USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 180:sc= 0.103 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.61! C(o=-2.6!,f=-8.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.452 K(o=-0.45,f=-3.1!) USER MOD Single : A 35 GLN : amide:sc= -0.0683 K(o=-0.068,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 150:sc= -2.06! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.317 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -94:sc= 0.0305 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -2.05! F(o=-2.7,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.851 -1.525 -1.085 1.00 0.00 N ATOM 48 CA CYS A 4 9.501 -0.082 -1.198 1.00 0.00 C ATOM 49 C CYS A 4 8.212 0.063 -2.001 1.00 0.00 C ATOM 50 O CYS A 4 8.204 0.583 -3.099 1.00 0.00 O ATOM 51 CB CYS A 4 10.630 0.677 -1.879 1.00 0.00 C ATOM 52 SG CYS A 4 10.373 2.458 -1.694 1.00 0.00 S ATOM 0 HA CYS A 4 9.354 0.334 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.587 0.391 -1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.671 0.414 -2.936 1.00 0.00 H new ATOM 57 N ASP A 5 7.124 -0.409 -1.447 1.00 0.00 N ATOM 58 CA ASP A 5 5.809 -0.324 -2.143 1.00 0.00 C ATOM 59 C ASP A 5 5.713 0.977 -2.941 1.00 0.00 C ATOM 60 O ASP A 5 5.090 1.030 -3.983 1.00 0.00 O ATOM 61 CB ASP A 5 4.684 -0.363 -1.106 1.00 0.00 C ATOM 62 CG ASP A 5 3.522 -1.193 -1.652 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.951 -0.790 -2.652 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.224 -2.219 -1.063 1.00 0.00 O ATOM 0 H ASP A 5 7.093 -0.855 -0.530 1.00 0.00 H new ATOM 0 HA ASP A 5 5.716 -1.168 -2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.048 -0.795 -0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.348 0.649 -0.879 1.00 0.00 H new ATOM 69 N CYS A 6 6.324 2.028 -2.467 1.00 0.00 N ATOM 70 CA CYS A 6 6.257 3.315 -3.212 1.00 0.00 C ATOM 71 C CYS A 6 7.553 4.103 -2.978 1.00 0.00 C ATOM 72 O CYS A 6 8.022 4.234 -1.864 1.00 0.00 O ATOM 73 CB CYS A 6 5.005 4.096 -2.747 1.00 0.00 C ATOM 74 SG CYS A 6 5.415 5.739 -2.083 1.00 0.00 S ATOM 0 H CYS A 6 6.863 2.051 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 6 6.167 3.142 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.318 4.208 -3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.484 3.519 -1.983 1.00 0.00 H new ATOM 79 N SER A 7 8.133 4.628 -4.022 1.00 0.00 N ATOM 80 CA SER A 7 9.394 5.405 -3.864 1.00 0.00 C ATOM 81 C SER A 7 9.061 6.883 -3.645 1.00 0.00 C ATOM 82 O SER A 7 9.939 7.708 -3.480 1.00 0.00 O ATOM 83 CB SER A 7 10.243 5.256 -5.127 1.00 0.00 C ATOM 84 OG SER A 7 9.395 4.965 -6.231 1.00 0.00 O ATOM 0 H SER A 7 7.787 4.552 -4.979 1.00 0.00 H new ATOM 0 HA SER A 7 9.948 5.028 -3.005 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.801 6.173 -5.314 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.975 4.459 -4.995 1.00 0.00 H new ATOM 0 HG SER A 7 9.936 4.871 -7.043 1.00 0.00 H new ATOM 90 N SER A 8 7.802 7.225 -3.643 1.00 0.00 N ATOM 91 CA SER A 8 7.418 8.650 -3.432 1.00 0.00 C ATOM 92 C SER A 8 7.302 8.930 -1.928 1.00 0.00 C ATOM 93 O SER A 8 6.442 8.381 -1.269 1.00 0.00 O ATOM 94 CB SER A 8 6.072 8.914 -4.102 1.00 0.00 C ATOM 95 OG SER A 8 6.232 9.913 -5.101 1.00 0.00 O ATOM 0 H SER A 8 7.023 6.580 -3.778 1.00 0.00 H new ATOM 0 HA SER A 8 8.177 9.301 -3.866 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.688 7.996 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.341 9.238 -3.361 1.00 0.00 H new ATOM 0 HG SER A 8 5.370 10.083 -5.534 1.00 0.00 H new ATOM 101 N PRO A 9 8.168 9.779 -1.425 1.00 0.00 N ATOM 102 CA PRO A 9 8.174 10.147 0.002 1.00 0.00 C ATOM 103 C PRO A 9 7.029 11.119 0.302 1.00 0.00 C ATOM 104 O PRO A 9 6.660 11.327 1.441 1.00 0.00 O ATOM 105 CB PRO A 9 9.537 10.815 0.200 1.00 0.00 C ATOM 106 CG PRO A 9 9.994 11.292 -1.198 1.00 0.00 C ATOM 107 CD PRO A 9 9.211 10.449 -2.225 1.00 0.00 C ATOM 0 HA PRO A 9 8.030 9.296 0.668 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.462 11.654 0.892 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.255 10.114 0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.790 12.354 -1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 9 11.068 11.156 -1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.775 11.075 -3.004 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.858 9.726 -2.722 1.00 0.00 H new ATOM 115 N GLU A 10 6.457 11.707 -0.713 1.00 0.00 N ATOM 116 CA GLU A 10 5.329 12.654 -0.489 1.00 0.00 C ATOM 117 C GLU A 10 4.012 11.880 -0.570 1.00 0.00 C ATOM 118 O GLU A 10 3.006 12.278 -0.019 1.00 0.00 O ATOM 119 CB GLU A 10 5.352 13.742 -1.565 1.00 0.00 C ATOM 120 CG GLU A 10 6.761 14.330 -1.666 1.00 0.00 C ATOM 121 CD GLU A 10 6.680 15.858 -1.647 1.00 0.00 C ATOM 122 OE1 GLU A 10 6.237 16.396 -0.645 1.00 0.00 O ATOM 123 OE2 GLU A 10 7.063 16.465 -2.633 1.00 0.00 O ATOM 0 H GLU A 10 6.723 11.572 -1.689 1.00 0.00 H new ATOM 0 HA GLU A 10 5.425 13.120 0.492 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.051 13.325 -2.526 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.636 14.526 -1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.374 13.978 -0.836 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.242 13.992 -2.584 1.00 0.00 H new ATOM 130 N ASN A 11 4.022 10.770 -1.254 1.00 0.00 N ATOM 131 CA ASN A 11 2.788 9.950 -1.382 1.00 0.00 C ATOM 132 C ASN A 11 2.366 9.448 0.009 1.00 0.00 C ATOM 133 O ASN A 11 3.141 8.806 0.690 1.00 0.00 O ATOM 134 CB ASN A 11 3.093 8.760 -2.295 1.00 0.00 C ATOM 135 CG ASN A 11 1.835 7.914 -2.497 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.731 8.406 -2.393 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.960 6.650 -2.791 1.00 0.00 N ATOM 0 H ASN A 11 4.840 10.394 -1.733 1.00 0.00 H new ATOM 0 HA ASN A 11 1.978 10.543 -1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.460 9.116 -3.258 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.884 8.150 -1.858 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.130 6.075 -2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.888 6.236 -2.879 1.00 0.00 H new ATOM 144 N PRO A 12 1.153 9.766 0.397 1.00 0.00 N ATOM 145 CA PRO A 12 0.609 9.366 1.712 1.00 0.00 C ATOM 146 C PRO A 12 0.214 7.884 1.727 1.00 0.00 C ATOM 147 O PRO A 12 -0.102 7.332 2.762 1.00 0.00 O ATOM 148 CB PRO A 12 -0.622 10.264 1.878 1.00 0.00 C ATOM 149 CG PRO A 12 -1.035 10.705 0.455 1.00 0.00 C ATOM 150 CD PRO A 12 0.213 10.549 -0.432 1.00 0.00 C ATOM 0 HA PRO A 12 1.333 9.481 2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.433 9.725 2.368 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.391 11.128 2.501 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.855 10.092 0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.384 11.738 0.455 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.022 10.033 -1.363 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.633 11.518 -0.702 1.00 0.00 H new ATOM 158 N CYS A 13 0.231 7.232 0.597 1.00 0.00 N ATOM 159 CA CYS A 13 -0.140 5.788 0.573 1.00 0.00 C ATOM 160 C CYS A 13 1.115 4.932 0.698 1.00 0.00 C ATOM 161 O CYS A 13 1.204 3.864 0.136 1.00 0.00 O ATOM 162 CB CYS A 13 -0.865 5.459 -0.729 1.00 0.00 C ATOM 163 SG CYS A 13 -2.393 4.574 -0.339 1.00 0.00 S ATOM 0 H CYS A 13 0.484 7.633 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.803 5.576 1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.089 6.374 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.229 4.849 -1.371 1.00 0.00 H new ATOM 168 N CYS A 14 2.087 5.378 1.442 1.00 0.00 N ATOM 169 CA CYS A 14 3.317 4.556 1.591 1.00 0.00 C ATOM 170 C CYS A 14 4.281 5.210 2.577 1.00 0.00 C ATOM 171 O CYS A 14 4.664 6.354 2.428 1.00 0.00 O ATOM 172 CB CYS A 14 4.001 4.404 0.233 1.00 0.00 C ATOM 173 SG CYS A 14 4.088 6.014 -0.585 1.00 0.00 S ATOM 0 H CYS A 14 2.084 6.264 1.947 1.00 0.00 H new ATOM 0 HA CYS A 14 3.036 3.574 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 14 5.003 3.996 0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.448 3.699 -0.387 1.00 0.00 H new ATOM 178 N ASP A 15 4.686 4.479 3.579 1.00 0.00 N ATOM 179 CA ASP A 15 5.638 5.037 4.574 1.00 0.00 C ATOM 180 C ASP A 15 6.879 5.555 3.845 1.00 0.00 C ATOM 181 O ASP A 15 7.418 4.895 2.974 1.00 0.00 O ATOM 182 CB ASP A 15 6.037 3.941 5.551 1.00 0.00 C ATOM 183 CG ASP A 15 6.662 4.566 6.799 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.954 5.264 7.507 1.00 0.00 O ATOM 185 OD2 ASP A 15 7.838 4.337 7.027 1.00 0.00 O ATOM 0 H ASP A 15 4.396 3.516 3.750 1.00 0.00 H new ATOM 0 HA ASP A 15 5.170 5.856 5.119 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.163 3.351 5.827 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.746 3.260 5.079 1.00 0.00 H new ATOM 190 N ALA A 16 7.326 6.734 4.186 1.00 0.00 N ATOM 191 CA ALA A 16 8.518 7.309 3.512 1.00 0.00 C ATOM 192 C ALA A 16 9.767 7.083 4.370 1.00 0.00 C ATOM 193 O ALA A 16 10.812 7.650 4.119 1.00 0.00 O ATOM 194 CB ALA A 16 8.308 8.811 3.305 1.00 0.00 C ATOM 0 H ALA A 16 6.912 7.324 4.907 1.00 0.00 H new ATOM 0 HA ALA A 16 8.655 6.819 2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.182 9.236 2.810 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.426 8.973 2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.167 9.295 4.271 1.00 0.00 H new ATOM 200 N ALA A 17 9.674 6.256 5.375 1.00 0.00 N ATOM 201 CA ALA A 17 10.862 5.996 6.239 1.00 0.00 C ATOM 202 C ALA A 17 11.202 4.508 6.183 1.00 0.00 C ATOM 203 O ALA A 17 12.241 4.076 6.640 1.00 0.00 O ATOM 204 CB ALA A 17 10.546 6.390 7.681 1.00 0.00 C ATOM 0 H ALA A 17 8.828 5.749 5.636 1.00 0.00 H new ATOM 0 HA ALA A 17 11.708 6.584 5.883 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.416 6.199 8.309 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.295 7.450 7.722 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.702 5.803 8.042 1.00 0.00 H new ATOM 210 N THR A 18 10.326 3.722 5.623 1.00 0.00 N ATOM 211 CA THR A 18 10.577 2.263 5.529 1.00 0.00 C ATOM 212 C THR A 18 10.318 1.805 4.088 1.00 0.00 C ATOM 213 O THR A 18 10.410 0.637 3.770 1.00 0.00 O ATOM 214 CB THR A 18 9.641 1.546 6.501 1.00 0.00 C ATOM 215 OG1 THR A 18 10.219 1.550 7.798 1.00 0.00 O ATOM 216 CG2 THR A 18 9.403 0.102 6.055 1.00 0.00 C ATOM 0 H THR A 18 9.440 4.033 5.224 1.00 0.00 H new ATOM 0 HA THR A 18 11.609 2.029 5.789 1.00 0.00 H new ATOM 0 HB THR A 18 8.684 2.068 6.517 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.620 1.092 8.424 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.734 -0.391 6.760 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.952 0.097 5.063 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.354 -0.430 6.024 1.00 0.00 H new ATOM 224 N CYS A 19 9.992 2.719 3.215 1.00 0.00 N ATOM 225 CA CYS A 19 9.725 2.333 1.802 1.00 0.00 C ATOM 226 C CYS A 19 8.643 1.259 1.764 1.00 0.00 C ATOM 227 O CYS A 19 8.930 0.080 1.744 1.00 0.00 O ATOM 228 CB CYS A 19 11.003 1.798 1.166 1.00 0.00 C ATOM 229 SG CYS A 19 11.541 2.943 -0.125 1.00 0.00 S ATOM 0 H CYS A 19 9.899 3.714 3.419 1.00 0.00 H new ATOM 0 HA CYS A 19 9.387 3.207 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.782 1.688 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.828 0.809 0.743 1.00 0.00 H new ATOM 234 N LYS A 20 7.402 1.655 1.747 1.00 0.00 N ATOM 235 CA LYS A 20 6.300 0.653 1.691 1.00 0.00 C ATOM 236 C LYS A 20 4.956 1.371 1.690 1.00 0.00 C ATOM 237 O LYS A 20 4.880 2.562 1.904 1.00 0.00 O ATOM 238 CB LYS A 20 6.372 -0.283 2.897 1.00 0.00 C ATOM 239 CG LYS A 20 7.138 -1.551 2.514 1.00 0.00 C ATOM 240 CD LYS A 20 6.234 -2.770 2.696 1.00 0.00 C ATOM 241 CE LYS A 20 6.880 -3.989 2.036 1.00 0.00 C ATOM 242 NZ LYS A 20 6.032 -5.190 2.277 1.00 0.00 N ATOM 0 H LYS A 20 7.102 2.630 1.769 1.00 0.00 H new ATOM 0 HA LYS A 20 6.406 0.066 0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.868 0.217 3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.367 -0.540 3.232 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.474 -1.486 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.029 -1.651 3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.073 -2.961 3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.256 -2.580 2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.993 -3.819 0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.879 -4.149 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.470 -6.020 1.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.946 -5.354 3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.087 -5.035 1.870 1.00 0.00 H new ATOM 256 N LEU A 21 3.895 0.654 1.448 1.00 0.00 N ATOM 257 CA LEU A 21 2.551 1.293 1.434 1.00 0.00 C ATOM 258 C LEU A 21 2.106 1.578 2.851 1.00 0.00 C ATOM 259 O LEU A 21 2.726 1.168 3.813 1.00 0.00 O ATOM 260 CB LEU A 21 1.518 0.331 0.864 1.00 0.00 C ATOM 261 CG LEU A 21 1.197 0.683 -0.587 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.693 -0.561 -1.309 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.100 1.743 -0.619 1.00 0.00 C ATOM 0 H LEU A 21 3.901 -0.348 1.259 1.00 0.00 H new ATOM 0 HA LEU A 21 2.624 2.203 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.894 -0.690 0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.608 0.370 1.463 1.00 0.00 H new ATOM 0 HG LEU A 21 2.096 1.060 -1.075 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.463 -0.312 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.462 -1.333 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.207 -0.928 -0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.131 1.996 -1.654 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.795 1.356 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.441 2.636 -0.095 1.00 0.00 H new ATOM 275 N ARG A 22 0.989 2.219 2.982 1.00 0.00 N ATOM 276 CA ARG A 22 0.448 2.462 4.330 1.00 0.00 C ATOM 277 C ARG A 22 -0.508 1.301 4.632 1.00 0.00 C ATOM 278 O ARG A 22 -1.291 0.924 3.785 1.00 0.00 O ATOM 279 CB ARG A 22 -0.311 3.791 4.363 1.00 0.00 C ATOM 280 CG ARG A 22 -1.615 3.657 3.574 1.00 0.00 C ATOM 281 CD ARG A 22 -2.779 3.443 4.544 1.00 0.00 C ATOM 282 NE ARG A 22 -4.059 3.800 3.870 1.00 0.00 N ATOM 283 CZ ARG A 22 -4.979 4.461 4.520 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.712 5.638 5.017 1.00 0.00 N ATOM 285 NH2 ARG A 22 -6.168 3.942 4.672 1.00 0.00 N ATOM 0 H ARG A 22 0.429 2.584 2.212 1.00 0.00 H new ATOM 0 HA ARG A 22 1.246 2.519 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.525 4.074 5.394 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.304 4.583 3.937 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.785 4.553 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.548 2.820 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.806 2.404 4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.641 4.056 5.435 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.217 3.528 2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.784 6.043 4.898 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.432 6.153 5.524 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.376 3.022 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.888 4.456 5.179 1.00 0.00 H new ATOM 299 N PRO A 23 -0.416 0.768 5.817 1.00 0.00 N ATOM 300 CA PRO A 23 -1.266 -0.356 6.250 1.00 0.00 C ATOM 301 C PRO A 23 -2.736 0.063 6.290 1.00 0.00 C ATOM 302 O PRO A 23 -3.281 0.407 7.320 1.00 0.00 O ATOM 303 CB PRO A 23 -0.717 -0.711 7.637 1.00 0.00 C ATOM 304 CG PRO A 23 0.046 0.542 8.122 1.00 0.00 C ATOM 305 CD PRO A 23 0.520 1.248 6.839 1.00 0.00 C ATOM 0 HA PRO A 23 -1.238 -1.210 5.574 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.524 -0.967 8.323 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.056 -1.576 7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.599 1.192 8.713 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.890 0.269 8.756 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.482 2.333 6.940 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.550 0.987 6.594 1.00 0.00 H new ATOM 313 N GLY A 24 -3.371 0.030 5.151 1.00 0.00 N ATOM 314 CA GLY A 24 -4.804 0.413 5.048 1.00 0.00 C ATOM 315 C GLY A 24 -5.211 0.283 3.580 1.00 0.00 C ATOM 316 O GLY A 24 -6.166 -0.385 3.239 1.00 0.00 O ATOM 0 H GLY A 24 -2.945 -0.253 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.419 -0.233 5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.954 1.434 5.398 1.00 0.00 H new ATOM 320 N ALA A 25 -4.471 0.918 2.712 1.00 0.00 N ATOM 321 CA ALA A 25 -4.769 0.849 1.262 1.00 0.00 C ATOM 322 C ALA A 25 -4.209 -0.451 0.683 1.00 0.00 C ATOM 323 O ALA A 25 -3.922 -1.390 1.399 1.00 0.00 O ATOM 324 CB ALA A 25 -4.100 2.033 0.570 1.00 0.00 C ATOM 0 H ALA A 25 -3.661 1.489 2.955 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.847 0.879 1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.310 1.996 -0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.488 2.963 0.984 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.023 1.986 0.730 1.00 0.00 H new ATOM 330 N GLN A 26 -4.042 -0.510 -0.611 1.00 0.00 N ATOM 331 CA GLN A 26 -3.493 -1.748 -1.236 1.00 0.00 C ATOM 332 C GLN A 26 -2.624 -1.379 -2.441 1.00 0.00 C ATOM 333 O GLN A 26 -2.302 -2.213 -3.264 1.00 0.00 O ATOM 334 CB GLN A 26 -4.643 -2.641 -1.691 1.00 0.00 C ATOM 335 CG GLN A 26 -4.605 -3.951 -0.903 1.00 0.00 C ATOM 336 CD GLN A 26 -6.007 -4.559 -0.852 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.969 -3.934 -1.254 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.165 -5.761 -0.367 1.00 0.00 N ATOM 0 H GLN A 26 -4.262 0.244 -1.261 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.885 -2.281 -0.505 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.596 -2.136 -1.534 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.562 -2.843 -2.759 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.912 -4.649 -1.372 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.240 -3.769 0.108 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.358 -6.285 -0.030 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.096 -6.176 -0.325 1.00 0.00 H new ATOM 347 N CYS A 27 -2.239 -0.139 -2.550 1.00 0.00 N ATOM 348 CA CYS A 27 -1.387 0.279 -3.698 1.00 0.00 C ATOM 349 C CYS A 27 -1.083 1.774 -3.588 1.00 0.00 C ATOM 350 O CYS A 27 -1.971 2.590 -3.448 1.00 0.00 O ATOM 351 CB CYS A 27 -2.115 -0.012 -5.015 1.00 0.00 C ATOM 352 SG CYS A 27 -3.458 1.179 -5.263 1.00 0.00 S ATOM 0 H CYS A 27 -2.477 0.604 -1.893 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.451 -0.280 -3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.413 0.042 -5.847 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.516 -1.026 -5.001 1.00 0.00 H new ATOM 357 N GLY A 28 0.170 2.139 -3.642 1.00 0.00 N ATOM 358 CA GLY A 28 0.530 3.579 -3.530 1.00 0.00 C ATOM 359 C GLY A 28 0.863 4.144 -4.910 1.00 0.00 C ATOM 360 O GLY A 28 0.988 5.340 -5.085 1.00 0.00 O ATOM 0 H GLY A 28 0.958 1.502 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.297 4.136 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.384 3.698 -2.864 1.00 0.00 H new ATOM 364 N GLU A 29 1.007 3.301 -5.893 1.00 0.00 N ATOM 365 CA GLU A 29 1.329 3.808 -7.253 1.00 0.00 C ATOM 366 C GLU A 29 1.455 2.633 -8.227 1.00 0.00 C ATOM 367 O GLU A 29 2.192 1.696 -7.994 1.00 0.00 O ATOM 368 CB GLU A 29 2.646 4.587 -7.205 1.00 0.00 C ATOM 369 CG GLU A 29 3.730 3.734 -6.540 1.00 0.00 C ATOM 370 CD GLU A 29 5.109 4.206 -7.006 1.00 0.00 C ATOM 371 OE1 GLU A 29 5.385 5.388 -6.879 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.868 3.378 -7.484 1.00 0.00 O ATOM 0 H GLU A 29 0.916 2.288 -5.814 1.00 0.00 H new ATOM 0 HA GLU A 29 0.531 4.467 -7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.954 4.861 -8.214 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.510 5.515 -6.650 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.655 3.812 -5.455 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.588 2.684 -6.795 1.00 0.00 H new ATOM 379 N GLY A 30 0.739 2.676 -9.318 1.00 0.00 N ATOM 380 CA GLY A 30 0.816 1.564 -10.307 1.00 0.00 C ATOM 381 C GLY A 30 -0.101 1.871 -11.494 1.00 0.00 C ATOM 382 O GLY A 30 -0.788 2.873 -11.515 1.00 0.00 O ATOM 0 H GLY A 30 0.104 3.434 -9.567 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.843 1.439 -10.650 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.520 0.625 -9.838 1.00 0.00 H new ATOM 386 N LEU A 31 -0.122 1.015 -12.483 1.00 0.00 N ATOM 387 CA LEU A 31 -0.999 1.266 -13.665 1.00 0.00 C ATOM 388 C LEU A 31 -2.461 1.083 -13.267 1.00 0.00 C ATOM 389 O LEU A 31 -3.335 1.796 -13.718 1.00 0.00 O ATOM 390 CB LEU A 31 -0.665 0.277 -14.776 1.00 0.00 C ATOM 391 CG LEU A 31 -0.035 1.021 -15.952 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.623 0.014 -16.894 1.00 0.00 C ATOM 393 CD2 LEU A 31 -1.122 1.792 -16.704 1.00 0.00 C ATOM 0 H LEU A 31 0.428 0.157 -12.523 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.834 2.284 -14.017 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.021 -0.484 -14.405 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.568 -0.239 -15.101 1.00 0.00 H new ATOM 0 HG LEU A 31 0.717 1.719 -15.585 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.073 0.542 -17.734 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.394 -0.537 -16.356 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.129 -0.683 -17.265 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.676 2.324 -17.544 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.873 1.094 -17.074 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.593 2.508 -16.030 1.00 0.00 H new ATOM 405 N CYS A 32 -2.732 0.124 -12.429 1.00 0.00 N ATOM 406 CA CYS A 32 -4.138 -0.116 -12.005 1.00 0.00 C ATOM 407 C CYS A 32 -4.273 0.123 -10.500 1.00 0.00 C ATOM 408 O CYS A 32 -4.983 -0.581 -9.812 1.00 0.00 O ATOM 409 CB CYS A 32 -4.549 -1.556 -12.337 1.00 0.00 C ATOM 410 SG CYS A 32 -3.114 -2.661 -12.238 1.00 0.00 S ATOM 0 H CYS A 32 -2.041 -0.504 -12.019 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.791 0.573 -12.540 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.321 -1.890 -11.644 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.979 -1.597 -13.338 1.00 0.00 H new ATOM 415 N CYS A 33 -3.607 1.119 -9.984 1.00 0.00 N ATOM 416 CA CYS A 33 -3.718 1.406 -8.526 1.00 0.00 C ATOM 417 C CYS A 33 -4.829 2.439 -8.313 1.00 0.00 C ATOM 418 O CYS A 33 -4.595 3.631 -8.329 1.00 0.00 O ATOM 419 CB CYS A 33 -2.386 1.954 -8.000 1.00 0.00 C ATOM 420 SG CYS A 33 -2.616 2.663 -6.346 1.00 0.00 S ATOM 0 H CYS A 33 -2.993 1.744 -10.506 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.956 0.490 -7.984 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.644 1.156 -7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.002 2.714 -8.680 1.00 0.00 H new ATOM 425 N GLU A 34 -6.038 1.987 -8.124 1.00 0.00 N ATOM 426 CA GLU A 34 -7.170 2.935 -7.922 1.00 0.00 C ATOM 427 C GLU A 34 -6.895 3.810 -6.700 1.00 0.00 C ATOM 428 O GLU A 34 -5.778 3.901 -6.231 1.00 0.00 O ATOM 429 CB GLU A 34 -8.455 2.140 -7.714 1.00 0.00 C ATOM 430 CG GLU A 34 -9.648 2.951 -8.223 1.00 0.00 C ATOM 431 CD GLU A 34 -10.482 2.090 -9.174 1.00 0.00 C ATOM 432 OE1 GLU A 34 -9.892 1.336 -9.931 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.697 2.199 -9.128 1.00 0.00 O ATOM 0 H GLU A 34 -6.291 0.999 -8.101 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.276 3.575 -8.798 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.396 1.189 -8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.584 1.908 -6.657 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.260 3.283 -7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.300 3.847 -8.737 1.00 0.00 H new ATOM 440 N GLN A 35 -7.900 4.461 -6.179 1.00 0.00 N ATOM 441 CA GLN A 35 -7.681 5.334 -4.995 1.00 0.00 C ATOM 442 C GLN A 35 -7.089 4.500 -3.862 1.00 0.00 C ATOM 443 O GLN A 35 -7.798 3.928 -3.057 1.00 0.00 O ATOM 444 CB GLN A 35 -9.017 5.928 -4.546 1.00 0.00 C ATOM 445 CG GLN A 35 -10.096 4.845 -4.597 1.00 0.00 C ATOM 446 CD GLN A 35 -11.186 5.252 -5.591 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.896 5.619 -6.712 1.00 0.00 O ATOM 448 NE2 GLN A 35 -12.437 5.200 -5.225 1.00 0.00 N ATOM 0 H GLN A 35 -8.860 4.425 -6.522 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.996 6.141 -5.255 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.930 6.323 -3.534 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.292 6.762 -5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.656 3.893 -4.894 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.528 4.701 -3.607 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.681 4.892 -4.284 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.172 5.467 -5.880 1.00 0.00 H new ATOM 457 N CYS A 36 -5.788 4.424 -3.800 1.00 0.00 N ATOM 458 CA CYS A 36 -5.138 3.625 -2.729 1.00 0.00 C ATOM 459 C CYS A 36 -5.867 2.289 -2.578 1.00 0.00 C ATOM 460 O CYS A 36 -6.146 1.845 -1.482 1.00 0.00 O ATOM 461 CB CYS A 36 -5.196 4.396 -1.410 1.00 0.00 C ATOM 462 SG CYS A 36 -3.829 5.577 -1.343 1.00 0.00 S ATOM 0 H CYS A 36 -5.147 4.883 -4.448 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.096 3.441 -2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.148 4.920 -1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.135 3.705 -0.569 1.00 0.00 H new ATOM 467 N LYS A 37 -6.180 1.645 -3.668 1.00 0.00 N ATOM 468 CA LYS A 37 -6.892 0.338 -3.579 1.00 0.00 C ATOM 469 C LYS A 37 -6.535 -0.531 -4.788 1.00 0.00 C ATOM 470 O LYS A 37 -6.294 -0.037 -5.871 1.00 0.00 O ATOM 471 CB LYS A 37 -8.403 0.580 -3.557 1.00 0.00 C ATOM 472 CG LYS A 37 -9.103 -0.623 -2.922 1.00 0.00 C ATOM 473 CD LYS A 37 -10.546 -0.251 -2.580 1.00 0.00 C ATOM 474 CE LYS A 37 -10.663 0.015 -1.078 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.608 1.144 -0.845 1.00 0.00 N ATOM 0 H LYS A 37 -5.975 1.965 -4.614 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.589 -0.173 -2.665 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.629 1.485 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.772 0.736 -4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.087 -1.470 -3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.573 -0.932 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.847 0.634 -3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.219 -1.058 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.016 -0.880 -0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.684 0.255 -0.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.688 1.325 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.253 1.998 -1.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.544 0.898 -1.227 1.00 0.00 H new ATOM 489 N PHE A 38 -6.501 -1.825 -4.610 1.00 0.00 N ATOM 490 CA PHE A 38 -6.162 -2.728 -5.747 1.00 0.00 C ATOM 491 C PHE A 38 -7.318 -2.746 -6.748 1.00 0.00 C ATOM 492 O PHE A 38 -8.437 -3.077 -6.408 1.00 0.00 O ATOM 493 CB PHE A 38 -5.946 -4.151 -5.223 1.00 0.00 C ATOM 494 CG PHE A 38 -4.491 -4.361 -4.877 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.487 -3.937 -5.756 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.146 -4.985 -3.673 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.140 -4.141 -5.430 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.801 -5.189 -3.348 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.798 -4.766 -4.225 1.00 0.00 C ATOM 0 H PHE A 38 -6.694 -2.295 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.255 -2.367 -6.232 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.565 -4.321 -4.342 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.257 -4.875 -5.976 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.751 -3.453 -6.685 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.920 -5.310 -2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.365 -3.816 -6.109 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.537 -5.673 -2.419 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.759 -4.921 -3.973 1.00 0.00 H new ATOM 509 N SER A 39 -7.063 -2.412 -7.983 1.00 0.00 N ATOM 510 CA SER A 39 -8.158 -2.438 -8.991 1.00 0.00 C ATOM 511 C SER A 39 -8.647 -3.879 -9.136 1.00 0.00 C ATOM 512 O SER A 39 -7.946 -4.814 -8.803 1.00 0.00 O ATOM 513 CB SER A 39 -7.636 -1.939 -10.339 1.00 0.00 C ATOM 514 OG SER A 39 -6.941 -2.993 -10.990 1.00 0.00 O ATOM 0 H SER A 39 -6.150 -2.124 -8.335 1.00 0.00 H new ATOM 0 HA SER A 39 -8.975 -1.792 -8.668 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.464 -1.596 -10.959 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.973 -1.086 -10.193 1.00 0.00 H new ATOM 0 HG SER A 39 -7.022 -2.888 -11.961 1.00 0.00 H new ATOM 520 N ARG A 40 -9.839 -4.073 -9.621 1.00 0.00 N ATOM 521 CA ARG A 40 -10.352 -5.457 -9.773 1.00 0.00 C ATOM 522 C ARG A 40 -9.671 -6.128 -10.965 1.00 0.00 C ATOM 523 O ARG A 40 -9.420 -5.506 -11.978 1.00 0.00 O ATOM 524 CB ARG A 40 -11.861 -5.427 -10.001 1.00 0.00 C ATOM 525 CG ARG A 40 -12.548 -6.332 -8.976 1.00 0.00 C ATOM 526 CD ARG A 40 -14.057 -6.328 -9.219 1.00 0.00 C ATOM 527 NE ARG A 40 -14.767 -6.531 -7.925 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.874 -5.887 -7.678 1.00 0.00 C ATOM 529 NH1 ARG A 40 -15.889 -4.583 -7.700 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.965 -6.549 -7.407 1.00 0.00 N ATOM 0 H ARG A 40 -10.477 -3.335 -9.918 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.136 -6.020 -8.865 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.234 -4.407 -9.909 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.094 -5.762 -11.012 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.160 -7.347 -9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.331 -5.985 -7.966 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.361 -5.383 -9.669 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.325 -7.117 -9.921 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.387 -7.175 -7.231 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -15.035 -4.067 -7.910 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -16.755 -4.080 -7.507 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.951 -7.569 -7.388 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.832 -6.047 -7.214 1.00 0.00 H new ATOM 544 N ALA A 41 -9.371 -7.392 -10.854 1.00 0.00 N ATOM 545 CA ALA A 41 -8.711 -8.103 -11.982 1.00 0.00 C ATOM 546 C ALA A 41 -9.460 -7.791 -13.276 1.00 0.00 C ATOM 547 O ALA A 41 -10.471 -7.116 -13.273 1.00 0.00 O ATOM 548 CB ALA A 41 -8.742 -9.611 -11.726 1.00 0.00 C ATOM 0 H ALA A 41 -9.555 -7.963 -10.029 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.675 -7.774 -12.067 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.258 -10.130 -12.553 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.214 -9.834 -10.799 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.776 -9.945 -11.643 1.00 0.00 H new ATOM 554 N GLY A 42 -8.975 -8.272 -14.384 1.00 0.00 N ATOM 555 CA GLY A 42 -9.662 -7.994 -15.669 1.00 0.00 C ATOM 556 C GLY A 42 -9.576 -6.496 -15.967 1.00 0.00 C ATOM 557 O GLY A 42 -10.289 -5.979 -16.804 1.00 0.00 O ATOM 0 H GLY A 42 -8.134 -8.845 -14.454 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.200 -8.565 -16.474 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.704 -8.307 -15.614 1.00 0.00 H new ATOM 561 N LYS A 43 -8.699 -5.798 -15.297 1.00 0.00 N ATOM 562 CA LYS A 43 -8.562 -4.339 -15.555 1.00 0.00 C ATOM 563 C LYS A 43 -7.634 -4.160 -16.752 1.00 0.00 C ATOM 564 O LYS A 43 -6.575 -4.732 -16.799 1.00 0.00 O ATOM 565 CB LYS A 43 -7.969 -3.650 -14.317 1.00 0.00 C ATOM 566 CG LYS A 43 -7.302 -2.321 -14.707 1.00 0.00 C ATOM 567 CD LYS A 43 -8.377 -1.283 -15.039 1.00 0.00 C ATOM 568 CE LYS A 43 -8.381 -0.192 -13.968 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.779 0.052 -13.512 1.00 0.00 N ATOM 0 H LYS A 43 -8.074 -6.175 -14.585 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.534 -3.892 -15.765 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.755 -3.468 -13.584 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.238 -4.306 -13.844 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.677 -1.963 -13.889 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.648 -2.469 -15.566 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.185 -0.845 -16.018 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.355 -1.761 -15.090 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.759 -0.493 -13.125 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.952 0.727 -14.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.782 0.794 -12.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.359 0.357 -14.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.173 -0.825 -13.115 1.00 0.00 H new ATOM 583 N ILE A 44 -8.004 -3.374 -17.718 1.00 0.00 N ATOM 584 CA ILE A 44 -7.105 -3.208 -18.891 1.00 0.00 C ATOM 585 C ILE A 44 -5.955 -2.262 -18.525 1.00 0.00 C ATOM 586 O ILE A 44 -6.118 -1.060 -18.452 1.00 0.00 O ATOM 587 CB ILE A 44 -7.913 -2.670 -20.082 1.00 0.00 C ATOM 588 CG1 ILE A 44 -8.251 -3.833 -21.014 1.00 0.00 C ATOM 589 CG2 ILE A 44 -7.110 -1.628 -20.870 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.952 -4.509 -21.457 1.00 0.00 C ATOM 0 H ILE A 44 -8.876 -2.846 -17.749 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.677 -4.170 -19.175 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.819 -2.198 -19.701 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.894 -4.550 -20.503 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.803 -3.472 -21.882 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.707 -1.265 -21.707 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.857 -0.793 -20.216 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.195 -2.084 -21.248 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.183 -5.341 -22.123 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.327 -3.787 -21.982 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.419 -4.882 -20.582 1.00 0.00 H new ATOM 602 N CYS A 45 -4.792 -2.810 -18.303 1.00 0.00 N ATOM 603 CA CYS A 45 -3.615 -1.971 -17.951 1.00 0.00 C ATOM 604 C CYS A 45 -2.802 -1.696 -19.213 1.00 0.00 C ATOM 605 O CYS A 45 -2.043 -0.751 -19.283 1.00 0.00 O ATOM 606 CB CYS A 45 -2.740 -2.717 -16.949 1.00 0.00 C ATOM 607 SG CYS A 45 -2.337 -4.354 -17.605 1.00 0.00 S ATOM 0 H CYS A 45 -4.607 -3.812 -18.351 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.954 -1.032 -17.514 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.826 -2.155 -16.758 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -3.260 -2.813 -15.996 1.00 0.00 H new ATOM 612 N ARG A 46 -2.953 -2.521 -20.211 1.00 0.00 N ATOM 613 CA ARG A 46 -2.183 -2.312 -21.470 1.00 0.00 C ATOM 614 C ARG A 46 -2.830 -3.090 -22.614 1.00 0.00 C ATOM 615 O ARG A 46 -3.985 -3.464 -22.552 1.00 0.00 O ATOM 616 CB ARG A 46 -0.746 -2.801 -21.273 1.00 0.00 C ATOM 617 CG ARG A 46 0.229 -1.701 -21.698 1.00 0.00 C ATOM 618 CD ARG A 46 0.941 -1.143 -20.464 1.00 0.00 C ATOM 619 NE ARG A 46 0.954 0.346 -20.532 1.00 0.00 N ATOM 620 CZ ARG A 46 2.075 0.982 -20.744 1.00 0.00 C ATOM 621 NH1 ARG A 46 2.507 1.154 -21.962 1.00 0.00 N ATOM 622 NH2 ARG A 46 2.764 1.447 -19.738 1.00 0.00 N ATOM 0 H ARG A 46 -3.575 -3.330 -20.210 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.181 -1.250 -21.716 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.580 -3.065 -20.229 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.573 -3.702 -21.861 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.959 -2.100 -22.402 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.308 -0.904 -22.212 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.433 -1.472 -19.557 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.961 -1.525 -20.415 1.00 0.00 H new ATOM 0 HE ARG A 46 0.086 0.869 -20.413 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.970 0.792 -22.750 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.382 1.651 -22.127 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.427 1.314 -18.784 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.639 1.943 -19.905 1.00 0.00 H new ATOM 636 N ILE A 47 -2.094 -3.331 -23.665 1.00 0.00 N ATOM 637 CA ILE A 47 -2.665 -4.076 -24.821 1.00 0.00 C ATOM 638 C ILE A 47 -1.586 -4.954 -25.456 1.00 0.00 C ATOM 639 O ILE A 47 -0.406 -4.763 -25.234 1.00 0.00 O ATOM 640 CB ILE A 47 -3.178 -3.078 -25.857 1.00 0.00 C ATOM 641 CG1 ILE A 47 -3.754 -3.835 -27.052 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.020 -2.194 -26.328 1.00 0.00 C ATOM 643 CD1 ILE A 47 -4.516 -2.859 -27.948 1.00 0.00 C ATOM 0 H ILE A 47 -1.121 -3.043 -23.772 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.484 -4.707 -24.476 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.954 -2.457 -25.410 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.952 -4.313 -27.615 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.419 -4.627 -26.709 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.384 -1.481 -27.068 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.605 -1.654 -25.477 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.245 -2.817 -26.775 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.929 -3.396 -28.802 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.327 -2.401 -27.381 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.837 -2.083 -28.301 1.00 0.00 H new ATOM 655 N ALA A 48 -1.981 -5.916 -26.245 1.00 0.00 N ATOM 656 CA ALA A 48 -0.985 -6.807 -26.897 1.00 0.00 C ATOM 657 C ALA A 48 -0.289 -6.055 -28.035 1.00 0.00 C ATOM 658 O ALA A 48 -0.369 -4.848 -28.135 1.00 0.00 O ATOM 659 CB ALA A 48 -1.694 -8.041 -27.462 1.00 0.00 C ATOM 0 H ALA A 48 -2.955 -6.122 -26.466 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.244 -7.118 -26.161 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.963 -8.694 -27.940 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.187 -8.580 -26.653 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.437 -7.729 -28.196 1.00 0.00 H new ATOM 665 N LYS A 49 0.391 -6.764 -28.896 1.00 0.00 N ATOM 666 CA LYS A 49 1.089 -6.098 -30.030 1.00 0.00 C ATOM 667 C LYS A 49 0.309 -6.338 -31.321 1.00 0.00 C ATOM 668 O LYS A 49 0.821 -6.162 -32.408 1.00 0.00 O ATOM 669 CB LYS A 49 2.489 -6.677 -30.175 1.00 0.00 C ATOM 670 CG LYS A 49 3.279 -6.449 -28.887 1.00 0.00 C ATOM 671 CD LYS A 49 4.463 -5.521 -29.172 1.00 0.00 C ATOM 672 CE LYS A 49 4.077 -4.082 -28.824 1.00 0.00 C ATOM 673 NZ LYS A 49 5.196 -3.166 -29.184 1.00 0.00 N ATOM 0 H LYS A 49 0.492 -7.778 -28.861 1.00 0.00 H new ATOM 0 HA LYS A 49 1.154 -5.027 -29.836 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.431 -7.743 -30.393 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.001 -6.208 -31.015 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.634 -6.010 -28.125 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.636 -7.401 -28.493 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.329 -5.828 -28.586 1.00 0.00 H new ATOM 0 HD3 LYS A 49 4.748 -5.589 -30.222 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.172 -3.797 -29.361 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.855 -4.001 -27.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.934 -2.188 -28.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 6.049 -3.434 -28.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.388 -3.236 -30.204 1.00 0.00 H new ATOM 687 N GLY A 50 -0.928 -6.742 -31.212 1.00 0.00 N ATOM 688 CA GLY A 50 -1.733 -6.994 -32.435 1.00 0.00 C ATOM 689 C GLY A 50 -3.174 -7.329 -32.046 1.00 0.00 C ATOM 690 O GLY A 50 -4.042 -6.479 -32.046 1.00 0.00 O ATOM 0 H GLY A 50 -1.412 -6.907 -30.330 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.716 -6.116 -33.080 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.299 -7.816 -33.004 1.00 0.00 H new ATOM 694 N ASP A 51 -3.435 -8.563 -31.716 1.00 0.00 N ATOM 695 CA ASP A 51 -4.814 -8.960 -31.329 1.00 0.00 C ATOM 696 C ASP A 51 -4.779 -10.359 -30.713 1.00 0.00 C ATOM 697 O ASP A 51 -4.658 -11.349 -31.408 1.00 0.00 O ATOM 698 CB ASP A 51 -5.706 -8.967 -32.566 1.00 0.00 C ATOM 699 CG ASP A 51 -6.718 -7.825 -32.475 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.189 -7.564 -31.380 1.00 0.00 O ATOM 701 OD2 ASP A 51 -7.006 -7.230 -33.501 1.00 0.00 O ATOM 0 H ASP A 51 -2.748 -9.316 -31.698 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.211 -8.251 -30.603 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.099 -8.858 -33.465 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.226 -9.922 -32.646 1.00 0.00 H new ATOM 706 N TRP A 52 -4.874 -10.452 -29.414 1.00 0.00 N ATOM 707 CA TRP A 52 -4.833 -11.793 -28.758 1.00 0.00 C ATOM 708 C TRP A 52 -4.811 -11.623 -27.235 1.00 0.00 C ATOM 709 O TRP A 52 -3.807 -11.850 -26.589 1.00 0.00 O ATOM 710 CB TRP A 52 -3.576 -12.558 -29.205 1.00 0.00 C ATOM 711 CG TRP A 52 -2.522 -11.595 -29.661 1.00 0.00 C ATOM 712 CD1 TRP A 52 -2.201 -10.443 -29.031 1.00 0.00 C ATOM 713 CD2 TRP A 52 -1.660 -11.675 -30.833 1.00 0.00 C ATOM 714 NE1 TRP A 52 -1.195 -9.811 -29.738 1.00 0.00 N ATOM 715 CE2 TRP A 52 -0.827 -10.531 -30.857 1.00 0.00 C ATOM 716 CE3 TRP A 52 -1.520 -12.617 -31.866 1.00 0.00 C ATOM 717 CZ2 TRP A 52 0.110 -10.329 -31.870 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -0.577 -12.417 -32.889 1.00 0.00 C ATOM 719 CH2 TRP A 52 0.236 -11.275 -32.890 1.00 0.00 C ATOM 0 H TRP A 52 -4.978 -9.660 -28.779 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.719 -12.357 -29.049 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.196 -13.162 -28.381 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.827 -13.244 -30.014 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.656 -10.076 -28.123 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.776 -8.922 -29.466 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.141 -13.501 -31.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.734 -9.447 -31.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.478 -13.147 -33.679 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.959 -11.127 -33.679 1.00 0.00 H new ATOM 730 N ASN A 53 -5.916 -11.234 -26.657 1.00 0.00 N ATOM 731 CA ASN A 53 -5.970 -11.057 -25.177 1.00 0.00 C ATOM 732 C ASN A 53 -5.077 -9.885 -24.755 1.00 0.00 C ATOM 733 O ASN A 53 -3.887 -9.878 -24.998 1.00 0.00 O ATOM 734 CB ASN A 53 -5.491 -12.340 -24.493 1.00 0.00 C ATOM 735 CG ASN A 53 -6.699 -13.116 -23.960 1.00 0.00 C ATOM 736 OD1 ASN A 53 -6.996 -13.067 -22.784 1.00 0.00 O ATOM 737 ND2 ASN A 53 -7.411 -13.833 -24.785 1.00 0.00 N ATOM 0 H ASN A 53 -6.787 -11.031 -27.148 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.997 -10.845 -24.879 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.933 -12.955 -25.199 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.812 -12.097 -23.676 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.219 -14.353 -24.442 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.160 -13.873 -25.773 1.00 0.00 H new ATOM 744 N ASP A 54 -5.648 -8.896 -24.120 1.00 0.00 N ATOM 745 CA ASP A 54 -4.844 -7.721 -23.675 1.00 0.00 C ATOM 746 C ASP A 54 -4.334 -7.962 -22.252 1.00 0.00 C ATOM 747 O ASP A 54 -4.705 -8.922 -21.605 1.00 0.00 O ATOM 748 CB ASP A 54 -5.719 -6.472 -23.699 1.00 0.00 C ATOM 749 CG ASP A 54 -5.658 -5.824 -25.084 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.302 -6.515 -26.024 1.00 0.00 O ATOM 751 OD2 ASP A 54 -5.971 -4.650 -25.180 1.00 0.00 O ATOM 0 H ASP A 54 -6.641 -8.852 -23.890 1.00 0.00 H new ATOM 0 HA ASP A 54 -3.995 -7.584 -24.345 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.749 -6.733 -23.454 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.381 -5.765 -22.941 1.00 0.00 H new ATOM 756 N ASP A 55 -3.495 -7.095 -21.755 1.00 0.00 N ATOM 757 CA ASP A 55 -2.974 -7.279 -20.372 1.00 0.00 C ATOM 758 C ASP A 55 -4.049 -6.831 -19.381 1.00 0.00 C ATOM 759 O ASP A 55 -4.573 -5.740 -19.477 1.00 0.00 O ATOM 760 CB ASP A 55 -1.722 -6.430 -20.184 1.00 0.00 C ATOM 761 CG ASP A 55 -0.493 -7.196 -20.678 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.662 -8.089 -21.491 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.598 -6.873 -20.235 1.00 0.00 O ATOM 0 H ASP A 55 -3.149 -6.270 -22.245 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.725 -8.327 -20.203 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.822 -5.493 -20.732 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.602 -6.172 -19.132 1.00 0.00 H new ATOM 768 N ARG A 56 -4.398 -7.668 -18.443 1.00 0.00 N ATOM 769 CA ARG A 56 -5.456 -7.284 -17.472 1.00 0.00 C ATOM 770 C ARG A 56 -4.958 -7.453 -16.034 1.00 0.00 C ATOM 771 O ARG A 56 -4.721 -8.552 -15.576 1.00 0.00 O ATOM 772 CB ARG A 56 -6.677 -8.168 -17.687 1.00 0.00 C ATOM 773 CG ARG A 56 -7.230 -7.942 -19.094 1.00 0.00 C ATOM 774 CD ARG A 56 -8.742 -7.720 -19.019 1.00 0.00 C ATOM 775 NE ARG A 56 -9.313 -7.712 -20.395 1.00 0.00 N ATOM 776 CZ ARG A 56 -9.725 -8.826 -20.935 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.838 -9.374 -20.530 1.00 0.00 N ATOM 778 NH2 ARG A 56 -9.027 -9.393 -21.881 1.00 0.00 N ATOM 0 H ARG A 56 -3.997 -8.596 -18.309 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.715 -6.237 -17.632 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.408 -9.216 -17.555 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.440 -7.939 -16.944 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.747 -7.078 -19.551 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.009 -8.802 -19.726 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.207 -8.508 -18.426 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.957 -6.775 -18.519 1.00 0.00 H new ATOM 0 HE ARG A 56 -9.382 -6.837 -20.914 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -11.385 -8.931 -19.792 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.161 -10.245 -20.952 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.158 -8.965 -22.200 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.351 -10.264 -22.302 1.00 0.00 H new ATOM 792 N CYS A 57 -4.812 -6.373 -15.310 1.00 0.00 N ATOM 793 CA CYS A 57 -4.349 -6.488 -13.900 1.00 0.00 C ATOM 794 C CYS A 57 -5.177 -7.562 -13.200 1.00 0.00 C ATOM 795 O CYS A 57 -6.296 -7.843 -13.590 1.00 0.00 O ATOM 796 CB CYS A 57 -4.548 -5.158 -13.170 1.00 0.00 C ATOM 797 SG CYS A 57 -3.363 -3.938 -13.786 1.00 0.00 S ATOM 0 H CYS A 57 -4.993 -5.423 -15.634 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.291 -6.749 -13.888 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.566 -4.798 -13.321 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.415 -5.298 -12.097 1.00 0.00 H new ATOM 802 N THR A 58 -4.639 -8.156 -12.169 1.00 0.00 N ATOM 803 CA THR A 58 -5.392 -9.210 -11.436 1.00 0.00 C ATOM 804 C THR A 58 -6.235 -8.567 -10.333 1.00 0.00 C ATOM 805 O THR A 58 -6.497 -7.381 -10.350 1.00 0.00 O ATOM 806 CB THR A 58 -4.405 -10.198 -10.811 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.823 -9.616 -9.653 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.310 -10.534 -11.823 1.00 0.00 C ATOM 0 H THR A 58 -3.708 -7.955 -11.803 1.00 0.00 H new ATOM 0 HA THR A 58 -6.046 -9.736 -12.131 1.00 0.00 H new ATOM 0 HB THR A 58 -4.931 -11.111 -10.532 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.192 -10.249 -9.251 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.607 -11.238 -11.378 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.759 -10.981 -12.710 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.782 -9.623 -12.104 1.00 0.00 H new ATOM 816 N GLY A 59 -6.663 -9.344 -9.375 1.00 0.00 N ATOM 817 CA GLY A 59 -7.491 -8.780 -8.272 1.00 0.00 C ATOM 818 C GLY A 59 -6.600 -8.483 -7.064 1.00 0.00 C ATOM 819 O GLY A 59 -7.076 -8.285 -5.964 1.00 0.00 O ATOM 0 H GLY A 59 -6.475 -10.344 -9.309 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -7.986 -7.868 -8.605 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.275 -9.485 -7.994 1.00 0.00 H new ATOM 823 N GLN A 60 -5.310 -8.453 -7.259 1.00 0.00 N ATOM 824 CA GLN A 60 -4.394 -8.171 -6.118 1.00 0.00 C ATOM 825 C GLN A 60 -3.140 -7.454 -6.622 1.00 0.00 C ATOM 826 O GLN A 60 -2.154 -7.348 -5.919 1.00 0.00 O ATOM 827 CB GLN A 60 -3.990 -9.487 -5.450 1.00 0.00 C ATOM 828 CG GLN A 60 -5.244 -10.305 -5.133 1.00 0.00 C ATOM 829 CD GLN A 60 -4.841 -11.616 -4.453 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.732 -11.679 -3.245 1.00 0.00 O ATOM 831 NE2 GLN A 60 -4.612 -12.673 -5.184 1.00 0.00 N ATOM 0 H GLN A 60 -4.852 -8.611 -8.156 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.908 -7.535 -5.397 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.330 -10.053 -6.107 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.433 -9.287 -4.535 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -5.908 -9.735 -4.483 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -5.796 -10.513 -6.049 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.703 -12.621 -6.199 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.342 -13.551 -4.741 1.00 0.00 H new ATOM 840 N SER A 61 -3.160 -6.961 -7.829 1.00 0.00 N ATOM 841 CA SER A 61 -1.958 -6.259 -8.357 1.00 0.00 C ATOM 842 C SER A 61 -2.319 -4.821 -8.738 1.00 0.00 C ATOM 843 O SER A 61 -3.312 -4.571 -9.391 1.00 0.00 O ATOM 844 CB SER A 61 -1.439 -6.993 -9.594 1.00 0.00 C ATOM 845 OG SER A 61 -0.793 -6.064 -10.454 1.00 0.00 O ATOM 0 H SER A 61 -3.952 -7.013 -8.469 1.00 0.00 H new ATOM 0 HA SER A 61 -1.187 -6.246 -7.587 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.743 -7.779 -9.300 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.264 -7.477 -10.117 1.00 0.00 H new ATOM 0 HG SER A 61 -1.431 -5.741 -11.124 1.00 0.00 H new ATOM 851 N ALA A 62 -1.510 -3.873 -8.346 1.00 0.00 N ATOM 852 CA ALA A 62 -1.800 -2.455 -8.698 1.00 0.00 C ATOM 853 C ALA A 62 -0.926 -2.042 -9.883 1.00 0.00 C ATOM 854 O ALA A 62 -0.969 -0.915 -10.337 1.00 0.00 O ATOM 855 CB ALA A 62 -1.499 -1.551 -7.502 1.00 0.00 C ATOM 0 H ALA A 62 -0.662 -4.020 -7.798 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.852 -2.356 -8.964 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.713 -0.515 -7.766 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.121 -1.846 -6.657 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.448 -1.646 -7.229 1.00 0.00 H new ATOM 861 N ASP A 63 -0.135 -2.948 -10.393 1.00 0.00 N ATOM 862 CA ASP A 63 0.737 -2.615 -11.554 1.00 0.00 C ATOM 863 C ASP A 63 0.338 -3.489 -12.743 1.00 0.00 C ATOM 864 O ASP A 63 -0.666 -4.175 -12.710 1.00 0.00 O ATOM 865 CB ASP A 63 2.199 -2.876 -11.201 1.00 0.00 C ATOM 866 CG ASP A 63 2.409 -2.716 -9.693 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.254 -3.698 -8.985 1.00 0.00 O ATOM 868 OD2 ASP A 63 2.722 -1.614 -9.272 1.00 0.00 O ATOM 0 H ASP A 63 -0.056 -3.907 -10.054 1.00 0.00 H new ATOM 0 HA ASP A 63 0.616 -1.562 -11.808 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.483 -3.881 -11.512 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.842 -2.182 -11.742 1.00 0.00 H new ATOM 873 N CYS A 64 1.110 -3.475 -13.794 1.00 0.00 N ATOM 874 CA CYS A 64 0.763 -4.309 -14.976 1.00 0.00 C ATOM 875 C CYS A 64 2.031 -4.928 -15.558 1.00 0.00 C ATOM 876 O CYS A 64 2.869 -4.237 -16.103 1.00 0.00 O ATOM 877 CB CYS A 64 0.068 -3.444 -16.026 1.00 0.00 C ATOM 878 SG CYS A 64 -0.325 -4.451 -17.476 1.00 0.00 S ATOM 0 H CYS A 64 1.963 -2.924 -13.885 1.00 0.00 H new ATOM 0 HA CYS A 64 0.088 -5.109 -14.672 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.844 -3.013 -15.612 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.712 -2.613 -16.312 1.00 0.00 H new ATOM 883 N PRO A 65 2.131 -6.224 -15.410 1.00 0.00 N ATOM 884 CA PRO A 65 3.281 -6.989 -15.894 1.00 0.00 C ATOM 885 C PRO A 65 3.145 -7.280 -17.392 1.00 0.00 C ATOM 886 O PRO A 65 2.071 -7.200 -17.956 1.00 0.00 O ATOM 887 CB PRO A 65 3.208 -8.279 -15.080 1.00 0.00 C ATOM 888 CG PRO A 65 1.749 -8.429 -14.598 1.00 0.00 C ATOM 889 CD PRO A 65 1.100 -7.047 -14.741 1.00 0.00 C ATOM 0 HA PRO A 65 4.228 -6.463 -15.777 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.503 -9.135 -15.687 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.892 -8.239 -14.232 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.218 -9.171 -15.194 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.715 -8.768 -13.563 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.186 -7.097 -15.332 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.829 -6.633 -13.770 1.00 0.00 H new ATOM 897 N ARG A 66 4.228 -7.613 -18.036 1.00 0.00 N ATOM 898 CA ARG A 66 4.173 -7.907 -19.491 1.00 0.00 C ATOM 899 C ARG A 66 3.539 -9.281 -19.720 1.00 0.00 C ATOM 900 O ARG A 66 3.867 -10.245 -19.057 1.00 0.00 O ATOM 901 CB ARG A 66 5.593 -7.905 -20.062 1.00 0.00 C ATOM 902 CG ARG A 66 5.804 -6.652 -20.912 1.00 0.00 C ATOM 903 CD ARG A 66 6.809 -5.729 -20.221 1.00 0.00 C ATOM 904 NE ARG A 66 6.547 -4.319 -20.627 1.00 0.00 N ATOM 905 CZ ARG A 66 5.576 -3.650 -20.068 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.385 -3.727 -18.780 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.790 -2.907 -20.799 1.00 0.00 N ATOM 0 H ARG A 66 5.153 -7.694 -17.613 1.00 0.00 H new ATOM 0 HA ARG A 66 3.573 -7.145 -19.989 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.321 -7.933 -19.252 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.754 -8.798 -20.666 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.169 -6.928 -21.901 1.00 0.00 H new ATOM 0 HG3 ARG A 66 4.856 -6.133 -21.055 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.726 -5.829 -19.139 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.826 -6.014 -20.491 1.00 0.00 H new ATOM 0 HE ARG A 66 7.126 -3.877 -21.341 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.995 -4.311 -18.208 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.626 -3.203 -18.345 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.935 -2.849 -21.807 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.031 -2.384 -20.362 1.00 0.00 H new ATOM 921 N TYR A 67 2.637 -9.380 -20.657 1.00 0.00 N ATOM 922 CA TYR A 67 1.989 -10.686 -20.935 1.00 0.00 C ATOM 923 C TYR A 67 1.839 -10.870 -22.445 1.00 0.00 C ATOM 924 O TYR A 67 0.785 -11.220 -22.937 1.00 0.00 O ATOM 925 CB TYR A 67 0.615 -10.731 -20.274 1.00 0.00 C ATOM 926 CG TYR A 67 0.379 -12.104 -19.689 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.999 -13.224 -20.258 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.460 -12.258 -18.578 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.779 -14.497 -19.716 1.00 0.00 C ATOM 930 CE2 TYR A 67 -0.680 -13.531 -18.037 1.00 0.00 C ATOM 931 CZ TYR A 67 -0.061 -14.650 -18.607 1.00 0.00 C ATOM 932 OH TYR A 67 -0.277 -15.904 -18.073 1.00 0.00 O ATOM 0 H TYR A 67 2.322 -8.607 -21.243 1.00 0.00 H new ATOM 0 HA TYR A 67 2.607 -11.488 -20.531 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.552 -9.975 -19.491 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.159 -10.498 -21.005 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.646 -13.106 -21.114 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.937 -11.395 -18.138 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.258 -15.360 -20.154 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.327 -13.649 -17.180 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.884 -15.833 -17.307 1.00 0.00 H new ATOM 942 N HIS A 68 2.888 -10.636 -23.185 1.00 0.00 N ATOM 943 CA HIS A 68 2.809 -10.797 -24.664 1.00 0.00 C ATOM 944 C HIS A 68 4.112 -11.409 -25.180 1.00 0.00 C ATOM 945 O HIS A 68 5.061 -11.466 -24.415 1.00 0.00 O ATOM 946 CB HIS A 68 2.600 -9.428 -25.312 1.00 0.00 C ATOM 947 CG HIS A 68 3.632 -8.466 -24.791 1.00 0.00 C ATOM 948 ND1 HIS A 68 5.003 -8.466 -24.860 1.00 0.00 N flip ATOM 949 CD2 HIS A 68 3.288 -7.321 -24.092 1.00 0.00 C flip ATOM 950 CE1 HIS A 68 5.504 -7.340 -24.215 1.00 0.00 C flip ATOM 951 NE2 HIS A 68 4.429 -6.685 -23.770 1.00 0.00 N flip ATOM 952 OXT HIS A 68 4.140 -11.810 -26.332 1.00 0.00 O ATOM 0 H HIS A 68 3.797 -10.340 -22.829 1.00 0.00 H new ATOM 0 HA HIS A 68 1.975 -11.452 -24.915 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.678 -9.511 -26.396 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.598 -9.058 -25.092 1.00 0.00 H new ATOM 0 HD2 HIS A 68 2.286 -6.998 -23.850 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.540 -7.057 -24.099 1.00 0.00 H new ATOM 0 HE2 HIS A 68 4.468 -5.809 -23.249 1.00 0.00 H new