USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 416 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 Set 1.1: A 41 MET CE :methyl 163:sc=-0.000868 (180deg=-0.296) USER MOD Set 1.2: A 45 THR OG1 : rot -100:sc= -4.3! USER MOD Single : A 10 SER OG : rot 54:sc= 1.03 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 19:sc= 0.0102 USER MOD Single : A 22 LYS NZ :NH3+ 170:sc= -0.0367 (180deg=-0.105) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -2.19! C(o=-2.2!,f=-8.6!) USER MOD Single : A 37 GLN : amide:sc=-0.00153 X(o=-0.0015,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -2.14 F(o=-9.7!,f=-2.1) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 69 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 72 HIS :FLIP no HD1:sc= -1.26 F(o=-1.8,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -2.179 6.254 5.270 1.00 0.00 N ATOM 36 CA GLU A 4 -2.423 7.691 5.181 1.00 0.00 C ATOM 37 C GLU A 4 -1.115 8.479 5.112 1.00 0.00 C ATOM 38 O GLU A 4 -0.918 9.290 4.207 1.00 0.00 O ATOM 39 CB GLU A 4 -3.250 8.158 6.380 1.00 0.00 C ATOM 40 CG GLU A 4 -4.354 7.188 6.769 1.00 0.00 C ATOM 41 CD GLU A 4 -5.113 6.658 5.568 1.00 0.00 C ATOM 42 OE1 GLU A 4 -4.541 5.838 4.820 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.278 7.064 5.376 1.00 0.00 O ATOM 0 HA GLU A 4 -2.977 7.879 4.261 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.588 8.304 7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.693 9.127 6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.921 6.352 7.319 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.050 7.687 7.443 1.00 0.00 H new ATOM 50 N GLU A 5 -0.227 8.244 6.075 1.00 0.00 N ATOM 51 CA GLU A 5 1.054 8.941 6.120 1.00 0.00 C ATOM 52 C GLU A 5 1.960 8.496 4.977 1.00 0.00 C ATOM 53 O GLU A 5 1.537 7.757 4.088 1.00 0.00 O ATOM 54 CB GLU A 5 1.747 8.692 7.460 1.00 0.00 C ATOM 55 CG GLU A 5 0.806 8.747 8.652 1.00 0.00 C ATOM 56 CD GLU A 5 1.543 8.740 9.977 1.00 0.00 C ATOM 57 OE1 GLU A 5 2.236 7.741 10.265 1.00 0.00 O ATOM 58 OE2 GLU A 5 1.427 9.732 10.727 1.00 0.00 O ATOM 0 H GLU A 5 -0.371 7.577 6.833 1.00 0.00 H new ATOM 0 HA GLU A 5 0.860 10.008 6.010 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.230 7.715 7.434 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.535 9.433 7.595 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.194 9.646 8.586 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.127 7.895 8.614 1.00 0.00 H new ATOM 65 N CYS A 6 3.208 8.956 5.003 1.00 0.00 N ATOM 66 CA CYS A 6 4.169 8.609 3.963 1.00 0.00 C ATOM 67 C CYS A 6 3.773 9.254 2.638 1.00 0.00 C ATOM 68 O CYS A 6 2.612 9.198 2.236 1.00 0.00 O ATOM 69 CB CYS A 6 4.253 7.089 3.808 1.00 0.00 C ATOM 70 SG CYS A 6 5.618 6.518 2.746 1.00 0.00 S ATOM 0 H CYS A 6 3.576 9.568 5.731 1.00 0.00 H new ATOM 0 HA CYS A 6 5.149 8.987 4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.364 6.640 4.795 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.312 6.725 3.397 1.00 0.00 H new ATOM 75 N ASP A 7 4.737 9.878 1.968 1.00 0.00 N ATOM 76 CA ASP A 7 4.467 10.541 0.697 1.00 0.00 C ATOM 77 C ASP A 7 5.482 10.145 -0.372 1.00 0.00 C ATOM 78 O ASP A 7 6.103 11.005 -0.997 1.00 0.00 O ATOM 79 CB ASP A 7 4.475 12.059 0.882 1.00 0.00 C ATOM 80 CG ASP A 7 3.324 12.542 1.742 1.00 0.00 C ATOM 81 OD1 ASP A 7 3.484 12.584 2.980 1.00 0.00 O ATOM 82 OD2 ASP A 7 2.262 12.879 1.178 1.00 0.00 O ATOM 0 H ASP A 7 5.706 9.938 2.281 1.00 0.00 H new ATOM 0 HA ASP A 7 3.481 10.220 0.361 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.418 12.362 1.338 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.423 12.542 -0.094 1.00 0.00 H new ATOM 87 N CYS A 8 5.641 8.843 -0.586 1.00 0.00 N ATOM 88 CA CYS A 8 6.577 8.349 -1.591 1.00 0.00 C ATOM 89 C CYS A 8 5.878 7.435 -2.600 1.00 0.00 C ATOM 90 O CYS A 8 6.439 7.116 -3.649 1.00 0.00 O ATOM 91 CB CYS A 8 7.724 7.577 -0.940 1.00 0.00 C ATOM 92 SG CYS A 8 8.750 8.526 0.229 1.00 0.00 S ATOM 0 H CYS A 8 5.137 8.114 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 8 6.974 9.221 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.307 6.718 -0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.369 7.187 -1.728 1.00 0.00 H new ATOM 97 N GLY A 9 4.668 6.994 -2.267 1.00 0.00 N ATOM 98 CA GLY A 9 3.928 6.102 -3.142 1.00 0.00 C ATOM 99 C GLY A 9 3.587 4.810 -2.433 1.00 0.00 C ATOM 100 O GLY A 9 3.808 4.692 -1.231 1.00 0.00 O ATOM 0 H GLY A 9 4.185 7.240 -1.403 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.013 6.591 -3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.518 5.888 -4.033 1.00 0.00 H new ATOM 104 N SER A 10 3.051 3.832 -3.151 1.00 0.00 N ATOM 105 CA SER A 10 2.712 2.573 -2.510 1.00 0.00 C ATOM 106 C SER A 10 2.327 1.473 -3.494 1.00 0.00 C ATOM 107 O SER A 10 3.108 0.554 -3.740 1.00 0.00 O ATOM 108 CB SER A 10 1.607 2.789 -1.482 1.00 0.00 C ATOM 109 OG SER A 10 2.134 3.276 -0.260 1.00 0.00 O ATOM 0 H SER A 10 2.847 3.883 -4.149 1.00 0.00 H new ATOM 0 HA SER A 10 3.615 2.224 -2.010 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.875 3.496 -1.873 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.081 1.851 -1.306 1.00 0.00 H new ATOM 0 HG SER A 10 2.664 4.083 -0.431 1.00 0.00 H new ATOM 115 N PRO A 11 1.117 1.533 -4.056 1.00 0.00 N ATOM 116 CA PRO A 11 0.639 0.518 -4.994 1.00 0.00 C ATOM 117 C PRO A 11 1.367 0.573 -6.329 1.00 0.00 C ATOM 118 O PRO A 11 1.056 1.398 -7.187 1.00 0.00 O ATOM 119 CB PRO A 11 -0.838 0.864 -5.157 1.00 0.00 C ATOM 120 CG PRO A 11 -0.916 2.323 -4.872 1.00 0.00 C ATOM 121 CD PRO A 11 0.117 2.582 -3.813 1.00 0.00 C ATOM 0 HA PRO A 11 0.811 -0.495 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.189 0.637 -6.164 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.458 0.292 -4.467 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.714 2.909 -5.769 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.911 2.602 -4.526 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.548 3.579 -3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.307 2.510 -2.811 1.00 0.00 H new ATOM 129 N GLY A 12 2.352 -0.305 -6.487 1.00 0.00 N ATOM 130 CA GLY A 12 3.129 -0.334 -7.710 1.00 0.00 C ATOM 131 C GLY A 12 4.411 0.450 -7.559 1.00 0.00 C ATOM 132 O GLY A 12 5.430 0.130 -8.172 1.00 0.00 O ATOM 0 H GLY A 12 2.625 -0.997 -5.789 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.359 -1.366 -7.974 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.540 0.080 -8.528 1.00 0.00 H new ATOM 136 N ASN A 13 4.353 1.475 -6.720 1.00 0.00 N ATOM 137 CA ASN A 13 5.504 2.319 -6.447 1.00 0.00 C ATOM 138 C ASN A 13 5.732 2.405 -4.943 1.00 0.00 C ATOM 139 O ASN A 13 5.712 3.489 -4.361 1.00 0.00 O ATOM 140 CB ASN A 13 5.293 3.718 -7.028 1.00 0.00 C ATOM 141 CG ASN A 13 5.083 3.695 -8.530 1.00 0.00 C ATOM 142 OD1 ASN A 13 3.950 3.671 -9.010 1.00 0.00 O ATOM 143 ND2 ASN A 13 6.179 3.701 -9.280 1.00 0.00 N ATOM 0 H ASN A 13 3.510 1.743 -6.212 1.00 0.00 H new ATOM 0 HA ASN A 13 6.383 1.880 -6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.429 4.180 -6.550 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.157 4.340 -6.794 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.101 3.685 -10.297 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.099 3.721 -8.839 1.00 0.00 H new ATOM 150 N PRO A 14 5.952 1.245 -4.300 1.00 0.00 N ATOM 151 CA PRO A 14 6.187 1.136 -2.875 1.00 0.00 C ATOM 152 C PRO A 14 6.677 2.432 -2.250 1.00 0.00 C ATOM 153 O PRO A 14 7.680 3.006 -2.673 1.00 0.00 O ATOM 154 CB PRO A 14 7.252 0.050 -2.834 1.00 0.00 C ATOM 155 CG PRO A 14 6.925 -0.850 -3.993 1.00 0.00 C ATOM 156 CD PRO A 14 5.999 -0.083 -4.914 1.00 0.00 C ATOM 0 HA PRO A 14 5.286 0.912 -2.303 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.252 0.472 -2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.226 -0.495 -1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.833 -1.144 -4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.448 -1.766 -3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.385 -0.043 -5.933 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.011 -0.540 -4.965 1.00 0.00 H new ATOM 164 N CYS A 15 5.942 2.891 -1.247 1.00 0.00 N ATOM 165 CA CYS A 15 6.268 4.128 -0.558 1.00 0.00 C ATOM 166 C CYS A 15 7.770 4.333 -0.433 1.00 0.00 C ATOM 167 O CYS A 15 8.399 3.882 0.521 1.00 0.00 O ATOM 168 CB CYS A 15 5.618 4.160 0.826 1.00 0.00 C ATOM 169 SG CYS A 15 4.667 5.678 1.163 1.00 0.00 S ATOM 0 H CYS A 15 5.110 2.420 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 15 5.871 4.945 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.956 3.299 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.395 4.054 1.583 1.00 0.00 H new ATOM 174 N CYS A 16 8.324 5.059 -1.391 1.00 0.00 N ATOM 175 CA CYS A 16 9.740 5.397 -1.393 1.00 0.00 C ATOM 176 C CYS A 16 10.632 4.286 -1.933 1.00 0.00 C ATOM 177 O CYS A 16 11.721 4.049 -1.410 1.00 0.00 O ATOM 178 CB CYS A 16 10.186 5.819 0.010 1.00 0.00 C ATOM 179 SG CYS A 16 10.567 7.601 0.162 1.00 0.00 S ATOM 0 H CYS A 16 7.807 5.430 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 16 9.857 6.235 -2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.401 5.563 0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.069 5.244 0.288 1.00 0.00 H new ATOM 184 N ASP A 17 10.193 3.638 -3.007 1.00 0.00 N ATOM 185 CA ASP A 17 10.983 2.583 -3.629 1.00 0.00 C ATOM 186 C ASP A 17 12.218 3.174 -4.305 1.00 0.00 C ATOM 187 O ASP A 17 13.141 2.450 -4.683 1.00 0.00 O ATOM 188 CB ASP A 17 10.145 1.817 -4.656 1.00 0.00 C ATOM 189 CG ASP A 17 9.244 2.730 -5.464 1.00 0.00 C ATOM 190 OD1 ASP A 17 8.575 3.593 -4.857 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.206 2.582 -6.703 1.00 0.00 O ATOM 0 H ASP A 17 9.299 3.824 -3.462 1.00 0.00 H new ATOM 0 HA ASP A 17 11.301 1.890 -2.850 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.808 1.276 -5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.537 1.073 -4.142 1.00 0.00 H new ATOM 196 N ALA A 18 12.222 4.498 -4.465 1.00 0.00 N ATOM 197 CA ALA A 18 13.332 5.199 -5.099 1.00 0.00 C ATOM 198 C ALA A 18 13.220 5.131 -6.614 1.00 0.00 C ATOM 199 O ALA A 18 13.386 6.133 -7.310 1.00 0.00 O ATOM 200 CB ALA A 18 14.658 4.613 -4.638 1.00 0.00 C ATOM 0 H ALA A 18 11.462 5.107 -4.161 1.00 0.00 H new ATOM 0 HA ALA A 18 13.290 6.247 -4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.478 5.146 -5.119 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.744 4.715 -3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.703 3.558 -4.908 1.00 0.00 H new ATOM 206 N ALA A 19 12.938 3.938 -7.113 1.00 0.00 N ATOM 207 CA ALA A 19 12.801 3.711 -8.540 1.00 0.00 C ATOM 208 C ALA A 19 12.259 2.314 -8.810 1.00 0.00 C ATOM 209 O ALA A 19 11.507 2.097 -9.760 1.00 0.00 O ATOM 210 CB ALA A 19 14.141 3.902 -9.223 1.00 0.00 C ATOM 0 H ALA A 19 12.798 3.104 -6.542 1.00 0.00 H new ATOM 0 HA ALA A 19 12.093 4.434 -8.945 1.00 0.00 H new ATOM 0 HB1 ALA A 19 14.031 3.730 -10.294 1.00 0.00 H new ATOM 0 HB2 ALA A 19 14.494 4.919 -9.053 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.862 3.194 -8.814 1.00 0.00 H new ATOM 216 N THR A 20 12.649 1.369 -7.960 1.00 0.00 N ATOM 217 CA THR A 20 12.210 -0.009 -8.089 1.00 0.00 C ATOM 218 C THR A 20 11.936 -0.599 -6.712 1.00 0.00 C ATOM 219 O THR A 20 12.813 -0.594 -5.851 1.00 0.00 O ATOM 220 CB THR A 20 13.272 -0.834 -8.817 1.00 0.00 C ATOM 221 OG1 THR A 20 13.182 -0.641 -10.218 1.00 0.00 O ATOM 222 CG2 THR A 20 13.167 -2.318 -8.549 1.00 0.00 C ATOM 0 H THR A 20 13.272 1.538 -7.171 1.00 0.00 H new ATOM 0 HA THR A 20 11.289 -0.034 -8.672 1.00 0.00 H new ATOM 0 HB THR A 20 14.228 -0.481 -8.430 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.683 0.182 -10.403 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.950 -2.843 -9.096 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.283 -2.504 -7.481 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.192 -2.679 -8.876 1.00 0.00 H new ATOM 230 N CYS A 21 10.710 -1.089 -6.523 1.00 0.00 N ATOM 231 CA CYS A 21 10.277 -1.682 -5.254 1.00 0.00 C ATOM 232 C CYS A 21 11.458 -2.071 -4.364 1.00 0.00 C ATOM 233 O CYS A 21 11.863 -3.233 -4.329 1.00 0.00 O ATOM 234 CB CYS A 21 9.401 -2.911 -5.523 1.00 0.00 C ATOM 235 SG CYS A 21 7.931 -2.573 -6.549 1.00 0.00 S ATOM 0 H CYS A 21 9.989 -1.087 -7.244 1.00 0.00 H new ATOM 0 HA CYS A 21 9.701 -0.926 -4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.006 -3.673 -6.014 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.076 -3.327 -4.569 1.00 0.00 H new ATOM 240 N LYS A 22 12.003 -1.092 -3.641 1.00 0.00 N ATOM 241 CA LYS A 22 13.132 -1.344 -2.749 1.00 0.00 C ATOM 242 C LYS A 22 13.453 -0.127 -1.880 1.00 0.00 C ATOM 243 O LYS A 22 14.511 0.483 -2.031 1.00 0.00 O ATOM 244 CB LYS A 22 14.366 -1.738 -3.562 1.00 0.00 C ATOM 245 CG LYS A 22 15.180 -2.855 -2.930 1.00 0.00 C ATOM 246 CD LYS A 22 16.138 -2.319 -1.879 1.00 0.00 C ATOM 247 CE LYS A 22 15.720 -2.739 -0.479 1.00 0.00 C ATOM 248 NZ LYS A 22 15.800 -1.609 0.487 1.00 0.00 N ATOM 0 H LYS A 22 11.683 -0.124 -3.656 1.00 0.00 H new ATOM 0 HA LYS A 22 12.851 -2.163 -2.087 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.051 -2.049 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 22 15.003 -0.862 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.509 -3.583 -2.475 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.742 -3.379 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 22 17.145 -2.683 -2.084 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.174 -1.231 -1.938 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.700 -3.123 -0.505 1.00 0.00 H new ATOM 0 HE3 LYS A 22 16.359 -3.554 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.351 -1.886 1.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.797 -1.370 0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.308 -0.781 0.094 1.00 0.00 H new ATOM 262 N LEU A 23 12.549 0.224 -0.965 1.00 0.00 N ATOM 263 CA LEU A 23 12.774 1.366 -0.084 1.00 0.00 C ATOM 264 C LEU A 23 13.539 0.947 1.166 1.00 0.00 C ATOM 265 O LEU A 23 13.069 0.116 1.943 1.00 0.00 O ATOM 266 CB LEU A 23 11.448 2.034 0.302 1.00 0.00 C ATOM 267 CG LEU A 23 10.455 1.172 1.079 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.784 1.993 2.166 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.426 0.594 0.125 1.00 0.00 C ATOM 0 H LEU A 23 11.664 -0.261 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 23 13.377 2.091 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.672 2.919 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 23 10.961 2.379 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 23 10.988 0.350 1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.079 1.367 2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.540 2.373 2.854 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.251 2.830 1.714 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.719 -0.021 0.682 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.891 1.405 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.928 -0.019 -0.624 1.00 0.00 H new ATOM 281 N ARG A 24 14.725 1.529 1.350 1.00 0.00 N ATOM 282 CA ARG A 24 15.563 1.218 2.504 1.00 0.00 C ATOM 283 C ARG A 24 14.707 0.939 3.727 1.00 0.00 C ATOM 284 O ARG A 24 15.047 0.109 4.570 1.00 0.00 O ATOM 285 CB ARG A 24 16.531 2.368 2.788 1.00 0.00 C ATOM 286 CG ARG A 24 17.243 2.882 1.548 1.00 0.00 C ATOM 287 CD ARG A 24 18.537 3.597 1.903 1.00 0.00 C ATOM 288 NE ARG A 24 19.413 3.750 0.745 1.00 0.00 N ATOM 289 CZ ARG A 24 20.314 4.720 0.627 1.00 0.00 C ATOM 290 NH1 ARG A 24 20.455 5.617 1.592 1.00 0.00 N ATOM 291 NH2 ARG A 24 21.073 4.793 -0.458 1.00 0.00 N ATOM 0 H ARG A 24 15.125 2.218 0.713 1.00 0.00 H new ATOM 0 HA ARG A 24 16.142 0.323 2.274 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.982 3.189 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.274 2.036 3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.459 2.049 0.879 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.587 3.563 1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.307 4.579 2.316 1.00 0.00 H new ATOM 0 HD3 ARG A 24 19.058 3.039 2.681 1.00 0.00 H new ATOM 0 HE ARG A 24 19.329 3.075 -0.015 1.00 0.00 H new ATOM 0 HH11 ARG A 24 19.872 5.564 2.427 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.147 6.361 1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.966 4.104 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 24 21.764 5.538 -0.548 1.00 0.00 H new ATOM 305 N GLN A 25 13.586 1.632 3.799 1.00 0.00 N ATOM 306 CA GLN A 25 12.648 1.467 4.898 1.00 0.00 C ATOM 307 C GLN A 25 11.607 0.412 4.533 1.00 0.00 C ATOM 308 O GLN A 25 11.927 -0.573 3.866 1.00 0.00 O ATOM 309 CB GLN A 25 11.971 2.801 5.220 1.00 0.00 C ATOM 310 CG GLN A 25 12.937 3.972 5.289 1.00 0.00 C ATOM 311 CD GLN A 25 13.403 4.260 6.702 1.00 0.00 C ATOM 312 OE1 GLN A 25 14.239 3.542 7.251 1.00 0.00 O ATOM 313 NE2 GLN A 25 12.863 5.316 7.300 1.00 0.00 N ATOM 0 H GLN A 25 13.300 2.321 3.104 1.00 0.00 H new ATOM 0 HA GLN A 25 13.189 1.135 5.784 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.216 3.008 4.462 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.450 2.714 6.173 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.802 3.762 4.661 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.455 4.860 4.881 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.173 5.884 6.808 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.138 5.559 8.252 1.00 0.00 H new ATOM 322 N GLY A 26 10.365 0.616 4.956 1.00 0.00 N ATOM 323 CA GLY A 26 9.322 -0.339 4.638 1.00 0.00 C ATOM 324 C GLY A 26 8.006 0.328 4.292 1.00 0.00 C ATOM 325 O GLY A 26 7.296 0.810 5.174 1.00 0.00 O ATOM 0 H GLY A 26 10.064 1.419 5.509 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.644 -0.957 3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.175 -1.006 5.487 1.00 0.00 H new ATOM 329 N ALA A 27 7.680 0.356 3.002 1.00 0.00 N ATOM 330 CA ALA A 27 6.445 0.966 2.541 1.00 0.00 C ATOM 331 C ALA A 27 5.275 -0.019 2.614 1.00 0.00 C ATOM 332 O ALA A 27 4.355 0.041 1.799 1.00 0.00 O ATOM 333 CB ALA A 27 6.609 1.492 1.117 1.00 0.00 C ATOM 0 H ALA A 27 8.258 -0.038 2.260 1.00 0.00 H new ATOM 0 HA ALA A 27 6.220 1.803 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.675 1.946 0.787 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.403 2.238 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.867 0.668 0.452 1.00 0.00 H new ATOM 339 N GLN A 28 5.315 -0.931 3.590 1.00 0.00 N ATOM 340 CA GLN A 28 4.254 -1.925 3.749 1.00 0.00 C ATOM 341 C GLN A 28 2.901 -1.261 3.930 1.00 0.00 C ATOM 342 O GLN A 28 2.591 -0.760 5.010 1.00 0.00 O ATOM 343 CB GLN A 28 4.502 -2.815 4.959 1.00 0.00 C ATOM 344 CG GLN A 28 5.953 -3.150 5.185 1.00 0.00 C ATOM 345 CD GLN A 28 6.510 -2.515 6.444 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.403 -1.671 6.384 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.984 -2.921 7.593 1.00 0.00 N ATOM 0 H GLN A 28 6.066 -1.000 4.277 1.00 0.00 H new ATOM 0 HA GLN A 28 4.257 -2.526 2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 28 4.111 -2.320 5.848 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.940 -3.741 4.837 1.00 0.00 H new ATOM 0 HG2 GLN A 28 6.066 -4.232 5.248 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.537 -2.818 4.326 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.245 -3.624 7.595 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.319 -2.530 8.474 1.00 0.00 H new ATOM 356 N CYS A 29 2.094 -1.256 2.885 1.00 0.00 N ATOM 357 CA CYS A 29 0.779 -0.644 2.976 1.00 0.00 C ATOM 358 C CYS A 29 0.932 0.765 3.510 1.00 0.00 C ATOM 359 O CYS A 29 0.194 1.201 4.394 1.00 0.00 O ATOM 360 CB CYS A 29 -0.123 -1.460 3.902 1.00 0.00 C ATOM 361 SG CYS A 29 -0.691 -3.033 3.185 1.00 0.00 S ATOM 0 H CYS A 29 2.319 -1.661 1.977 1.00 0.00 H new ATOM 0 HA CYS A 29 0.320 -0.617 1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.416 -1.668 4.827 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.992 -0.859 4.168 1.00 0.00 H new ATOM 366 N ALA A 30 1.913 1.464 2.964 1.00 0.00 N ATOM 367 CA ALA A 30 2.199 2.834 3.377 1.00 0.00 C ATOM 368 C ALA A 30 1.031 3.741 3.015 1.00 0.00 C ATOM 369 O ALA A 30 -0.124 3.345 3.175 1.00 0.00 O ATOM 370 CB ALA A 30 3.489 3.320 2.736 1.00 0.00 C ATOM 0 H ALA A 30 2.528 1.107 2.232 1.00 0.00 H new ATOM 0 HA ALA A 30 2.331 2.861 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.690 4.343 3.053 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.313 2.676 3.044 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.390 3.289 1.651 1.00 0.00 H new ATOM 376 N GLU A 31 1.312 4.941 2.492 1.00 0.00 N ATOM 377 CA GLU A 31 0.235 5.839 2.081 1.00 0.00 C ATOM 378 C GLU A 31 -0.824 5.006 1.380 1.00 0.00 C ATOM 379 O GLU A 31 -2.021 5.278 1.455 1.00 0.00 O ATOM 380 CB GLU A 31 0.764 6.928 1.145 1.00 0.00 C ATOM 381 CG GLU A 31 -0.317 7.585 0.304 1.00 0.00 C ATOM 382 CD GLU A 31 -0.224 9.098 0.312 1.00 0.00 C ATOM 383 OE1 GLU A 31 -0.276 9.690 1.411 1.00 0.00 O ATOM 384 OE2 GLU A 31 -0.099 9.692 -0.780 1.00 0.00 O ATOM 0 H GLU A 31 2.254 5.303 2.347 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.190 6.336 2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.266 7.692 1.738 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.514 6.494 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.242 7.226 -0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.296 7.283 0.677 1.00 0.00 H new ATOM 391 N GLY A 32 -0.336 3.951 0.737 1.00 0.00 N ATOM 392 CA GLY A 32 -1.180 3.006 0.052 1.00 0.00 C ATOM 393 C GLY A 32 -0.591 1.617 0.165 1.00 0.00 C ATOM 394 O GLY A 32 0.013 1.288 1.183 1.00 0.00 O ATOM 0 H GLY A 32 0.659 3.735 0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.182 3.022 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.278 3.285 -0.997 1.00 0.00 H new ATOM 398 N LEU A 33 -0.744 0.802 -0.866 1.00 0.00 N ATOM 399 CA LEU A 33 -0.187 -0.551 -0.832 1.00 0.00 C ATOM 400 C LEU A 33 1.361 -0.548 -0.902 1.00 0.00 C ATOM 401 O LEU A 33 2.010 0.294 -0.281 1.00 0.00 O ATOM 402 CB LEU A 33 -0.787 -1.403 -1.948 1.00 0.00 C ATOM 403 CG LEU A 33 -1.045 -2.861 -1.560 1.00 0.00 C ATOM 404 CD1 LEU A 33 0.112 -3.418 -0.749 1.00 0.00 C ATOM 405 CD2 LEU A 33 -2.327 -2.974 -0.765 1.00 0.00 C ATOM 0 H LEU A 33 -1.239 1.042 -1.725 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.457 -0.993 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.727 -0.953 -2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.116 -1.381 -2.806 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.139 -3.443 -2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.095 -4.455 -0.485 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.027 -3.369 -1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.235 -2.830 0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.498 -4.016 -0.496 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.247 -2.374 0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -3.161 -2.613 -1.367 1.00 0.00 H new ATOM 417 N CYS A 34 1.946 -1.505 -1.642 1.00 0.00 N ATOM 418 CA CYS A 34 3.407 -1.625 -1.778 1.00 0.00 C ATOM 419 C CYS A 34 3.744 -2.663 -2.843 1.00 0.00 C ATOM 420 O CYS A 34 2.903 -3.009 -3.673 1.00 0.00 O ATOM 421 CB CYS A 34 4.043 -2.046 -0.449 1.00 0.00 C ATOM 422 SG CYS A 34 5.711 -1.394 -0.113 1.00 0.00 S ATOM 0 H CYS A 34 1.424 -2.212 -2.159 1.00 0.00 H new ATOM 0 HA CYS A 34 3.804 -0.652 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.384 -1.733 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.089 -3.135 -0.421 1.00 0.00 H new ATOM 427 N CYS A 35 4.973 -3.171 -2.806 1.00 0.00 N ATOM 428 CA CYS A 35 5.402 -4.184 -3.763 1.00 0.00 C ATOM 429 C CYS A 35 6.772 -4.751 -3.404 1.00 0.00 C ATOM 430 O CYS A 35 7.063 -5.919 -3.663 1.00 0.00 O ATOM 431 CB CYS A 35 5.410 -3.596 -5.185 1.00 0.00 C ATOM 432 SG CYS A 35 6.749 -4.202 -6.271 1.00 0.00 S ATOM 0 H CYS A 35 5.685 -2.899 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 35 4.690 -5.008 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.453 -3.817 -5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.486 -2.511 -5.112 1.00 0.00 H new ATOM 437 N ASP A 36 7.609 -3.907 -2.833 1.00 0.00 N ATOM 438 CA ASP A 36 8.961 -4.295 -2.458 1.00 0.00 C ATOM 439 C ASP A 36 8.983 -5.115 -1.175 1.00 0.00 C ATOM 440 O ASP A 36 7.941 -5.398 -0.583 1.00 0.00 O ATOM 441 CB ASP A 36 9.824 -3.046 -2.295 1.00 0.00 C ATOM 442 CG ASP A 36 9.596 -2.343 -0.978 1.00 0.00 C ATOM 443 OD1 ASP A 36 8.598 -1.607 -0.869 1.00 0.00 O ATOM 444 OD2 ASP A 36 10.416 -2.529 -0.054 1.00 0.00 O ATOM 0 H ASP A 36 7.376 -2.938 -2.616 1.00 0.00 H new ATOM 0 HA ASP A 36 9.362 -4.923 -3.253 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.875 -3.323 -2.376 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.613 -2.355 -3.111 1.00 0.00 H new ATOM 449 N GLN A 37 10.187 -5.493 -0.753 1.00 0.00 N ATOM 450 CA GLN A 37 10.367 -6.280 0.457 1.00 0.00 C ATOM 451 C GLN A 37 9.625 -5.649 1.629 1.00 0.00 C ATOM 452 O GLN A 37 9.347 -6.320 2.623 1.00 0.00 O ATOM 453 CB GLN A 37 11.854 -6.412 0.790 1.00 0.00 C ATOM 454 CG GLN A 37 12.626 -7.261 -0.207 1.00 0.00 C ATOM 455 CD GLN A 37 14.108 -6.943 -0.219 1.00 0.00 C ATOM 456 OE1 GLN A 37 14.923 -7.709 0.296 1.00 0.00 O ATOM 457 NE2 GLN A 37 14.465 -5.807 -0.808 1.00 0.00 N ATOM 0 H GLN A 37 11.055 -5.264 -1.237 1.00 0.00 H new ATOM 0 HA GLN A 37 9.954 -7.273 0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 37 12.299 -5.418 0.830 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.958 -6.848 1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.486 -8.315 0.034 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.217 -7.105 -1.205 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.756 -5.202 -1.222 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.449 -5.540 -0.846 1.00 0.00 H new ATOM 466 N CYS A 38 9.315 -4.355 1.499 1.00 0.00 N ATOM 467 CA CYS A 38 8.604 -3.608 2.536 1.00 0.00 C ATOM 468 C CYS A 38 7.778 -4.541 3.407 1.00 0.00 C ATOM 469 O CYS A 38 7.946 -4.562 4.624 1.00 0.00 O ATOM 470 CB CYS A 38 7.713 -2.520 1.910 1.00 0.00 C ATOM 471 SG CYS A 38 6.730 -3.063 0.472 1.00 0.00 S ATOM 0 H CYS A 38 9.549 -3.800 0.676 1.00 0.00 H new ATOM 0 HA CYS A 38 9.346 -3.121 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 38 7.033 -2.144 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.344 -1.685 1.606 1.00 0.00 H new ATOM 476 N ARG A 39 6.906 -5.317 2.759 1.00 0.00 N ATOM 477 CA ARG A 39 6.031 -6.279 3.441 1.00 0.00 C ATOM 478 C ARG A 39 4.631 -5.690 3.591 1.00 0.00 C ATOM 479 O ARG A 39 4.338 -4.642 3.016 1.00 0.00 O ATOM 480 CB ARG A 39 6.598 -6.687 4.809 1.00 0.00 C ATOM 481 CG ARG A 39 6.291 -8.124 5.203 1.00 0.00 C ATOM 482 CD ARG A 39 7.281 -8.639 6.234 1.00 0.00 C ATOM 483 NE ARG A 39 8.040 -9.786 5.744 1.00 0.00 N ATOM 484 CZ ARG A 39 8.584 -10.701 6.540 1.00 0.00 C ATOM 485 NH1 ARG A 39 8.446 -10.605 7.855 1.00 0.00 N ATOM 486 NH2 ARG A 39 9.265 -11.714 6.020 1.00 0.00 N ATOM 0 H ARG A 39 6.785 -5.298 1.746 1.00 0.00 H new ATOM 0 HA ARG A 39 5.975 -7.181 2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.679 -6.547 4.799 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.197 -6.019 5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.280 -8.185 5.605 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.321 -8.760 4.318 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.970 -7.839 6.506 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.746 -8.920 7.141 1.00 0.00 H new ATOM 0 HE ARG A 39 8.159 -9.891 4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.922 -9.828 8.257 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.864 -11.308 8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.371 -11.791 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.682 -12.416 6.632 1.00 0.00 H new ATOM 500 N PHE A 40 3.754 -6.367 4.334 1.00 0.00 N ATOM 501 CA PHE A 40 2.387 -5.882 4.507 1.00 0.00 C ATOM 502 C PHE A 40 1.698 -6.471 5.729 1.00 0.00 C ATOM 503 O PHE A 40 2.266 -7.280 6.463 1.00 0.00 O ATOM 504 CB PHE A 40 1.548 -6.212 3.280 1.00 0.00 C ATOM 505 CG PHE A 40 2.255 -5.964 1.989 1.00 0.00 C ATOM 506 CD1 PHE A 40 3.213 -6.849 1.520 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.970 -4.836 1.251 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.874 -6.604 0.338 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.622 -4.589 0.072 1.00 0.00 C ATOM 510 CZ PHE A 40 3.580 -5.470 -0.390 1.00 0.00 C ATOM 0 H PHE A 40 3.963 -7.240 4.819 1.00 0.00 H new ATOM 0 HA PHE A 40 2.465 -4.804 4.647 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.249 -7.259 3.326 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.634 -5.618 3.304 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.443 -7.739 2.087 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.225 -4.139 1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.621 -7.298 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.386 -3.703 -0.498 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.097 -5.272 -1.317 1.00 0.00 H new ATOM 520 N MET A 41 0.451 -6.046 5.920 1.00 0.00 N ATOM 521 CA MET A 41 -0.370 -6.499 7.022 1.00 0.00 C ATOM 522 C MET A 41 -1.369 -7.559 6.565 1.00 0.00 C ATOM 523 O MET A 41 -1.265 -8.728 6.937 1.00 0.00 O ATOM 524 CB MET A 41 -1.121 -5.319 7.632 1.00 0.00 C ATOM 525 CG MET A 41 -0.640 -4.945 9.024 1.00 0.00 C ATOM 526 SD MET A 41 -1.457 -3.473 9.671 1.00 0.00 S ATOM 527 CE MET A 41 -2.899 -4.199 10.447 1.00 0.00 C ATOM 0 H MET A 41 -0.013 -5.375 5.308 1.00 0.00 H new ATOM 0 HA MET A 41 0.286 -6.943 7.771 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.016 -4.455 6.976 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.183 -5.559 7.676 1.00 0.00 H new ATOM 0 HG2 MET A 41 -0.816 -5.781 9.701 1.00 0.00 H new ATOM 0 HG3 MET A 41 0.437 -4.776 8.999 1.00 0.00 H new ATOM 0 HE1 MET A 41 -3.340 -3.481 11.139 1.00 0.00 H new ATOM 0 HE2 MET A 41 -3.630 -4.462 9.682 1.00 0.00 H new ATOM 0 HE3 MET A 41 -2.606 -5.096 10.993 1.00 0.00 H new ATOM 537 N LYS A 42 -2.347 -7.134 5.765 1.00 0.00 N ATOM 538 CA LYS A 42 -3.376 -8.035 5.268 1.00 0.00 C ATOM 539 C LYS A 42 -4.525 -8.132 6.270 1.00 0.00 C ATOM 540 O LYS A 42 -5.435 -8.943 6.112 1.00 0.00 O ATOM 541 CB LYS A 42 -2.772 -9.419 4.968 1.00 0.00 C ATOM 542 CG LYS A 42 -3.150 -10.518 5.957 1.00 0.00 C ATOM 543 CD LYS A 42 -4.281 -11.381 5.420 1.00 0.00 C ATOM 544 CE LYS A 42 -4.188 -12.807 5.938 1.00 0.00 C ATOM 545 NZ LYS A 42 -5.491 -13.520 5.837 1.00 0.00 N ATOM 0 H LYS A 42 -2.445 -6.169 5.449 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.779 -7.637 4.337 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.085 -9.726 3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.686 -9.328 4.948 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.280 -11.142 6.161 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.450 -10.070 6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.239 -10.949 5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.251 -11.386 4.330 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.432 -13.351 5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.860 -12.795 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.386 -14.489 6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.207 -13.016 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.792 -13.554 4.842 1.00 0.00 H new ATOM 559 N GLU A 43 -4.475 -7.296 7.304 1.00 0.00 N ATOM 560 CA GLU A 43 -5.510 -7.292 8.328 1.00 0.00 C ATOM 561 C GLU A 43 -6.275 -5.978 8.332 1.00 0.00 C ATOM 562 O GLU A 43 -6.595 -5.435 9.389 1.00 0.00 O ATOM 563 CB GLU A 43 -4.898 -7.543 9.705 1.00 0.00 C ATOM 564 CG GLU A 43 -5.900 -8.027 10.739 1.00 0.00 C ATOM 565 CD GLU A 43 -5.262 -8.889 11.811 1.00 0.00 C ATOM 566 OE1 GLU A 43 -4.208 -8.488 12.347 1.00 0.00 O ATOM 567 OE2 GLU A 43 -5.817 -9.966 12.115 1.00 0.00 O ATOM 0 H GLU A 43 -3.730 -6.615 7.453 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.210 -8.095 8.097 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.102 -8.281 9.610 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.437 -6.622 10.062 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.378 -7.166 11.207 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.685 -8.596 10.240 1.00 0.00 H new ATOM 574 N GLY A 44 -6.570 -5.477 7.143 1.00 0.00 N ATOM 575 CA GLY A 44 -7.303 -4.236 7.026 1.00 0.00 C ATOM 576 C GLY A 44 -6.468 -3.035 7.353 1.00 0.00 C ATOM 577 O GLY A 44 -6.826 -2.239 8.222 1.00 0.00 O ATOM 0 H GLY A 44 -6.314 -5.909 6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.687 -4.140 6.010 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.166 -4.265 7.691 1.00 0.00 H new ATOM 581 N THR A 45 -5.352 -2.894 6.664 1.00 0.00 N ATOM 582 CA THR A 45 -4.479 -1.763 6.910 1.00 0.00 C ATOM 583 C THR A 45 -4.824 -0.597 5.994 1.00 0.00 C ATOM 584 O THR A 45 -5.456 0.373 6.410 1.00 0.00 O ATOM 585 CB THR A 45 -3.031 -2.189 6.741 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.830 -3.474 7.297 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.055 -1.245 7.397 1.00 0.00 C ATOM 0 H THR A 45 -5.032 -3.538 5.940 1.00 0.00 H new ATOM 0 HA THR A 45 -4.624 -1.421 7.935 1.00 0.00 H new ATOM 0 HB THR A 45 -2.843 -2.187 5.667 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.420 -3.387 8.183 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.038 -1.606 7.240 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.159 -0.252 6.960 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.261 -1.194 8.466 1.00 0.00 H new ATOM 595 N ILE A 46 -4.417 -0.712 4.748 1.00 0.00 N ATOM 596 CA ILE A 46 -4.683 0.310 3.748 1.00 0.00 C ATOM 597 C ILE A 46 -4.127 -0.122 2.389 1.00 0.00 C ATOM 598 O ILE A 46 -2.932 0.010 2.121 1.00 0.00 O ATOM 599 CB ILE A 46 -4.116 1.693 4.187 1.00 0.00 C ATOM 600 CG1 ILE A 46 -5.269 2.638 4.529 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.220 2.321 3.124 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.397 2.925 6.009 1.00 0.00 C ATOM 0 H ILE A 46 -3.893 -1.513 4.396 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.763 0.425 3.651 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.497 1.527 5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.128 3.578 3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.202 2.205 4.169 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.852 3.283 3.481 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.376 1.661 2.923 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.791 2.468 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.235 3.602 6.177 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.570 1.993 6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.479 3.388 6.371 1.00 0.00 H new ATOM 614 N CYS A 47 -5.000 -0.663 1.543 1.00 0.00 N ATOM 615 CA CYS A 47 -4.590 -1.132 0.224 1.00 0.00 C ATOM 616 C CYS A 47 -4.701 -0.028 -0.819 1.00 0.00 C ATOM 617 O CYS A 47 -4.506 -0.276 -2.009 1.00 0.00 O ATOM 618 CB CYS A 47 -5.412 -2.369 -0.178 1.00 0.00 C ATOM 619 SG CYS A 47 -6.362 -2.228 -1.734 1.00 0.00 S ATOM 0 H CYS A 47 -5.992 -0.787 1.747 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.540 -1.419 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.735 -3.219 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.107 -2.597 0.630 1.00 0.00 H new ATOM 624 N ARG A 48 -5.015 1.180 -0.355 1.00 0.00 N ATOM 625 CA ARG A 48 -5.170 2.352 -1.225 1.00 0.00 C ATOM 626 C ARG A 48 -4.768 2.071 -2.669 1.00 0.00 C ATOM 627 O ARG A 48 -3.617 2.269 -3.058 1.00 0.00 O ATOM 628 CB ARG A 48 -4.343 3.521 -0.693 1.00 0.00 C ATOM 629 CG ARG A 48 -4.576 3.823 0.780 1.00 0.00 C ATOM 630 CD ARG A 48 -5.389 5.094 0.965 1.00 0.00 C ATOM 631 NE ARG A 48 -4.597 6.174 1.547 1.00 0.00 N ATOM 632 CZ ARG A 48 -3.904 7.052 0.829 1.00 0.00 C ATOM 633 NH1 ARG A 48 -3.890 6.969 -0.495 1.00 0.00 N ATOM 634 NH2 ARG A 48 -3.222 8.014 1.435 1.00 0.00 N ATOM 0 H ARG A 48 -5.170 1.377 0.634 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.230 2.605 -1.218 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.286 3.304 -0.846 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.574 4.412 -1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.096 2.986 1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.617 3.926 1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.784 5.414 0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.245 4.886 1.607 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.574 6.260 2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -4.412 6.230 -0.965 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -3.357 7.645 -1.043 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.229 8.081 2.453 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.690 8.687 0.883 1.00 0.00 H new ATOM 648 N ARG A 49 -5.735 1.609 -3.457 1.00 0.00 N ATOM 649 CA ARG A 49 -5.498 1.299 -4.862 1.00 0.00 C ATOM 650 C ARG A 49 -6.759 1.531 -5.689 1.00 0.00 C ATOM 651 O ARG A 49 -6.878 1.037 -6.810 1.00 0.00 O ATOM 652 CB ARG A 49 -5.033 -0.151 -5.016 1.00 0.00 C ATOM 653 CG ARG A 49 -3.666 -0.285 -5.666 1.00 0.00 C ATOM 654 CD ARG A 49 -3.780 -0.673 -7.131 1.00 0.00 C ATOM 655 NE ARG A 49 -3.758 0.494 -8.009 1.00 0.00 N ATOM 656 CZ ARG A 49 -3.298 0.473 -9.256 1.00 0.00 C ATOM 657 NH1 ARG A 49 -2.825 -0.653 -9.774 1.00 0.00 N ATOM 658 NH2 ARG A 49 -3.311 1.578 -9.988 1.00 0.00 N ATOM 0 H ARG A 49 -6.691 1.441 -3.145 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.716 1.964 -5.228 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.007 -0.622 -4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.765 -0.697 -5.612 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.127 0.659 -5.580 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.081 -1.036 -5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.959 -1.340 -7.394 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.705 -1.228 -7.288 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.116 1.376 -7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.814 -1.506 -9.215 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.473 -0.666 -10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.674 2.446 -9.595 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.958 1.560 -10.945 1.00 0.00 H new ATOM 756 N ASP A 56 -8.482 4.631 -2.295 1.00 0.00 N ATOM 757 CA ASP A 56 -8.165 4.082 -0.983 1.00 0.00 C ATOM 758 C ASP A 56 -8.551 2.608 -0.912 1.00 0.00 C ATOM 759 O ASP A 56 -8.917 2.008 -1.922 1.00 0.00 O ATOM 760 CB ASP A 56 -8.894 4.866 0.110 1.00 0.00 C ATOM 761 CG ASP A 56 -8.347 6.271 0.276 1.00 0.00 C ATOM 762 OD1 ASP A 56 -7.801 6.815 -0.706 1.00 0.00 O ATOM 763 OD2 ASP A 56 -8.466 6.827 1.388 1.00 0.00 O ATOM 0 HA ASP A 56 -7.090 4.170 -0.825 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.956 4.918 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.808 4.331 1.056 1.00 0.00 H new ATOM 768 N ASP A 57 -8.475 2.035 0.287 1.00 0.00 N ATOM 769 CA ASP A 57 -8.825 0.632 0.501 1.00 0.00 C ATOM 770 C ASP A 57 -8.103 0.071 1.723 1.00 0.00 C ATOM 771 O ASP A 57 -7.209 0.714 2.269 1.00 0.00 O ATOM 772 CB ASP A 57 -8.489 -0.213 -0.726 1.00 0.00 C ATOM 773 CG ASP A 57 -9.685 -0.413 -1.637 1.00 0.00 C ATOM 774 OD1 ASP A 57 -10.755 0.165 -1.348 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.553 -1.146 -2.639 1.00 0.00 O ATOM 0 H ASP A 57 -8.172 2.524 1.130 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.900 0.587 0.673 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.686 0.267 -1.285 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.115 -1.185 -0.403 1.00 0.00 H new ATOM 780 N TYR A 58 -8.502 -1.133 2.140 1.00 0.00 N ATOM 781 CA TYR A 58 -7.907 -1.797 3.303 1.00 0.00 C ATOM 782 C TYR A 58 -6.997 -2.954 2.881 1.00 0.00 C ATOM 783 O TYR A 58 -7.276 -3.651 1.906 1.00 0.00 O ATOM 784 CB TYR A 58 -9.008 -2.308 4.232 1.00 0.00 C ATOM 785 CG TYR A 58 -9.589 -1.236 5.126 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.896 0.022 4.624 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.827 -1.481 6.472 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.425 1.006 5.438 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.356 -0.504 7.293 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.653 0.738 6.771 1.00 0.00 C ATOM 791 OH TYR A 58 -11.179 1.714 7.585 1.00 0.00 O ATOM 0 H TYR A 58 -9.240 -1.671 1.686 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.296 -1.066 3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.807 -2.741 3.631 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.606 -3.109 4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.718 0.235 3.580 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.595 -2.452 6.884 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.658 1.979 5.032 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.536 -0.711 8.338 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.279 1.363 8.494 1.00 0.00 H new ATOM 801 N CYS A 59 -5.898 -3.137 3.615 1.00 0.00 N ATOM 802 CA CYS A 59 -4.926 -4.187 3.305 1.00 0.00 C ATOM 803 C CYS A 59 -5.299 -5.555 3.868 1.00 0.00 C ATOM 804 O CYS A 59 -4.907 -5.913 4.979 1.00 0.00 O ATOM 805 CB CYS A 59 -3.552 -3.799 3.825 1.00 0.00 C ATOM 806 SG CYS A 59 -2.632 -2.669 2.729 1.00 0.00 S ATOM 0 H CYS A 59 -5.659 -2.571 4.429 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.921 -4.276 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.665 -3.329 4.802 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.963 -4.704 3.973 1.00 0.00 H new ATOM 811 N ASN A 60 -6.016 -6.331 3.067 1.00 0.00 N ATOM 812 CA ASN A 60 -6.409 -7.683 3.426 1.00 0.00 C ATOM 813 C ASN A 60 -5.771 -8.649 2.435 1.00 0.00 C ATOM 814 O ASN A 60 -5.867 -8.448 1.225 1.00 0.00 O ATOM 815 CB ASN A 60 -7.932 -7.830 3.403 1.00 0.00 C ATOM 816 CG ASN A 60 -8.585 -7.301 4.664 1.00 0.00 C ATOM 817 OD1 ASN A 60 -8.117 -6.154 5.144 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.505 -7.917 5.203 1.00 0.00 N flip ATOM 0 H ASN A 60 -6.342 -6.037 2.146 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.070 -7.905 4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.332 -7.298 2.540 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.190 -8.881 3.277 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.835 -8.795 4.802 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -9.937 -7.549 6.051 1.00 0.00 H new ATOM 825 N GLY A 61 -5.089 -9.673 2.935 1.00 0.00 N ATOM 826 CA GLY A 61 -4.425 -10.608 2.041 1.00 0.00 C ATOM 827 C GLY A 61 -3.780 -9.870 0.887 1.00 0.00 C ATOM 828 O GLY A 61 -3.789 -10.333 -0.253 1.00 0.00 O ATOM 0 H GLY A 61 -4.983 -9.873 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.669 -11.170 2.589 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.146 -11.331 1.660 1.00 0.00 H new ATOM 832 N ILE A 62 -3.268 -8.684 1.203 1.00 0.00 N ATOM 833 CA ILE A 62 -2.648 -7.795 0.223 1.00 0.00 C ATOM 834 C ILE A 62 -1.141 -7.997 0.056 1.00 0.00 C ATOM 835 O ILE A 62 -0.361 -7.097 0.360 1.00 0.00 O ATOM 836 CB ILE A 62 -2.874 -6.326 0.623 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.594 -6.111 2.112 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.293 -5.908 0.315 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.469 -6.946 2.675 1.00 0.00 C ATOM 0 H ILE A 62 -3.271 -8.310 2.152 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.126 -8.042 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.181 -5.715 0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.362 -5.058 2.275 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.503 -6.328 2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.436 -4.867 0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.481 -6.018 -0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.987 -6.538 0.872 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.346 -6.724 3.735 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.703 -8.003 2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.544 -6.714 2.146 1.00 0.00 H new ATOM 851 N SER A 63 -0.721 -9.139 -0.470 1.00 0.00 N ATOM 852 CA SER A 63 0.700 -9.363 -0.697 1.00 0.00 C ATOM 853 C SER A 63 1.172 -8.464 -1.834 1.00 0.00 C ATOM 854 O SER A 63 1.461 -8.933 -2.934 1.00 0.00 O ATOM 855 CB SER A 63 0.976 -10.826 -1.030 1.00 0.00 C ATOM 856 OG SER A 63 -0.024 -11.356 -1.883 1.00 0.00 O ATOM 0 H SER A 63 -1.329 -9.911 -0.743 1.00 0.00 H new ATOM 0 HA SER A 63 1.247 -9.120 0.214 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.951 -10.915 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.019 -11.409 -0.110 1.00 0.00 H new ATOM 0 HG SER A 63 0.179 -12.294 -2.081 1.00 0.00 H new ATOM 862 N ALA A 64 1.210 -7.164 -1.558 1.00 0.00 N ATOM 863 CA ALA A 64 1.605 -6.165 -2.544 1.00 0.00 C ATOM 864 C ALA A 64 0.483 -5.936 -3.549 1.00 0.00 C ATOM 865 O ALA A 64 0.692 -5.350 -4.611 1.00 0.00 O ATOM 866 CB ALA A 64 2.888 -6.559 -3.259 1.00 0.00 C ATOM 0 H ALA A 64 0.968 -6.775 -0.647 1.00 0.00 H new ATOM 0 HA ALA A 64 1.797 -5.233 -2.012 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.150 -5.790 -3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.693 -6.661 -2.532 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.741 -7.509 -3.773 1.00 0.00 H new ATOM 872 N GLY A 65 -0.713 -6.405 -3.200 1.00 0.00 N ATOM 873 CA GLY A 65 -1.862 -6.247 -4.072 1.00 0.00 C ATOM 874 C GLY A 65 -3.053 -5.648 -3.350 1.00 0.00 C ATOM 875 O GLY A 65 -2.935 -4.601 -2.715 1.00 0.00 O ATOM 0 H GLY A 65 -0.906 -6.893 -2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.592 -5.609 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.140 -7.217 -4.483 1.00 0.00 H new ATOM 879 N CYS A 66 -4.201 -6.313 -3.447 1.00 0.00 N ATOM 880 CA CYS A 66 -5.421 -5.840 -2.797 1.00 0.00 C ATOM 881 C CYS A 66 -6.481 -6.939 -2.750 1.00 0.00 C ATOM 882 O CYS A 66 -6.596 -7.738 -3.678 1.00 0.00 O ATOM 883 CB CYS A 66 -5.975 -4.621 -3.537 1.00 0.00 C ATOM 884 SG CYS A 66 -5.143 -3.055 -3.127 1.00 0.00 S ATOM 0 H CYS A 66 -4.313 -7.182 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.169 -5.559 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.892 -4.793 -4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.037 -4.525 -3.311 1.00 0.00 H new ATOM 889 N PRO A 67 -7.274 -6.990 -1.663 1.00 0.00 N ATOM 890 CA PRO A 67 -8.335 -7.991 -1.496 1.00 0.00 C ATOM 891 C PRO A 67 -9.266 -8.058 -2.703 1.00 0.00 C ATOM 892 O PRO A 67 -8.913 -7.624 -3.799 1.00 0.00 O ATOM 893 CB PRO A 67 -9.105 -7.504 -0.257 1.00 0.00 C ATOM 894 CG PRO A 67 -8.625 -6.112 -0.013 1.00 0.00 C ATOM 895 CD PRO A 67 -7.212 -6.082 -0.512 1.00 0.00 C ATOM 0 HA PRO A 67 -7.926 -8.996 -1.392 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.181 -7.524 -0.430 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.909 -8.144 0.604 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.243 -5.386 -0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.672 -5.861 1.047 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.903 -5.078 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.506 -6.428 0.243 1.00 0.00 H new ATOM 903 N ARG A 68 -10.460 -8.604 -2.492 1.00 0.00 N ATOM 904 CA ARG A 68 -11.443 -8.727 -3.563 1.00 0.00 C ATOM 905 C ARG A 68 -12.547 -7.684 -3.417 1.00 0.00 C ATOM 906 O ARG A 68 -13.084 -7.192 -4.409 1.00 0.00 O ATOM 907 CB ARG A 68 -12.051 -10.131 -3.564 1.00 0.00 C ATOM 908 CG ARG A 68 -11.016 -11.243 -3.610 1.00 0.00 C ATOM 909 CD ARG A 68 -11.063 -11.994 -4.931 1.00 0.00 C ATOM 910 NE ARG A 68 -11.243 -13.430 -4.738 1.00 0.00 N ATOM 911 CZ ARG A 68 -12.312 -13.967 -4.160 1.00 0.00 C ATOM 912 NH1 ARG A 68 -13.292 -13.190 -3.720 1.00 0.00 N ATOM 913 NH2 ARG A 68 -12.403 -15.283 -4.021 1.00 0.00 N ATOM 0 H ARG A 68 -10.770 -8.968 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 68 -10.932 -8.556 -4.510 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -12.664 -10.253 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.716 -10.229 -4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.021 -10.822 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -11.191 -11.938 -2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.879 -11.605 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.140 -11.815 -5.483 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.507 -14.056 -5.065 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -13.226 -12.178 -3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -14.112 -13.605 -3.277 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -11.651 -15.885 -4.358 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -13.224 -15.693 -3.577 1.00 0.00 H new ATOM 927 N ASN A 69 -12.884 -7.354 -2.174 1.00 0.00 N ATOM 928 CA ASN A 69 -13.928 -6.372 -1.902 1.00 0.00 C ATOM 929 C ASN A 69 -13.326 -5.025 -1.512 1.00 0.00 C ATOM 930 O ASN A 69 -12.383 -4.958 -0.724 1.00 0.00 O ATOM 931 CB ASN A 69 -14.849 -6.873 -0.787 1.00 0.00 C ATOM 932 CG ASN A 69 -15.828 -7.922 -1.274 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.638 -8.522 -2.332 1.00 0.00 O ATOM 934 ND2 ASN A 69 -16.885 -8.149 -0.502 1.00 0.00 N ATOM 0 H ASN A 69 -12.450 -7.751 -1.341 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.509 -6.237 -2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -14.245 -7.290 0.019 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.401 -6.031 -0.369 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -17.579 -8.844 -0.778 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -17.003 -7.628 0.367 1.00 0.00 H new ATOM 941 N PRO A 70 -13.873 -3.931 -2.063 1.00 0.00 N ATOM 942 CA PRO A 70 -13.396 -2.573 -1.775 1.00 0.00 C ATOM 943 C PRO A 70 -13.372 -2.275 -0.280 1.00 0.00 C ATOM 944 O PRO A 70 -13.585 -3.165 0.543 1.00 0.00 O ATOM 945 CB PRO A 70 -14.417 -1.677 -2.482 1.00 0.00 C ATOM 946 CG PRO A 70 -14.999 -2.533 -3.554 1.00 0.00 C ATOM 947 CD PRO A 70 -15.002 -3.934 -3.009 1.00 0.00 C ATOM 0 HA PRO A 70 -12.371 -2.421 -2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -15.186 -1.332 -1.791 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -13.942 -0.789 -2.899 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -16.009 -2.210 -3.806 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -14.407 -2.471 -4.467 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -15.943 -4.170 -2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -14.864 -4.673 -3.798 1.00 0.00 H new ATOM 955 N PHE A 71 -13.112 -1.017 0.066 1.00 0.00 N ATOM 956 CA PHE A 71 -13.061 -0.606 1.464 1.00 0.00 C ATOM 957 C PHE A 71 -13.141 0.912 1.592 1.00 0.00 C ATOM 958 O PHE A 71 -13.778 1.434 2.507 1.00 0.00 O ATOM 959 CB PHE A 71 -11.778 -1.118 2.121 1.00 0.00 C ATOM 960 CG PHE A 71 -11.790 -2.596 2.387 1.00 0.00 C ATOM 961 CD1 PHE A 71 -12.377 -3.102 3.535 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.213 -3.479 1.488 1.00 0.00 C ATOM 963 CE1 PHE A 71 -12.390 -4.462 3.782 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.223 -4.840 1.730 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.812 -5.332 2.878 1.00 0.00 C ATOM 0 H PHE A 71 -12.934 -0.267 -0.602 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.921 -1.039 1.974 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -10.930 -0.879 1.479 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.625 -0.589 3.061 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.830 -2.426 4.245 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -10.751 -3.100 0.589 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -12.851 -4.844 4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.770 -5.518 1.022 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.821 -6.395 3.069 1.00 0.00 H new ATOM 975 N HIS A 72 -12.489 1.617 0.672 1.00 0.00 N ATOM 976 CA HIS A 72 -12.486 3.075 0.686 1.00 0.00 C ATOM 977 C HIS A 72 -13.833 3.619 1.155 1.00 0.00 C ATOM 978 O HIS A 72 -14.024 3.895 2.339 1.00 0.00 O ATOM 979 CB HIS A 72 -12.161 3.621 -0.705 1.00 0.00 C ATOM 980 CG HIS A 72 -12.503 5.069 -0.873 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.208 6.143 -0.104 1.00 0.00 N flip ATOM 982 CD2 HIS A 72 -13.239 5.550 -1.934 1.00 0.00 C flip ATOM 983 CE1 HIS A 72 -12.765 7.243 -0.709 1.00 0.00 C flip ATOM 984 NE2 HIS A 72 -13.381 6.858 -1.812 1.00 0.00 N flip ATOM 0 H HIS A 72 -11.956 1.202 -0.092 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.717 3.403 1.386 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.098 3.482 -0.902 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.702 3.039 -1.451 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -13.638 4.951 -2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.708 8.257 -0.343 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.881 7.467 -2.460 1.00 0.00 H new ATOM 993 N ALA A 73 -14.762 3.771 0.217 1.00 0.00 N ATOM 994 CA ALA A 73 -16.091 4.282 0.534 1.00 0.00 C ATOM 995 C ALA A 73 -16.563 3.777 1.893 1.00 0.00 C ATOM 996 O ALA A 73 -16.093 2.701 2.320 1.00 0.00 O ATOM 997 CB ALA A 73 -17.081 3.886 -0.551 1.00 0.00 C ATOM 998 OXT ALA A 73 -17.398 4.461 2.520 1.00 0.00 O ATOM 0 H ALA A 73 -14.619 3.548 -0.768 1.00 0.00 H new ATOM 0 HA ALA A 73 -16.034 5.370 0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.069 4.274 -0.302 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.759 4.301 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -17.126 2.799 -0.624 1.00 0.00 H new