USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 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 16 HIS : no HE2:sc= -0.867 K(o=-0.099,f=-1.5) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.767 K(o=-0.099,f=-1.5) USER MOD Set 2.1: A 14 CYS SG : rot -111:sc= -6.75! USER MOD Set 2.2: A 23 CYS SG : rot 5:sc= -2.45! USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.00432 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0907 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.126) USER MOD Single : A 7 THR OG1 : rot -1:sc= 0.231 USER MOD Single : A 8 THR OG1 : rot 72:sc= 0.342 USER MOD Single : A 9 MET CE :methyl 137:sc= -0.042 (180deg=-0.599) USER MOD Single : A 11 GLN : amide:sc= -1.79 K(o=-1.8,f=-0.022) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -157:sc= -0.161 (180deg=-0.93) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.385 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0.179 (180deg=0) USER MOD Single : A 26 CYS SG : rot -90:sc= -3.53! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -141:sc= 0.819 (180deg=0.127) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 133:sc= 0.972 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -162:sc= -0.0749 (180deg=-0.507) USER MOD Single : A 70 THR OG1 : rot 81:sc= 0.603 USER MOD Single : A 71 GLN : amide:sc= 0.492 X(o=0.49,f=0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.415 -9.936 -0.204 1.00100.00 N ATOM 2 CA GLY A 1 -13.903 -9.498 -1.521 1.00100.00 C ATOM 3 C GLY A 1 -13.369 -10.684 -2.253 1.00100.00 C ATOM 4 O GLY A 1 -14.001 -11.742 -2.286 1.00100.00 O ATOM 0 H1 GLY A 1 -15.063 -9.216 0.173 1.00100.00 H new ATOM 0 H2 GLY A 1 -14.923 -10.837 -0.311 1.00100.00 H new ATOM 0 H3 GLY A 1 -13.619 -10.063 0.453 1.00100.00 H new ATOM 0 HA2 GLY A 1 -14.700 -9.027 -2.097 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.119 -8.751 -1.391 1.00100.00 H new ATOM 10 N SER A 2 -12.179 -10.505 -2.870 1.00100.00 N ATOM 11 CA SER A 2 -11.519 -11.553 -3.604 1.00100.00 C ATOM 12 C SER A 2 -10.817 -12.455 -2.618 1.00100.00 C ATOM 13 O SER A 2 -10.680 -12.121 -1.437 1.00100.00 O ATOM 14 CB SER A 2 -10.508 -11.019 -4.645 1.00100.00 C ATOM 15 OG SER A 2 -10.036 -12.074 -5.454 1.00100.00 O ATOM 0 H SER A 2 -11.668 -9.622 -2.860 1.00100.00 H new ATOM 0 HA SER A 2 -12.277 -12.099 -4.166 1.00100.00 H new ATOM 0 HB2 SER A 2 -10.982 -10.259 -5.266 1.00100.00 H new ATOM 0 HB3 SER A 2 -9.672 -10.539 -4.137 1.00100.00 H new ATOM 0 HG SER A 2 -9.398 -11.723 -6.110 1.00100.00 H new ATOM 21 N THR A 3 -10.370 -13.646 -3.093 1.00100.00 N ATOM 22 CA THR A 3 -9.685 -14.610 -2.269 1.00100.00 C ATOM 23 C THR A 3 -8.239 -14.173 -2.232 1.00100.00 C ATOM 24 O THR A 3 -7.349 -14.728 -2.883 1.00100.00 O ATOM 25 CB THR A 3 -9.839 -16.029 -2.779 1.00100.00 C ATOM 26 OG1 THR A 3 -11.210 -16.336 -2.896 1.00100.00 O ATOM 27 CG2 THR A 3 -9.190 -17.017 -1.812 1.00100.00 C ATOM 0 H THR A 3 -10.487 -13.942 -4.062 1.00100.00 H new ATOM 0 HA THR A 3 -10.116 -14.635 -1.268 1.00100.00 H new ATOM 0 HB THR A 3 -9.351 -16.107 -3.750 1.00100.00 H new ATOM 0 HG1 THR A 3 -11.313 -17.253 -3.227 1.00100.00 H new ATOM 0 HG21 THR A 3 -9.310 -18.031 -2.193 1.00100.00 H new ATOM 0 HG22 THR A 3 -8.129 -16.788 -1.716 1.00100.00 H new ATOM 0 HG23 THR A 3 -9.668 -16.938 -0.836 1.00100.00 H new ATOM 35 N ALA A 4 -8.023 -13.090 -1.467 1.00100.00 N ATOM 36 CA ALA A 4 -6.752 -12.468 -1.251 1.00100.00 C ATOM 37 C ALA A 4 -6.741 -12.052 0.185 1.00100.00 C ATOM 38 O ALA A 4 -7.791 -11.891 0.819 1.00100.00 O ATOM 39 CB ALA A 4 -6.548 -11.204 -2.111 1.00100.00 C ATOM 0 H ALA A 4 -8.779 -12.620 -0.969 1.00100.00 H new ATOM 0 HA ALA A 4 -5.961 -13.169 -1.517 1.00100.00 H new ATOM 0 HB1 ALA A 4 -5.567 -10.777 -1.903 1.00100.00 H new ATOM 0 HB2 ALA A 4 -6.613 -11.468 -3.167 1.00100.00 H new ATOM 0 HB3 ALA A 4 -7.320 -10.473 -1.872 1.00100.00 H new ATOM 45 N MET A 5 -5.519 -11.873 0.732 1.00100.00 N ATOM 46 CA MET A 5 -5.337 -11.476 2.102 1.00100.00 C ATOM 47 C MET A 5 -5.914 -10.112 2.352 1.00100.00 C ATOM 48 O MET A 5 -5.978 -9.278 1.448 1.00100.00 O ATOM 49 CB MET A 5 -3.864 -11.508 2.575 1.00100.00 C ATOM 50 CG MET A 5 -3.070 -10.446 1.821 1.00100.00 C ATOM 51 SD MET A 5 -1.301 -10.409 2.193 1.00100.00 S ATOM 52 CE MET A 5 -0.804 -11.916 1.322 1.00100.00 C ATOM 0 H MET A 5 -4.647 -12.005 0.219 1.00100.00 H new ATOM 0 HA MET A 5 -5.875 -12.221 2.688 1.00100.00 H new ATOM 0 HB2 MET A 5 -3.810 -11.325 3.648 1.00100.00 H new ATOM 0 HB3 MET A 5 -3.434 -12.494 2.398 1.00100.00 H new ATOM 0 HG2 MET A 5 -3.198 -10.609 0.751 1.00100.00 H new ATOM 0 HG3 MET A 5 -3.494 -9.468 2.047 1.00100.00 H new ATOM 0 HE1 MET A 5 -0.363 -12.617 2.031 1.00100.00 H new ATOM 0 HE2 MET A 5 -1.678 -12.372 0.857 1.00100.00 H new ATOM 0 HE3 MET A 5 -0.072 -11.668 0.554 1.00100.00 H new ATOM 62 N ALA A 6 -6.573 -9.986 3.525 1.00100.00 N ATOM 63 CA ALA A 6 -7.225 -8.794 4.002 1.00100.00 C ATOM 64 C ALA A 6 -8.308 -8.290 3.076 1.00100.00 C ATOM 65 O ALA A 6 -8.542 -7.083 2.970 1.00100.00 O ATOM 66 CB ALA A 6 -6.216 -7.666 4.340 1.00100.00 C ATOM 0 H ALA A 6 -6.656 -10.763 4.180 1.00100.00 H new ATOM 0 HA ALA A 6 -7.718 -9.091 4.927 1.00100.00 H new ATOM 0 HB1 ALA A 6 -6.757 -6.789 4.695 1.00100.00 H new ATOM 0 HB2 ALA A 6 -5.532 -8.010 5.116 1.00100.00 H new ATOM 0 HB3 ALA A 6 -5.649 -7.405 3.446 1.00100.00 H new ATOM 72 N THR A 7 -9.008 -9.244 2.404 1.00100.00 N ATOM 73 CA THR A 7 -10.098 -9.024 1.479 1.00100.00 C ATOM 74 C THR A 7 -9.794 -8.000 0.417 1.00100.00 C ATOM 75 O THR A 7 -10.570 -7.069 0.186 1.00100.00 O ATOM 76 CB THR A 7 -11.455 -8.808 2.133 1.00100.00 C ATOM 77 OG1 THR A 7 -11.425 -7.648 2.935 1.00100.00 O ATOM 78 CG2 THR A 7 -11.820 -10.016 2.995 1.00100.00 C ATOM 0 H THR A 7 -8.796 -10.235 2.516 1.00100.00 H new ATOM 0 HA THR A 7 -10.189 -9.978 0.960 1.00100.00 H new ATOM 0 HB THR A 7 -12.205 -8.686 1.351 1.00100.00 H new ATOM 0 HG1 THR A 7 -10.529 -7.252 2.904 1.00100.00 H new ATOM 0 HG21 THR A 7 -12.793 -9.852 3.459 1.00100.00 H new ATOM 0 HG22 THR A 7 -11.862 -10.909 2.371 1.00100.00 H new ATOM 0 HG23 THR A 7 -11.066 -10.150 3.771 1.00100.00 H new ATOM 86 N THR A 8 -8.618 -8.146 -0.238 1.00100.00 N ATOM 87 CA THR A 8 -8.205 -7.233 -1.277 1.00100.00 C ATOM 88 C THR A 8 -9.072 -7.474 -2.496 1.00100.00 C ATOM 89 O THR A 8 -9.301 -8.613 -2.905 1.00100.00 O ATOM 90 CB THR A 8 -6.732 -7.378 -1.618 1.00100.00 C ATOM 91 OG1 THR A 8 -5.967 -7.277 -0.444 1.00100.00 O ATOM 92 CG2 THR A 8 -6.262 -6.308 -2.597 1.00100.00 C ATOM 0 H THR A 8 -7.952 -8.896 -0.049 1.00100.00 H new ATOM 0 HA THR A 8 -8.333 -6.211 -0.921 1.00100.00 H new ATOM 0 HB THR A 8 -6.601 -8.353 -2.087 1.00100.00 H new ATOM 0 HG1 THR A 8 -6.088 -8.086 0.096 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.203 -6.451 -2.812 1.00100.00 H new ATOM 0 HG22 THR A 8 -6.833 -6.385 -3.522 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.413 -5.322 -2.158 1.00100.00 H new ATOM 100 N MET A 9 -9.595 -6.364 -3.070 1.00100.00 N ATOM 101 CA MET A 9 -10.440 -6.360 -4.243 1.00100.00 C ATOM 102 C MET A 9 -9.633 -6.205 -5.512 1.00100.00 C ATOM 103 O MET A 9 -10.180 -6.319 -6.611 1.00100.00 O ATOM 104 CB MET A 9 -11.469 -5.212 -4.222 1.00100.00 C ATOM 105 CG MET A 9 -12.694 -5.560 -3.380 1.00100.00 C ATOM 106 SD MET A 9 -12.401 -5.746 -1.605 1.00100.00 S ATOM 107 CE MET A 9 -11.934 -4.046 -1.197 1.00100.00 C ATOM 0 H MET A 9 -9.423 -5.428 -2.702 1.00100.00 H new ATOM 0 HA MET A 9 -10.953 -7.321 -4.227 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.000 -4.311 -3.825 1.00100.00 H new ATOM 0 HB3 MET A 9 -11.782 -4.986 -5.241 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.445 -4.783 -3.526 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.120 -6.489 -3.758 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.421 -3.748 -0.269 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.853 -3.985 -1.075 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.247 -3.380 -2.001 1.00100.00 H new ATOM 117 N GLU A 10 -8.287 -6.093 -5.377 1.00100.00 N ATOM 118 CA GLU A 10 -7.306 -5.928 -6.422 1.00100.00 C ATOM 119 C GLU A 10 -7.536 -4.697 -7.263 1.00100.00 C ATOM 120 O GLU A 10 -7.293 -4.678 -8.473 1.00100.00 O ATOM 121 CB GLU A 10 -7.108 -7.211 -7.269 1.00100.00 C ATOM 122 CG GLU A 10 -6.771 -8.384 -6.347 1.00100.00 C ATOM 123 CD GLU A 10 -6.536 -9.672 -7.127 1.00100.00 C ATOM 124 OE1 GLU A 10 -7.157 -9.814 -8.203 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -5.744 -10.498 -6.625 1.00100.00 O ATOM 0 H GLU A 10 -7.851 -6.121 -4.456 1.00100.00 H new ATOM 0 HA GLU A 10 -6.358 -5.758 -5.911 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.013 -7.429 -7.836 1.00100.00 H new ATOM 0 HB3 GLU A 10 -6.307 -7.062 -7.993 1.00100.00 H new ATOM 0 HG2 GLU A 10 -5.881 -8.144 -5.766 1.00100.00 H new ATOM 0 HG3 GLU A 10 -7.585 -8.533 -5.637 1.00100.00 H new ATOM 132 N GLN A 11 -8.003 -3.618 -6.594 1.00100.00 N ATOM 133 CA GLN A 11 -8.254 -2.348 -7.218 1.00100.00 C ATOM 134 C GLN A 11 -7.436 -1.260 -6.554 1.00100.00 C ATOM 135 O GLN A 11 -7.806 -0.085 -6.589 1.00100.00 O ATOM 136 CB GLN A 11 -9.760 -1.979 -7.315 1.00100.00 C ATOM 137 CG GLN A 11 -10.454 -2.012 -5.960 1.00100.00 C ATOM 138 CD GLN A 11 -11.921 -1.617 -6.093 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.231 -0.544 -6.600 1.00100.00 O ATOM 140 NE2 GLN A 11 -12.822 -2.487 -5.629 1.00100.00 N ATOM 0 H GLN A 11 -8.211 -3.630 -5.595 1.00100.00 H new ATOM 0 HA GLN A 11 -7.928 -2.440 -8.254 1.00100.00 H new ATOM 0 HB2 GLN A 11 -9.860 -0.983 -7.747 1.00100.00 H new ATOM 0 HB3 GLN A 11 -10.258 -2.672 -7.992 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.379 -3.012 -5.532 1.00100.00 H new ATOM 0 HG3 GLN A 11 -9.951 -1.333 -5.272 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.515 -3.367 -5.215 1.00100.00 H new ATOM 0 HE22 GLN A 11 -13.817 -2.271 -5.688 1.00100.00 H new ATOM 149 N GLU A 12 -6.280 -1.646 -5.947 1.00100.00 N ATOM 150 CA GLU A 12 -5.341 -0.776 -5.272 1.00100.00 C ATOM 151 C GLU A 12 -5.924 0.118 -4.204 1.00100.00 C ATOM 152 O GLU A 12 -5.756 1.341 -4.221 1.00100.00 O ATOM 153 CB GLU A 12 -4.438 0.008 -6.255 1.00100.00 C ATOM 154 CG GLU A 12 -3.602 -0.945 -7.106 1.00100.00 C ATOM 155 CD GLU A 12 -2.655 -0.190 -8.033 1.00100.00 C ATOM 156 OE1 GLU A 12 -2.685 1.060 -7.998 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -1.910 -0.882 -8.760 1.00100.00 O ATOM 0 H GLU A 12 -5.986 -2.622 -5.927 1.00100.00 H new ATOM 0 HA GLU A 12 -4.709 -1.472 -4.720 1.00100.00 H new ATOM 0 HB2 GLU A 12 -5.054 0.633 -6.901 1.00100.00 H new ATOM 0 HB3 GLU A 12 -3.781 0.676 -5.698 1.00100.00 H new ATOM 0 HG2 GLU A 12 -3.026 -1.604 -6.456 1.00100.00 H new ATOM 0 HG3 GLU A 12 -4.262 -1.579 -7.698 1.00100.00 H new ATOM 164 N ILE A 13 -6.657 -0.508 -3.251 1.00100.00 N ATOM 165 CA ILE A 13 -7.278 0.229 -2.182 1.00100.00 C ATOM 166 C ILE A 13 -6.549 0.056 -0.876 1.00100.00 C ATOM 167 O ILE A 13 -6.349 -1.054 -0.380 1.00100.00 O ATOM 168 CB ILE A 13 -8.766 -0.069 -1.980 1.00100.00 C ATOM 169 CG1 ILE A 13 -9.103 -1.532 -1.640 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.504 0.388 -3.236 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.664 -2.568 -2.677 1.00100.00 C ATOM 0 H ILE A 13 -6.818 -1.515 -3.222 1.00100.00 H new ATOM 0 HA ILE A 13 -7.207 1.267 -2.506 1.00100.00 H new ATOM 0 HB ILE A 13 -9.091 0.481 -1.096 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.640 -1.781 -0.685 1.00100.00 H new ATOM 0 HG13 ILE A 13 -10.181 -1.616 -1.503 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.570 0.189 -3.124 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.347 1.457 -3.381 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.122 -0.155 -4.100 1.00100.00 H new ATOM 0 HD11 ILE A 13 -8.950 -3.564 -2.339 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.147 -2.356 -3.631 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.582 -2.523 -2.801 1.00100.00 H new ATOM 183 N CYS A 14 -6.084 1.205 -0.349 1.00100.00 N ATOM 184 CA CYS A 14 -5.378 1.372 0.900 1.00100.00 C ATOM 185 C CYS A 14 -5.359 2.837 1.229 1.00100.00 C ATOM 186 O CYS A 14 -5.898 3.662 0.484 1.00100.00 O ATOM 187 CB CYS A 14 -3.913 0.891 0.932 1.00100.00 C ATOM 188 SG CYS A 14 -3.861 -0.897 0.723 1.00100.00 S ATOM 0 H CYS A 14 -6.210 2.094 -0.833 1.00100.00 H new ATOM 0 HA CYS A 14 -5.918 0.748 1.612 1.00100.00 H new ATOM 0 HB2 CYS A 14 -3.343 1.377 0.140 1.00100.00 H new ATOM 0 HB3 CYS A 14 -3.448 1.171 1.877 1.00100.00 H new ATOM 0 HG CYS A 14 -3.471 -1.452 1.832 1.00100.00 H new ATOM 193 N ALA A 15 -4.775 3.191 2.407 1.00100.00 N ATOM 194 CA ALA A 15 -4.607 4.562 2.838 1.00100.00 C ATOM 195 C ALA A 15 -3.708 5.218 1.809 1.00100.00 C ATOM 196 O ALA A 15 -3.957 6.346 1.382 1.00100.00 O ATOM 197 CB ALA A 15 -3.915 4.670 4.212 1.00100.00 C ATOM 0 H ALA A 15 -4.412 2.509 3.073 1.00100.00 H new ATOM 0 HA ALA A 15 -5.586 5.032 2.929 1.00100.00 H new ATOM 0 HB1 ALA A 15 -3.814 5.720 4.487 1.00100.00 H new ATOM 0 HB2 ALA A 15 -4.514 4.154 4.963 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.927 4.212 4.159 1.00100.00 H new ATOM 203 N HIS A 16 -2.643 4.484 1.397 1.00100.00 N ATOM 204 CA HIS A 16 -1.705 4.893 0.388 1.00100.00 C ATOM 205 C HIS A 16 -2.177 4.339 -0.944 1.00100.00 C ATOM 206 O HIS A 16 -3.268 3.776 -1.048 1.00100.00 O ATOM 207 CB HIS A 16 -0.239 4.549 0.732 1.00100.00 C ATOM 208 CG HIS A 16 0.220 5.271 1.967 1.00100.00 C ATOM 209 ND1 HIS A 16 0.699 6.559 2.022 1.00100.00 N ATOM 210 CD2 HIS A 16 0.180 4.786 3.244 1.00100.00 C ATOM 211 CE1 HIS A 16 0.955 6.834 3.315 1.00100.00 C ATOM 212 NE2 HIS A 16 0.656 5.786 4.098 1.00100.00 N ATOM 0 H HIS A 16 -2.430 3.566 1.787 1.00100.00 H new ATOM 0 HA HIS A 16 -1.687 5.981 0.329 1.00100.00 H new ATOM 0 HB2 HIS A 16 -0.142 3.474 0.880 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.405 4.815 -0.107 1.00100.00 H new ATOM 0 HD1 HIS A 16 0.835 7.188 1.231 1.00100.00 H new ATOM 0 HD2 HIS A 16 -0.159 3.805 3.541 1.00100.00 H new ATOM 0 HE1 HIS A 16 1.349 7.773 3.674 1.00100.00 H new ATOM 220 N SER A 17 -1.366 4.510 -2.008 1.00100.00 N ATOM 221 CA SER A 17 -1.690 4.104 -3.350 1.00100.00 C ATOM 222 C SER A 17 -1.954 2.655 -3.662 1.00100.00 C ATOM 223 O SER A 17 -2.906 2.370 -4.389 1.00100.00 O ATOM 224 CB SER A 17 -0.621 4.608 -4.346 1.00100.00 C ATOM 225 OG SER A 17 0.630 4.031 -4.041 1.00100.00 O ATOM 0 H SER A 17 -0.448 4.948 -1.933 1.00100.00 H new ATOM 0 HA SER A 17 -2.669 4.572 -3.457 1.00100.00 H new ATOM 0 HB2 SER A 17 -0.911 4.351 -5.365 1.00100.00 H new ATOM 0 HB3 SER A 17 -0.551 5.695 -4.299 1.00100.00 H new ATOM 0 HG SER A 17 1.303 4.353 -4.677 1.00100.00 H new ATOM 231 N MET A 18 -1.142 1.719 -3.125 1.00100.00 N ATOM 232 CA MET A 18 -1.277 0.310 -3.422 1.00100.00 C ATOM 233 C MET A 18 -2.278 -0.492 -2.624 1.00100.00 C ATOM 234 O MET A 18 -3.213 0.074 -2.064 1.00100.00 O ATOM 235 CB MET A 18 0.086 -0.405 -3.488 1.00100.00 C ATOM 236 CG MET A 18 1.014 0.244 -4.510 1.00100.00 C ATOM 237 SD MET A 18 0.431 0.069 -6.218 1.00100.00 S ATOM 238 CE MET A 18 0.434 -1.741 -6.347 1.00100.00 C ATOM 0 H MET A 18 -0.383 1.936 -2.478 1.00100.00 H new ATOM 0 HA MET A 18 -1.730 0.340 -4.413 1.00100.00 H new ATOM 0 HB2 MET A 18 0.556 -0.384 -2.505 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.065 -1.453 -3.747 1.00100.00 H new ATOM 0 HG2 MET A 18 1.118 1.303 -4.275 1.00100.00 H new ATOM 0 HG3 MET A 18 2.006 -0.200 -4.424 1.00100.00 H new ATOM 0 HE1 MET A 18 0.506 -2.031 -7.395 1.00100.00 H new ATOM 0 HE2 MET A 18 1.287 -2.143 -5.800 1.00100.00 H new ATOM 0 HE3 MET A 18 -0.489 -2.137 -5.923 1.00100.00 H new ATOM 248 N THR A 19 -2.331 -1.816 -2.937 1.00100.00 N ATOM 249 CA THR A 19 -3.206 -2.812 -2.352 1.00100.00 C ATOM 250 C THR A 19 -2.811 -3.156 -0.939 1.00100.00 C ATOM 251 O THR A 19 -1.725 -2.797 -0.480 1.00100.00 O ATOM 252 CB THR A 19 -3.228 -4.128 -3.118 1.00100.00 C ATOM 253 OG1 THR A 19 -1.927 -4.664 -3.168 1.00100.00 O ATOM 254 CG2 THR A 19 -3.756 -3.923 -4.536 1.00100.00 C ATOM 0 H THR A 19 -1.719 -2.217 -3.648 1.00100.00 H new ATOM 0 HA THR A 19 -4.190 -2.344 -2.388 1.00100.00 H new ATOM 0 HB THR A 19 -3.892 -4.820 -2.601 1.00100.00 H new ATOM 0 HG1 THR A 19 -1.941 -5.512 -3.659 1.00100.00 H new ATOM 0 HG21 THR A 19 -3.762 -4.877 -5.063 1.00100.00 H new ATOM 0 HG22 THR A 19 -4.770 -3.526 -4.493 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.113 -3.220 -5.066 1.00100.00 H new ATOM 262 N PHE A 20 -3.713 -3.879 -0.218 1.00100.00 N ATOM 263 CA PHE A 20 -3.516 -4.305 1.154 1.00100.00 C ATOM 264 C PHE A 20 -2.300 -5.188 1.243 1.00100.00 C ATOM 265 O PHE A 20 -1.510 -5.070 2.178 1.00100.00 O ATOM 266 CB PHE A 20 -4.704 -5.094 1.737 1.00100.00 C ATOM 267 CG PHE A 20 -5.907 -4.203 1.932 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.857 -3.173 2.882 1.00100.00 C ATOM 269 CD2 PHE A 20 -7.056 -4.376 1.149 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.954 -2.319 3.049 1.00100.00 C ATOM 271 CE2 PHE A 20 -8.155 -3.526 1.319 1.00100.00 C ATOM 272 CZ PHE A 20 -8.104 -2.495 2.268 1.00100.00 C ATOM 0 H PHE A 20 -4.609 -4.177 -0.603 1.00100.00 H new ATOM 0 HA PHE A 20 -3.403 -3.389 1.733 1.00100.00 H new ATOM 0 HB2 PHE A 20 -4.961 -5.916 1.069 1.00100.00 H new ATOM 0 HB3 PHE A 20 -4.417 -5.536 2.691 1.00100.00 H new ATOM 0 HD1 PHE A 20 -4.972 -3.038 3.485 1.00100.00 H new ATOM 0 HD2 PHE A 20 -7.094 -5.166 0.414 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.914 -1.525 3.780 1.00100.00 H new ATOM 0 HE2 PHE A 20 -9.042 -3.664 0.719 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.951 -1.837 2.397 1.00100.00 H new ATOM 282 N GLU A 21 -2.109 -6.063 0.229 1.00100.00 N ATOM 283 CA GLU A 21 -1.000 -6.978 0.106 1.00100.00 C ATOM 284 C GLU A 21 0.290 -6.194 0.019 1.00100.00 C ATOM 285 O GLU A 21 1.298 -6.575 0.616 1.00100.00 O ATOM 286 CB GLU A 21 -1.101 -7.805 -1.190 1.00100.00 C ATOM 287 CG GLU A 21 -2.405 -8.593 -1.256 1.00100.00 C ATOM 288 CD GLU A 21 -2.499 -9.408 -2.543 1.00100.00 C ATOM 289 OE1 GLU A 21 -1.932 -8.946 -3.557 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -3.144 -10.477 -2.490 1.00100.00 O ATOM 0 H GLU A 21 -2.764 -6.137 -0.549 1.00100.00 H new ATOM 0 HA GLU A 21 -1.020 -7.636 0.975 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.033 -7.141 -2.052 1.00100.00 H new ATOM 0 HB3 GLU A 21 -0.257 -8.492 -1.250 1.00100.00 H new ATOM 0 HG2 GLU A 21 -2.473 -9.259 -0.396 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.250 -7.907 -1.196 1.00100.00 H new ATOM 297 N GLU A 22 0.253 -5.056 -0.713 1.00100.00 N ATOM 298 CA GLU A 22 1.373 -4.184 -0.942 1.00100.00 C ATOM 299 C GLU A 22 1.460 -3.066 0.089 1.00100.00 C ATOM 300 O GLU A 22 2.302 -2.173 -0.052 1.00100.00 O ATOM 301 CB GLU A 22 1.289 -3.568 -2.357 1.00100.00 C ATOM 302 CG GLU A 22 1.209 -4.624 -3.460 1.00100.00 C ATOM 303 CD GLU A 22 2.476 -5.460 -3.542 1.00100.00 C ATOM 304 OE1 GLU A 22 3.467 -4.939 -4.099 1.00100.00 O1- ATOM 305 OE2 GLU A 22 2.428 -6.610 -3.057 1.00100.00 O ATOM 0 H GLU A 22 -0.600 -4.730 -1.166 1.00100.00 H new ATOM 0 HA GLU A 22 2.272 -4.793 -0.850 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.413 -2.921 -2.415 1.00100.00 H new ATOM 0 HB3 GLU A 22 2.162 -2.938 -2.526 1.00100.00 H new ATOM 0 HG2 GLU A 22 0.356 -5.277 -3.276 1.00100.00 H new ATOM 0 HG3 GLU A 22 1.035 -4.135 -4.418 1.00100.00 H new ATOM 312 N CYS A 23 0.634 -3.106 1.183 1.00100.00 N ATOM 313 CA CYS A 23 0.647 -2.082 2.212 1.00100.00 C ATOM 314 C CYS A 23 1.987 -1.905 2.891 1.00100.00 C ATOM 315 O CYS A 23 2.371 -0.740 3.041 1.00100.00 O ATOM 316 CB CYS A 23 -0.362 -2.254 3.376 1.00100.00 C ATOM 317 SG CYS A 23 -2.017 -1.732 2.903 1.00100.00 S ATOM 0 H CYS A 23 -0.042 -3.851 1.350 1.00100.00 H new ATOM 0 HA CYS A 23 0.368 -1.220 1.606 1.00100.00 H new ATOM 0 HB2 CYS A 23 -0.385 -3.298 3.687 1.00100.00 H new ATOM 0 HB3 CYS A 23 -0.029 -1.673 4.236 1.00100.00 H new ATOM 0 HG CYS A 23 -2.030 -1.421 1.641 1.00100.00 H new ATOM 322 N PRO A 24 2.755 -2.968 3.314 1.00100.00 N ATOM 323 CA PRO A 24 4.049 -2.774 3.935 1.00100.00 C ATOM 324 C PRO A 24 5.019 -2.067 3.022 1.00100.00 C ATOM 325 O PRO A 24 5.825 -1.278 3.518 1.00100.00 O ATOM 326 CB PRO A 24 4.525 -4.150 4.403 1.00100.00 C ATOM 327 CG PRO A 24 3.778 -5.094 3.460 1.00100.00 C ATOM 328 CD PRO A 24 2.452 -4.381 3.196 1.00100.00 C ATOM 0 HA PRO A 24 3.977 -2.107 4.794 1.00100.00 H new ATOM 0 HB2 PRO A 24 5.606 -4.258 4.314 1.00100.00 H new ATOM 0 HB3 PRO A 24 4.272 -4.334 5.447 1.00100.00 H new ATOM 0 HG2 PRO A 24 4.334 -5.258 2.537 1.00100.00 H new ATOM 0 HG3 PRO A 24 3.622 -6.072 3.916 1.00100.00 H new ATOM 0 HD2 PRO A 24 2.066 -4.620 2.205 1.00100.00 H new ATOM 0 HD3 PRO A 24 1.691 -4.683 3.916 1.00100.00 H new ATOM 336 N LYS A 25 4.947 -2.344 1.698 1.00100.00 N ATOM 337 CA LYS A 25 5.776 -1.750 0.676 1.00100.00 C ATOM 338 C LYS A 25 5.497 -0.277 0.548 1.00100.00 C ATOM 339 O LYS A 25 6.424 0.522 0.398 1.00100.00 O ATOM 340 CB LYS A 25 5.588 -2.440 -0.676 1.00100.00 C ATOM 341 CG LYS A 25 6.006 -3.904 -0.565 1.00100.00 C ATOM 342 CD LYS A 25 5.763 -4.592 -1.903 1.00100.00 C ATOM 343 CE LYS A 25 6.154 -6.064 -1.810 1.00100.00 C ATOM 344 NZ LYS A 25 5.866 -6.761 -3.073 1.00100.00 N1+ ATOM 0 H LYS A 25 4.278 -3.015 1.321 1.00100.00 H new ATOM 0 HA LYS A 25 6.813 -1.887 0.983 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.546 -2.371 -0.989 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.184 -1.938 -1.438 1.00100.00 H new ATOM 0 HG2 LYS A 25 7.058 -3.975 -0.291 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.437 -4.399 0.222 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.713 -4.503 -2.182 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.343 -4.101 -2.684 1.00100.00 H new ATOM 0 HE2 LYS A 25 7.215 -6.149 -1.576 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.609 -6.539 -0.994 1.00100.00 H new ATOM 0 HZ1 LYS A 25 5.611 -7.749 -2.874 1.00100.00 H new ATOM 0 HZ2 LYS A 25 5.075 -6.290 -3.557 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.708 -6.737 -3.683 1.00100.00 H new ATOM 358 N CYS A 26 4.198 0.101 0.650 1.00100.00 N ATOM 359 CA CYS A 26 3.709 1.463 0.587 1.00100.00 C ATOM 360 C CYS A 26 4.104 2.237 1.818 1.00100.00 C ATOM 361 O CYS A 26 3.966 3.463 1.840 1.00100.00 O ATOM 362 CB CYS A 26 2.175 1.548 0.566 1.00100.00 C ATOM 363 SG CYS A 26 1.613 1.105 -1.078 1.00100.00 S ATOM 0 H CYS A 26 3.448 -0.577 0.783 1.00100.00 H new ATOM 0 HA CYS A 26 4.141 1.865 -0.330 1.00100.00 H new ATOM 0 HB2 CYS A 26 1.747 0.875 1.309 1.00100.00 H new ATOM 0 HB3 CYS A 26 1.846 2.555 0.822 1.00100.00 H new ATOM 0 HG CYS A 26 1.545 2.173 -1.816 1.00100.00 H new ATOM 369 N SER A 27 4.642 1.527 2.851 1.00100.00 N ATOM 370 CA SER A 27 5.033 2.038 4.137 1.00100.00 C ATOM 371 C SER A 27 3.803 2.593 4.810 1.00100.00 C ATOM 372 O SER A 27 3.827 3.624 5.484 1.00100.00 O ATOM 373 CB SER A 27 6.190 3.067 4.049 1.00100.00 C ATOM 374 OG SER A 27 7.308 2.472 3.431 1.00100.00 O ATOM 0 H SER A 27 4.812 0.524 2.772 1.00100.00 H new ATOM 0 HA SER A 27 5.442 1.228 4.741 1.00100.00 H new ATOM 0 HB2 SER A 27 5.870 3.941 3.481 1.00100.00 H new ATOM 0 HB3 SER A 27 6.456 3.416 5.047 1.00100.00 H new ATOM 0 HG SER A 27 8.037 3.125 3.375 1.00100.00 H new ATOM 380 N ALA A 28 2.677 1.853 4.616 1.00100.00 N ATOM 381 CA ALA A 28 1.388 2.159 5.165 1.00100.00 C ATOM 382 C ALA A 28 1.410 2.080 6.651 1.00100.00 C ATOM 383 O ALA A 28 0.815 2.926 7.309 1.00100.00 O ATOM 384 CB ALA A 28 0.261 1.244 4.658 1.00100.00 C ATOM 0 H ALA A 28 2.674 1.005 4.049 1.00100.00 H new ATOM 0 HA ALA A 28 1.175 3.174 4.828 1.00100.00 H new ATOM 0 HB1 ALA A 28 -0.682 1.539 5.119 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.179 1.334 3.575 1.00100.00 H new ATOM 0 HB3 ALA A 28 0.486 0.210 4.921 1.00100.00 H new ATOM 390 N LEU A 29 2.113 1.065 7.207 1.00100.00 N ATOM 391 CA LEU A 29 2.228 0.859 8.630 1.00100.00 C ATOM 392 C LEU A 29 2.920 2.048 9.264 1.00100.00 C ATOM 393 O LEU A 29 2.474 2.564 10.289 1.00100.00 O ATOM 394 CB LEU A 29 3.062 -0.404 8.936 1.00100.00 C ATOM 395 CG LEU A 29 2.482 -1.640 8.242 1.00100.00 C ATOM 396 CD1 LEU A 29 3.377 -2.842 8.539 1.00100.00 C ATOM 397 CD2 LEU A 29 1.067 -1.934 8.737 1.00100.00 C ATOM 0 H LEU A 29 2.614 0.370 6.654 1.00100.00 H new ATOM 0 HA LEU A 29 1.223 0.739 9.035 1.00100.00 H new ATOM 0 HB2 LEU A 29 4.090 -0.251 8.609 1.00100.00 H new ATOM 0 HB3 LEU A 29 3.091 -0.570 10.013 1.00100.00 H new ATOM 0 HG LEU A 29 2.440 -1.450 7.170 1.00100.00 H new ATOM 0 HD11 LEU A 29 2.972 -3.727 8.049 1.00100.00 H new ATOM 0 HD12 LEU A 29 4.382 -2.648 8.165 1.00100.00 H new ATOM 0 HD13 LEU A 29 3.416 -3.009 9.615 1.00100.00 H new ATOM 0 HD21 LEU A 29 0.679 -2.816 8.228 1.00100.00 H new ATOM 0 HD22 LEU A 29 1.088 -2.115 9.812 1.00100.00 H new ATOM 0 HD23 LEU A 29 0.423 -1.081 8.525 1.00100.00 H new ATOM 409 N GLN A 30 4.047 2.478 8.655 1.00100.00 N ATOM 410 CA GLN A 30 4.837 3.595 9.088 1.00100.00 C ATOM 411 C GLN A 30 4.154 4.926 8.945 1.00100.00 C ATOM 412 O GLN A 30 4.304 5.784 9.815 1.00100.00 O ATOM 413 CB GLN A 30 6.194 3.710 8.370 1.00100.00 C ATOM 414 CG GLN A 30 7.106 2.515 8.624 1.00100.00 C ATOM 415 CD GLN A 30 8.450 2.749 7.942 1.00100.00 C ATOM 416 OE1 GLN A 30 8.545 2.684 6.719 1.00100.00 O ATOM 417 NE2 GLN A 30 9.488 3.037 8.732 1.00100.00 N ATOM 0 H GLN A 30 4.423 2.025 7.822 1.00100.00 H new ATOM 0 HA GLN A 30 4.988 3.372 10.144 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.024 3.809 7.298 1.00100.00 H new ATOM 0 HB3 GLN A 30 6.697 4.620 8.698 1.00100.00 H new ATOM 0 HG2 GLN A 30 7.249 2.374 9.695 1.00100.00 H new ATOM 0 HG3 GLN A 30 6.645 1.604 8.241 1.00100.00 H new ATOM 0 HE21 GLN A 30 9.363 3.080 9.743 1.00100.00 H new ATOM 0 HE22 GLN A 30 10.406 3.214 8.324 1.00100.00 H new ATOM 426 N TYR A 31 3.381 5.108 7.838 1.00100.00 N ATOM 427 CA TYR A 31 2.708 6.336 7.460 1.00100.00 C ATOM 428 C TYR A 31 3.678 7.425 7.053 1.00100.00 C ATOM 429 O TYR A 31 3.325 8.604 6.968 1.00100.00 O ATOM 430 CB TYR A 31 1.620 6.883 8.429 1.00100.00 C ATOM 431 CG TYR A 31 0.409 5.981 8.467 1.00100.00 C ATOM 432 CD1 TYR A 31 -0.474 5.972 7.377 1.00100.00 C ATOM 433 CD2 TYR A 31 0.187 5.133 9.561 1.00100.00 C ATOM 434 CE1 TYR A 31 -1.585 5.118 7.376 1.00100.00 C ATOM 435 CE2 TYR A 31 -0.923 4.279 9.571 1.00100.00 C ATOM 436 CZ TYR A 31 -1.814 4.266 8.476 1.00100.00 C ATOM 437 OH TYR A 31 -2.891 3.430 8.477 1.00100.00 O ATOM 0 H TYR A 31 3.217 4.355 7.170 1.00100.00 H new ATOM 0 HA TYR A 31 2.134 6.019 6.590 1.00100.00 H new ATOM 0 HB2 TYR A 31 2.038 6.976 9.432 1.00100.00 H new ATOM 0 HB3 TYR A 31 1.321 7.883 8.115 1.00100.00 H new ATOM 0 HD1 TYR A 31 -0.297 6.626 6.536 1.00100.00 H new ATOM 0 HD2 TYR A 31 0.872 5.138 10.396 1.00100.00 H new ATOM 0 HE1 TYR A 31 -2.263 5.112 6.536 1.00100.00 H new ATOM 0 HE2 TYR A 31 -1.097 3.630 10.417 1.00100.00 H new ATOM 0 HH TYR A 31 -2.901 2.911 9.308 1.00100.00 H new ATOM 447 N ARG A 32 4.932 7.014 6.757 1.00100.00 N ATOM 448 CA ARG A 32 6.015 7.840 6.310 1.00100.00 C ATOM 449 C ARG A 32 6.246 7.257 4.948 1.00100.00 C ATOM 450 O ARG A 32 6.505 6.057 4.831 1.00100.00 O ATOM 451 CB ARG A 32 7.301 7.593 7.129 1.00100.00 C ATOM 452 CG ARG A 32 8.439 8.521 6.718 1.00100.00 C ATOM 453 CD ARG A 32 9.672 8.107 7.515 1.00100.00 C ATOM 454 NE ARG A 32 10.189 6.825 7.034 1.00100.00 N ATOM 455 CZ ARG A 32 11.418 6.357 7.300 1.00100.00 C ATOM 456 NH1 ARG A 32 12.275 7.078 8.038 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 11.789 5.162 6.825 1.00100.00 N ATOM 0 H ARG A 32 5.204 6.034 6.837 1.00100.00 H new ATOM 0 HA ARG A 32 5.796 8.906 6.373 1.00100.00 H new ATOM 0 HB2 ARG A 32 7.086 7.733 8.188 1.00100.00 H new ATOM 0 HB3 ARG A 32 7.616 6.557 7.002 1.00100.00 H new ATOM 0 HG2 ARG A 32 8.630 8.444 5.648 1.00100.00 H new ATOM 0 HG3 ARG A 32 8.180 9.560 6.922 1.00100.00 H new ATOM 0 HD2 ARG A 32 10.443 8.873 7.427 1.00100.00 H new ATOM 0 HD3 ARG A 32 9.419 8.030 8.572 1.00100.00 H new ATOM 0 HE ARG A 32 9.574 6.249 6.459 1.00100.00 H new ATOM 0 HH11 ARG A 32 11.994 7.989 8.401 1.00100.00 H new ATOM 0 HH12 ARG A 32 13.208 6.716 8.236 1.00100.00 H new ATOM 0 HH21 ARG A 32 11.139 4.612 6.264 1.00100.00 H new ATOM 0 HH22 ARG A 32 12.722 4.801 7.024 1.00100.00 H new ATOM 471 N ASN A 33 6.168 8.090 3.885 1.00100.00 N ATOM 472 CA ASN A 33 6.368 7.558 2.563 1.00100.00 C ATOM 473 C ASN A 33 7.800 7.504 2.180 1.00100.00 C ATOM 474 O ASN A 33 8.538 8.486 2.293 1.00100.00 O ATOM 475 CB ASN A 33 5.563 8.210 1.424 1.00100.00 C ATOM 476 CG ASN A 33 4.080 7.923 1.625 1.00100.00 C ATOM 477 OD1 ASN A 33 3.336 8.776 2.104 1.00100.00 O ATOM 478 ND2 ASN A 33 3.657 6.708 1.271 1.00100.00 N ATOM 0 H ASN A 33 5.975 9.090 3.934 1.00100.00 H new ATOM 0 HA ASN A 33 5.964 6.551 2.669 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.738 9.286 1.409 1.00100.00 H new ATOM 0 HB3 ASN A 33 5.893 7.820 0.461 1.00100.00 H new ATOM 0 HD21 ASN A 33 2.677 6.453 1.394 1.00100.00 H new ATOM 0 HD22 ASN A 33 4.314 6.034 0.877 1.00100.00 H new ATOM 485 N GLY A 34 8.198 6.281 1.762 1.00100.00 N ATOM 486 CA GLY A 34 9.522 5.939 1.313 1.00100.00 C ATOM 487 C GLY A 34 9.896 6.696 0.069 1.00100.00 C ATOM 488 O GLY A 34 11.037 7.134 -0.069 1.00100.00 O ATOM 0 H GLY A 34 7.559 5.486 1.736 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.242 6.156 2.102 1.00100.00 H new ATOM 0 HA3 GLY A 34 9.576 4.868 1.118 1.00100.00 H new ATOM 571 N LYS A 39 12.261 15.450 0.023 1.00100.00 N ATOM 572 CA LYS A 39 11.126 16.103 0.619 1.00100.00 C ATOM 573 C LYS A 39 11.672 17.372 1.173 1.00100.00 C ATOM 574 O LYS A 39 12.449 17.376 2.128 1.00100.00 O ATOM 575 CB LYS A 39 10.432 15.330 1.763 1.00100.00 C ATOM 576 CG LYS A 39 9.933 13.979 1.263 1.00100.00 C ATOM 577 CD LYS A 39 9.122 13.272 2.348 1.00100.00 C ATOM 578 CE LYS A 39 8.560 11.963 1.797 1.00100.00 C ATOM 579 NZ LYS A 39 7.763 11.257 2.813 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.355 16.214 -0.143 1.00100.00 H new ATOM 0 HB2 LYS A 39 11.129 15.185 2.588 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.597 15.913 2.150 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.318 14.118 0.374 1.00100.00 H new ATOM 0 HG3 LYS A 39 10.780 13.358 0.971 1.00100.00 H new ATOM 0 HD2 LYS A 39 9.752 13.073 3.215 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.309 13.915 2.686 1.00100.00 H new ATOM 0 HE2 LYS A 39 7.941 12.169 0.924 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.378 11.324 1.464 1.00100.00 H new ATOM 0 HZ1 LYS A 39 7.940 10.235 2.744 1.00100.00 H new ATOM 0 HZ2 LYS A 39 8.032 11.592 3.760 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.753 11.445 2.654 1.00100.00 H new ATOM 593 N TYR A 40 11.277 18.487 0.533 1.00100.00 N ATOM 594 CA TYR A 40 11.698 19.811 0.894 1.00100.00 C ATOM 595 C TYR A 40 11.183 20.246 2.232 1.00100.00 C ATOM 596 O TYR A 40 11.908 20.896 2.986 1.00100.00 O ATOM 597 CB TYR A 40 11.415 20.838 -0.221 1.00100.00 C ATOM 598 CG TYR A 40 12.176 20.468 -1.472 1.00100.00 C ATOM 599 CD1 TYR A 40 13.522 20.839 -1.604 1.00100.00 C ATOM 600 CD2 TYR A 40 11.571 19.668 -2.450 1.00100.00 C ATOM 601 CE1 TYR A 40 14.267 20.409 -2.710 1.00100.00 C ATOM 602 CE2 TYR A 40 12.309 19.230 -3.559 1.00100.00 C ATOM 603 CZ TYR A 40 13.664 19.593 -3.689 1.00100.00 C ATOM 604 OH TYR A 40 14.393 19.145 -4.752 1.00100.00 O ATOM 0 H TYR A 40 10.642 18.469 -0.265 1.00100.00 H new ATOM 0 HA TYR A 40 12.782 19.766 1.002 1.00100.00 H new ATOM 0 HB2 TYR A 40 10.346 20.872 -0.433 1.00100.00 H new ATOM 0 HB3 TYR A 40 11.706 21.835 0.110 1.00100.00 H new ATOM 0 HD1 TYR A 40 13.986 21.458 -0.851 1.00100.00 H new ATOM 0 HD2 TYR A 40 10.533 19.388 -2.350 1.00100.00 H new ATOM 0 HE1 TYR A 40 15.301 20.702 -2.812 1.00100.00 H new ATOM 0 HE2 TYR A 40 11.839 18.615 -4.312 1.00100.00 H new ATOM 0 HH TYR A 40 13.824 18.595 -5.330 1.00100.00 H new ATOM 614 N ASP A 41 9.913 19.889 2.544 1.00100.00 N ATOM 615 CA ASP A 41 9.266 20.218 3.793 1.00100.00 C ATOM 616 C ASP A 41 9.983 19.574 4.955 1.00100.00 C ATOM 617 O ASP A 41 10.205 20.227 5.976 1.00100.00 O ATOM 618 CB ASP A 41 7.797 19.744 3.823 1.00100.00 C ATOM 619 CG ASP A 41 7.011 20.319 2.651 1.00100.00 C ATOM 620 OD1 ASP A 41 7.163 21.536 2.405 1.00100.00 O ATOM 621 OD2 ASP A 41 6.278 19.529 2.018 1.00100.00 O1- ATOM 0 H ASP A 41 9.318 19.356 1.910 1.00100.00 H new ATOM 0 HA ASP A 41 9.298 21.304 3.878 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.762 18.655 3.789 1.00100.00 H new ATOM 0 HB3 ASP A 41 7.332 20.049 4.761 1.00100.00 H new ATOM 626 N GLU A 42 10.368 18.280 4.803 1.00100.00 N ATOM 627 CA GLU A 42 11.076 17.527 5.812 1.00100.00 C ATOM 628 C GLU A 42 12.519 17.942 5.805 1.00100.00 C ATOM 629 O GLU A 42 13.077 18.257 4.750 1.00100.00 O ATOM 630 CB GLU A 42 11.049 16.004 5.576 1.00100.00 C ATOM 631 CG GLU A 42 9.619 15.477 5.472 1.00100.00 C ATOM 632 CD GLU A 42 8.818 15.786 6.730 1.00100.00 C ATOM 633 OE1 GLU A 42 9.346 15.501 7.827 1.00100.00 O ATOM 634 OE2 GLU A 42 7.690 16.301 6.572 1.00100.00 O1- ATOM 0 H GLU A 42 10.181 17.744 3.955 1.00100.00 H new ATOM 0 HA GLU A 42 10.576 17.737 6.757 1.00100.00 H new ATOM 0 HB2 GLU A 42 11.592 15.767 4.661 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.565 15.499 6.393 1.00100.00 H new ATOM 0 HG2 GLU A 42 9.127 15.923 4.608 1.00100.00 H new ATOM 0 HG3 GLU A 42 9.638 14.400 5.307 1.00100.00 H new ATOM 641 N GLU A 43 13.154 17.948 6.997 1.00100.00 N ATOM 642 CA GLU A 43 14.531 18.338 7.092 1.00100.00 C ATOM 643 C GLU A 43 15.354 17.091 7.200 1.00100.00 C ATOM 644 O GLU A 43 15.130 16.235 8.060 1.00100.00 O ATOM 645 CB GLU A 43 14.816 19.325 8.255 1.00100.00 C ATOM 646 CG GLU A 43 16.286 19.745 8.233 1.00100.00 C ATOM 647 CD GLU A 43 16.614 20.686 9.385 1.00100.00 C ATOM 648 OE1 GLU A 43 15.773 21.567 9.663 1.00100.00 O ATOM 649 OE2 GLU A 43 17.706 20.506 9.968 1.00100.00 O1- ATOM 0 H GLU A 43 12.721 17.687 7.883 1.00100.00 H new ATOM 0 HA GLU A 43 14.801 18.894 6.194 1.00100.00 H new ATOM 0 HB2 GLU A 43 14.177 20.203 8.163 1.00100.00 H new ATOM 0 HB3 GLU A 43 14.577 18.855 9.209 1.00100.00 H new ATOM 0 HG2 GLU A 43 16.919 18.860 8.293 1.00100.00 H new ATOM 0 HG3 GLU A 43 16.512 20.235 7.286 1.00100.00 H new ATOM 656 N TRP A 44 16.322 16.993 6.262 1.00100.00 N ATOM 657 CA TRP A 44 17.262 15.918 6.094 1.00100.00 C ATOM 658 C TRP A 44 16.677 14.534 5.984 1.00100.00 C ATOM 659 O TRP A 44 17.213 13.569 6.533 1.00100.00 O ATOM 660 CB TRP A 44 18.489 15.975 7.045 1.00100.00 C ATOM 661 CG TRP A 44 19.504 17.031 6.747 1.00100.00 C ATOM 662 CD1 TRP A 44 19.491 17.874 5.689 1.00100.00 C ATOM 663 CD2 TRP A 44 20.701 17.367 7.507 1.00100.00 C ATOM 664 NE1 TRP A 44 20.593 18.702 5.745 1.00100.00 N ATOM 665 CE2 TRP A 44 21.375 18.430 6.848 1.00100.00 C ATOM 666 CE3 TRP A 44 21.284 16.877 8.691 1.00100.00 C ATOM 667 CZ2 TRP A 44 22.566 18.979 7.336 1.00100.00 C ATOM 668 CZ3 TRP A 44 22.479 17.419 9.188 1.00100.00 C ATOM 669 CH2 TRP A 44 23.121 18.468 8.515 1.00100.00 C ATOM 0 H TRP A 44 16.457 17.726 5.565 1.00100.00 H new ATOM 0 HA TRP A 44 17.646 16.123 5.095 1.00100.00 H new ATOM 0 HB2 TRP A 44 18.128 16.124 8.063 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.986 15.005 7.022 1.00100.00 H new ATOM 0 HD1 TRP A 44 18.734 17.895 4.919 1.00100.00 H new ATOM 0 HE1 TRP A 44 20.803 19.425 5.057 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.804 16.071 9.225 1.00100.00 H new ATOM 0 HZ2 TRP A 44 23.051 19.787 6.809 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.908 17.025 10.097 1.00100.00 H new ATOM 0 HH2 TRP A 44 24.040 18.880 8.905 1.00100.00 H new ATOM 680 N TYR A 45 15.543 14.410 5.244 1.00100.00 N ATOM 681 CA TYR A 45 14.900 13.136 5.024 1.00100.00 C ATOM 682 C TYR A 45 15.824 12.209 4.228 1.00100.00 C ATOM 683 O TYR A 45 15.972 11.056 4.649 1.00100.00 O ATOM 684 CB TYR A 45 13.475 13.294 4.411 1.00100.00 C ATOM 685 CG TYR A 45 12.764 11.969 4.269 1.00100.00 C ATOM 686 CD1 TYR A 45 12.526 11.194 5.410 1.00100.00 C ATOM 687 CD2 TYR A 45 12.373 11.502 3.006 1.00100.00 C ATOM 688 CE1 TYR A 45 11.893 9.951 5.293 1.00100.00 C ATOM 689 CE2 TYR A 45 11.724 10.266 2.882 1.00100.00 C ATOM 690 CZ TYR A 45 11.473 9.486 4.031 1.00100.00 C ATOM 691 OH TYR A 45 10.843 8.280 3.925 1.00100.00 O ATOM 0 H TYR A 45 15.072 15.197 4.797 1.00100.00 H new ATOM 0 HA TYR A 45 14.729 12.656 5.988 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.882 13.957 5.041 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.553 13.769 3.433 1.00100.00 H new ATOM 0 HD1 TYR A 45 12.831 11.555 6.381 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.572 12.096 2.127 1.00100.00 H new ATOM 0 HE1 TYR A 45 11.726 9.347 6.172 1.00100.00 H new ATOM 0 HE2 TYR A 45 11.417 9.911 1.909 1.00100.00 H new ATOM 0 HH TYR A 45 10.049 8.374 3.358 1.00100.00 H new ATOM 701 N PRO A 46 16.497 12.654 3.101 1.00100.00 N ATOM 702 CA PRO A 46 17.405 11.808 2.349 1.00100.00 C ATOM 703 C PRO A 46 18.550 11.351 3.194 1.00100.00 C ATOM 704 O PRO A 46 18.942 10.194 3.078 1.00100.00 O ATOM 705 CB PRO A 46 17.914 12.642 1.179 1.00100.00 C ATOM 706 CG PRO A 46 16.843 13.720 1.022 1.00100.00 C ATOM 707 CD PRO A 46 16.325 13.933 2.444 1.00100.00 C ATOM 0 HA PRO A 46 16.889 10.911 2.005 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.892 13.075 1.389 1.00100.00 H new ATOM 0 HB3 PRO A 46 18.018 12.044 0.274 1.00100.00 H new ATOM 0 HG2 PRO A 46 17.258 14.638 0.606 1.00100.00 H new ATOM 0 HG3 PRO A 46 16.047 13.398 0.351 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.884 14.717 2.954 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.278 14.238 2.441 1.00100.00 H new ATOM 715 N GLU A 47 19.071 12.249 4.059 1.00100.00 N ATOM 716 CA GLU A 47 20.167 11.965 4.938 1.00100.00 C ATOM 717 C GLU A 47 19.826 10.900 5.924 1.00100.00 C ATOM 718 O GLU A 47 20.663 10.034 6.176 1.00100.00 O ATOM 719 CB GLU A 47 20.742 13.219 5.617 1.00100.00 C ATOM 720 CG GLU A 47 21.572 14.098 4.678 1.00100.00 C ATOM 721 CD GLU A 47 20.731 14.946 3.729 1.00100.00 C ATOM 722 OE1 GLU A 47 19.490 14.948 3.882 1.00100.00 O ATOM 723 OE2 GLU A 47 21.356 15.600 2.867 1.00100.00 O1- ATOM 0 H GLU A 47 18.717 13.201 4.148 1.00100.00 H new ATOM 0 HA GLU A 47 20.967 11.579 4.306 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.922 13.810 6.024 1.00100.00 H new ATOM 0 HB3 GLU A 47 21.363 12.914 6.459 1.00100.00 H new ATOM 0 HG2 GLU A 47 22.205 14.755 5.275 1.00100.00 H new ATOM 0 HG3 GLU A 47 22.236 13.462 4.092 1.00100.00 H new ATOM 730 N GLU A 48 18.590 10.930 6.491 1.00100.00 N ATOM 731 CA GLU A 48 18.169 9.919 7.431 1.00100.00 C ATOM 732 C GLU A 48 18.124 8.570 6.773 1.00100.00 C ATOM 733 O GLU A 48 18.597 7.591 7.356 1.00100.00 O ATOM 734 CB GLU A 48 16.800 10.178 8.083 1.00100.00 C ATOM 735 CG GLU A 48 16.873 11.371 9.035 1.00100.00 C ATOM 736 CD GLU A 48 15.513 11.690 9.647 1.00100.00 C ATOM 737 OE1 GLU A 48 14.538 10.991 9.291 1.00100.00 O ATOM 738 OE2 GLU A 48 15.473 12.635 10.465 1.00100.00 O1- ATOM 0 H GLU A 48 17.891 11.647 6.299 1.00100.00 H new ATOM 0 HA GLU A 48 18.917 9.954 8.223 1.00100.00 H new ATOM 0 HB2 GLU A 48 16.054 10.367 7.311 1.00100.00 H new ATOM 0 HB3 GLU A 48 16.477 9.291 8.628 1.00100.00 H new ATOM 0 HG2 GLU A 48 17.589 11.159 9.829 1.00100.00 H new ATOM 0 HG3 GLU A 48 17.243 12.244 8.497 1.00100.00 H new ATOM 745 N LEU A 49 17.567 8.502 5.536 1.00100.00 N ATOM 746 CA LEU A 49 17.491 7.257 4.813 1.00100.00 C ATOM 747 C LEU A 49 18.831 6.706 4.403 1.00100.00 C ATOM 748 O LEU A 49 19.044 5.497 4.500 1.00100.00 O ATOM 749 CB LEU A 49 16.549 7.273 3.599 1.00100.00 C ATOM 750 CG LEU A 49 15.106 7.598 3.988 1.00100.00 C ATOM 751 CD1 LEU A 49 14.277 7.695 2.707 1.00100.00 C ATOM 752 CD2 LEU A 49 14.518 6.509 4.887 1.00100.00 C ATOM 0 H LEU A 49 17.173 9.303 5.042 1.00100.00 H new ATOM 0 HA LEU A 49 17.056 6.586 5.554 1.00100.00 H new ATOM 0 HB2 LEU A 49 16.903 8.009 2.877 1.00100.00 H new ATOM 0 HB3 LEU A 49 16.580 6.302 3.105 1.00100.00 H new ATOM 0 HG LEU A 49 15.088 8.538 4.539 1.00100.00 H new ATOM 0 HD11 LEU A 49 13.242 7.926 2.960 1.00100.00 H new ATOM 0 HD12 LEU A 49 14.680 8.483 2.071 1.00100.00 H new ATOM 0 HD13 LEU A 49 14.317 6.744 2.175 1.00100.00 H new ATOM 0 HD21 LEU A 49 13.492 6.767 5.147 1.00100.00 H new ATOM 0 HD22 LEU A 49 14.530 5.556 4.359 1.00100.00 H new ATOM 0 HD23 LEU A 49 15.113 6.427 5.796 1.00100.00 H new ATOM 764 N LEU A 50 19.766 7.586 3.958 1.00100.00 N ATOM 765 CA LEU A 50 21.089 7.192 3.526 1.00100.00 C ATOM 766 C LEU A 50 21.920 6.689 4.669 1.00100.00 C ATOM 767 O LEU A 50 22.031 7.332 5.714 1.00100.00 O ATOM 768 CB LEU A 50 21.908 8.334 2.878 1.00100.00 C ATOM 769 CG LEU A 50 21.335 8.741 1.520 1.00100.00 C ATOM 770 CD1 LEU A 50 22.002 10.038 1.069 1.00100.00 C ATOM 771 CD2 LEU A 50 21.597 7.655 0.475 1.00100.00 C ATOM 0 H LEU A 50 19.600 8.590 3.897 1.00100.00 H new ATOM 0 HA LEU A 50 20.895 6.415 2.787 1.00100.00 H new ATOM 0 HB2 LEU A 50 21.917 9.198 3.543 1.00100.00 H new ATOM 0 HB3 LEU A 50 22.943 8.015 2.755 1.00100.00 H new ATOM 0 HG LEU A 50 20.258 8.880 1.619 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.600 10.336 0.101 1.00100.00 H new ATOM 0 HD12 LEU A 50 21.806 10.822 1.801 1.00100.00 H new ATOM 0 HD13 LEU A 50 23.078 9.883 0.983 1.00100.00 H new ATOM 0 HD21 LEU A 50 21.181 7.965 -0.484 1.00100.00 H new ATOM 0 HD22 LEU A 50 22.671 7.501 0.372 1.00100.00 H new ATOM 0 HD23 LEU A 50 21.126 6.724 0.791 1.00100.00 H new ATOM 783 N THR A 51 22.503 5.485 4.464 1.00100.00 N ATOM 784 CA THR A 51 23.352 4.810 5.416 1.00100.00 C ATOM 785 C THR A 51 24.633 5.593 5.611 1.00100.00 C ATOM 786 O THR A 51 25.073 5.797 6.746 1.00100.00 O ATOM 787 CB THR A 51 23.662 3.397 4.957 1.00100.00 C ATOM 788 OG1 THR A 51 22.457 2.683 4.791 1.00100.00 O ATOM 789 CG2 THR A 51 24.530 2.678 5.989 1.00100.00 C ATOM 0 H THR A 51 22.379 4.959 3.599 1.00100.00 H new ATOM 0 HA THR A 51 22.824 4.748 6.368 1.00100.00 H new ATOM 0 HB THR A 51 24.202 3.447 4.011 1.00100.00 H new ATOM 0 HG1 THR A 51 22.656 1.771 4.493 1.00100.00 H new ATOM 0 HG21 THR A 51 24.743 1.666 5.644 1.00100.00 H new ATOM 0 HG22 THR A 51 25.466 3.221 6.119 1.00100.00 H new ATOM 0 HG23 THR A 51 24.001 2.633 6.941 1.00100.00 H new ATOM 797 N ASP A 52 25.232 6.073 4.495 1.00100.00 N ATOM 798 CA ASP A 52 26.452 6.826 4.546 1.00100.00 C ATOM 799 C ASP A 52 26.160 8.154 3.909 1.00100.00 C ATOM 800 O ASP A 52 25.535 8.229 2.848 1.00100.00 O ATOM 801 CB ASP A 52 27.633 6.132 3.830 1.00100.00 C ATOM 802 CG ASP A 52 28.899 6.970 3.950 1.00100.00 C ATOM 803 OD1 ASP A 52 29.412 7.063 5.086 1.00100.00 O ATOM 804 OD2 ASP A 52 29.327 7.508 2.905 1.00100.00 O1- ATOM 0 H ASP A 52 24.865 5.936 3.553 1.00100.00 H new ATOM 0 HA ASP A 52 26.768 6.927 5.584 1.00100.00 H new ATOM 0 HB2 ASP A 52 27.800 5.146 4.264 1.00100.00 H new ATOM 0 HB3 ASP A 52 27.389 5.980 2.779 1.00100.00 H new ATOM 809 N GLY A 53 26.601 9.231 4.594 1.00100.00 N ATOM 810 CA GLY A 53 26.393 10.582 4.158 1.00100.00 C ATOM 811 C GLY A 53 27.562 11.262 3.514 1.00100.00 C ATOM 812 O GLY A 53 27.500 12.481 3.365 1.00100.00 O ATOM 0 H GLY A 53 27.115 9.160 5.472 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.562 10.589 3.452 1.00100.00 H new ATOM 0 HA3 GLY A 53 26.085 11.175 5.019 1.00100.00 H new ATOM 816 N GLU A 54 28.636 10.531 3.115 1.00100.00 N ATOM 817 CA GLU A 54 29.811 11.137 2.521 1.00100.00 C ATOM 818 C GLU A 54 29.521 11.875 1.236 1.00100.00 C ATOM 819 O GLU A 54 30.036 12.977 1.042 1.00100.00 O ATOM 820 CB GLU A 54 30.959 10.131 2.267 1.00100.00 C ATOM 821 CG GLU A 54 32.207 10.845 1.746 1.00100.00 C ATOM 822 CD GLU A 54 33.355 9.872 1.502 1.00100.00 C ATOM 823 OE1 GLU A 54 33.180 8.677 1.825 1.00100.00 O ATOM 824 OE2 GLU A 54 34.393 10.347 0.993 1.00100.00 O1- ATOM 0 H GLU A 54 28.692 9.516 3.204 1.00100.00 H new ATOM 0 HA GLU A 54 30.135 11.857 3.273 1.00100.00 H new ATOM 0 HB2 GLU A 54 31.196 9.603 3.191 1.00100.00 H new ATOM 0 HB3 GLU A 54 30.637 9.381 1.545 1.00100.00 H new ATOM 0 HG2 GLU A 54 31.968 11.365 0.818 1.00100.00 H new ATOM 0 HG3 GLU A 54 32.519 11.603 2.465 1.00100.00 H new ATOM 831 N ASP A 55 28.712 11.281 0.328 1.00100.00 N ATOM 832 CA ASP A 55 28.370 11.929 -0.917 1.00100.00 C ATOM 833 C ASP A 55 27.556 13.174 -0.681 1.00100.00 C ATOM 834 O ASP A 55 27.867 14.232 -1.236 1.00100.00 O ATOM 835 CB ASP A 55 27.563 11.011 -1.866 1.00100.00 C ATOM 836 CG ASP A 55 28.316 9.717 -2.150 1.00100.00 C ATOM 837 OD1 ASP A 55 29.545 9.808 -2.362 1.00100.00 O ATOM 838 OD2 ASP A 55 27.648 8.660 -2.148 1.00100.00 O1- ATOM 0 H ASP A 55 28.296 10.358 0.452 1.00100.00 H new ATOM 0 HA ASP A 55 29.323 12.177 -1.385 1.00100.00 H new ATOM 0 HB2 ASP A 55 26.596 10.782 -1.419 1.00100.00 H new ATOM 0 HB3 ASP A 55 27.366 11.534 -2.802 1.00100.00 H new ATOM 843 N ASP A 56 26.515 13.068 0.183 1.00100.00 N ATOM 844 CA ASP A 56 25.664 14.185 0.490 1.00100.00 C ATOM 845 C ASP A 56 26.134 14.948 1.698 1.00100.00 C ATOM 846 O ASP A 56 25.433 15.028 2.711 1.00100.00 O ATOM 847 CB ASP A 56 24.156 13.809 0.607 1.00100.00 C ATOM 848 CG ASP A 56 23.602 13.260 -0.704 1.00100.00 C ATOM 849 OD1 ASP A 56 24.234 13.518 -1.751 1.00100.00 O1- ATOM 850 OD2 ASP A 56 22.545 12.597 -0.635 1.00100.00 O ATOM 0 H ASP A 56 26.266 12.206 0.668 1.00100.00 H new ATOM 0 HA ASP A 56 25.746 14.848 -0.372 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.027 13.066 1.394 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.585 14.689 0.902 1.00100.00 H new ATOM 855 N VAL A 57 27.358 15.516 1.625 1.00100.00 N ATOM 856 CA VAL A 57 27.871 16.304 2.714 1.00100.00 C ATOM 857 C VAL A 57 28.668 17.425 2.096 1.00100.00 C ATOM 858 O VAL A 57 29.145 17.339 0.960 1.00100.00 O ATOM 859 CB VAL A 57 28.689 15.531 3.766 1.00100.00 C ATOM 860 CG1 VAL A 57 30.101 15.239 3.265 1.00100.00 C ATOM 861 CG2 VAL A 57 28.785 16.309 5.078 1.00100.00 C ATOM 0 H VAL A 57 27.985 15.432 0.825 1.00100.00 H new ATOM 0 HA VAL A 57 27.026 16.672 3.296 1.00100.00 H new ATOM 0 HB VAL A 57 28.165 14.591 3.941 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.653 14.693 4.030 1.00100.00 H new ATOM 0 HG12 VAL A 57 30.048 14.638 2.357 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.612 16.177 3.050 1.00100.00 H new ATOM 0 HG21 VAL A 57 29.368 15.736 5.799 1.00100.00 H new ATOM 0 HG22 VAL A 57 29.271 17.268 4.898 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.784 16.479 5.474 1.00100.00 H new ATOM 871 N PHE A 58 28.778 18.526 2.864 1.00100.00 N ATOM 872 CA PHE A 58 29.500 19.724 2.524 1.00100.00 C ATOM 873 C PHE A 58 30.972 19.377 2.641 1.00100.00 C ATOM 874 O PHE A 58 31.348 18.503 3.424 1.00100.00 O ATOM 875 CB PHE A 58 29.237 20.845 3.556 1.00100.00 C ATOM 876 CG PHE A 58 27.773 21.189 3.688 1.00100.00 C ATOM 877 CD1 PHE A 58 27.183 22.096 2.799 1.00100.00 C ATOM 878 CD2 PHE A 58 27.002 20.589 4.693 1.00100.00 C ATOM 879 CE1 PHE A 58 25.821 22.406 2.915 1.00100.00 C ATOM 880 CE2 PHE A 58 25.641 20.899 4.808 1.00100.00 C ATOM 881 CZ PHE A 58 25.051 21.808 3.921 1.00100.00 C ATOM 0 H PHE A 58 28.336 18.587 3.781 1.00100.00 H new ATOM 0 HA PHE A 58 29.198 20.063 1.533 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.621 20.535 4.528 1.00100.00 H new ATOM 0 HB3 PHE A 58 29.790 21.738 3.264 1.00100.00 H new ATOM 0 HD1 PHE A 58 27.777 22.557 2.024 1.00100.00 H new ATOM 0 HD2 PHE A 58 27.457 19.889 5.378 1.00100.00 H new ATOM 0 HE1 PHE A 58 25.366 23.105 2.229 1.00100.00 H new ATOM 0 HE2 PHE A 58 25.046 20.437 5.582 1.00100.00 H new ATOM 0 HZ PHE A 58 24.002 22.048 4.013 1.00100.00 H new ATOM 891 N ASP A 59 31.843 20.064 1.864 1.00100.00 N ATOM 892 CA ASP A 59 33.269 19.818 1.892 1.00100.00 C ATOM 893 C ASP A 59 33.955 20.066 3.221 1.00100.00 C ATOM 894 O ASP A 59 34.758 19.209 3.596 1.00100.00 O ATOM 895 CB ASP A 59 34.070 20.544 0.776 1.00100.00 C ATOM 896 CG ASP A 59 33.500 20.220 -0.599 1.00100.00 C ATOM 897 OD1 ASP A 59 33.324 19.013 -0.872 1.00100.00 O ATOM 898 OD2 ASP A 59 33.247 21.187 -1.351 1.00100.00 O1- ATOM 0 H ASP A 59 31.560 20.795 1.211 1.00100.00 H new ATOM 0 HA ASP A 59 33.292 18.744 1.706 1.00100.00 H new ATOM 0 HB2 ASP A 59 34.040 21.621 0.942 1.00100.00 H new ATOM 0 HB3 ASP A 59 35.117 20.244 0.820 1.00100.00 H new ATOM 903 N PRO A 60 33.688 21.177 3.989 1.00100.00 N ATOM 904 CA PRO A 60 34.341 21.419 5.255 1.00100.00 C ATOM 905 C PRO A 60 34.106 20.389 6.318 1.00100.00 C ATOM 906 O PRO A 60 35.008 20.223 7.140 1.00100.00 O ATOM 907 CB PRO A 60 33.927 22.821 5.703 1.00100.00 C ATOM 908 CG PRO A 60 32.597 23.024 4.980 1.00100.00 C ATOM 909 CD PRO A 60 32.785 22.263 3.668 1.00100.00 C ATOM 0 HA PRO A 60 35.417 21.343 5.101 1.00100.00 H new ATOM 0 HB2 PRO A 60 33.813 22.883 6.785 1.00100.00 H new ATOM 0 HB3 PRO A 60 34.663 23.572 5.416 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.762 22.628 5.558 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.392 24.080 4.806 1.00100.00 H new ATOM 0 HD2 PRO A 60 31.834 21.887 3.291 1.00100.00 H new ATOM 0 HD3 PRO A 60 33.203 22.908 2.894 1.00100.00 H new ATOM 917 N ASP A 61 32.935 19.708 6.336 1.00100.00 N ATOM 918 CA ASP A 61 32.681 18.728 7.357 1.00100.00 C ATOM 919 C ASP A 61 32.609 17.358 6.781 1.00100.00 C ATOM 920 O ASP A 61 31.859 17.097 5.840 1.00100.00 O ATOM 921 CB ASP A 61 31.385 18.977 8.163 1.00100.00 C ATOM 922 CG ASP A 61 31.417 20.349 8.821 1.00100.00 C ATOM 923 OD1 ASP A 61 32.371 20.586 9.593 1.00100.00 O ATOM 924 OD2 ASP A 61 30.492 21.138 8.536 1.00100.00 O1- ATOM 0 H ASP A 61 32.181 19.832 5.660 1.00100.00 H new ATOM 0 HA ASP A 61 33.524 18.821 8.041 1.00100.00 H new ATOM 0 HB2 ASP A 61 30.521 18.905 7.503 1.00100.00 H new ATOM 0 HB3 ASP A 61 31.270 18.205 8.924 1.00100.00 H new ATOM 929 N LEU A 62 33.426 16.447 7.351 1.00100.00 N ATOM 930 CA LEU A 62 33.458 15.084 6.911 1.00100.00 C ATOM 931 C LEU A 62 32.934 14.220 8.012 1.00100.00 C ATOM 932 O LEU A 62 33.434 14.224 9.142 1.00100.00 O ATOM 933 CB LEU A 62 34.853 14.587 6.473 1.00100.00 C ATOM 934 CG LEU A 62 35.416 15.436 5.330 1.00100.00 C ATOM 935 CD1 LEU A 62 36.814 14.928 4.984 1.00100.00 C ATOM 936 CD2 LEU A 62 34.532 15.349 4.084 1.00100.00 C ATOM 0 H LEU A 62 34.065 16.657 8.118 1.00100.00 H new ATOM 0 HA LEU A 62 32.835 15.024 6.018 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.535 14.619 7.322 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.787 13.546 6.157 1.00100.00 H new ATOM 0 HG LEU A 62 35.449 16.476 5.654 1.00100.00 H new ATOM 0 HD11 LEU A 62 37.227 15.525 4.171 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.459 15.012 5.859 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.756 13.884 4.675 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.959 15.963 3.291 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.475 14.313 3.750 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.531 15.709 4.322 1.00100.00 H new ATOM 948 N ASP A 63 31.886 13.448 7.653 1.00100.00 N ATOM 949 CA ASP A 63 31.185 12.534 8.519 1.00100.00 C ATOM 950 C ASP A 63 32.076 11.438 9.013 1.00100.00 C ATOM 951 O ASP A 63 31.989 11.059 10.180 1.00100.00 O ATOM 952 CB ASP A 63 29.968 11.872 7.833 1.00100.00 C ATOM 953 CG ASP A 63 28.801 12.834 7.631 1.00100.00 C ATOM 954 OD1 ASP A 63 28.830 13.923 8.245 1.00100.00 O ATOM 955 OD2 ASP A 63 27.886 12.455 6.868 1.00100.00 O1- ATOM 0 H ASP A 63 31.505 13.461 6.707 1.00100.00 H new ATOM 0 HA ASP A 63 30.842 13.148 9.352 1.00100.00 H new ATOM 0 HB2 ASP A 63 30.275 11.474 6.866 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.635 11.026 8.434 1.00100.00 H new ATOM 960 N MET A 64 32.958 10.908 8.131 1.00100.00 N ATOM 961 CA MET A 64 33.878 9.845 8.463 1.00100.00 C ATOM 962 C MET A 64 34.833 10.277 9.547 1.00100.00 C ATOM 963 O MET A 64 35.044 9.550 10.520 1.00100.00 O ATOM 964 CB MET A 64 34.778 9.455 7.278 1.00100.00 C ATOM 965 CG MET A 64 33.929 8.933 6.121 1.00100.00 C ATOM 966 SD MET A 64 34.898 8.427 4.679 1.00100.00 S ATOM 967 CE MET A 64 35.580 10.035 4.204 1.00100.00 C ATOM 0 H MET A 64 33.034 11.225 7.164 1.00100.00 H new ATOM 0 HA MET A 64 33.247 9.010 8.768 1.00100.00 H new ATOM 0 HB2 MET A 64 35.358 10.319 6.953 1.00100.00 H new ATOM 0 HB3 MET A 64 35.491 8.691 7.589 1.00100.00 H new ATOM 0 HG2 MET A 64 33.340 8.084 6.468 1.00100.00 H new ATOM 0 HG3 MET A 64 33.224 9.708 5.820 1.00100.00 H new ATOM 0 HE1 MET A 64 35.935 9.990 3.175 1.00100.00 H new ATOM 0 HE2 MET A 64 34.806 10.798 4.287 1.00100.00 H new ATOM 0 HE3 MET A 64 36.410 10.287 4.864 1.00100.00 H new ATOM 977 N GLU A 65 35.370 11.512 9.414 1.00100.00 N ATOM 978 CA GLU A 65 36.309 12.093 10.331 1.00100.00 C ATOM 979 C GLU A 65 35.779 12.346 11.704 1.00100.00 C ATOM 980 O GLU A 65 36.466 12.035 12.680 1.00100.00 O ATOM 981 CB GLU A 65 36.864 13.447 9.835 1.00100.00 C ATOM 982 CG GLU A 65 37.584 13.267 8.498 1.00100.00 C ATOM 983 CD GLU A 65 38.756 12.302 8.630 1.00100.00 C ATOM 984 OE1 GLU A 65 39.732 12.684 9.309 1.00100.00 O ATOM 985 OE2 GLU A 65 38.649 11.199 8.053 1.00100.00 O1- ATOM 0 H GLU A 65 35.139 12.129 8.635 1.00100.00 H new ATOM 0 HA GLU A 65 37.084 11.328 10.379 1.00100.00 H new ATOM 0 HB2 GLU A 65 36.050 14.163 9.724 1.00100.00 H new ATOM 0 HB3 GLU A 65 37.552 13.859 10.574 1.00100.00 H new ATOM 0 HG2 GLU A 65 36.883 12.893 7.752 1.00100.00 H new ATOM 0 HG3 GLU A 65 37.943 14.233 8.142 1.00100.00 H new ATOM 992 N VAL A 66 34.536 12.881 11.811 1.00100.00 N ATOM 993 CA VAL A 66 34.010 13.209 13.110 1.00100.00 C ATOM 994 C VAL A 66 32.927 12.227 13.445 1.00100.00 C ATOM 995 O VAL A 66 31.950 12.071 12.714 1.00100.00 O ATOM 996 CB VAL A 66 33.463 14.637 13.174 1.00100.00 C ATOM 997 CG1 VAL A 66 33.025 14.969 14.599 1.00100.00 C ATOM 998 CG2 VAL A 66 34.543 15.627 12.740 1.00100.00 C ATOM 0 H VAL A 66 33.916 13.080 11.026 1.00100.00 H new ATOM 0 HA VAL A 66 34.822 13.152 13.835 1.00100.00 H new ATOM 0 HB VAL A 66 32.606 14.712 12.505 1.00100.00 H new ATOM 0 HG11 VAL A 66 32.638 15.987 14.633 1.00100.00 H new ATOM 0 HG12 VAL A 66 32.246 14.274 14.911 1.00100.00 H new ATOM 0 HG13 VAL A 66 33.879 14.883 15.271 1.00100.00 H new ATOM 0 HG21 VAL A 66 34.147 16.641 12.788 1.00100.00 H new ATOM 0 HG22 VAL A 66 35.403 15.541 13.404 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.850 15.405 11.718 1.00100.00 H new ATOM 1008 N VAL A 67 33.114 11.537 14.591 1.00100.00 N ATOM 1009 CA VAL A 67 32.206 10.548 15.122 1.00100.00 C ATOM 1010 C VAL A 67 30.911 11.242 15.517 1.00100.00 C ATOM 1011 O VAL A 67 29.823 10.722 15.268 1.00100.00 O ATOM 1012 CB VAL A 67 32.823 9.820 16.312 1.00100.00 C ATOM 1013 CG1 VAL A 67 31.836 8.797 16.873 1.00100.00 C ATOM 1014 CG2 VAL A 67 34.099 9.100 15.877 1.00100.00 C ATOM 0 H VAL A 67 33.937 11.673 15.178 1.00100.00 H new ATOM 0 HA VAL A 67 32.000 9.796 14.361 1.00100.00 H new ATOM 0 HB VAL A 67 33.061 10.553 17.083 1.00100.00 H new ATOM 0 HG11 VAL A 67 32.287 8.284 17.722 1.00100.00 H new ATOM 0 HG12 VAL A 67 30.929 9.307 17.198 1.00100.00 H new ATOM 0 HG13 VAL A 67 31.587 8.070 16.100 1.00100.00 H new ATOM 0 HG21 VAL A 67 34.534 8.582 16.732 1.00100.00 H new ATOM 0 HG22 VAL A 67 33.861 8.376 15.097 1.00100.00 H new ATOM 0 HG23 VAL A 67 34.813 9.827 15.491 1.00100.00 H new ATOM 1024 N PHE A 68 31.024 12.441 16.131 1.00100.00 N ATOM 1025 CA PHE A 68 29.899 13.220 16.575 1.00100.00 C ATOM 1026 C PHE A 68 29.183 13.835 15.412 1.00100.00 C ATOM 1027 O PHE A 68 29.800 14.248 14.429 1.00100.00 O ATOM 1028 CB PHE A 68 30.290 14.335 17.566 1.00100.00 C ATOM 1029 CG PHE A 68 30.951 13.795 18.810 1.00100.00 C ATOM 1030 CD1 PHE A 68 32.340 13.614 18.842 1.00100.00 C ATOM 1031 CD2 PHE A 68 30.173 13.450 19.924 1.00100.00 C ATOM 1032 CE1 PHE A 68 32.954 13.094 19.989 1.00100.00 C ATOM 1033 CE2 PHE A 68 30.787 12.932 21.072 1.00100.00 C ATOM 1034 CZ PHE A 68 32.177 12.753 21.105 1.00100.00 C ATOM 0 H PHE A 68 31.924 12.881 16.324 1.00100.00 H new ATOM 0 HA PHE A 68 29.243 12.523 17.096 1.00100.00 H new ATOM 0 HB2 PHE A 68 30.966 15.034 17.073 1.00100.00 H new ATOM 0 HB3 PHE A 68 29.399 14.897 17.846 1.00100.00 H new ATOM 0 HD1 PHE A 68 32.938 13.876 17.982 1.00100.00 H new ATOM 0 HD2 PHE A 68 29.102 13.583 19.897 1.00100.00 H new ATOM 0 HE1 PHE A 68 34.025 12.956 20.013 1.00100.00 H new ATOM 0 HE2 PHE A 68 30.189 12.670 21.932 1.00100.00 H new ATOM 0 HZ PHE A 68 32.649 12.353 21.990 1.00100.00 H new ATOM 1044 N GLU A 69 27.836 13.887 15.527 1.00100.00 N ATOM 1045 CA GLU A 69 26.930 14.425 14.540 1.00100.00 C ATOM 1046 C GLU A 69 27.097 13.828 13.164 1.00100.00 C ATOM 1047 O GLU A 69 27.072 14.537 12.152 1.00100.00 O ATOM 1048 CB GLU A 69 26.919 15.973 14.453 1.00100.00 C ATOM 1049 CG GLU A 69 26.585 16.584 15.812 1.00100.00 C ATOM 1050 CD GLU A 69 26.565 18.104 15.724 1.00100.00 C ATOM 1051 OE1 GLU A 69 27.664 18.693 15.809 1.00100.00 O ATOM 1052 OE2 GLU A 69 25.450 18.648 15.566 1.00100.00 O1- ATOM 0 H GLU A 69 27.351 13.535 16.352 1.00100.00 H new ATOM 0 HA GLU A 69 25.955 14.118 14.919 1.00100.00 H new ATOM 0 HB2 GLU A 69 27.892 16.331 14.116 1.00100.00 H new ATOM 0 HB3 GLU A 69 26.187 16.296 13.713 1.00100.00 H new ATOM 0 HG2 GLU A 69 25.615 16.221 16.152 1.00100.00 H new ATOM 0 HG3 GLU A 69 27.321 16.266 16.551 1.00100.00 H new ATOM 1059 N THR A 70 27.281 12.486 13.103 1.00100.00 N ATOM 1060 CA THR A 70 27.417 11.801 11.840 1.00100.00 C ATOM 1061 C THR A 70 26.014 11.740 11.302 1.00100.00 C ATOM 1062 O THR A 70 25.074 11.393 12.027 1.00100.00 O ATOM 1063 CB THR A 70 27.988 10.393 11.937 1.00100.00 C ATOM 1064 OG1 THR A 70 29.323 10.470 12.388 1.00100.00 O ATOM 1065 CG2 THR A 70 27.947 9.693 10.581 1.00100.00 C ATOM 0 H THR A 70 27.335 11.879 13.921 1.00100.00 H new ATOM 0 HA THR A 70 28.126 12.335 11.208 1.00100.00 H new ATOM 0 HB THR A 70 27.385 9.816 12.638 1.00100.00 H new ATOM 0 HG1 THR A 70 29.334 10.568 13.363 1.00100.00 H new ATOM 0 HG21 THR A 70 28.360 8.689 10.677 1.00100.00 H new ATOM 0 HG22 THR A 70 26.915 9.629 10.236 1.00100.00 H new ATOM 0 HG23 THR A 70 28.536 10.260 9.861 1.00100.00 H new ATOM 1073 N GLN A 71 25.861 12.122 10.015 1.00100.00 N ATOM 1074 CA GLN A 71 24.575 12.115 9.370 1.00100.00 C ATOM 1075 C GLN A 71 24.281 10.665 8.957 1.00100.00 C ATOM 1076 O GLN A 71 23.259 10.117 9.445 1.00100.00 O ATOM 1077 CB GLN A 71 24.487 12.963 8.079 1.00100.00 C ATOM 1078 CG GLN A 71 25.049 14.375 8.219 1.00100.00 C ATOM 1079 CD GLN A 71 25.073 15.057 6.853 1.00100.00 C ATOM 1080 OE1 GLN A 71 24.315 15.992 6.607 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.937 14.576 5.954 1.00100.00 N ATOM 1082 OXT GLN A 71 25.082 10.127 8.162 1.00100.00 O1- ATOM 0 H GLN A 71 26.628 12.436 9.420 1.00100.00 H new ATOM 0 HA GLN A 71 23.871 12.541 10.084 1.00100.00 H new ATOM 0 HB2 GLN A 71 25.023 12.448 7.282 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.444 13.028 7.771 1.00100.00 H new ATOM 0 HG2 GLN A 71 24.439 14.952 8.914 1.00100.00 H new ATOM 0 HG3 GLN A 71 26.056 14.337 8.635 1.00100.00 H new ATOM 0 HE21 GLN A 71 26.549 13.798 6.200 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.985 14.987 5.022 1.00100.00 H new