USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 ALA N :NH3+ 176:sc= 0.325 (180deg=0.319) USER MOD Single : A 2 THR OG1 : rot 146:sc= 0.509 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.255 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0.191 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.03 K(o=1,f=-7.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00195 K(o=-0.002,f=-1.5) USER MOD Single : A 40 ASN : amide:sc= 0.1 K(o=0.1,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.020 -1.168 -8.783 1.00 0.00 N ATOM 2 CA ALA A 1 2.630 -1.077 -7.420 1.00 25.00 C ATOM 3 C ALA A 1 2.432 -2.393 -6.684 1.00 25.00 C ATOM 4 O ALA A 1 1.968 -3.341 -7.297 1.00 25.00 O ATOM 5 CB ALA A 1 2.006 0.114 -6.627 1.00 25.00 C ATOM 0 H1 ALA A 1 2.096 -0.247 -9.260 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.522 -1.889 -9.340 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.018 -1.432 -8.698 1.00 0.00 H new ATOM 0 HA ALA A 1 3.700 -0.891 -7.512 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.459 0.169 -5.637 1.00 25.00 H new ATOM 0 HB2 ALA A 1 2.191 1.045 -7.163 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.931 -0.039 -6.527 1.00 25.00 H new ATOM 13 N THR A 2 2.759 -2.461 -5.398 1.00 25.00 N ATOM 14 CA THR A 2 2.600 -3.698 -4.626 1.00 25.00 C ATOM 15 C THR A 2 1.563 -3.538 -3.516 1.00 25.00 C ATOM 16 O THR A 2 1.242 -2.420 -3.104 1.00 25.00 O ATOM 17 CB THR A 2 3.945 -4.170 -3.999 1.00 25.00 C ATOM 18 OG1 THR A 2 3.727 -5.405 -3.324 1.00 25.00 O ATOM 19 CG2 THR A 2 4.484 -3.163 -2.981 1.00 25.00 C ATOM 0 H THR A 2 3.136 -1.677 -4.865 1.00 25.00 H new ATOM 0 HA THR A 2 2.256 -4.454 -5.332 1.00 25.00 H new ATOM 0 HB THR A 2 4.672 -4.273 -4.805 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.528 -5.964 -3.398 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.423 -3.531 -2.568 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.654 -2.205 -3.472 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.759 -3.035 -2.177 1.00 25.00 H new ATOM 27 N CYS A 3 1.026 -4.665 -3.077 1.00 25.00 N ATOM 28 CA CYS A 3 0.050 -4.752 -1.998 1.00 25.00 C ATOM 29 C CYS A 3 0.727 -5.373 -0.759 1.00 25.00 C ATOM 30 O CYS A 3 0.081 -5.640 0.253 1.00 25.00 O ATOM 31 CB CYS A 3 -1.128 -5.614 -2.479 1.00 25.00 C ATOM 32 SG CYS A 3 -2.603 -5.584 -1.413 1.00 25.00 S ATOM 0 H CYS A 3 1.264 -5.574 -3.473 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.324 -3.765 -1.725 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.415 -5.283 -3.477 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.788 -6.645 -2.571 1.00 25.00 H new ATOM 37 N ASP A 4 2.021 -5.650 -0.881 1.00 25.00 N ATOM 38 CA ASP A 4 2.789 -6.316 0.176 1.00 25.00 C ATOM 39 C ASP A 4 3.111 -5.435 1.369 1.00 25.00 C ATOM 40 O ASP A 4 3.186 -4.213 1.265 1.00 25.00 O ATOM 41 CB ASP A 4 4.133 -6.796 -0.377 1.00 25.00 C ATOM 42 CG ASP A 4 3.984 -7.972 -1.300 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.277 -8.929 -0.916 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.544 -7.939 -2.416 1.00 25.00 O ATOM 0 H ASP A 4 2.569 -5.422 -1.710 1.00 25.00 H new ATOM 0 HA ASP A 4 2.148 -7.132 0.511 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.617 -5.978 -0.910 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.788 -7.068 0.451 1.00 25.00 H new ATOM 49 N LEU A 5 3.429 -6.094 2.477 1.00 25.00 N ATOM 50 CA LEU A 5 3.917 -5.433 3.687 1.00 25.00 C ATOM 51 C LEU A 5 5.411 -5.693 3.762 1.00 25.00 C ATOM 52 O LEU A 5 5.989 -6.045 4.782 1.00 25.00 O ATOM 53 CB LEU A 5 3.189 -5.988 4.925 1.00 25.00 C ATOM 54 CG LEU A 5 3.229 -7.526 5.081 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.515 -7.932 6.517 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.909 -8.155 4.626 1.00 25.00 C ATOM 0 H LEU A 5 3.356 -7.108 2.564 1.00 25.00 H new ATOM 0 HA LEU A 5 3.723 -4.361 3.658 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.627 -5.537 5.816 1.00 25.00 H new ATOM 0 HB3 LEU A 5 2.147 -5.670 4.886 1.00 25.00 H new ATOM 0 HG LEU A 5 4.038 -7.892 4.449 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.536 -9.019 6.590 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.480 -7.529 6.824 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.734 -7.539 7.168 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.961 -9.237 4.745 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.091 -7.763 5.231 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.733 -7.914 3.578 1.00 25.00 H new ATOM 68 N LEU A 6 6.016 -5.488 2.617 1.00 25.00 N ATOM 69 CA LEU A 6 7.440 -5.749 2.414 1.00 25.00 C ATOM 70 C LEU A 6 8.256 -4.596 2.971 1.00 25.00 C ATOM 71 O LEU A 6 9.346 -4.771 3.500 1.00 25.00 O ATOM 72 CB LEU A 6 7.729 -5.919 0.918 1.00 25.00 C ATOM 73 CG LEU A 6 9.171 -6.299 0.526 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.579 -7.656 1.105 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.281 -6.334 -0.998 1.00 25.00 C ATOM 0 H LEU A 6 5.540 -5.133 1.788 1.00 25.00 H new ATOM 0 HA LEU A 6 7.715 -6.666 2.935 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.058 -6.684 0.528 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.475 -4.986 0.415 1.00 25.00 H new ATOM 0 HG LEU A 6 9.846 -5.549 0.938 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.601 -7.887 0.806 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.519 -7.620 2.193 1.00 25.00 H new ATOM 0 HD13 LEU A 6 8.908 -8.428 0.729 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.298 -6.602 -1.283 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.586 -7.073 -1.396 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.038 -5.352 -1.403 1.00 25.00 H new ATOM 87 N SER A 7 7.695 -3.406 2.845 1.00 25.00 N ATOM 88 CA SER A 7 8.373 -2.178 3.257 1.00 25.00 C ATOM 89 C SER A 7 8.205 -1.836 4.723 1.00 25.00 C ATOM 90 O SER A 7 8.518 -0.732 5.159 1.00 25.00 O ATOM 91 CB SER A 7 7.820 -1.022 2.446 1.00 25.00 C ATOM 92 OG SER A 7 7.826 -1.330 1.060 1.00 25.00 O ATOM 0 H SER A 7 6.763 -3.258 2.458 1.00 25.00 H new ATOM 0 HA SER A 7 9.436 -2.346 3.086 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.803 -0.799 2.769 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.416 -0.127 2.627 1.00 25.00 H new ATOM 0 HG SER A 7 7.464 -0.572 0.555 1.00 25.00 H new ATOM 98 N GLY A 8 7.644 -2.769 5.463 1.00 25.00 N ATOM 99 CA GLY A 8 7.302 -2.532 6.843 1.00 25.00 C ATOM 100 C GLY A 8 5.801 -2.516 6.890 1.00 25.00 C ATOM 101 O GLY A 8 5.129 -3.450 6.471 1.00 25.00 O ATOM 0 H GLY A 8 7.415 -3.704 5.126 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.706 -3.313 7.487 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.715 -1.586 7.192 1.00 25.00 H new ATOM 105 N THR A 9 5.283 -1.429 7.420 1.00 25.00 N ATOM 106 CA THR A 9 3.868 -1.187 7.516 1.00 25.00 C ATOM 107 C THR A 9 3.098 -1.356 6.222 1.00 25.00 C ATOM 108 O THR A 9 3.635 -1.396 5.119 1.00 25.00 O ATOM 109 CB THR A 9 3.623 0.203 8.120 1.00 25.00 C ATOM 110 OG1 THR A 9 2.457 0.830 7.580 1.00 25.00 O ATOM 111 CG2 THR A 9 4.811 1.159 7.922 1.00 25.00 C ATOM 0 H THR A 9 5.851 -0.674 7.804 1.00 25.00 H new ATOM 0 HA THR A 9 3.476 -1.965 8.171 1.00 25.00 H new ATOM 0 HB THR A 9 3.485 0.020 9.186 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.338 1.711 7.993 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.579 2.125 8.370 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.698 0.741 8.399 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.000 1.289 6.856 1.00 25.00 H new ATOM 119 N GLY A 10 1.804 -1.506 6.423 1.00 25.00 N ATOM 120 CA GLY A 10 0.894 -1.843 5.336 1.00 25.00 C ATOM 121 C GLY A 10 0.352 -3.249 5.481 1.00 25.00 C ATOM 122 O GLY A 10 -0.218 -3.817 4.552 1.00 25.00 O ATOM 0 H GLY A 10 1.353 -1.400 7.332 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.067 -1.133 5.319 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.414 -1.749 4.383 1.00 25.00 H new ATOM 126 N VAL A 11 0.524 -3.812 6.674 1.00 25.00 N ATOM 127 CA VAL A 11 0.060 -5.160 6.992 1.00 25.00 C ATOM 128 C VAL A 11 -1.422 -5.291 6.695 1.00 25.00 C ATOM 129 O VAL A 11 -1.888 -6.271 6.115 1.00 25.00 O ATOM 130 CB VAL A 11 0.351 -5.476 8.468 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.033 -6.922 8.815 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.836 -5.215 8.799 1.00 25.00 C ATOM 0 H VAL A 11 0.991 -3.344 7.451 1.00 25.00 H new ATOM 0 HA VAL A 11 0.595 -5.878 6.370 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.262 -4.812 9.077 1.00 25.00 H new ATOM 0 HG11 VAL A 11 0.185 -7.114 9.866 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.097 -7.070 8.632 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.541 -7.610 8.194 1.00 25.00 H new ATOM 0 HG21 VAL A 11 2.021 -5.445 9.848 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.465 -5.848 8.173 1.00 25.00 H new ATOM 0 HG23 VAL A 11 2.072 -4.168 8.610 1.00 25.00 H new ATOM 142 N LYS A 12 -2.142 -4.228 6.990 1.00 25.00 N ATOM 143 CA LYS A 12 -3.499 -4.082 6.537 1.00 25.00 C ATOM 144 C LYS A 12 -3.386 -3.692 5.067 1.00 25.00 C ATOM 145 O LYS A 12 -3.008 -2.566 4.750 1.00 25.00 O ATOM 146 CB LYS A 12 -4.174 -2.983 7.338 1.00 25.00 C ATOM 147 CG LYS A 12 -4.497 -3.352 8.799 1.00 25.00 C ATOM 148 CD LYS A 12 -5.571 -4.447 8.915 1.00 25.00 C ATOM 149 CE LYS A 12 -5.946 -4.684 10.383 1.00 25.00 C ATOM 150 NZ LYS A 12 -6.981 -5.774 10.541 1.00 25.00 N ATOM 0 H LYS A 12 -1.799 -3.447 7.549 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.091 -4.989 6.662 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.531 -2.103 7.334 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.100 -2.703 6.836 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.586 -3.689 9.293 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.835 -2.461 9.328 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.457 -4.156 8.350 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.202 -5.373 8.474 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.051 -4.951 10.946 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.328 -3.758 10.812 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.203 -5.899 11.549 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.845 -5.509 10.026 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.608 -6.665 10.156 1.00 25.00 H new ATOM 164 N HIS A 13 -3.684 -4.633 4.179 1.00 25.00 N ATOM 165 CA HIS A 13 -3.490 -4.453 2.728 1.00 25.00 C ATOM 166 C HIS A 13 -4.304 -3.330 2.081 1.00 25.00 C ATOM 167 O HIS A 13 -4.093 -2.990 0.917 1.00 25.00 O ATOM 168 CB HIS A 13 -3.773 -5.774 2.008 1.00 25.00 C ATOM 169 CG HIS A 13 -2.662 -6.773 2.132 1.00 25.00 C ATOM 170 ND1 HIS A 13 -2.525 -7.884 1.292 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.598 -6.848 2.978 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.435 -8.555 1.648 1.00 25.00 C ATOM 173 NE2 HIS A 13 -0.872 -7.953 2.660 1.00 25.00 N ATOM 0 H HIS A 13 -4.067 -5.544 4.434 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.450 -4.145 2.617 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.688 -6.209 2.410 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -3.953 -5.572 0.952 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.157 -8.137 0.532 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.369 -6.148 3.768 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.072 -9.456 1.175 1.00 25.00 H new ATOM 182 N SER A 14 -5.148 -2.679 2.864 1.00 25.00 N ATOM 183 CA SER A 14 -5.855 -1.480 2.432 1.00 25.00 C ATOM 184 C SER A 14 -4.889 -0.350 2.103 1.00 25.00 C ATOM 185 O SER A 14 -5.231 0.612 1.425 1.00 25.00 O ATOM 186 CB SER A 14 -6.796 -1.037 3.545 1.00 25.00 C ATOM 187 OG SER A 14 -6.886 -2.060 4.530 1.00 25.00 O ATOM 0 H SER A 14 -5.364 -2.966 3.819 1.00 25.00 H new ATOM 0 HA SER A 14 -6.415 -1.715 1.527 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.432 -0.114 3.997 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.784 -0.824 3.136 1.00 25.00 H new ATOM 0 HG SER A 14 -7.490 -1.773 5.246 1.00 25.00 H new ATOM 193 N ALA A 15 -3.659 -0.514 2.554 1.00 25.00 N ATOM 194 CA ALA A 15 -2.583 0.408 2.292 1.00 25.00 C ATOM 195 C ALA A 15 -2.372 0.661 0.797 1.00 25.00 C ATOM 196 O ALA A 15 -2.075 1.776 0.389 1.00 25.00 O ATOM 197 CB ALA A 15 -1.297 -0.105 2.932 1.00 25.00 C ATOM 0 H ALA A 15 -3.380 -1.312 3.125 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.859 1.365 2.735 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.486 0.595 2.731 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.438 -0.198 4.009 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.046 -1.080 2.514 1.00 25.00 H new ATOM 203 N CYS A 16 -2.557 -0.364 -0.017 1.00 25.00 N ATOM 204 CA CYS A 16 -2.428 -0.214 -1.467 1.00 25.00 C ATOM 205 C CYS A 16 -3.462 0.747 -2.012 1.00 25.00 C ATOM 206 O CYS A 16 -3.165 1.642 -2.809 1.00 25.00 O ATOM 207 CB CYS A 16 -2.568 -1.580 -2.151 1.00 25.00 C ATOM 208 SG CYS A 16 -3.430 -1.542 -3.762 1.00 25.00 S ATOM 0 H CYS A 16 -2.796 -1.306 0.293 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.440 0.196 -1.679 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.574 -2.002 -2.296 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.105 -2.253 -1.482 1.00 25.00 H new ATOM 213 N ALA A 17 -4.676 0.578 -1.539 1.00 25.00 N ATOM 214 CA ALA A 17 -5.788 1.412 -1.970 1.00 25.00 C ATOM 215 C ALA A 17 -5.534 2.849 -1.557 1.00 25.00 C ATOM 216 O ALA A 17 -5.757 3.782 -2.322 1.00 25.00 O ATOM 217 CB ALA A 17 -7.111 0.897 -1.384 1.00 25.00 C ATOM 0 H ALA A 17 -4.925 -0.133 -0.851 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.868 1.367 -3.056 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.930 1.534 -1.718 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.285 -0.125 -1.722 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.058 0.915 -0.295 1.00 25.00 H new ATOM 223 N ALA A 18 -5.021 2.998 -0.351 1.00 25.00 N ATOM 224 CA ALA A 18 -4.704 4.309 0.197 1.00 25.00 C ATOM 225 C ALA A 18 -3.579 4.979 -0.579 1.00 25.00 C ATOM 226 O ALA A 18 -3.609 6.174 -0.824 1.00 25.00 O ATOM 227 CB ALA A 18 -4.340 4.185 1.682 1.00 25.00 C ATOM 0 H ALA A 18 -4.812 2.221 0.276 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.588 4.940 0.102 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.105 5.171 2.082 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.183 3.763 2.229 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.473 3.533 1.791 1.00 25.00 H new ATOM 233 N HIS A 19 -2.601 4.197 -0.998 1.00 25.00 N ATOM 234 CA HIS A 19 -1.480 4.714 -1.739 1.00 25.00 C ATOM 235 C HIS A 19 -1.946 5.328 -3.053 1.00 25.00 C ATOM 236 O HIS A 19 -1.402 6.321 -3.516 1.00 25.00 O ATOM 237 CB HIS A 19 -0.436 3.627 -1.996 1.00 25.00 C ATOM 238 CG HIS A 19 0.886 4.170 -2.444 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.831 4.715 -1.569 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.447 4.292 -3.677 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.877 5.127 -2.274 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.666 4.882 -3.540 1.00 25.00 N ATOM 0 H HIS A 19 -2.567 3.191 -0.832 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.011 5.492 -1.137 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.293 3.047 -1.084 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.815 2.941 -2.753 1.00 25.00 H new ATOM 0 HD2 HIS A 19 1.001 3.974 -4.608 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.763 5.591 -1.866 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.310 5.098 -4.301 1.00 25.00 H new ATOM 251 N CYS A 20 -2.979 4.738 -3.630 1.00 25.00 N ATOM 252 CA CYS A 20 -3.574 5.261 -4.850 1.00 25.00 C ATOM 253 C CYS A 20 -4.445 6.487 -4.557 1.00 25.00 C ATOM 254 O CYS A 20 -4.402 7.466 -5.292 1.00 25.00 O ATOM 255 CB CYS A 20 -4.418 4.182 -5.510 1.00 25.00 C ATOM 256 SG CYS A 20 -3.460 2.702 -5.971 1.00 25.00 S ATOM 0 H CYS A 20 -3.425 3.893 -3.272 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.770 5.564 -5.521 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.220 3.891 -4.831 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.890 4.594 -6.402 1.00 25.00 H new ATOM 261 N LEU A 21 -5.197 6.443 -3.462 1.00 25.00 N ATOM 262 CA LEU A 21 -6.050 7.568 -3.056 1.00 25.00 C ATOM 263 C LEU A 21 -5.214 8.833 -2.847 1.00 25.00 C ATOM 264 O LEU A 21 -5.634 9.925 -3.198 1.00 25.00 O ATOM 265 CB LEU A 21 -6.784 7.243 -1.745 1.00 25.00 C ATOM 266 CG LEU A 21 -8.024 6.339 -1.768 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.447 6.004 -0.336 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.187 7.005 -2.488 1.00 25.00 C ATOM 0 H LEU A 21 -5.237 5.640 -2.834 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.775 7.736 -3.852 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.060 6.784 -1.072 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.081 8.190 -1.295 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.761 5.428 -2.306 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.328 5.362 -0.357 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.633 5.487 0.172 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.682 6.924 0.199 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.048 6.336 -2.485 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.447 7.933 -1.979 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.901 7.223 -3.517 1.00 25.00 H new ATOM 280 N LEU A 22 -4.005 8.665 -2.326 1.00 25.00 N ATOM 281 CA LEU A 22 -3.087 9.788 -2.102 1.00 25.00 C ATOM 282 C LEU A 22 -2.653 10.480 -3.398 1.00 25.00 C ATOM 283 O LEU A 22 -2.236 11.628 -3.374 1.00 25.00 O ATOM 284 CB LEU A 22 -1.836 9.302 -1.358 1.00 25.00 C ATOM 285 CG LEU A 22 -2.007 8.985 0.137 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.761 8.260 0.649 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.239 10.255 0.959 1.00 25.00 C ATOM 0 H LEU A 22 -3.631 7.758 -2.047 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.635 10.518 -1.507 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.469 8.405 -1.857 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.062 10.063 -1.459 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.884 8.348 0.251 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.881 8.035 1.709 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.626 7.332 0.094 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.113 8.896 0.510 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.355 9.992 2.010 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.386 10.923 0.845 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.141 10.756 0.608 1.00 25.00 H new ATOM 299 N ARG A 23 -2.779 9.800 -4.531 1.00 25.00 N ATOM 300 CA ARG A 23 -2.451 10.408 -5.828 1.00 25.00 C ATOM 301 C ARG A 23 -3.656 11.130 -6.415 1.00 25.00 C ATOM 302 O ARG A 23 -3.608 11.601 -7.544 1.00 25.00 O ATOM 303 CB ARG A 23 -2.017 9.352 -6.842 1.00 25.00 C ATOM 304 CG ARG A 23 -0.868 8.464 -6.404 1.00 25.00 C ATOM 305 CD ARG A 23 -0.175 7.881 -7.632 1.00 25.00 C ATOM 306 NE ARG A 23 -1.149 7.292 -8.570 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.890 6.907 -9.813 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.306 6.992 -10.344 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.863 6.434 -10.537 1.00 25.00 N ATOM 0 H ARG A 23 -3.103 8.834 -4.585 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.638 11.110 -5.642 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.875 8.720 -7.073 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.733 9.855 -7.766 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.157 9.039 -5.811 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.238 7.661 -5.767 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.392 8.663 -8.137 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.540 7.119 -7.321 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.104 7.170 -8.234 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.081 7.366 -9.797 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.461 6.684 -11.304 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.803 6.365 -10.146 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.686 6.132 -11.495 1.00 25.00 H new ATOM 323 N GLY A 24 -4.761 11.137 -5.686 1.00 25.00 N ATOM 324 CA GLY A 24 -5.990 11.720 -6.193 1.00 25.00 C ATOM 325 C GLY A 24 -6.783 10.745 -7.041 1.00 25.00 C ATOM 326 O GLY A 24 -7.724 11.146 -7.725 1.00 25.00 O ATOM 0 H GLY A 24 -4.831 10.747 -4.746 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.604 12.053 -5.356 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.753 12.604 -6.785 1.00 25.00 H new ATOM 330 N ASN A 25 -6.426 9.466 -7.000 1.00 25.00 N ATOM 331 CA ASN A 25 -7.174 8.443 -7.737 1.00 25.00 C ATOM 332 C ASN A 25 -8.362 8.006 -6.891 1.00 25.00 C ATOM 333 O ASN A 25 -8.387 8.219 -5.689 1.00 25.00 O ATOM 334 CB ASN A 25 -6.315 7.201 -8.034 1.00 25.00 C ATOM 335 CG ASN A 25 -5.155 7.489 -8.949 1.00 25.00 C ATOM 336 OD1 ASN A 25 -4.029 7.082 -8.671 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.407 8.149 -10.044 1.00 25.00 N ATOM 0 H ASN A 25 -5.630 9.110 -6.470 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.490 8.877 -8.686 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.937 6.795 -7.095 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.943 6.432 -8.484 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.656 8.344 -10.706 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.355 8.470 -10.239 1.00 25.00 H new ATOM 344 N ARG A 26 -9.307 7.325 -7.522 1.00 25.00 N ATOM 345 CA ARG A 26 -10.486 6.770 -6.855 1.00 25.00 C ATOM 346 C ARG A 26 -10.125 5.706 -5.819 1.00 25.00 C ATOM 347 O ARG A 26 -10.934 5.367 -4.967 1.00 25.00 O ATOM 348 CB ARG A 26 -11.426 6.173 -7.905 1.00 25.00 C ATOM 349 CG ARG A 26 -12.590 7.079 -8.423 1.00 25.00 C ATOM 350 CD ARG A 26 -12.307 8.597 -8.458 1.00 25.00 C ATOM 351 NE ARG A 26 -11.197 8.974 -9.352 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.459 10.071 -9.225 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.674 10.952 -8.280 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.477 10.286 -10.045 1.00 25.00 N ATOM 0 H ARG A 26 -9.281 7.137 -8.524 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.978 7.583 -6.321 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.825 5.872 -8.763 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.864 5.266 -7.489 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.854 6.756 -9.430 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.464 6.908 -7.794 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.210 9.118 -8.775 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -12.080 8.938 -7.448 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.980 8.346 -10.126 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.429 10.807 -7.610 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.086 11.783 -8.214 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.274 9.614 -10.785 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.908 11.127 -9.950 1.00 25.00 H new ATOM 368 N GLY A 27 -8.915 5.167 -5.903 1.00 25.00 N ATOM 369 CA GLY A 27 -8.461 4.179 -4.939 1.00 25.00 C ATOM 370 C GLY A 27 -7.699 3.121 -5.692 1.00 25.00 C ATOM 371 O GLY A 27 -7.357 3.339 -6.845 1.00 25.00 O ATOM 0 H GLY A 27 -8.234 5.398 -6.627 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.826 4.644 -4.185 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.309 3.739 -4.414 1.00 25.00 H new ATOM 375 N GLY A 28 -7.452 1.977 -5.076 1.00 25.00 N ATOM 376 CA GLY A 28 -6.765 0.888 -5.755 1.00 25.00 C ATOM 377 C GLY A 28 -7.287 -0.439 -5.263 1.00 25.00 C ATOM 378 O GLY A 28 -8.044 -0.470 -4.293 1.00 25.00 O ATOM 0 H GLY A 28 -7.715 1.777 -4.111 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.913 0.969 -6.832 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.692 0.955 -5.575 1.00 25.00 H new ATOM 382 N TYR A 29 -6.928 -1.522 -5.935 1.00 25.00 N ATOM 383 CA TYR A 29 -7.311 -2.852 -5.525 1.00 25.00 C ATOM 384 C TYR A 29 -6.103 -3.755 -5.663 1.00 25.00 C ATOM 385 O TYR A 29 -5.148 -3.405 -6.356 1.00 25.00 O ATOM 386 CB TYR A 29 -8.512 -3.368 -6.325 1.00 25.00 C ATOM 387 CG TYR A 29 -8.287 -3.452 -7.821 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.551 -2.343 -8.655 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.829 -4.645 -8.417 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.370 -2.432 -10.063 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.649 -4.735 -9.822 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.926 -3.632 -10.630 1.00 25.00 C ATOM 393 OH TYR A 29 -7.760 -3.728 -11.987 1.00 25.00 O ATOM 0 H TYR A 29 -6.361 -1.496 -6.782 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.635 -2.839 -4.484 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.779 -4.358 -5.955 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.365 -2.716 -6.136 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.894 -1.417 -8.219 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.612 -5.502 -7.796 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.574 -1.578 -10.691 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.298 -5.656 -10.265 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.445 -4.628 -12.215 1.00 25.00 H new ATOM 403 N CYS A 30 -6.126 -4.894 -4.983 1.00 25.00 N ATOM 404 CA CYS A 30 -5.009 -5.827 -5.029 1.00 25.00 C ATOM 405 C CYS A 30 -5.360 -7.078 -5.819 1.00 25.00 C ATOM 406 O CYS A 30 -6.363 -7.731 -5.553 1.00 25.00 O ATOM 407 CB CYS A 30 -4.587 -6.233 -3.619 1.00 25.00 C ATOM 408 SG CYS A 30 -4.062 -4.822 -2.599 1.00 25.00 S ATOM 0 H CYS A 30 -6.904 -5.193 -4.395 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.185 -5.316 -5.526 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.419 -6.739 -3.129 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.770 -6.952 -3.683 1.00 25.00 H new ATOM 413 N ASN A 31 -4.495 -7.426 -6.754 1.00 25.00 N ATOM 414 CA ASN A 31 -4.617 -8.674 -7.501 1.00 25.00 C ATOM 415 C ASN A 31 -4.103 -9.794 -6.606 1.00 25.00 C ATOM 416 O ASN A 31 -3.332 -9.542 -5.677 1.00 25.00 O ATOM 417 CB ASN A 31 -3.772 -8.628 -8.782 1.00 25.00 C ATOM 418 CG ASN A 31 -4.334 -7.690 -9.817 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.502 -7.368 -9.804 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.505 -7.268 -10.731 1.00 25.00 N ATOM 0 H ASN A 31 -3.690 -6.858 -7.019 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.657 -8.834 -7.785 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.757 -8.320 -8.532 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.706 -9.631 -9.204 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.833 -6.645 -11.469 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.528 -7.561 -10.708 1.00 25.00 H new ATOM 427 N GLY A 32 -4.450 -11.032 -6.935 1.00 25.00 N ATOM 428 CA GLY A 32 -4.003 -12.187 -6.159 1.00 25.00 C ATOM 429 C GLY A 32 -2.509 -12.486 -6.190 1.00 25.00 C ATOM 430 O GLY A 32 -2.066 -13.445 -5.583 1.00 25.00 O ATOM 0 H GLY A 32 -5.040 -11.264 -7.734 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.300 -12.037 -5.121 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.535 -13.067 -6.519 1.00 25.00 H new ATOM 434 N ARG A 33 -1.728 -11.652 -6.870 1.00 25.00 N ATOM 435 CA ARG A 33 -0.287 -11.771 -6.908 1.00 25.00 C ATOM 436 C ARG A 33 0.377 -10.607 -6.173 1.00 25.00 C ATOM 437 O ARG A 33 1.511 -10.260 -6.456 1.00 25.00 O ATOM 438 CB ARG A 33 0.234 -11.886 -8.346 1.00 25.00 C ATOM 439 CG ARG A 33 -0.201 -13.167 -9.048 1.00 25.00 C ATOM 440 CD ARG A 33 0.582 -13.367 -10.342 1.00 25.00 C ATOM 441 NE ARG A 33 0.217 -14.629 -11.012 1.00 25.00 N ATOM 442 CZ ARG A 33 0.808 -15.121 -12.096 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.800 -14.504 -12.696 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.396 -16.257 -12.586 1.00 25.00 N ATOM 0 H ARG A 33 -2.089 -10.868 -7.414 1.00 25.00 H new ATOM 0 HA ARG A 33 -0.021 -12.693 -6.392 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.116 -11.029 -8.921 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.323 -11.839 -8.335 1.00 25.00 H new ATOM 0 HG2 ARG A 33 -0.045 -14.020 -8.388 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.268 -13.123 -9.266 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.393 -12.530 -11.015 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.650 -13.366 -10.125 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.551 -15.168 -10.611 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.143 -13.615 -12.332 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.228 -14.914 -13.526 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.372 -16.757 -12.138 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.841 -16.645 -13.418 1.00 25.00 H new ATOM 458 N ALA A 34 -0.380 -10.000 -5.261 1.00 25.00 N ATOM 459 CA ALA A 34 0.074 -8.903 -4.401 1.00 25.00 C ATOM 460 C ALA A 34 0.462 -7.684 -5.220 1.00 25.00 C ATOM 461 O ALA A 34 1.257 -6.850 -4.808 1.00 25.00 O ATOM 462 CB ALA A 34 1.220 -9.351 -3.478 1.00 25.00 C ATOM 0 H ALA A 34 -1.351 -10.262 -5.094 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.763 -8.616 -3.764 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.533 -8.514 -2.854 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.878 -10.169 -2.844 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.063 -9.688 -4.082 1.00 25.00 H new ATOM 468 N ILE A 35 -0.178 -7.559 -6.366 1.00 25.00 N ATOM 469 CA ILE A 35 0.017 -6.389 -7.213 1.00 25.00 C ATOM 470 C ILE A 35 -1.083 -5.420 -6.876 1.00 25.00 C ATOM 471 O ILE A 35 -2.226 -5.803 -6.698 1.00 25.00 O ATOM 472 CB ILE A 35 -0.034 -6.710 -8.711 1.00 25.00 C ATOM 473 CG1 ILE A 35 0.978 -7.828 -9.021 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.260 -5.428 -9.574 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.110 -8.149 -10.482 1.00 25.00 C ATOM 0 H ILE A 35 -0.835 -8.247 -6.734 1.00 25.00 H new ATOM 0 HA ILE A 35 1.010 -5.982 -7.023 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.036 -7.051 -8.971 1.00 25.00 H new ATOM 0 HG12 ILE A 35 1.955 -7.536 -8.635 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.681 -8.731 -8.487 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.217 -5.684 -10.633 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.486 -4.663 -9.356 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.252 -5.047 -9.333 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.842 -8.946 -10.615 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.145 -8.473 -10.872 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.439 -7.261 -11.021 1.00 25.00 H new ATOM 487 N CYS A 36 -0.716 -4.164 -6.811 1.00 25.00 N ATOM 488 CA CYS A 36 -1.641 -3.074 -6.505 1.00 25.00 C ATOM 489 C CYS A 36 -1.939 -2.327 -7.795 1.00 25.00 C ATOM 490 O CYS A 36 -1.007 -1.910 -8.503 1.00 25.00 O ATOM 491 CB CYS A 36 -1.021 -2.127 -5.482 1.00 25.00 C ATOM 492 SG CYS A 36 -2.082 -0.721 -5.031 1.00 25.00 S ATOM 0 H CYS A 36 0.243 -3.855 -6.969 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.562 -3.474 -6.082 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.781 -2.691 -4.580 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.081 -1.745 -5.880 1.00 25.00 H new ATOM 497 N VAL A 37 -3.219 -2.171 -8.109 1.00 25.00 N ATOM 498 CA VAL A 37 -3.661 -1.558 -9.336 1.00 25.00 C ATOM 499 C VAL A 37 -4.586 -0.421 -8.957 1.00 25.00 C ATOM 500 O VAL A 37 -5.701 -0.615 -8.474 1.00 25.00 O ATOM 501 CB VAL A 37 -4.414 -2.576 -10.219 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.866 -1.918 -11.536 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.524 -3.789 -10.526 1.00 25.00 C ATOM 0 H VAL A 37 -3.983 -2.474 -7.504 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.806 -1.198 -9.908 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.293 -2.913 -9.670 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.395 -2.650 -12.146 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.530 -1.082 -11.316 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -3.994 -1.555 -12.080 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.073 -4.495 -11.149 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.629 -3.459 -11.053 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.237 -4.275 -9.594 1.00 25.00 H new ATOM 513 N CYS A 38 -4.071 0.774 -9.133 1.00 25.00 N ATOM 514 CA CYS A 38 -4.833 1.993 -8.889 1.00 25.00 C ATOM 515 C CYS A 38 -5.930 2.143 -9.937 1.00 25.00 C ATOM 516 O CYS A 38 -5.776 1.713 -11.078 1.00 25.00 O ATOM 517 CB CYS A 38 -3.919 3.220 -8.941 1.00 25.00 C ATOM 518 SG CYS A 38 -2.560 3.205 -7.720 1.00 25.00 S ATOM 0 H CYS A 38 -3.115 0.936 -9.449 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.279 1.922 -7.897 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.491 3.297 -9.941 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.523 4.114 -8.783 1.00 25.00 H new ATOM 523 N ARG A 39 -7.018 2.790 -9.549 1.00 25.00 N ATOM 524 CA ARG A 39 -8.105 3.116 -10.450 1.00 25.00 C ATOM 525 C ARG A 39 -7.768 4.479 -11.036 1.00 25.00 C ATOM 526 O ARG A 39 -6.741 5.058 -10.677 1.00 25.00 O ATOM 527 CB ARG A 39 -9.432 3.169 -9.682 1.00 25.00 C ATOM 528 CG ARG A 39 -9.835 1.823 -9.086 1.00 25.00 C ATOM 529 CD ARG A 39 -11.160 1.926 -8.337 1.00 25.00 C ATOM 530 NE ARG A 39 -11.619 0.605 -7.864 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.283 0.036 -6.711 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.490 0.617 -5.846 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.752 -1.146 -6.424 1.00 25.00 N ATOM 0 H ARG A 39 -7.170 3.105 -8.591 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.218 2.367 -11.233 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.352 3.904 -8.881 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.219 3.513 -10.353 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -9.920 1.081 -9.880 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.056 1.475 -8.407 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.047 2.599 -7.487 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.915 2.362 -8.991 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.248 0.084 -8.475 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.106 1.540 -6.046 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.256 0.146 -4.972 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.369 -1.623 -7.081 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.502 -1.594 -5.542 1.00 25.00 H new ATOM 547 N ASN A 40 -8.636 4.994 -11.898 1.00 25.00 N ATOM 548 CA ASN A 40 -8.490 6.322 -12.437 1.00 25.00 C ATOM 549 C ASN A 40 -8.466 7.347 -11.316 1.00 25.00 C ATOM 550 O ASN A 40 -7.937 8.446 -11.527 1.00 25.00 O ATOM 551 CB ASN A 40 -9.610 6.650 -13.447 1.00 25.00 C ATOM 552 CG ASN A 40 -10.998 6.664 -12.819 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.291 7.414 -11.903 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.863 5.831 -13.332 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.972 7.027 -10.224 1.00 25.00 O ATOM 0 H ASN A 40 -9.458 4.495 -12.237 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.541 6.362 -12.972 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.412 7.623 -13.897 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.590 5.916 -14.253 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.815 5.795 -12.967 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.587 5.216 -14.098 1.00 25.00 H new