -2.712 -27.675 1.00 0.00 N ATOM 0 H LYS A 49 0.567 -5.053 -29.393 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.045 -2.923 -30.712 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.003 -3.017 -30.776 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.968 -1.773 -31.449 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.250 -1.045 -29.233 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.977 -2.444 -28.468 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.589 -0.375 -30.044 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.358 -0.288 -28.309 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.595 -2.668 -29.787 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.507 -1.443 -28.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.226 -2.698 -27.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.586 -2.260 -27.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.085 -3.697 -27.884 1.00 0.00 H new ATOM 687 N GLY A 50 -0.619 -5.508 -31.860 1.00 0.00 N ATOM 688 CA GLY A 50 -0.516 -6.435 -33.021 1.00 0.00 C ATOM 689 C GLY A 50 -1.369 -7.676 -32.761 1.00 0.00 C ATOM 690 O GLY A 50 -2.578 -7.653 -32.883 1.00 0.00 O ATOM 0 H GLY A 50 -1.223 -5.826 -31.102 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.851 -5.935 -33.930 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.524 -6.722 -33.179 1.00 0.00 H new ATOM 694 N ASP A 51 -0.742 -8.759 -32.396 1.00 0.00 N ATOM 695 CA ASP A 51 -1.495 -10.005 -32.118 1.00 0.00 C ATOM 696 C ASP A 51 -0.807 -10.755 -30.980 1.00 0.00 C ATOM 697 O ASP A 51 0.163 -11.457 -31.185 1.00 0.00 O ATOM 698 CB ASP A 51 -1.521 -10.883 -33.363 1.00 0.00 C ATOM 699 CG ASP A 51 -2.970 -11.166 -33.761 1.00 0.00 C ATOM 700 OD1 ASP A 51 -3.745 -10.225 -33.805 1.00 0.00 O ATOM 701 OD2 ASP A 51 -3.279 -12.318 -34.017 1.00 0.00 O ATOM 0 H ASP A 51 0.269 -8.831 -32.278 1.00 0.00 H new ATOM 0 HA ASP A 51 -2.519 -9.758 -31.836 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.999 -10.387 -34.181 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -0.996 -11.819 -33.171 1.00 0.00 H new ATOM 706 N TRP A 52 -1.294 -10.606 -29.781 1.00 0.00 N ATOM 707 CA TRP A 52 -0.658 -11.305 -28.630 1.00 0.00 C ATOM 708 C TRP A 52 -1.482 -11.050 -27.366 1.00 0.00 C ATOM 709 O TRP A 52 -0.952 -10.772 -26.309 1.00 0.00 O ATOM 710 CB TRP A 52 0.778 -10.789 -28.421 1.00 0.00 C ATOM 711 CG TRP A 52 1.015 -9.547 -29.230 1.00 0.00 C ATOM 712 CD1 TRP A 52 0.241 -8.439 -29.202 1.00 0.00 C ATOM 713 CD2 TRP A 52 2.081 -9.273 -30.186 1.00 0.00 C ATOM 714 NE1 TRP A 52 0.765 -7.503 -30.071 1.00 0.00 N ATOM 715 CE2 TRP A 52 1.899 -7.968 -30.702 1.00 0.00 C ATOM 716 CE3 TRP A 52 3.178 -10.020 -30.651 1.00 0.00 C ATOM 717 CZ2 TRP A 52 2.772 -7.423 -31.641 1.00 0.00 C ATOM 718 CZ3 TRP A 52 4.058 -9.475 -31.601 1.00 0.00 C ATOM 719 CH2 TRP A 52 3.854 -8.177 -32.093 1.00 0.00 C ATOM 0 H TRP A 52 -2.104 -10.031 -29.548 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.621 -12.374 -28.838 1.00 0.00 H new ATOM 0 HB2 TRP A 52 0.945 -10.579 -27.365 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.493 -11.560 -28.709 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.644 -8.307 -28.597 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.362 -6.579 -30.227 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.345 -11.019 -30.276 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.612 -6.423 -32.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.896 -10.058 -31.954 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.535 -7.762 -32.822 1.00 0.00 H new ATOM 730 N ASN A 53 -2.781 -11.146 -27.470 1.00 0.00 N ATOM 731 CA ASN A 53 -3.650 -10.916 -26.281 1.00 0.00 C ATOM 732 C ASN A 53 -3.316 -9.564 -25.646 1.00 0.00 C ATOM 733 O ASN A 53 -2.359 -8.912 -26.012 1.00 0.00 O ATOM 734 CB ASN A 53 -3.420 -12.030 -25.259 1.00 0.00 C ATOM 735 CG ASN A 53 -4.412 -13.165 -25.514 1.00 0.00 C ATOM 736 OD1 ASN A 53 -5.243 -13.462 -24.679 1.00 0.00 O ATOM 737 ND2 ASN A 53 -4.362 -13.817 -26.643 1.00 0.00 N ATOM 0 H ASN A 53 -3.278 -11.375 -28.331 1.00 0.00 H new ATOM 0 HA ASN A 53 -4.694 -10.917 -26.594 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -2.398 -12.402 -25.333 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -3.545 -11.643 -24.248 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.020 -14.575 -26.824 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -3.665 -13.569 -27.345 1.00 0.00 H new ATOM 744 N ASP A 54 -4.101 -9.142 -24.692 1.00 0.00 N ATOM 745 CA ASP A 54 -3.836 -7.835 -24.026 1.00 0.00 C ATOM 746 C ASP A 54 -3.432 -8.077 -22.572 1.00 0.00 C ATOM 747 O ASP A 54 -3.346 -9.201 -22.119 1.00 0.00 O ATOM 748 CB ASP A 54 -5.102 -6.970 -24.051 1.00 0.00 C ATOM 749 CG ASP A 54 -6.343 -7.867 -24.076 1.00 0.00 C ATOM 750 OD1 ASP A 54 -6.776 -8.275 -23.012 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.837 -8.130 -25.161 1.00 0.00 O ATOM 0 H ASP A 54 -4.916 -9.647 -24.345 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.033 -7.323 -24.556 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -5.128 -6.322 -23.175 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.093 -6.321 -24.927 1.00 0.00 H new ATOM 756 N ASP A 55 -3.195 -7.029 -21.837 1.00 0.00 N ATOM 757 CA ASP A 55 -2.811 -7.188 -20.410 1.00 0.00 C ATOM 758 C ASP A 55 -4.013 -6.832 -19.535 1.00 0.00 C ATOM 759 O ASP A 55 -4.631 -5.800 -19.710 1.00 0.00 O ATOM 760 CB ASP A 55 -1.647 -6.261 -20.091 1.00 0.00 C ATOM 761 CG ASP A 55 -0.565 -6.404 -21.162 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.903 -6.336 -22.331 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.585 -6.577 -20.793 1.00 0.00 O ATOM 0 H ASP A 55 -3.251 -6.065 -22.165 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.508 -8.217 -20.217 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.994 -5.229 -20.046 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.236 -6.502 -19.111 1.00 0.00 H new ATOM 768 N ARG A 56 -4.365 -7.676 -18.604 1.00 0.00 N ATOM 769 CA ARG A 56 -5.540 -7.371 -17.745 1.00 0.00 C ATOM 770 C ARG A 56 -5.183 -7.540 -16.263 1.00 0.00 C ATOM 771 O ARG A 56 -5.272 -8.624 -15.723 1.00 0.00 O ATOM 772 CB ARG A 56 -6.679 -8.320 -18.096 1.00 0.00 C ATOM 773 CG ARG A 56 -7.115 -8.089 -19.544 1.00 0.00 C ATOM 774 CD ARG A 56 -8.332 -7.162 -19.571 1.00 0.00 C ATOM 775 NE ARG A 56 -8.927 -7.160 -20.936 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.223 -7.112 -21.084 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.829 -5.960 -21.169 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.915 -8.217 -21.144 1.00 0.00 N ATOM 0 H ARG A 56 -3.892 -8.557 -18.403 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.843 -6.339 -17.919 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.358 -9.353 -17.963 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.521 -8.158 -17.422 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.297 -7.649 -20.115 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.359 -9.040 -20.017 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.071 -7.494 -18.842 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.038 -6.151 -19.290 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.321 -7.196 -21.756 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.290 -5.095 -21.120 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.842 -5.924 -21.285 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.443 -9.119 -21.075 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.928 -8.179 -21.260 1.00 0.00 H new ATOM 792 N CYS A 57 -4.787 -6.474 -15.603 1.00 0.00 N ATOM 793 CA CYS A 57 -4.437 -6.565 -14.153 1.00 0.00 C ATOM 794 C CYS A 57 -5.388 -7.535 -13.459 1.00 0.00 C ATOM 795 O CYS A 57 -6.496 -7.756 -13.911 1.00 0.00 O ATOM 796 CB CYS A 57 -4.591 -5.190 -13.495 1.00 0.00 C ATOM 797 SG CYS A 57 -3.126 -4.179 -13.827 1.00 0.00 S ATOM 0 H CYS A 57 -4.692 -5.544 -16.011 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.408 -6.911 -14.061 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.482 -4.692 -13.878 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.728 -5.305 -12.420 1.00 0.00 H new ATOM 802 N THR A 58 -4.964 -8.105 -12.364 1.00 0.00 N ATOM 803 CA THR A 58 -5.837 -9.058 -11.626 1.00 0.00 C ATOM 804 C THR A 58 -6.579 -8.307 -10.519 1.00 0.00 C ATOM 805 O THR A 58 -6.474 -7.104 -10.396 1.00 0.00 O ATOM 806 CB THR A 58 -4.974 -10.160 -11.004 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.346 -9.661 -9.832 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.908 -10.601 -12.007 1.00 0.00 C ATOM 0 H THR A 58 -4.046 -7.950 -11.948 1.00 0.00 H new ATOM 0 HA THR A 58 -6.557 -9.504 -12.312 1.00 0.00 H new ATOM 0 HB THR A 58 -5.602 -11.013 -10.746 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.794 -10.365 -9.431 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.294 -11.385 -11.564 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.391 -10.983 -12.907 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.278 -9.750 -12.266 1.00 0.00 H new ATOM 816 N GLY A 59 -7.328 -9.007 -9.713 1.00 0.00 N ATOM 817 CA GLY A 59 -8.074 -8.329 -8.617 1.00 0.00 C ATOM 818 C GLY A 59 -7.287 -8.461 -7.311 1.00 0.00 C ATOM 819 O GLY A 59 -7.818 -8.282 -6.233 1.00 0.00 O ATOM 0 H GLY A 59 -7.456 -10.018 -9.766 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.223 -7.277 -8.860 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.063 -8.774 -8.505 1.00 0.00 H new ATOM 823 N GLN A 60 -6.023 -8.775 -7.400 1.00 0.00 N ATOM 824 CA GLN A 60 -5.205 -8.921 -6.164 1.00 0.00 C ATOM 825 C GLN A 60 -3.971 -8.016 -6.248 1.00 0.00 C ATOM 826 O GLN A 60 -3.416 -7.619 -5.243 1.00 0.00 O ATOM 827 CB GLN A 60 -4.760 -10.378 -6.017 1.00 0.00 C ATOM 828 CG GLN A 60 -5.855 -11.177 -5.308 1.00 0.00 C ATOM 829 CD GLN A 60 -5.241 -11.975 -4.156 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.387 -11.613 -3.006 1.00 0.00 O ATOM 831 NE2 GLN A 60 -4.554 -13.053 -4.419 1.00 0.00 N ATOM 0 H GLN A 60 -5.523 -8.936 -8.274 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.804 -8.632 -5.300 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.558 -10.808 -6.998 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.831 -10.430 -5.449 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.623 -10.503 -4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.342 -11.851 -6.013 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.432 -13.357 -5.385 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.140 -13.592 -3.659 1.00 0.00 H new ATOM 840 N SER A 61 -3.533 -7.687 -7.434 1.00 0.00 N ATOM 841 CA SER A 61 -2.333 -6.812 -7.564 1.00 0.00 C ATOM 842 C SER A 61 -2.725 -5.485 -8.216 1.00 0.00 C ATOM 843 O SER A 61 -3.886 -5.214 -8.451 1.00 0.00 O ATOM 844 CB SER A 61 -1.282 -7.507 -8.430 1.00 0.00 C ATOM 845 OG SER A 61 -0.011 -6.917 -8.187 1.00 0.00 O ATOM 0 H SER A 61 -3.953 -7.985 -8.315 1.00 0.00 H new ATOM 0 HA SER A 61 -1.923 -6.621 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.251 -8.572 -8.201 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.543 -7.415 -9.484 1.00 0.00 H new ATOM 0 HG SER A 61 0.666 -7.361 -8.739 1.00 0.00 H new ATOM 851 N ALA A 62 -1.760 -4.657 -8.509 1.00 0.00 N ATOM 852 CA ALA A 62 -2.062 -3.346 -9.148 1.00 0.00 C ATOM 853 C ALA A 62 -1.106 -3.124 -10.321 1.00 0.00 C ATOM 854 O ALA A 62 -1.481 -2.601 -11.351 1.00 0.00 O ATOM 855 CB ALA A 62 -1.879 -2.224 -8.123 1.00 0.00 C ATOM 0 H ALA A 62 -0.771 -4.834 -8.332 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.091 -3.344 -9.508 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.100 -1.264 -8.591 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.556 -2.383 -7.284 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.850 -2.224 -7.763 1.00 0.00 H new ATOM 861 N ASP A 63 0.129 -3.520 -10.175 1.00 0.00 N ATOM 862 CA ASP A 63 1.106 -3.331 -11.284 1.00 0.00 C ATOM 863 C ASP A 63 0.648 -4.127 -12.505 1.00 0.00 C ATOM 864 O ASP A 63 -0.419 -4.707 -12.514 1.00 0.00 O ATOM 865 CB ASP A 63 2.484 -3.817 -10.847 1.00 0.00 C ATOM 866 CG ASP A 63 2.697 -3.507 -9.364 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.647 -2.340 -9.010 1.00 0.00 O ATOM 868 OD2 ASP A 63 2.908 -4.441 -8.607 1.00 0.00 O ATOM 0 H ASP A 63 0.503 -3.965 -9.337 1.00 0.00 H new ATOM 0 HA ASP A 63 1.163 -2.272 -11.538 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.573 -4.889 -11.020 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.257 -3.332 -11.444 1.00 0.00 H new ATOM 873 N CYS A 64 1.441 -4.156 -13.539 1.00 0.00 N ATOM 874 CA CYS A 64 1.042 -4.911 -14.757 1.00 0.00 C ATOM 875 C CYS A 64 2.269 -5.573 -15.379 1.00 0.00 C ATOM 876 O CYS A 64 3.256 -4.919 -15.656 1.00 0.00 O ATOM 877 CB CYS A 64 0.404 -3.953 -15.762 1.00 0.00 C ATOM 878 SG CYS A 64 0.131 -4.817 -17.327 1.00 0.00 S ATOM 0 H CYS A 64 2.347 -3.690 -13.593 1.00 0.00 H new ATOM 0 HA CYS A 64 0.322 -5.683 -14.486 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.542 -3.577 -15.372 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.050 -3.090 -15.919 1.00 0.00 H new ATOM 883 N PRO A 65 2.167 -6.862 -15.574 1.00 0.00 N ATOM 884 CA PRO A 65 3.249 -7.661 -16.156 1.00 0.00 C ATOM 885 C PRO A 65 3.270 -7.515 -17.681 1.00 0.00 C ATOM 886 O PRO A 65 2.257 -7.639 -18.340 1.00 0.00 O ATOM 887 CB PRO A 65 2.883 -9.089 -15.754 1.00 0.00 C ATOM 888 CG PRO A 65 1.368 -9.102 -15.465 1.00 0.00 C ATOM 889 CD PRO A 65 0.959 -7.645 -15.230 1.00 0.00 C ATOM 0 HA PRO A 65 4.238 -7.359 -15.812 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.129 -9.789 -16.552 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.446 -9.398 -14.873 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.817 -9.530 -16.302 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.145 -9.714 -14.591 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.112 -7.364 -15.856 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.659 -7.479 -14.195 1.00 0.00 H new ATOM 897 N ARG A 66 4.418 -7.255 -18.244 1.00 0.00 N ATOM 898 CA ARG A 66 4.505 -7.103 -19.722 1.00 0.00 C ATOM 899 C ARG A 66 4.118 -8.422 -20.395 1.00 0.00 C ATOM 900 O ARG A 66 4.885 -9.365 -20.422 1.00 0.00 O ATOM 901 CB ARG A 66 5.937 -6.734 -20.114 1.00 0.00 C ATOM 902 CG ARG A 66 6.385 -5.506 -19.319 1.00 0.00 C ATOM 903 CD ARG A 66 7.851 -5.199 -19.635 1.00 0.00 C ATOM 904 NE ARG A 66 8.714 -5.700 -18.527 1.00 0.00 N ATOM 905 CZ ARG A 66 9.981 -5.933 -18.741 1.00 0.00 C ATOM 906 NH1 ARG A 66 10.365 -7.099 -19.184 1.00 0.00 N ATOM 907 NH2 ARG A 66 10.864 -5.000 -18.508 1.00 0.00 N ATOM 0 H ARG A 66 5.299 -7.141 -17.743 1.00 0.00 H new ATOM 0 HA ARG A 66 3.824 -6.316 -20.046 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.606 -7.572 -19.917 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.991 -6.528 -21.183 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.761 -4.649 -19.571 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.262 -5.687 -18.251 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.138 -5.670 -20.575 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.990 -4.125 -19.761 1.00 0.00 H new ATOM 0 HE ARG A 66 8.315 -5.861 -17.602 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.675 -7.829 -19.363 1.00 0.00 H new ATOM 0 HH12 ARG A 66 11.355 -7.280 -19.351 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.564 -4.090 -18.159 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.854 -5.181 -18.675 1.00 0.00 H new ATOM 921 N TYR A 67 2.937 -8.495 -20.941 1.00 0.00 N ATOM 922 CA TYR A 67 2.502 -9.748 -21.614 1.00 0.00 C ATOM 923 C TYR A 67 3.407 -10.020 -22.817 1.00 0.00 C ATOM 924 O TYR A 67 3.729 -11.150 -23.124 1.00 0.00 O ATOM 925 CB TYR A 67 1.060 -9.595 -22.088 1.00 0.00 C ATOM 926 CG TYR A 67 0.187 -10.616 -21.399 1.00 0.00 C ATOM 927 CD1 TYR A 67 -0.177 -10.438 -20.060 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.260 -11.742 -22.102 1.00 0.00 C ATOM 929 CE1 TYR A 67 -0.989 -11.385 -19.422 1.00 0.00 C ATOM 930 CE2 TYR A 67 -1.072 -12.688 -21.465 1.00 0.00 C ATOM 931 CZ TYR A 67 -1.436 -12.510 -20.125 1.00 0.00 C ATOM 932 OH TYR A 67 -2.237 -13.442 -19.498 1.00 0.00 O ATOM 0 H TYR A 67 2.253 -7.738 -20.950 1.00 0.00 H new ATOM 0 HA TYR A 67 2.569 -10.580 -20.913 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.700 -8.589 -21.871 1.00 0.00 H new ATOM 0 HB3 TYR A 67 1.006 -9.726 -23.169 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.168 -9.570 -19.518 1.00 0.00 H new ATOM 0 HD2 TYR A 67 0.022 -11.880 -23.135 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.270 -11.247 -18.388 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.418 -13.555 -22.008 1.00 0.00 H new ATOM 0 HH TYR A 67 -2.459 -14.159 -20.128 1.00 0.00 H new ATOM 942 N HIS A 68 3.818 -8.987 -23.504 1.00 0.00 N ATOM 943 CA HIS A 68 4.699 -9.182 -24.689 1.00 0.00 C ATOM 944 C HIS A 68 5.523 -7.913 -24.925 1.00 0.00 C ATOM 945 O HIS A 68 6.550 -7.770 -24.282 1.00 0.00 O ATOM 946 CB HIS A 68 3.838 -9.469 -25.921 1.00 0.00 C ATOM 947 CG HIS A 68 4.066 -10.885 -26.374 1.00 0.00 C ATOM 948 ND1 HIS A 68 3.039 -11.812 -26.444 1.00 0.00 N ATOM 949 CD2 HIS A 68 5.197 -11.546 -26.784 1.00 0.00 C ATOM 950 CE1 HIS A 68 3.568 -12.971 -26.880 1.00 0.00 C ATOM 951 NE2 HIS A 68 4.881 -12.863 -27.103 1.00 0.00 N ATOM 952 OXT HIS A 68 5.112 -7.108 -25.743 1.00 0.00 O ATOM 0 H HIS A 68 3.581 -8.017 -23.295 1.00 0.00 H new ATOM 0 HA HIS A 68 5.370 -10.023 -24.511 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.785 -9.317 -25.685 1.00 0.00 H new ATOM 0 HB3 HIS A 68 4.089 -8.775 -26.723 1.00 0.00 H new ATOM 0 HD2 HIS A 68 6.183 -11.110 -26.849 1.00 0.00 H new ATOM 0 HE1 HIS A 68 3.000 -13.877 -27.031 1.00 0.00 H new ATOM 0 HE2 HIS A 68 5.515 -13.590 -27.435 1.00 0.00 H new TER 960 HIS A 68