USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -110:sc= -0.196 (180deg=-1.42) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HE2:sc= 0.443 K(o=0.44,f=-3.5!) USER MOD Single : A 6 ASN : amide:sc= 0.136 X(o=0.14,f=-0.17) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0233 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -0.27 F(o=-1,f=-0.27) USER MOD Single : A 15 TYR OH : rot -140:sc= 1.06 USER MOD Single : A 18 HIS : no HD1:sc= -0.392 X(o=-0.39,f=-0.39) USER MOD Single : A 23 MET CE :methyl 176:sc= 0 (180deg=-0.0226) USER MOD Single : A 24 TYR OH : rot -146:sc= 1.22 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0198 X(o=-0.02,f=-0.29) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0.297 K(o=0.3,f=-3.2!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.623 17.791 9.208 1.00 0.00 N ATOM 2 CA VAL A 1 4.792 17.222 10.292 1.00 0.00 C ATOM 3 C VAL A 1 3.485 16.724 9.776 1.00 0.00 C ATOM 4 O VAL A 1 3.021 17.147 8.719 1.00 0.00 O ATOM 5 CB VAL A 1 4.590 18.177 11.430 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.935 18.479 12.114 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.895 19.478 10.996 1.00 0.00 C ATOM 0 H1 VAL A 1 6.434 17.165 9.027 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.053 17.878 8.343 1.00 0.00 H new ATOM 0 H3 VAL A 1 5.967 18.731 9.491 1.00 0.00 H new ATOM 0 HA VAL A 1 5.348 16.372 10.687 1.00 0.00 H new ATOM 0 HB VAL A 1 3.924 17.692 12.144 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.776 19.174 12.939 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.364 17.553 12.497 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.619 18.924 11.391 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.775 20.132 11.860 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.501 19.980 10.242 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.916 19.245 10.578 1.00 0.00 H new ATOM 19 N VAL A 2 2.840 15.777 10.480 1.00 0.00 N ATOM 20 CA VAL A 2 1.532 15.297 10.157 1.00 0.00 C ATOM 21 C VAL A 2 0.535 16.102 10.918 1.00 0.00 C ATOM 22 O VAL A 2 0.473 16.039 12.145 1.00 0.00 O ATOM 23 CB VAL A 2 1.357 13.843 10.479 1.00 0.00 C ATOM 24 CG1 VAL A 2 -0.035 13.355 10.041 1.00 0.00 C ATOM 25 CG2 VAL A 2 2.451 13.025 9.773 1.00 0.00 C ATOM 0 H VAL A 2 3.243 15.330 11.303 1.00 0.00 H new ATOM 0 HA VAL A 2 1.386 15.403 9.082 1.00 0.00 H new ATOM 0 HB VAL A 2 1.443 13.707 11.557 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.143 12.298 10.283 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.802 13.927 10.563 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.148 13.494 8.966 1.00 0.00 H new ATOM 0 HG21 VAL A 2 2.323 11.968 10.007 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.375 13.169 8.695 1.00 0.00 H new ATOM 0 HG23 VAL A 2 3.431 13.357 10.115 1.00 0.00 H new ATOM 35 N SER A 3 -0.287 16.909 10.223 1.00 0.00 N ATOM 36 CA SER A 3 -1.382 17.604 10.828 1.00 0.00 C ATOM 37 C SER A 3 -2.668 16.962 10.434 1.00 0.00 C ATOM 38 O SER A 3 -3.546 16.765 11.272 1.00 0.00 O ATOM 39 CB SER A 3 -1.383 19.122 10.586 1.00 0.00 C ATOM 40 OG SER A 3 -1.538 19.495 9.225 1.00 0.00 O ATOM 0 H SER A 3 -0.190 17.082 9.223 1.00 0.00 H new ATOM 0 HA SER A 3 -1.256 17.513 11.907 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.188 19.571 11.168 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.448 19.539 10.961 1.00 0.00 H new ATOM 0 HG SER A 3 -1.531 20.472 9.151 1.00 0.00 H new ATOM 46 N HIS A 4 -2.857 16.609 9.150 1.00 0.00 N ATOM 47 CA HIS A 4 -3.933 15.787 8.689 1.00 0.00 C ATOM 48 C HIS A 4 -3.403 14.630 7.915 1.00 0.00 C ATOM 49 O HIS A 4 -2.271 14.630 7.436 1.00 0.00 O ATOM 50 CB HIS A 4 -4.950 16.525 7.801 1.00 0.00 C ATOM 51 CG HIS A 4 -5.862 17.487 8.504 1.00 0.00 C ATOM 52 ND1 HIS A 4 -5.731 17.866 9.814 1.00 0.00 N ATOM 53 CD2 HIS A 4 -6.992 18.084 8.042 1.00 0.00 C ATOM 54 CE1 HIS A 4 -6.728 18.668 10.137 1.00 0.00 C ATOM 55 NE2 HIS A 4 -7.507 18.812 9.082 1.00 0.00 N ATOM 0 H HIS A 4 -2.233 16.909 8.401 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.453 15.464 9.591 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.403 17.070 7.032 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.562 15.782 7.290 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.981 17.574 10.441 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.404 18.001 7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.880 19.129 11.102 1.00 0.00 H new ATOM 64 N PHE A 5 -4.220 13.575 7.752 1.00 0.00 N ATOM 65 CA PHE A 5 -3.874 12.428 6.970 1.00 0.00 C ATOM 66 C PHE A 5 -4.386 12.616 5.584 1.00 0.00 C ATOM 67 O PHE A 5 -5.514 13.061 5.372 1.00 0.00 O ATOM 68 CB PHE A 5 -4.474 11.167 7.616 1.00 0.00 C ATOM 69 CG PHE A 5 -3.875 9.910 7.086 1.00 0.00 C ATOM 70 CD1 PHE A 5 -4.335 9.352 5.917 1.00 0.00 C ATOM 71 CD2 PHE A 5 -2.836 9.303 7.751 1.00 0.00 C ATOM 72 CE1 PHE A 5 -3.740 8.227 5.397 1.00 0.00 C ATOM 73 CE2 PHE A 5 -2.249 8.166 7.250 1.00 0.00 C ATOM 74 CZ PHE A 5 -2.693 7.634 6.063 1.00 0.00 C ATOM 0 H PHE A 5 -5.146 13.517 8.175 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.791 12.308 6.930 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.324 11.210 8.695 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.550 11.153 7.444 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.171 9.801 5.402 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.477 9.725 8.678 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.094 7.809 4.466 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.441 7.692 7.787 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.221 6.753 5.654 1.00 0.00 H new ATOM 84 N ASN A 6 -3.577 12.307 4.555 1.00 0.00 N ATOM 85 CA ASN A 6 -3.976 12.397 3.185 1.00 0.00 C ATOM 86 C ASN A 6 -3.674 11.103 2.511 1.00 0.00 C ATOM 87 O ASN A 6 -2.658 10.471 2.798 1.00 0.00 O ATOM 88 CB ASN A 6 -3.212 13.489 2.417 1.00 0.00 C ATOM 89 CG ASN A 6 -3.289 14.927 2.907 1.00 0.00 C ATOM 90 OD1 ASN A 6 -2.485 15.749 2.469 1.00 0.00 O ATOM 91 ND2 ASN A 6 -4.244 15.297 3.803 1.00 0.00 N ATOM 0 H ASN A 6 -2.617 11.985 4.680 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.039 12.638 3.178 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.160 13.204 2.399 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.564 13.474 1.386 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.299 16.265 4.119 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.905 14.606 4.159 1.00 0.00 H new ATOM 98 N ASP A 7 -4.519 10.655 1.565 1.00 0.00 N ATOM 99 CA ASP A 7 -4.262 9.512 0.744 1.00 0.00 C ATOM 100 C ASP A 7 -3.718 9.962 -0.568 1.00 0.00 C ATOM 101 O ASP A 7 -3.467 11.147 -0.780 1.00 0.00 O ATOM 102 CB ASP A 7 -5.548 8.695 0.535 1.00 0.00 C ATOM 103 CG ASP A 7 -5.994 8.061 1.845 1.00 0.00 C ATOM 104 OD1 ASP A 7 -5.281 7.151 2.347 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.104 8.407 2.330 1.00 0.00 O ATOM 0 H ASP A 7 -5.413 11.104 1.365 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.532 8.873 1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.337 9.340 0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.376 7.920 -0.212 1.00 0.00 H new ATOM 110 N CYS A 8 -3.460 9.047 -1.519 1.00 0.00 N ATOM 111 CA CYS A 8 -3.029 9.402 -2.836 1.00 0.00 C ATOM 112 C CYS A 8 -4.187 9.530 -3.764 1.00 0.00 C ATOM 113 O CYS A 8 -5.256 9.016 -3.440 1.00 0.00 O ATOM 114 CB CYS A 8 -1.959 8.422 -3.348 1.00 0.00 C ATOM 115 SG CYS A 8 -2.555 6.846 -4.025 1.00 0.00 S ATOM 0 H CYS A 8 -3.552 8.042 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.558 10.384 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.377 8.926 -4.120 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.277 8.203 -2.527 1.00 0.00 H new ATOM 120 N PRO A 9 -4.113 10.152 -4.904 1.00 0.00 N ATOM 121 CA PRO A 9 -5.108 10.001 -5.925 1.00 0.00 C ATOM 122 C PRO A 9 -4.951 8.722 -6.674 1.00 0.00 C ATOM 123 O PRO A 9 -3.891 8.101 -6.634 1.00 0.00 O ATOM 124 CB PRO A 9 -4.873 11.200 -6.841 1.00 0.00 C ATOM 125 CG PRO A 9 -3.364 11.472 -6.727 1.00 0.00 C ATOM 126 CD PRO A 9 -3.096 11.132 -5.252 1.00 0.00 C ATOM 0 HA PRO A 9 -6.116 9.967 -5.512 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.161 10.979 -7.869 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.458 12.063 -6.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.783 10.845 -7.404 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.116 12.508 -6.960 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.093 10.727 -5.116 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.170 12.019 -4.622 1.00 0.00 H new ATOM 134 N LEU A 10 -5.998 8.281 -7.395 1.00 0.00 N ATOM 135 CA LEU A 10 -6.016 7.078 -8.168 1.00 0.00 C ATOM 136 C LEU A 10 -5.149 7.063 -9.381 1.00 0.00 C ATOM 137 O LEU A 10 -4.840 6.009 -9.933 1.00 0.00 O ATOM 138 CB LEU A 10 -7.449 6.653 -8.530 1.00 0.00 C ATOM 139 CG LEU A 10 -8.476 7.730 -8.917 1.00 0.00 C ATOM 140 CD1 LEU A 10 -8.092 8.577 -10.143 1.00 0.00 C ATOM 141 CD2 LEU A 10 -9.823 7.039 -9.192 1.00 0.00 C ATOM 0 H LEU A 10 -6.879 8.792 -7.440 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.570 6.345 -7.496 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.383 5.950 -9.360 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.853 6.105 -7.679 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.525 8.424 -8.078 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.876 9.309 -10.340 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.153 9.095 -9.948 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.975 7.928 -11.011 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.566 7.787 -9.469 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.706 6.325 -10.007 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.153 6.515 -8.295 1.00 0.00 H new ATOM 153 N SER A 11 -4.742 8.257 -9.848 1.00 0.00 N ATOM 154 CA SER A 11 -3.892 8.559 -10.957 1.00 0.00 C ATOM 155 C SER A 11 -2.596 7.825 -10.988 1.00 0.00 C ATOM 156 O SER A 11 -2.110 7.349 -9.963 1.00 0.00 O ATOM 157 CB SER A 11 -3.591 10.067 -10.972 1.00 0.00 C ATOM 158 OG SER A 11 -4.810 10.786 -10.845 1.00 0.00 O ATOM 0 H SER A 11 -5.050 9.114 -9.388 1.00 0.00 H new ATOM 0 HA SER A 11 -4.448 8.233 -11.836 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.916 10.324 -10.155 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.088 10.341 -11.899 1.00 0.00 H new ATOM 0 HG SER A 11 -4.624 11.748 -10.852 1.00 0.00 H new ATOM 164 N HIS A 12 -1.956 7.729 -12.168 1.00 0.00 N ATOM 165 CA HIS A 12 -1.112 6.676 -12.643 1.00 0.00 C ATOM 166 C HIS A 12 -0.547 5.659 -11.713 1.00 0.00 C ATOM 167 O HIS A 12 0.649 5.583 -11.439 1.00 0.00 O ATOM 168 CB HIS A 12 0.049 7.289 -13.442 1.00 0.00 C ATOM 169 CG HIS A 12 0.887 8.266 -12.671 1.00 0.00 C ATOM 170 ND1 HIS A 12 1.898 8.052 -11.788 1.00 0.00 N flip ATOM 171 CD2 HIS A 12 0.705 9.622 -12.734 1.00 0.00 C flip ATOM 172 CE1 HIS A 12 2.292 9.282 -11.331 1.00 0.00 C flip ATOM 173 NE2 HIS A 12 1.554 10.211 -11.911 1.00 0.00 N flip ATOM 0 H HIS A 12 -2.041 8.472 -12.862 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.826 6.084 -13.215 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.690 6.485 -13.802 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.356 7.791 -14.320 1.00 0.00 H new ATOM 0 HD1 HIS A 12 2.288 7.149 -11.518 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.017 10.129 -13.357 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.078 9.463 -10.613 1.00 0.00 H new ATOM 182 N ASP A 13 -1.432 4.756 -11.251 1.00 0.00 N ATOM 183 CA ASP A 13 -1.128 3.594 -10.476 1.00 0.00 C ATOM 184 C ASP A 13 -0.862 2.434 -11.373 1.00 0.00 C ATOM 185 O ASP A 13 -1.172 2.460 -12.563 1.00 0.00 O ATOM 186 CB ASP A 13 -2.273 3.345 -9.480 1.00 0.00 C ATOM 187 CG ASP A 13 -1.842 2.369 -8.395 1.00 0.00 C ATOM 188 OD1 ASP A 13 -0.786 2.633 -7.761 1.00 0.00 O ATOM 189 OD2 ASP A 13 -2.520 1.319 -8.232 1.00 0.00 O ATOM 0 H ASP A 13 -2.431 4.847 -11.434 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.217 3.743 -9.896 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.578 4.288 -9.027 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.141 2.949 -10.008 1.00 0.00 H new ATOM 194 N GLY A 14 -0.211 1.371 -10.868 1.00 0.00 N ATOM 195 CA GLY A 14 0.095 0.249 -11.700 1.00 0.00 C ATOM 196 C GLY A 14 0.931 -0.800 -11.052 1.00 0.00 C ATOM 197 O GLY A 14 0.842 -1.978 -11.399 1.00 0.00 O ATOM 0 H GLY A 14 0.099 1.288 -9.900 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.839 -0.204 -12.032 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.611 0.606 -12.591 1.00 0.00 H new ATOM 201 N TYR A 15 1.815 -0.420 -10.112 1.00 0.00 N ATOM 202 CA TYR A 15 2.691 -1.328 -9.440 1.00 0.00 C ATOM 203 C TYR A 15 2.069 -1.877 -8.202 1.00 0.00 C ATOM 204 O TYR A 15 2.298 -3.027 -7.828 1.00 0.00 O ATOM 205 CB TYR A 15 4.022 -0.631 -9.111 1.00 0.00 C ATOM 206 CG TYR A 15 5.098 -1.635 -8.877 1.00 0.00 C ATOM 207 CD1 TYR A 15 5.780 -2.161 -9.949 1.00 0.00 C ATOM 208 CD2 TYR A 15 5.383 -2.090 -7.611 1.00 0.00 C ATOM 209 CE1 TYR A 15 6.764 -3.103 -9.759 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.350 -3.047 -7.414 1.00 0.00 C ATOM 211 CZ TYR A 15 7.058 -3.536 -8.488 1.00 0.00 C ATOM 212 OH TYR A 15 8.096 -4.471 -8.292 1.00 0.00 O ATOM 0 H TYR A 15 1.923 0.548 -9.811 1.00 0.00 H new ATOM 0 HA TYR A 15 2.883 -2.167 -10.109 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.305 0.029 -9.931 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.902 -0.006 -8.226 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.541 -1.831 -10.949 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.843 -1.692 -6.765 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.304 -3.501 -10.606 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.554 -3.414 -6.419 1.00 0.00 H new ATOM 0 HH TYR A 15 7.824 -5.125 -7.614 1.00 0.00 H new ATOM 222 N CYS A 16 1.247 -1.082 -7.496 1.00 0.00 N ATOM 223 CA CYS A 16 0.697 -1.476 -6.236 1.00 0.00 C ATOM 224 C CYS A 16 -0.584 -2.210 -6.433 1.00 0.00 C ATOM 225 O CYS A 16 -1.622 -1.649 -6.780 1.00 0.00 O ATOM 226 CB CYS A 16 0.512 -0.234 -5.348 1.00 0.00 C ATOM 227 SG CYS A 16 0.586 -0.593 -3.568 1.00 0.00 S ATOM 0 H CYS A 16 0.960 -0.153 -7.803 1.00 0.00 H new ATOM 0 HA CYS A 16 1.384 -2.157 -5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.282 0.497 -5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.449 0.226 -5.577 1.00 0.00 H new ATOM 232 N LEU A 17 -0.558 -3.546 -6.274 1.00 0.00 N ATOM 233 CA LEU A 17 -1.656 -4.412 -6.572 1.00 0.00 C ATOM 234 C LEU A 17 -2.555 -4.658 -5.409 1.00 0.00 C ATOM 235 O LEU A 17 -2.202 -4.445 -4.250 1.00 0.00 O ATOM 236 CB LEU A 17 -1.153 -5.757 -7.122 1.00 0.00 C ATOM 237 CG LEU A 17 -1.023 -5.823 -8.653 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.041 -4.795 -9.240 1.00 0.00 C ATOM 239 CD2 LEU A 17 -0.598 -7.240 -9.074 1.00 0.00 C ATOM 0 H LEU A 17 0.261 -4.042 -5.924 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.245 -3.892 -7.328 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.180 -5.973 -6.680 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.833 -6.544 -6.796 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.005 -5.575 -9.055 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.004 -4.904 -10.324 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.374 -3.788 -8.988 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.953 -4.963 -8.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.506 -7.285 -10.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.362 -7.482 -8.618 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.348 -7.958 -8.743 1.00 0.00 H new ATOM 251 N HIS A 18 -3.772 -5.150 -5.705 1.00 0.00 N ATOM 252 CA HIS A 18 -4.804 -5.550 -4.799 1.00 0.00 C ATOM 253 C HIS A 18 -5.123 -4.596 -3.701 1.00 0.00 C ATOM 254 O HIS A 18 -5.017 -4.920 -2.519 1.00 0.00 O ATOM 255 CB HIS A 18 -4.565 -6.973 -4.266 1.00 0.00 C ATOM 256 CG HIS A 18 -5.556 -7.547 -3.298 1.00 0.00 C ATOM 257 ND1 HIS A 18 -6.898 -7.664 -3.551 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.352 -8.033 -2.045 1.00 0.00 C ATOM 259 CE1 HIS A 18 -7.491 -8.195 -2.498 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.578 -8.419 -1.571 1.00 0.00 N ATOM 0 H HIS A 18 -4.059 -5.279 -6.675 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.705 -5.543 -5.412 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.511 -7.644 -5.123 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.586 -6.988 -3.787 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.408 -8.101 -1.525 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.546 -8.410 -2.410 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.757 -8.816 -0.649 1.00 0.00 H new ATOM 269 N ASP A 19 -5.552 -3.379 -4.081 1.00 0.00 N ATOM 270 CA ASP A 19 -6.087 -2.369 -3.224 1.00 0.00 C ATOM 271 C ASP A 19 -5.111 -1.870 -2.213 1.00 0.00 C ATOM 272 O ASP A 19 -5.379 -1.801 -1.015 1.00 0.00 O ATOM 273 CB ASP A 19 -7.431 -2.850 -2.651 1.00 0.00 C ATOM 274 CG ASP A 19 -8.341 -1.693 -2.260 1.00 0.00 C ATOM 275 OD1 ASP A 19 -8.660 -0.849 -3.138 1.00 0.00 O ATOM 276 OD2 ASP A 19 -8.752 -1.627 -1.071 1.00 0.00 O ATOM 0 H ASP A 19 -5.522 -3.082 -5.056 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.290 -1.474 -3.813 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.936 -3.473 -3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.248 -3.476 -1.778 1.00 0.00 H new ATOM 281 N GLY A 20 -3.901 -1.503 -2.671 1.00 0.00 N ATOM 282 CA GLY A 20 -2.800 -1.151 -1.828 1.00 0.00 C ATOM 283 C GLY A 20 -2.928 0.156 -1.124 1.00 0.00 C ATOM 284 O GLY A 20 -3.639 1.061 -1.558 1.00 0.00 O ATOM 0 H GLY A 20 -3.681 -1.449 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.670 -1.935 -1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.893 -1.132 -2.432 1.00 0.00 H new ATOM 288 N VAL A 21 -2.227 0.295 0.015 1.00 0.00 N ATOM 289 CA VAL A 21 -2.363 1.389 0.926 1.00 0.00 C ATOM 290 C VAL A 21 -1.507 2.536 0.510 1.00 0.00 C ATOM 291 O VAL A 21 -0.382 2.723 0.970 1.00 0.00 O ATOM 292 CB VAL A 21 -2.066 0.984 2.339 1.00 0.00 C ATOM 293 CG1 VAL A 21 -2.470 2.103 3.315 1.00 0.00 C ATOM 294 CG2 VAL A 21 -2.849 -0.294 2.685 1.00 0.00 C ATOM 0 H VAL A 21 -1.532 -0.388 0.315 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.405 1.708 0.895 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.996 0.800 2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.248 1.793 4.336 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.911 3.009 3.081 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.538 2.301 3.220 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.632 -0.587 3.712 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.917 -0.106 2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.553 -1.096 2.009 1.00 0.00 H new ATOM 304 N CYS A 22 -2.029 3.338 -0.436 1.00 0.00 N ATOM 305 CA CYS A 22 -1.338 4.378 -1.132 1.00 0.00 C ATOM 306 C CYS A 22 -1.575 5.723 -0.535 1.00 0.00 C ATOM 307 O CYS A 22 -2.707 6.197 -0.463 1.00 0.00 O ATOM 308 CB CYS A 22 -1.812 4.351 -2.594 1.00 0.00 C ATOM 309 SG CYS A 22 -1.035 5.535 -3.732 1.00 0.00 S ATOM 0 H CYS A 22 -3.001 3.252 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.265 4.200 -1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.648 3.347 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.888 4.526 -2.605 1.00 0.00 H new ATOM 314 N MET A 23 -0.507 6.408 -0.087 1.00 0.00 N ATOM 315 CA MET A 23 -0.603 7.701 0.516 1.00 0.00 C ATOM 316 C MET A 23 0.335 8.692 -0.081 1.00 0.00 C ATOM 317 O MET A 23 1.461 8.386 -0.470 1.00 0.00 O ATOM 318 CB MET A 23 -0.445 7.640 2.045 1.00 0.00 C ATOM 319 CG MET A 23 0.904 7.134 2.561 1.00 0.00 C ATOM 320 SD MET A 23 0.936 7.002 4.374 1.00 0.00 S ATOM 321 CE MET A 23 2.675 6.485 4.476 1.00 0.00 C ATOM 0 H MET A 23 0.448 6.053 -0.146 1.00 0.00 H new ATOM 0 HA MET A 23 -1.612 8.052 0.300 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.614 8.639 2.448 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.229 6.998 2.446 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.117 6.159 2.123 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.694 7.810 2.233 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.969 6.403 5.522 1.00 0.00 H new ATOM 0 HE2 MET A 23 2.796 5.518 3.988 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.304 7.224 3.979 1.00 0.00 H new ATOM 331 N TYR A 24 -0.123 9.953 -0.171 1.00 0.00 N ATOM 332 CA TYR A 24 0.671 11.100 -0.484 1.00 0.00 C ATOM 333 C TYR A 24 0.260 12.125 0.516 1.00 0.00 C ATOM 334 O TYR A 24 -0.839 12.673 0.448 1.00 0.00 O ATOM 335 CB TYR A 24 0.420 11.609 -1.913 1.00 0.00 C ATOM 336 CG TYR A 24 0.890 12.987 -2.234 1.00 0.00 C ATOM 337 CD1 TYR A 24 2.054 13.535 -1.750 1.00 0.00 C ATOM 338 CD2 TYR A 24 0.083 13.746 -3.049 1.00 0.00 C ATOM 339 CE1 TYR A 24 2.418 14.817 -2.089 1.00 0.00 C ATOM 340 CE2 TYR A 24 0.427 15.039 -3.365 1.00 0.00 C ATOM 341 CZ TYR A 24 1.602 15.577 -2.894 1.00 0.00 C ATOM 342 OH TYR A 24 1.941 16.908 -3.219 1.00 0.00 O ATOM 0 H TYR A 24 -1.104 10.185 -0.016 1.00 0.00 H new ATOM 0 HA TYR A 24 1.735 10.868 -0.442 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.898 10.918 -2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.652 11.564 -2.105 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.688 12.953 -1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.829 13.323 -3.444 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.347 15.228 -1.722 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.227 15.634 -3.985 1.00 0.00 H new ATOM 0 HH TYR A 24 1.125 17.446 -3.290 1.00 0.00 H new ATOM 352 N ILE A 25 1.140 12.448 1.481 1.00 0.00 N ATOM 353 CA ILE A 25 0.902 13.470 2.452 1.00 0.00 C ATOM 354 C ILE A 25 1.721 14.650 2.056 1.00 0.00 C ATOM 355 O ILE A 25 2.951 14.649 2.100 1.00 0.00 O ATOM 356 CB ILE A 25 1.150 12.945 3.836 1.00 0.00 C ATOM 357 CG1 ILE A 25 1.178 14.103 4.849 1.00 0.00 C ATOM 358 CG2 ILE A 25 2.405 12.058 3.906 1.00 0.00 C ATOM 359 CD1 ILE A 25 0.882 13.654 6.279 1.00 0.00 C ATOM 0 H ILE A 25 2.042 11.985 1.589 1.00 0.00 H new ATOM 0 HA ILE A 25 -0.139 13.792 2.479 1.00 0.00 H new ATOM 0 HB ILE A 25 0.320 12.292 4.107 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.158 14.580 4.820 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.448 14.856 4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.543 11.702 4.927 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.286 11.205 3.238 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.277 12.637 3.603 1.00 0.00 H new ATOM 0 HD11 ILE A 25 0.917 14.516 6.945 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.109 13.202 6.321 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.627 12.923 6.592 1.00 0.00 H new ATOM 371 N GLU A 26 1.051 15.717 1.587 1.00 0.00 N ATOM 372 CA GLU A 26 1.657 16.866 0.990 1.00 0.00 C ATOM 373 C GLU A 26 2.505 17.666 1.918 1.00 0.00 C ATOM 374 O GLU A 26 3.484 18.288 1.510 1.00 0.00 O ATOM 375 CB GLU A 26 0.593 17.722 0.281 1.00 0.00 C ATOM 376 CG GLU A 26 1.176 18.839 -0.586 1.00 0.00 C ATOM 377 CD GLU A 26 0.257 19.283 -1.714 1.00 0.00 C ATOM 378 OE1 GLU A 26 -0.166 18.415 -2.524 1.00 0.00 O ATOM 379 OE2 GLU A 26 -0.015 20.506 -1.843 1.00 0.00 O ATOM 0 H GLU A 26 0.034 15.781 1.626 1.00 0.00 H new ATOM 0 HA GLU A 26 2.360 16.494 0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.024 17.075 -0.343 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.064 18.162 1.031 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.401 19.698 0.047 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.121 18.501 -1.011 1.00 0.00 H new ATOM 386 N ALA A 27 2.214 17.628 3.231 1.00 0.00 N ATOM 387 CA ALA A 27 3.046 18.158 4.266 1.00 0.00 C ATOM 388 C ALA A 27 4.427 17.601 4.311 1.00 0.00 C ATOM 389 O ALA A 27 5.410 18.325 4.459 1.00 0.00 O ATOM 390 CB ALA A 27 2.362 17.897 5.619 1.00 0.00 C ATOM 0 H ALA A 27 1.356 17.207 3.588 1.00 0.00 H new ATOM 0 HA ALA A 27 3.162 19.220 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.982 18.294 6.423 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.389 18.387 5.635 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.230 16.824 5.759 1.00 0.00 H new ATOM 396 N LEU A 28 4.563 16.272 4.157 1.00 0.00 N ATOM 397 CA LEU A 28 5.828 15.607 4.207 1.00 0.00 C ATOM 398 C LEU A 28 6.469 15.527 2.864 1.00 0.00 C ATOM 399 O LEU A 28 7.690 15.424 2.765 1.00 0.00 O ATOM 400 CB LEU A 28 5.705 14.187 4.787 1.00 0.00 C ATOM 401 CG LEU A 28 5.025 14.099 6.163 1.00 0.00 C ATOM 402 CD1 LEU A 28 5.066 12.654 6.691 1.00 0.00 C ATOM 403 CD2 LEU A 28 5.649 15.047 7.201 1.00 0.00 C ATOM 0 H LEU A 28 3.775 15.645 3.994 1.00 0.00 H new ATOM 0 HA LEU A 28 6.456 16.208 4.864 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.145 13.571 4.083 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.703 13.756 4.864 1.00 0.00 H new ATOM 0 HG LEU A 28 3.991 14.413 6.018 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.581 12.609 7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.544 11.997 5.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.103 12.331 6.787 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.127 14.940 8.152 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.702 14.798 7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.561 16.076 6.853 1.00 0.00 H new ATOM 415 N ASP A 29 5.652 15.564 1.796 1.00 0.00 N ATOM 416 CA ASP A 29 5.995 15.698 0.414 1.00 0.00 C ATOM 417 C ASP A 29 6.479 14.439 -0.218 1.00 0.00 C ATOM 418 O ASP A 29 6.881 14.408 -1.380 1.00 0.00 O ATOM 419 CB ASP A 29 6.906 16.924 0.232 1.00 0.00 C ATOM 420 CG ASP A 29 7.106 17.386 -1.204 1.00 0.00 C ATOM 421 OD1 ASP A 29 6.090 17.621 -1.912 1.00 0.00 O ATOM 422 OD2 ASP A 29 8.281 17.562 -1.624 1.00 0.00 O ATOM 0 H ASP A 29 4.642 15.492 1.918 1.00 0.00 H new ATOM 0 HA ASP A 29 5.085 15.889 -0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.490 17.752 0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.882 16.696 0.661 1.00 0.00 H new ATOM 427 N LYS A 30 6.386 13.303 0.496 1.00 0.00 N ATOM 428 CA LYS A 30 6.764 12.000 0.041 1.00 0.00 C ATOM 429 C LYS A 30 5.610 11.057 0.040 1.00 0.00 C ATOM 430 O LYS A 30 4.556 11.311 0.619 1.00 0.00 O ATOM 431 CB LYS A 30 7.895 11.397 0.891 1.00 0.00 C ATOM 432 CG LYS A 30 9.171 12.236 0.976 1.00 0.00 C ATOM 433 CD LYS A 30 9.713 12.652 -0.394 1.00 0.00 C ATOM 434 CE LYS A 30 11.178 13.089 -0.423 1.00 0.00 C ATOM 435 NZ LYS A 30 11.432 14.225 0.492 1.00 0.00 N ATOM 0 H LYS A 30 6.025 13.294 1.450 1.00 0.00 H new ATOM 0 HA LYS A 30 7.120 12.134 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.520 11.234 1.901 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.150 10.419 0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.971 13.130 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.937 11.668 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.589 11.816 -1.082 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.101 13.471 -0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.813 12.249 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.453 13.372 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.436 14.492 0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.844 15.036 0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.194 13.947 1.465 1.00 0.00 H new ATOM 449 N TYR A 31 5.776 9.913 -0.648 1.00 0.00 N ATOM 450 CA TYR A 31 4.731 8.979 -0.931 1.00 0.00 C ATOM 451 C TYR A 31 5.053 7.650 -0.341 1.00 0.00 C ATOM 452 O TYR A 31 6.201 7.371 -0.001 1.00 0.00 O ATOM 453 CB TYR A 31 4.545 8.719 -2.436 1.00 0.00 C ATOM 454 CG TYR A 31 4.746 9.908 -3.312 1.00 0.00 C ATOM 455 CD1 TYR A 31 4.232 11.142 -2.992 1.00 0.00 C ATOM 456 CD2 TYR A 31 5.489 9.778 -4.461 1.00 0.00 C ATOM 457 CE1 TYR A 31 4.494 12.241 -3.776 1.00 0.00 C ATOM 458 CE2 TYR A 31 5.741 10.863 -5.268 1.00 0.00 C ATOM 459 CZ TYR A 31 5.252 12.099 -4.915 1.00 0.00 C ATOM 460 OH TYR A 31 5.543 13.253 -5.672 1.00 0.00 O ATOM 0 H TYR A 31 6.680 9.627 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 31 3.829 9.425 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.242 7.939 -2.743 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.540 8.331 -2.601 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.614 11.250 -2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.881 8.809 -4.734 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.107 13.210 -3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.319 10.745 -6.173 1.00 0.00 H new ATOM 0 HH TYR A 31 6.087 13.006 -6.449 1.00 0.00 H new ATOM 470 N ALA A 32 4.052 6.754 -0.269 1.00 0.00 N ATOM 471 CA ALA A 32 4.304 5.350 -0.171 1.00 0.00 C ATOM 472 C ALA A 32 3.095 4.572 -0.562 1.00 0.00 C ATOM 473 O ALA A 32 1.972 5.062 -0.454 1.00 0.00 O ATOM 474 CB ALA A 32 4.693 4.933 1.257 1.00 0.00 C ATOM 0 H ALA A 32 3.063 7.004 -0.279 1.00 0.00 H new ATOM 0 HA ALA A 32 5.133 5.137 -0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.875 3.859 1.285 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.597 5.463 1.557 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.883 5.182 1.942 1.00 0.00 H new ATOM 480 N CYS A 33 3.270 3.332 -1.053 1.00 0.00 N ATOM 481 CA CYS A 33 2.209 2.379 -1.159 1.00 0.00 C ATOM 482 C CYS A 33 2.589 1.125 -0.452 1.00 0.00 C ATOM 483 O CYS A 33 3.567 0.478 -0.823 1.00 0.00 O ATOM 484 CB CYS A 33 1.811 2.064 -2.611 1.00 0.00 C ATOM 485 SG CYS A 33 0.210 1.215 -2.729 1.00 0.00 S ATOM 0 H CYS A 33 4.170 2.984 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 33 1.334 2.830 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.769 2.992 -3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.582 1.443 -3.068 1.00 0.00 H new ATOM 490 N ASN A 34 1.851 0.721 0.598 1.00 0.00 N ATOM 491 CA ASN A 34 2.156 -0.453 1.356 1.00 0.00 C ATOM 492 C ASN A 34 1.260 -1.586 0.988 1.00 0.00 C ATOM 493 O ASN A 34 0.106 -1.395 0.609 1.00 0.00 O ATOM 494 CB ASN A 34 2.070 -0.155 2.863 1.00 0.00 C ATOM 495 CG ASN A 34 3.123 -0.903 3.665 1.00 0.00 C ATOM 496 OD1 ASN A 34 4.308 -0.889 3.335 1.00 0.00 O ATOM 497 ND2 ASN A 34 2.712 -1.594 4.763 1.00 0.00 N ATOM 0 H ASN A 34 1.025 1.221 0.927 1.00 0.00 H new ATOM 0 HA ASN A 34 3.177 -0.751 1.118 1.00 0.00 H new ATOM 0 HB2 ASN A 34 2.187 0.916 3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.079 -0.426 3.228 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.390 -2.109 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.726 -1.596 5.024 1.00 0.00 H new ATOM 504 N CYS A 35 1.765 -2.826 1.111 1.00 0.00 N ATOM 505 CA CYS A 35 1.031 -4.031 0.880 1.00 0.00 C ATOM 506 C CYS A 35 0.671 -4.631 2.196 1.00 0.00 C ATOM 507 O CYS A 35 1.143 -4.206 3.249 1.00 0.00 O ATOM 508 CB CYS A 35 1.853 -5.031 0.049 1.00 0.00 C ATOM 509 SG CYS A 35 0.862 -6.272 -0.832 1.00 0.00 S ATOM 0 H CYS A 35 2.733 -2.996 1.385 1.00 0.00 H new ATOM 0 HA CYS A 35 0.129 -3.796 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.448 -4.478 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.552 -5.545 0.709 1.00 0.00 H new ATOM 514 N VAL A 36 -0.210 -5.647 2.198 1.00 0.00 N ATOM 515 CA VAL A 36 -0.718 -6.275 3.378 1.00 0.00 C ATOM 516 C VAL A 36 0.207 -7.350 3.834 1.00 0.00 C ATOM 517 O VAL A 36 1.063 -7.830 3.093 1.00 0.00 O ATOM 518 CB VAL A 36 -2.113 -6.769 3.130 1.00 0.00 C ATOM 519 CG1 VAL A 36 -2.822 -7.307 4.385 1.00 0.00 C ATOM 520 CG2 VAL A 36 -2.967 -5.627 2.553 1.00 0.00 C ATOM 0 H VAL A 36 -0.585 -6.049 1.339 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.773 -5.550 4.190 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.014 -7.600 2.432 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.824 -7.644 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.254 -8.143 4.793 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -2.891 -6.516 5.132 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.980 -5.986 2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.996 -4.800 3.262 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.531 -5.285 1.614 1.00 0.00 H new ATOM 530 N VAL A 37 0.091 -7.781 5.103 1.00 0.00 N ATOM 531 CA VAL A 37 0.878 -8.815 5.700 1.00 0.00 C ATOM 532 C VAL A 37 0.527 -10.164 5.176 1.00 0.00 C ATOM 533 O VAL A 37 -0.640 -10.535 5.062 1.00 0.00 O ATOM 534 CB VAL A 37 0.823 -8.752 7.199 1.00 0.00 C ATOM 535 CG1 VAL A 37 -0.610 -8.899 7.736 1.00 0.00 C ATOM 536 CG2 VAL A 37 1.758 -9.787 7.847 1.00 0.00 C ATOM 0 H VAL A 37 -0.592 -7.384 5.749 1.00 0.00 H new ATOM 0 HA VAL A 37 1.914 -8.638 5.411 1.00 0.00 H new ATOM 0 HB VAL A 37 1.175 -7.759 7.478 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.598 -8.847 8.825 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -1.231 -8.095 7.341 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.019 -9.860 7.423 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.690 -9.710 8.932 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.463 -10.789 7.535 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.784 -9.597 7.534 1.00 0.00 H new ATOM 546 N GLY A 38 1.547 -10.949 4.788 1.00 0.00 N ATOM 547 CA GLY A 38 1.394 -12.267 4.254 1.00 0.00 C ATOM 548 C GLY A 38 1.249 -12.312 2.772 1.00 0.00 C ATOM 549 O GLY A 38 0.791 -13.309 2.216 1.00 0.00 O ATOM 0 H GLY A 38 2.521 -10.653 4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.258 -12.866 4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.519 -12.732 4.708 1.00 0.00 H new ATOM 553 N TYR A 39 1.653 -11.228 2.087 1.00 0.00 N ATOM 554 CA TYR A 39 1.614 -11.091 0.664 1.00 0.00 C ATOM 555 C TYR A 39 2.993 -10.750 0.215 1.00 0.00 C ATOM 556 O TYR A 39 3.646 -9.870 0.774 1.00 0.00 O ATOM 557 CB TYR A 39 0.625 -10.000 0.219 1.00 0.00 C ATOM 558 CG TYR A 39 -0.779 -10.404 0.509 1.00 0.00 C ATOM 559 CD1 TYR A 39 -1.371 -10.097 1.712 1.00 0.00 C ATOM 560 CD2 TYR A 39 -1.512 -11.088 -0.433 1.00 0.00 C ATOM 561 CE1 TYR A 39 -2.676 -10.446 1.970 1.00 0.00 C ATOM 562 CE2 TYR A 39 -2.816 -11.444 -0.185 1.00 0.00 C ATOM 563 CZ TYR A 39 -3.403 -11.119 1.016 1.00 0.00 C ATOM 564 OH TYR A 39 -4.745 -11.461 1.286 1.00 0.00 O ATOM 0 H TYR A 39 2.028 -10.401 2.552 1.00 0.00 H new ATOM 0 HA TYR A 39 1.271 -12.024 0.216 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.852 -9.066 0.733 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.740 -9.813 -0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.802 -9.574 2.466 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.058 -11.348 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.128 -10.193 2.918 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.381 -11.980 -0.934 1.00 0.00 H new ATOM 0 HH TYR A 39 -5.124 -11.932 0.515 1.00 0.00 H new ATOM 574 N ILE A 40 3.520 -11.502 -0.768 1.00 0.00 N ATOM 575 CA ILE A 40 4.874 -11.434 -1.223 1.00 0.00 C ATOM 576 C ILE A 40 4.912 -11.347 -2.710 1.00 0.00 C ATOM 577 O ILE A 40 3.883 -11.230 -3.375 1.00 0.00 O ATOM 578 CB ILE A 40 5.713 -12.560 -0.696 1.00 0.00 C ATOM 579 CG1 ILE A 40 5.137 -13.943 -1.043 1.00 0.00 C ATOM 580 CG2 ILE A 40 5.866 -12.375 0.824 1.00 0.00 C ATOM 581 CD1 ILE A 40 5.947 -15.107 -0.473 1.00 0.00 C ATOM 0 H ILE A 40 2.970 -12.196 -1.273 1.00 0.00 H new ATOM 0 HA ILE A 40 5.319 -10.524 -0.819 1.00 0.00 H new ATOM 0 HB ILE A 40 6.691 -12.527 -1.177 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.115 -14.005 -0.669 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.086 -14.044 -2.127 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.474 -13.184 1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.351 -11.420 1.027 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.882 -12.390 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.480 -16.050 -0.759 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.963 -15.071 -0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.977 -15.032 0.614 1.00 0.00 H new ATOM 593 N GLY A 41 6.105 -11.395 -3.329 1.00 0.00 N ATOM 594 CA GLY A 41 6.273 -11.322 -4.747 1.00 0.00 C ATOM 595 C GLY A 41 6.618 -9.940 -5.182 1.00 0.00 C ATOM 596 O GLY A 41 6.471 -8.974 -4.433 1.00 0.00 O ATOM 0 H GLY A 41 6.986 -11.488 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.059 -12.010 -5.058 1.00 0.00 H new ATOM 0 HA3 GLY A 41 5.356 -11.642 -5.241 1.00 0.00 H new ATOM 600 N GLU A 42 7.076 -9.788 -6.438 1.00 0.00 N ATOM 601 CA GLU A 42 7.661 -8.595 -6.966 1.00 0.00 C ATOM 602 C GLU A 42 6.812 -7.373 -6.881 1.00 0.00 C ATOM 603 O GLU A 42 7.232 -6.328 -6.386 1.00 0.00 O ATOM 604 CB GLU A 42 8.082 -8.850 -8.422 1.00 0.00 C ATOM 605 CG GLU A 42 8.775 -7.660 -9.089 1.00 0.00 C ATOM 606 CD GLU A 42 9.323 -7.979 -10.474 1.00 0.00 C ATOM 607 OE1 GLU A 42 8.879 -8.978 -11.102 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.199 -7.206 -10.946 1.00 0.00 O ATOM 0 H GLU A 42 7.035 -10.542 -7.124 1.00 0.00 H new ATOM 0 HA GLU A 42 8.520 -8.375 -6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.752 -9.709 -8.450 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.199 -9.115 -9.003 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.068 -6.834 -9.167 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.592 -7.321 -8.452 1.00 0.00 H new ATOM 615 N ARG A 43 5.556 -7.472 -7.353 1.00 0.00 N ATOM 616 CA ARG A 43 4.558 -6.459 -7.205 1.00 0.00 C ATOM 617 C ARG A 43 3.447 -6.947 -6.339 1.00 0.00 C ATOM 618 O ARG A 43 2.270 -6.675 -6.568 1.00 0.00 O ATOM 619 CB ARG A 43 4.062 -6.009 -8.590 1.00 0.00 C ATOM 620 CG ARG A 43 3.623 -7.134 -9.531 1.00 0.00 C ATOM 621 CD ARG A 43 3.164 -6.560 -10.873 1.00 0.00 C ATOM 622 NE ARG A 43 2.861 -7.695 -11.790 1.00 0.00 N ATOM 623 CZ ARG A 43 2.477 -7.488 -13.083 1.00 0.00 C ATOM 624 NH1 ARG A 43 2.305 -6.229 -13.582 1.00 0.00 N ATOM 625 NH2 ARG A 43 2.243 -8.546 -13.914 1.00 0.00 N ATOM 0 H ARG A 43 5.222 -8.293 -7.859 1.00 0.00 H new ATOM 0 HA ARG A 43 4.990 -5.589 -6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.223 -5.326 -8.452 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.857 -5.443 -9.075 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.449 -7.828 -9.689 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.812 -7.702 -9.075 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.281 -5.936 -10.737 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.940 -5.925 -11.299 1.00 0.00 H new ATOM 0 HE ARG A 43 2.943 -8.650 -11.442 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.464 -5.418 -12.985 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.017 -6.100 -14.552 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.355 -9.500 -13.570 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.956 -8.383 -14.879 1.00 0.00 H new ATOM 639 N CYS A 44 3.799 -7.682 -5.268 1.00 0.00 N ATOM 640 CA CYS A 44 2.928 -8.134 -4.228 1.00 0.00 C ATOM 641 C CYS A 44 1.737 -8.929 -4.642 1.00 0.00 C ATOM 642 O CYS A 44 0.629 -8.746 -4.140 1.00 0.00 O ATOM 643 CB CYS A 44 2.551 -6.981 -3.281 1.00 0.00 C ATOM 644 SG CYS A 44 2.254 -7.545 -1.581 1.00 0.00 S ATOM 0 H CYS A 44 4.763 -7.981 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 44 3.528 -8.868 -3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.350 -6.240 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.657 -6.484 -3.657 1.00 0.00 H new ATOM 649 N GLN A 45 1.902 -9.861 -5.596 1.00 0.00 N ATOM 650 CA GLN A 45 0.841 -10.683 -6.089 1.00 0.00 C ATOM 651 C GLN A 45 0.844 -12.099 -5.624 1.00 0.00 C ATOM 652 O GLN A 45 -0.038 -12.871 -6.000 1.00 0.00 O ATOM 653 CB GLN A 45 0.728 -10.622 -7.621 1.00 0.00 C ATOM 654 CG GLN A 45 1.979 -10.941 -8.441 1.00 0.00 C ATOM 655 CD GLN A 45 1.798 -10.640 -9.922 1.00 0.00 C ATOM 656 OE1 GLN A 45 2.742 -10.317 -10.641 1.00 0.00 O ATOM 657 NE2 GLN A 45 0.540 -10.729 -10.434 1.00 0.00 N ATOM 0 H GLN A 45 2.802 -10.049 -6.039 1.00 0.00 H new ATOM 0 HA GLN A 45 -0.047 -10.239 -5.639 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.058 -11.312 -7.927 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.396 -9.620 -7.893 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.819 -10.363 -8.056 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.233 -11.994 -8.316 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.238 -10.998 -9.832 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.375 -10.527 -11.420 1.00 0.00 H new ATOM 666 N TYR A 46 1.806 -12.530 -4.789 1.00 0.00 N ATOM 667 CA TYR A 46 1.859 -13.873 -4.304 1.00 0.00 C ATOM 668 C TYR A 46 1.476 -13.894 -2.865 1.00 0.00 C ATOM 669 O TYR A 46 1.483 -12.867 -2.186 1.00 0.00 O ATOM 670 CB TYR A 46 3.268 -14.474 -4.444 1.00 0.00 C ATOM 671 CG TYR A 46 3.830 -14.554 -5.821 1.00 0.00 C ATOM 672 CD1 TYR A 46 3.113 -14.431 -6.988 1.00 0.00 C ATOM 673 CD2 TYR A 46 5.178 -14.809 -5.898 1.00 0.00 C ATOM 674 CE1 TYR A 46 3.735 -14.560 -8.208 1.00 0.00 C ATOM 675 CE2 TYR A 46 5.808 -14.940 -7.113 1.00 0.00 C ATOM 676 CZ TYR A 46 5.083 -14.822 -8.276 1.00 0.00 C ATOM 677 OH TYR A 46 5.706 -14.980 -9.532 1.00 0.00 O ATOM 0 H TYR A 46 2.560 -11.935 -4.445 1.00 0.00 H new ATOM 0 HA TYR A 46 1.167 -14.468 -4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.951 -13.885 -3.832 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.251 -15.480 -4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.052 -14.231 -6.946 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.752 -14.908 -4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.162 -14.455 -9.117 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.869 -15.135 -7.154 1.00 0.00 H new ATOM 0 HH TYR A 46 6.661 -15.159 -9.403 1.00 0.00 H new ATOM 687 N ARG A 47 1.119 -15.069 -2.316 1.00 0.00 N ATOM 688 CA ARG A 47 0.679 -15.202 -0.962 1.00 0.00 C ATOM 689 C ARG A 47 1.583 -16.098 -0.188 1.00 0.00 C ATOM 690 O ARG A 47 2.088 -17.102 -0.690 1.00 0.00 O ATOM 691 CB ARG A 47 -0.789 -15.653 -0.893 1.00 0.00 C ATOM 692 CG ARG A 47 -1.154 -16.863 -1.755 1.00 0.00 C ATOM 693 CD ARG A 47 -2.657 -17.147 -1.784 1.00 0.00 C ATOM 694 NE ARG A 47 -2.852 -18.279 -2.733 1.00 0.00 N ATOM 695 CZ ARG A 47 -3.861 -18.375 -3.647 1.00 0.00 C ATOM 696 NH1 ARG A 47 -4.926 -17.521 -3.652 1.00 0.00 N ATOM 697 NH2 ARG A 47 -3.819 -19.370 -4.581 1.00 0.00 N ATOM 0 H ARG A 47 1.137 -15.951 -2.828 1.00 0.00 H new ATOM 0 HA ARG A 47 0.728 -14.219 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.030 -15.884 0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.421 -14.816 -1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.802 -16.696 -2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.631 -17.742 -1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.023 -17.406 -0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.212 -16.267 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.177 -19.043 -2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.987 -16.778 -2.956 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.660 -17.626 -4.352 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.041 -20.029 -4.589 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -4.566 -19.454 -5.270 1.00 0.00 H new ATOM 711 N ASP A 48 1.864 -15.736 1.077 1.00 0.00 N ATOM 712 CA ASP A 48 2.785 -16.409 1.940 1.00 0.00 C ATOM 713 C ASP A 48 2.052 -17.357 2.825 1.00 0.00 C ATOM 714 O ASP A 48 1.288 -16.950 3.700 1.00 0.00 O ATOM 715 CB ASP A 48 3.542 -15.338 2.744 1.00 0.00 C ATOM 716 CG ASP A 48 4.755 -15.845 3.509 1.00 0.00 C ATOM 717 OD1 ASP A 48 5.015 -17.078 3.526 1.00 0.00 O ATOM 718 OD2 ASP A 48 5.463 -14.990 4.105 1.00 0.00 O ATOM 0 H ASP A 48 1.424 -14.930 1.521 1.00 0.00 H new ATOM 0 HA ASP A 48 3.502 -16.999 1.369 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.865 -14.553 2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.851 -14.880 3.451 1.00 0.00 H new ATOM 723 N LEU A 49 2.231 -18.675 2.628 1.00 0.00 N ATOM 724 CA LEU A 49 1.535 -19.687 3.360 1.00 0.00 C ATOM 725 C LEU A 49 2.254 -20.120 4.592 1.00 0.00 C ATOM 726 O LEU A 49 1.712 -20.880 5.394 1.00 0.00 O ATOM 727 CB LEU A 49 1.208 -20.897 2.469 1.00 0.00 C ATOM 728 CG LEU A 49 -0.143 -20.834 1.737 1.00 0.00 C ATOM 729 CD1 LEU A 49 -1.325 -21.039 2.701 1.00 0.00 C ATOM 730 CD2 LEU A 49 -0.342 -19.565 0.890 1.00 0.00 C ATOM 0 H LEU A 49 2.881 -19.049 1.937 1.00 0.00 H new ATOM 0 HA LEU A 49 0.601 -19.231 3.687 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.999 -21.004 1.727 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.226 -21.796 3.086 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.119 -21.665 1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.261 -20.987 2.145 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.240 -22.015 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.312 -20.260 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.319 -19.599 0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.285 -18.686 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.437 -19.509 0.129 1.00 0.00 H new ATOM 742 N LYS A 50 3.483 -19.636 4.846 1.00 0.00 N ATOM 743 CA LYS A 50 4.233 -19.969 6.017 1.00 0.00 C ATOM 744 C LYS A 50 3.700 -19.326 7.251 1.00 0.00 C ATOM 745 O LYS A 50 3.921 -19.804 8.362 1.00 0.00 O ATOM 746 CB LYS A 50 5.728 -19.637 5.887 1.00 0.00 C ATOM 747 CG LYS A 50 6.541 -20.703 5.149 1.00 0.00 C ATOM 748 CD LYS A 50 6.355 -20.670 3.631 1.00 0.00 C ATOM 749 CE LYS A 50 7.416 -21.474 2.876 1.00 0.00 C ATOM 750 NZ LYS A 50 7.179 -22.931 2.991 1.00 0.00 N ATOM 0 H LYS A 50 3.969 -18.995 4.219 1.00 0.00 H new ATOM 0 HA LYS A 50 4.122 -21.049 6.109 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.834 -18.687 5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.147 -19.501 6.884 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.597 -20.568 5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.257 -21.687 5.521 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.368 -21.061 3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.382 -19.635 3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.412 -21.186 1.825 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.404 -21.233 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.916 -23.445 2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.207 -23.209 3.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.247 -23.163 2.593 1.00 0.00 H new ATOM 764 N TRP A 51 2.918 -18.243 7.091 1.00 0.00 N ATOM 765 CA TRP A 51 2.246 -17.549 8.145 1.00 0.00 C ATOM 766 C TRP A 51 1.021 -18.285 8.571 1.00 0.00 C ATOM 767 O TRP A 51 0.639 -18.272 9.740 1.00 0.00 O ATOM 768 CB TRP A 51 1.964 -16.129 7.624 1.00 0.00 C ATOM 769 CG TRP A 51 0.855 -15.325 8.260 1.00 0.00 C ATOM 770 CD1 TRP A 51 0.657 -15.062 9.584 1.00 0.00 C ATOM 771 CD2 TRP A 51 -0.263 -14.750 7.557 1.00 0.00 C ATOM 772 NE1 TRP A 51 -0.543 -14.426 9.765 1.00 0.00 N ATOM 773 CE2 TRP A 51 -1.125 -14.239 8.535 1.00 0.00 C ATOM 774 CE3 TRP A 51 -0.566 -14.655 6.227 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -2.315 -13.665 8.174 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -1.742 -14.032 5.881 1.00 0.00 C ATOM 777 CH2 TRP A 51 -2.616 -13.570 6.836 1.00 0.00 C ATOM 0 H TRP A 51 2.746 -17.829 6.175 1.00 0.00 H new ATOM 0 HA TRP A 51 2.856 -17.485 9.046 1.00 0.00 H new ATOM 0 HB2 TRP A 51 2.885 -15.554 7.720 1.00 0.00 H new ATOM 0 HB3 TRP A 51 1.746 -16.206 6.559 1.00 0.00 H new ATOM 0 HD1 TRP A 51 1.346 -15.318 10.375 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -0.937 -14.140 10.661 1.00 0.00 H new ATOM 0 HE3 TRP A 51 0.096 -15.056 5.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -3.000 -13.296 8.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -1.984 -13.903 4.836 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -3.552 -13.126 6.531 1.00 0.00 H new ATOM 788 N TRP A 52 0.361 -19.017 7.656 1.00 0.00 N ATOM 789 CA TRP A 52 -0.824 -19.768 7.934 1.00 0.00 C ATOM 790 C TRP A 52 -0.528 -21.020 8.685 1.00 0.00 C ATOM 791 O TRP A 52 -1.099 -21.285 9.741 1.00 0.00 O ATOM 792 CB TRP A 52 -1.591 -20.111 6.646 1.00 0.00 C ATOM 793 CG TRP A 52 -2.214 -18.908 5.981 1.00 0.00 C ATOM 794 CD1 TRP A 52 -1.592 -17.890 5.317 1.00 0.00 C ATOM 795 CD2 TRP A 52 -3.612 -18.566 6.018 1.00 0.00 C ATOM 796 NE1 TRP A 52 -2.505 -16.939 4.945 1.00 0.00 N ATOM 797 CE2 TRP A 52 -3.748 -17.321 5.392 1.00 0.00 C ATOM 798 CE3 TRP A 52 -4.701 -19.204 6.546 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -4.967 -16.708 5.299 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -5.921 -18.576 6.457 1.00 0.00 C ATOM 801 CH2 TRP A 52 -6.052 -17.351 5.845 1.00 0.00 C ATOM 0 H TRP A 52 0.664 -19.089 6.685 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.450 -19.131 8.559 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.910 -20.593 5.944 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.373 -20.834 6.879 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.532 -17.842 5.114 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.297 -16.088 4.423 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.605 -20.171 7.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -5.074 -15.750 4.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -6.794 -19.054 6.876 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -7.025 -16.886 5.793 1.00 0.00 H new ATOM 812 N GLU A 53 0.402 -21.837 8.155 1.00 0.00 N ATOM 813 CA GLU A 53 0.813 -23.076 8.737 1.00 0.00 C ATOM 814 C GLU A 53 2.132 -22.925 9.416 1.00 0.00 C ATOM 815 O GLU A 53 3.137 -23.517 9.028 1.00 0.00 O ATOM 816 CB GLU A 53 0.850 -24.199 7.687 1.00 0.00 C ATOM 817 CG GLU A 53 -0.483 -24.348 6.952 1.00 0.00 C ATOM 818 CD GLU A 53 -0.591 -25.582 6.068 1.00 0.00 C ATOM 819 OE1 GLU A 53 0.252 -26.514 6.160 1.00 0.00 O ATOM 820 OE2 GLU A 53 -1.567 -25.629 5.272 1.00 0.00 O ATOM 0 H GLU A 53 0.887 -21.624 7.284 1.00 0.00 H new ATOM 0 HA GLU A 53 0.077 -23.358 9.490 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.640 -23.993 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 53 1.102 -25.141 8.174 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.286 -24.374 7.688 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.643 -23.463 6.337 1.00 0.00 H new ATOM 827 N LEU A 54 2.165 -22.098 10.477 1.00 0.00 N ATOM 828 CA LEU A 54 3.311 -21.842 11.293 1.00 0.00 C ATOM 829 C LEU A 54 3.237 -22.725 12.531 1.00 0.00 C ATOM 830 O LEU A 54 2.180 -22.750 13.217 1.00 0.00 O ATOM 831 CB LEU A 54 3.366 -20.350 11.662 1.00 0.00 C ATOM 832 CG LEU A 54 4.756 -19.781 11.992 1.00 0.00 C ATOM 833 CD1 LEU A 54 4.713 -18.245 11.919 1.00 0.00 C ATOM 834 CD2 LEU A 54 5.306 -20.222 13.358 1.00 0.00 C ATOM 835 OXT LEU A 54 4.222 -23.443 12.848 1.00 0.00 O ATOM 0 H LEU A 54 1.342 -21.578 10.782 1.00 0.00 H new ATOM 0 HA LEU A 54 4.226 -22.079 10.751 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.950 -19.777 10.834 1.00 0.00 H new ATOM 0 HB3 LEU A 54 2.716 -20.186 12.522 1.00 0.00 H new ATOM 0 HG LEU A 54 5.439 -20.188 11.246 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.698 -17.842 12.153 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.424 -17.936 10.914 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.986 -17.867 12.638 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.289 -19.778 13.515 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.629 -19.892 14.146 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.390 -21.308 13.383 1.00 0.00 H new