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+ -119:sc= 0.18 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 162:sc= 0.998 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.136 K(o=-0.14,f=-1.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0708 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.19 K(o=1.2,f=-6.8!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0955 K(o=-0.096,f=-1.3!) USER MOD Single : A 40 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.646 -0.818 -8.401 1.00 0.00 N ATOM 2 CA ALA A 1 2.895 -0.763 -6.928 1.00 25.00 C ATOM 3 C ALA A 1 2.587 -2.115 -6.308 1.00 25.00 C ATOM 4 O ALA A 1 2.060 -2.977 -6.999 1.00 25.00 O ATOM 5 CB ALA A 1 2.030 0.355 -6.274 1.00 25.00 C ATOM 0 H1 ALA A 1 3.531 -0.619 -8.910 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.303 -1.765 -8.660 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.931 -0.108 -8.659 1.00 0.00 H new ATOM 0 HA ALA A 1 3.944 -0.526 -6.750 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.222 0.383 -5.201 1.00 25.00 H new ATOM 0 HB2 ALA A 1 2.287 1.318 -6.714 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.974 0.147 -6.448 1.00 25.00 H new ATOM 13 N THR A 2 2.907 -2.309 -5.035 1.00 25.00 N ATOM 14 CA THR A 2 2.676 -3.595 -4.374 1.00 25.00 C ATOM 15 C THR A 2 1.593 -3.502 -3.304 1.00 25.00 C ATOM 16 O THR A 2 1.262 -2.414 -2.825 1.00 25.00 O ATOM 17 CB THR A 2 3.976 -4.148 -3.723 1.00 25.00 C ATOM 18 OG1 THR A 2 3.713 -5.459 -3.233 1.00 25.00 O ATOM 19 CG2 THR A 2 4.438 -3.282 -2.546 1.00 25.00 C ATOM 0 H THR A 2 3.326 -1.597 -4.438 1.00 25.00 H new ATOM 0 HA THR A 2 2.344 -4.278 -5.156 1.00 25.00 H new ATOM 0 HB THR A 2 4.760 -4.148 -4.480 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.560 -5.929 -3.086 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.349 -3.703 -2.120 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.636 -2.269 -2.895 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.659 -3.258 -1.784 1.00 25.00 H new ATOM 27 N CYS A 3 1.040 -4.657 -2.966 1.00 25.00 N ATOM 28 CA CYS A 3 0.057 -4.819 -1.903 1.00 25.00 C ATOM 29 C CYS A 3 0.708 -5.561 -0.717 1.00 25.00 C ATOM 30 O CYS A 3 0.043 -5.902 0.262 1.00 25.00 O ATOM 31 CB CYS A 3 -1.130 -5.612 -2.453 1.00 25.00 C ATOM 32 SG CYS A 3 -2.603 -5.583 -1.388 1.00 25.00 S ATOM 0 H CYS A 3 1.269 -5.533 -3.436 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.294 -3.848 -1.553 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.396 -5.214 -3.432 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.823 -6.647 -2.602 1.00 25.00 H new ATOM 37 N ASP A 4 1.994 -5.860 -0.850 1.00 25.00 N ATOM 38 CA ASP A 4 2.729 -6.634 0.157 1.00 25.00 C ATOM 39 C ASP A 4 2.829 -5.944 1.506 1.00 25.00 C ATOM 40 O ASP A 4 2.875 -4.719 1.599 1.00 25.00 O ATOM 41 CB ASP A 4 4.165 -6.894 -0.311 1.00 25.00 C ATOM 42 CG ASP A 4 4.246 -7.971 -1.358 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.648 -9.043 -1.141 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.914 -7.755 -2.392 1.00 25.00 O ATOM 0 H ASP A 4 2.559 -5.578 -1.651 1.00 25.00 H new ATOM 0 HA ASP A 4 2.159 -7.556 0.274 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.586 -5.971 -0.711 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.777 -7.178 0.545 1.00 25.00 H new ATOM 49 N LEU A 5 2.969 -6.762 2.542 1.00 25.00 N ATOM 50 CA LEU A 5 3.217 -6.286 3.903 1.00 25.00 C ATOM 51 C LEU A 5 4.590 -6.791 4.306 1.00 25.00 C ATOM 52 O LEU A 5 4.832 -7.304 5.390 1.00 25.00 O ATOM 53 CB LEU A 5 2.128 -6.804 4.857 1.00 25.00 C ATOM 54 CG LEU A 5 1.893 -8.330 4.825 1.00 25.00 C ATOM 55 CD1 LEU A 5 1.772 -8.905 6.227 1.00 25.00 C ATOM 56 CD2 LEU A 5 0.631 -8.662 4.026 1.00 25.00 C ATOM 0 H LEU A 5 2.914 -7.778 2.465 1.00 25.00 H new ATOM 0 HA LEU A 5 3.187 -5.197 3.951 1.00 25.00 H new ATOM 0 HB2 LEU A 5 2.392 -6.515 5.874 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.190 -6.304 4.617 1.00 25.00 H new ATOM 0 HG LEU A 5 2.759 -8.782 4.341 1.00 25.00 H new ATOM 0 HD11 LEU A 5 1.607 -9.981 6.166 1.00 25.00 H new ATOM 0 HD12 LEU A 5 2.690 -8.709 6.781 1.00 25.00 H new ATOM 0 HD13 LEU A 5 0.932 -8.438 6.741 1.00 25.00 H new ATOM 0 HD21 LEU A 5 0.481 -9.742 4.014 1.00 25.00 H new ATOM 0 HD22 LEU A 5 -0.230 -8.181 4.490 1.00 25.00 H new ATOM 0 HD23 LEU A 5 0.742 -8.300 3.004 1.00 25.00 H new ATOM 68 N LEU A 6 5.490 -6.612 3.364 1.00 25.00 N ATOM 69 CA LEU A 6 6.871 -7.062 3.494 1.00 25.00 C ATOM 70 C LEU A 6 7.634 -6.082 4.370 1.00 25.00 C ATOM 71 O LEU A 6 8.550 -6.438 5.098 1.00 25.00 O ATOM 72 CB LEU A 6 7.517 -7.131 2.103 1.00 25.00 C ATOM 73 CG LEU A 6 8.959 -7.664 2.023 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.057 -9.115 2.501 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.451 -7.562 0.581 1.00 25.00 C ATOM 0 H LEU A 6 5.289 -6.148 2.478 1.00 25.00 H new ATOM 0 HA LEU A 6 6.897 -8.052 3.950 1.00 25.00 H new ATOM 0 HB2 LEU A 6 6.889 -7.758 1.470 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.503 -6.129 1.674 1.00 25.00 H new ATOM 0 HG LEU A 6 9.583 -7.058 2.680 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.091 -9.453 2.429 1.00 25.00 H new ATOM 0 HD12 LEU A 6 8.726 -9.180 3.537 1.00 25.00 H new ATOM 0 HD13 LEU A 6 8.424 -9.747 1.878 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.472 -7.938 0.517 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.805 -8.155 -0.067 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.428 -6.520 0.261 1.00 25.00 H new ATOM 87 N SER A 7 7.223 -4.830 4.282 1.00 25.00 N ATOM 88 CA SER A 7 7.885 -3.734 4.970 1.00 25.00 C ATOM 89 C SER A 7 7.400 -3.492 6.378 1.00 25.00 C ATOM 90 O SER A 7 7.616 -2.416 6.936 1.00 25.00 O ATOM 91 CB SER A 7 7.606 -2.464 4.192 1.00 25.00 C ATOM 92 OG SER A 7 7.840 -2.657 2.806 1.00 25.00 O ATOM 0 H SER A 7 6.416 -4.542 3.728 1.00 25.00 H new ATOM 0 HA SER A 7 8.940 -4.002 5.029 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.573 -2.155 4.351 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.240 -1.659 4.563 1.00 25.00 H new ATOM 0 HG SER A 7 7.652 -1.825 2.324 1.00 25.00 H new ATOM 98 N GLY A 8 6.641 -4.425 6.913 1.00 25.00 N ATOM 99 CA GLY A 8 5.953 -4.142 8.151 1.00 25.00 C ATOM 100 C GLY A 8 4.540 -3.843 7.737 1.00 25.00 C ATOM 101 O GLY A 8 3.828 -4.687 7.204 1.00 25.00 O ATOM 0 H GLY A 8 6.488 -5.356 6.525 1.00 25.00 H new ATOM 0 HA2 GLY A 8 5.996 -4.992 8.832 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.402 -3.295 8.670 1.00 25.00 H new ATOM 105 N THR A 9 4.108 -2.651 8.095 1.00 25.00 N ATOM 106 CA THR A 9 2.780 -2.170 7.811 1.00 25.00 C ATOM 107 C THR A 9 2.321 -2.344 6.372 1.00 25.00 C ATOM 108 O THR A 9 3.091 -2.565 5.440 1.00 25.00 O ATOM 109 CB THR A 9 2.688 -0.680 8.193 1.00 25.00 C ATOM 110 OG1 THR A 9 1.889 0.054 7.263 1.00 25.00 O ATOM 111 CG2 THR A 9 4.069 0.004 8.263 1.00 25.00 C ATOM 0 H THR A 9 4.685 -1.980 8.601 1.00 25.00 H new ATOM 0 HA THR A 9 2.111 -2.789 8.409 1.00 25.00 H new ATOM 0 HB THR A 9 2.229 -0.669 9.182 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.850 0.994 7.536 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.943 1.052 8.536 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.684 -0.495 9.012 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.557 -0.061 7.291 1.00 25.00 H new ATOM 119 N GLY A 10 1.006 -2.321 6.261 1.00 25.00 N ATOM 120 CA GLY A 10 0.323 -2.679 5.025 1.00 25.00 C ATOM 121 C GLY A 10 -0.368 -4.020 5.175 1.00 25.00 C ATOM 122 O GLY A 10 -0.944 -4.558 4.230 1.00 25.00 O ATOM 0 H GLY A 10 0.380 -2.055 7.021 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.408 -1.912 4.770 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.040 -2.721 4.205 1.00 25.00 H new ATOM 126 N VAL A 11 -0.346 -4.533 6.403 1.00 25.00 N ATOM 127 CA VAL A 11 -0.983 -5.805 6.752 1.00 25.00 C ATOM 128 C VAL A 11 -2.447 -5.769 6.363 1.00 25.00 C ATOM 129 O VAL A 11 -2.985 -6.693 5.751 1.00 25.00 O ATOM 130 CB VAL A 11 -0.836 -6.081 8.266 1.00 25.00 C ATOM 131 CG1 VAL A 11 -1.464 -7.427 8.654 1.00 25.00 C ATOM 132 CG2 VAL A 11 0.648 -6.043 8.688 1.00 25.00 C ATOM 0 H VAL A 11 0.116 -4.077 7.190 1.00 25.00 H new ATOM 0 HA VAL A 11 -0.491 -6.610 6.206 1.00 25.00 H new ATOM 0 HB VAL A 11 -1.371 -5.293 8.796 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -1.343 -7.590 9.725 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -2.525 -7.418 8.406 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.970 -8.230 8.107 1.00 25.00 H new ATOM 0 HG21 VAL A 11 0.727 -6.240 9.757 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.203 -6.803 8.137 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.064 -5.060 8.468 1.00 25.00 H new ATOM 142 N LYS A 12 -3.067 -4.638 6.629 1.00 25.00 N ATOM 143 CA LYS A 12 -4.376 -4.360 6.105 1.00 25.00 C ATOM 144 C LYS A 12 -4.127 -3.895 4.681 1.00 25.00 C ATOM 145 O LYS A 12 -3.599 -2.807 4.460 1.00 25.00 O ATOM 146 CB LYS A 12 -5.042 -3.269 6.930 1.00 25.00 C ATOM 147 CG LYS A 12 -5.566 -3.734 8.303 1.00 25.00 C ATOM 148 CD LYS A 12 -6.740 -4.723 8.186 1.00 25.00 C ATOM 149 CE LYS A 12 -7.315 -5.056 9.567 1.00 25.00 C ATOM 150 NZ LYS A 12 -8.451 -6.051 9.488 1.00 25.00 N ATOM 0 H LYS A 12 -2.677 -3.896 7.210 1.00 25.00 H new ATOM 0 HA LYS A 12 -5.039 -5.224 6.137 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -4.328 -2.460 7.083 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.874 -2.856 6.359 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.754 -4.204 8.857 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.884 -2.865 8.879 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.520 -4.295 7.557 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -6.403 -5.637 7.698 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -6.525 -5.459 10.200 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -7.668 -4.141 10.042 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -8.809 -6.246 10.445 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -9.217 -5.657 8.906 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -8.109 -6.935 9.059 1.00 25.00 H new ATOM 164 N HIS A 13 -4.497 -4.728 3.719 1.00 25.00 N ATOM 165 CA HIS A 13 -4.233 -4.471 2.296 1.00 25.00 C ATOM 166 C HIS A 13 -4.898 -3.220 1.724 1.00 25.00 C ATOM 167 O HIS A 13 -4.602 -2.809 0.603 1.00 25.00 O ATOM 168 CB HIS A 13 -4.634 -5.699 1.479 1.00 25.00 C ATOM 169 CG HIS A 13 -3.668 -6.838 1.606 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.930 -8.135 1.146 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.409 -6.905 2.119 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.867 -8.894 1.386 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.947 -8.174 1.968 1.00 25.00 N ATOM 0 H HIS A 13 -4.989 -5.604 3.895 1.00 25.00 H new ATOM 0 HA HIS A 13 -3.163 -4.276 2.224 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.622 -6.032 1.798 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.716 -5.417 0.429 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -4.794 -8.445 0.701 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.868 -6.087 2.570 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.778 -9.942 1.139 1.00 25.00 H new ATOM 182 N SER A 14 -5.703 -2.550 2.532 1.00 25.00 N ATOM 183 CA SER A 14 -6.273 -1.258 2.171 1.00 25.00 C ATOM 184 C SER A 14 -5.197 -0.197 1.973 1.00 25.00 C ATOM 185 O SER A 14 -5.435 0.837 1.368 1.00 25.00 O ATOM 186 CB SER A 14 -7.238 -0.815 3.265 1.00 25.00 C ATOM 187 OG SER A 14 -7.748 -1.955 3.946 1.00 25.00 O ATOM 0 H SER A 14 -5.981 -2.884 3.455 1.00 25.00 H new ATOM 0 HA SER A 14 -6.799 -1.372 1.223 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.728 -0.157 3.969 1.00 25.00 H new ATOM 0 HB3 SER A 14 -8.057 -0.242 2.830 1.00 25.00 H new ATOM 0 HG SER A 14 -8.366 -1.666 4.649 1.00 25.00 H new ATOM 193 N ALA A 15 -3.998 -0.494 2.440 1.00 25.00 N ATOM 194 CA ALA A 15 -2.852 0.369 2.269 1.00 25.00 C ATOM 195 C ALA A 15 -2.558 0.641 0.789 1.00 25.00 C ATOM 196 O ALA A 15 -2.195 1.750 0.410 1.00 25.00 O ATOM 197 CB ALA A 15 -1.634 -0.249 2.949 1.00 25.00 C ATOM 0 H ALA A 15 -3.794 -1.351 2.954 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.081 1.327 2.735 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.772 0.406 2.817 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.836 -0.374 4.013 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.423 -1.221 2.503 1.00 25.00 H new ATOM 203 N CYS A 16 -2.754 -0.367 -0.046 1.00 25.00 N ATOM 204 CA CYS A 16 -2.571 -0.211 -1.489 1.00 25.00 C ATOM 205 C CYS A 16 -3.556 0.798 -2.044 1.00 25.00 C ATOM 206 O CYS A 16 -3.203 1.694 -2.811 1.00 25.00 O ATOM 207 CB CYS A 16 -2.751 -1.565 -2.188 1.00 25.00 C ATOM 208 SG CYS A 16 -3.497 -1.473 -3.853 1.00 25.00 S ATOM 0 H CYS A 16 -3.039 -1.302 0.245 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.561 0.155 -1.675 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.778 -2.050 -2.267 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.374 -2.202 -1.561 1.00 25.00 H new ATOM 213 N ALA A 17 -4.791 0.672 -1.601 1.00 25.00 N ATOM 214 CA ALA A 17 -5.853 1.565 -2.041 1.00 25.00 C ATOM 215 C ALA A 17 -5.543 2.987 -1.610 1.00 25.00 C ATOM 216 O ALA A 17 -5.715 3.931 -2.372 1.00 25.00 O ATOM 217 CB ALA A 17 -7.210 1.108 -1.481 1.00 25.00 C ATOM 0 H ALA A 17 -5.088 -0.041 -0.935 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.912 1.535 -3.129 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.991 1.788 -1.821 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.428 0.100 -1.833 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.174 1.112 -0.392 1.00 25.00 H new ATOM 223 N ALA A 18 -5.043 3.114 -0.397 1.00 25.00 N ATOM 224 CA ALA A 18 -4.680 4.411 0.158 1.00 25.00 C ATOM 225 C ALA A 18 -3.529 5.038 -0.616 1.00 25.00 C ATOM 226 O ALA A 18 -3.513 6.233 -0.856 1.00 25.00 O ATOM 227 CB ALA A 18 -4.323 4.270 1.643 1.00 25.00 C ATOM 0 H ALA A 18 -4.876 2.328 0.232 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.540 5.074 0.066 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.053 5.246 2.047 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.181 3.876 2.188 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.480 3.587 1.751 1.00 25.00 H new ATOM 233 N HIS A 19 -2.583 4.221 -1.046 1.00 25.00 N ATOM 234 CA HIS A 19 -1.453 4.712 -1.805 1.00 25.00 C ATOM 235 C HIS A 19 -1.911 5.332 -3.120 1.00 25.00 C ATOM 236 O HIS A 19 -1.315 6.283 -3.610 1.00 25.00 O ATOM 237 CB HIS A 19 -0.435 3.603 -2.072 1.00 25.00 C ATOM 238 CG HIS A 19 0.899 4.124 -2.509 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.915 4.487 -1.620 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.413 4.383 -3.742 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.952 4.938 -2.316 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.670 4.882 -3.590 1.00 25.00 N ATOM 0 H HIS A 19 -2.578 3.214 -0.881 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.967 5.482 -1.205 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.308 3.009 -1.167 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.827 2.935 -2.839 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.908 4.220 -4.683 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.881 5.294 -1.896 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.291 5.166 -4.348 1.00 25.00 H new ATOM 251 N CYS A 20 -2.984 4.795 -3.676 1.00 25.00 N ATOM 252 CA CYS A 20 -3.568 5.336 -4.895 1.00 25.00 C ATOM 253 C CYS A 20 -4.397 6.585 -4.591 1.00 25.00 C ATOM 254 O CYS A 20 -4.327 7.572 -5.314 1.00 25.00 O ATOM 255 CB CYS A 20 -4.446 4.279 -5.552 1.00 25.00 C ATOM 256 SG CYS A 20 -3.549 2.745 -5.946 1.00 25.00 S ATOM 0 H CYS A 20 -3.471 3.981 -3.302 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.762 5.616 -5.574 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.279 4.045 -4.889 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.872 4.688 -6.468 1.00 25.00 H new ATOM 261 N LEU A 21 -5.143 6.552 -3.493 1.00 25.00 N ATOM 262 CA LEU A 21 -5.957 7.696 -3.060 1.00 25.00 C ATOM 263 C LEU A 21 -5.072 8.928 -2.836 1.00 25.00 C ATOM 264 O LEU A 21 -5.461 10.043 -3.155 1.00 25.00 O ATOM 265 CB LEU A 21 -6.691 7.356 -1.751 1.00 25.00 C ATOM 266 CG LEU A 21 -7.955 6.485 -1.784 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.370 6.126 -0.356 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.111 7.190 -2.473 1.00 25.00 C ATOM 0 H LEU A 21 -5.205 5.741 -2.878 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.685 7.914 -3.841 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.974 6.862 -1.096 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.960 8.299 -1.275 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.719 5.584 -2.351 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.267 5.508 -0.382 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.564 5.575 0.130 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.575 7.039 0.204 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.985 6.539 -2.475 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.345 8.111 -1.939 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.833 7.426 -3.500 1.00 25.00 H new ATOM 280 N LEU A 22 -3.854 8.708 -2.357 1.00 25.00 N ATOM 281 CA LEU A 22 -2.882 9.791 -2.143 1.00 25.00 C ATOM 282 C LEU A 22 -2.410 10.459 -3.440 1.00 25.00 C ATOM 283 O LEU A 22 -1.770 11.502 -3.400 1.00 25.00 O ATOM 284 CB LEU A 22 -1.655 9.248 -1.394 1.00 25.00 C ATOM 285 CG LEU A 22 -1.832 8.979 0.110 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.626 8.193 0.632 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.977 10.281 0.900 1.00 25.00 C ATOM 0 H LEU A 22 -3.507 7.783 -2.105 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.400 10.551 -1.558 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.347 8.318 -1.873 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.837 9.958 -1.520 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.745 8.400 0.246 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.750 8.002 1.698 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.551 7.245 0.099 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.283 8.772 0.471 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.100 10.052 1.959 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.085 10.892 0.762 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.850 10.828 0.543 1.00 25.00 H new ATOM 299 N ARG A 23 -2.744 9.882 -4.588 1.00 25.00 N ATOM 300 CA ARG A 23 -2.413 10.485 -5.885 1.00 25.00 C ATOM 301 C ARG A 23 -3.642 11.140 -6.496 1.00 25.00 C ATOM 302 O ARG A 23 -3.620 11.551 -7.650 1.00 25.00 O ATOM 303 CB ARG A 23 -1.910 9.432 -6.871 1.00 25.00 C ATOM 304 CG ARG A 23 -0.750 8.588 -6.378 1.00 25.00 C ATOM 305 CD ARG A 23 -0.056 7.931 -7.565 1.00 25.00 C ATOM 306 NE ARG A 23 -1.022 7.239 -8.438 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.761 6.747 -9.643 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.430 6.808 -10.187 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.728 6.190 -10.312 1.00 25.00 N ATOM 0 H ARG A 23 -3.245 8.996 -4.653 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.634 11.225 -5.704 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.738 8.770 -7.125 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.609 9.933 -7.791 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.043 9.209 -5.828 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.109 7.826 -5.686 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.479 8.687 -8.140 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.687 7.219 -7.206 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.973 7.129 -8.086 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.200 7.246 -9.681 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.587 6.417 -11.116 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.663 6.138 -9.909 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.551 5.805 -11.240 1.00 25.00 H new ATOM 323 N GLY A 24 -4.733 11.160 -5.750 1.00 25.00 N ATOM 324 CA GLY A 24 -5.983 11.693 -6.264 1.00 25.00 C ATOM 325 C GLY A 24 -6.767 10.676 -7.072 1.00 25.00 C ATOM 326 O GLY A 24 -7.759 11.025 -7.706 1.00 25.00 O ATOM 0 H GLY A 24 -4.779 10.815 -4.791 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.595 12.039 -5.431 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.773 12.562 -6.888 1.00 25.00 H new ATOM 330 N ASN A 25 -6.345 9.416 -7.051 1.00 25.00 N ATOM 331 CA ASN A 25 -7.086 8.363 -7.746 1.00 25.00 C ATOM 332 C ASN A 25 -8.268 7.974 -6.874 1.00 25.00 C ATOM 333 O ASN A 25 -8.268 8.220 -5.679 1.00 25.00 O ATOM 334 CB ASN A 25 -6.233 7.106 -7.977 1.00 25.00 C ATOM 335 CG ASN A 25 -5.048 7.352 -8.874 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.928 6.954 -8.550 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.269 7.968 -10.000 1.00 25.00 N ATOM 0 H ASN A 25 -5.505 9.099 -6.567 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.393 8.747 -8.719 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.882 6.731 -7.016 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.857 6.326 -8.415 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.500 8.136 -10.649 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.211 8.283 -10.233 1.00 25.00 H new ATOM 344 N ARG A 26 -9.242 7.302 -7.466 1.00 25.00 N ATOM 345 CA ARG A 26 -10.425 6.819 -6.757 1.00 25.00 C ATOM 346 C ARG A 26 -10.092 5.736 -5.731 1.00 25.00 C ATOM 347 O ARG A 26 -10.903 5.435 -4.865 1.00 25.00 O ATOM 348 CB ARG A 26 -11.439 6.276 -7.774 1.00 25.00 C ATOM 349 CG ARG A 26 -12.513 7.279 -8.311 1.00 25.00 C ATOM 350 CD ARG A 26 -12.102 8.770 -8.365 1.00 25.00 C ATOM 351 NE ARG A 26 -11.016 9.061 -9.319 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.393 10.230 -9.428 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.715 11.264 -8.690 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.425 10.364 -10.281 1.00 25.00 N ATOM 0 H ARG A 26 -9.238 7.072 -8.460 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.847 7.661 -6.209 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.886 5.883 -8.627 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.960 5.435 -7.317 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.798 6.967 -9.316 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.402 7.193 -7.686 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.974 9.367 -8.631 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.791 9.086 -7.369 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.721 8.309 -9.942 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.466 11.187 -8.004 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.215 12.146 -8.801 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.146 9.575 -10.864 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.943 11.259 -10.369 1.00 25.00 H new ATOM 368 N GLY A 27 -8.915 5.134 -5.838 1.00 25.00 N ATOM 369 CA GLY A 27 -8.507 4.109 -4.892 1.00 25.00 C ATOM 370 C GLY A 27 -7.757 3.054 -5.664 1.00 25.00 C ATOM 371 O GLY A 27 -7.362 3.311 -6.795 1.00 25.00 O ATOM 0 H GLY A 27 -8.231 5.337 -6.567 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.875 4.536 -4.113 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.376 3.676 -4.397 1.00 25.00 H new ATOM 375 N GLY A 28 -7.551 1.884 -5.083 1.00 25.00 N ATOM 376 CA GLY A 28 -6.855 0.808 -5.773 1.00 25.00 C ATOM 377 C GLY A 28 -7.328 -0.528 -5.254 1.00 25.00 C ATOM 378 O GLY A 28 -8.045 -0.566 -4.256 1.00 25.00 O ATOM 0 H GLY A 28 -7.855 1.654 -4.137 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.036 0.876 -6.846 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.780 0.905 -5.624 1.00 25.00 H new ATOM 382 N TYR A 29 -6.961 -1.612 -5.919 1.00 25.00 N ATOM 383 CA TYR A 29 -7.317 -2.946 -5.485 1.00 25.00 C ATOM 384 C TYR A 29 -6.097 -3.831 -5.642 1.00 25.00 C ATOM 385 O TYR A 29 -5.163 -3.466 -6.353 1.00 25.00 O ATOM 386 CB TYR A 29 -8.523 -3.497 -6.252 1.00 25.00 C ATOM 387 CG TYR A 29 -8.248 -3.816 -7.705 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.387 -2.831 -8.705 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.861 -5.118 -8.094 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.155 -3.145 -10.071 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.617 -5.427 -9.455 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.772 -4.443 -10.430 1.00 25.00 C ATOM 393 OH TYR A 29 -7.546 -4.752 -11.746 1.00 25.00 O ATOM 0 H TYR A 29 -6.407 -1.588 -6.775 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.622 -2.921 -4.439 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.872 -4.402 -5.754 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.334 -2.771 -6.199 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.673 -1.827 -8.429 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.750 -5.887 -7.344 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.274 -2.385 -10.830 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.311 -6.424 -9.737 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.287 -5.694 -11.821 1.00 25.00 H new ATOM 403 N CYS A 30 -6.078 -4.964 -4.956 1.00 25.00 N ATOM 404 CA CYS A 30 -4.938 -5.866 -5.023 1.00 25.00 C ATOM 405 C CYS A 30 -5.239 -7.111 -5.840 1.00 25.00 C ATOM 406 O CYS A 30 -6.255 -7.768 -5.638 1.00 25.00 O ATOM 407 CB CYS A 30 -4.518 -6.283 -3.620 1.00 25.00 C ATOM 408 SG CYS A 30 -4.070 -4.861 -2.582 1.00 25.00 S ATOM 0 H CYS A 30 -6.835 -5.280 -4.349 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.130 -5.324 -5.515 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.332 -6.832 -3.148 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.670 -6.964 -3.685 1.00 25.00 H new ATOM 413 N ASN A 31 -4.310 -7.461 -6.713 1.00 25.00 N ATOM 414 CA ASN A 31 -4.374 -8.719 -7.449 1.00 25.00 C ATOM 415 C ASN A 31 -3.915 -9.809 -6.492 1.00 25.00 C ATOM 416 O ASN A 31 -3.176 -9.530 -5.548 1.00 25.00 O ATOM 417 CB ASN A 31 -3.426 -8.698 -8.658 1.00 25.00 C ATOM 418 CG ASN A 31 -3.928 -7.825 -9.776 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.110 -7.613 -9.922 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.028 -7.342 -10.587 1.00 25.00 N ATOM 0 H ASN A 31 -3.495 -6.889 -6.933 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.387 -8.887 -7.814 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.445 -8.345 -8.339 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.294 -9.715 -9.028 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.312 -6.763 -11.377 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.040 -7.543 -10.431 1.00 25.00 H new ATOM 427 N GLY A 32 -4.248 -11.056 -6.796 1.00 25.00 N ATOM 428 CA GLY A 32 -3.785 -12.184 -5.990 1.00 25.00 C ATOM 429 C GLY A 32 -2.285 -12.439 -6.072 1.00 25.00 C ATOM 430 O GLY A 32 -1.773 -13.340 -5.432 1.00 25.00 O ATOM 0 H GLY A 32 -4.834 -11.314 -7.590 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.055 -12.007 -4.949 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.313 -13.083 -6.308 1.00 25.00 H new ATOM 434 N ARG A 33 -1.580 -11.621 -6.845 1.00 25.00 N ATOM 435 CA ARG A 33 -0.138 -11.697 -6.981 1.00 25.00 C ATOM 436 C ARG A 33 0.536 -10.568 -6.200 1.00 25.00 C ATOM 437 O ARG A 33 1.674 -10.221 -6.465 1.00 25.00 O ATOM 438 CB ARG A 33 0.272 -11.662 -8.458 1.00 25.00 C ATOM 439 CG ARG A 33 -0.278 -12.836 -9.262 1.00 25.00 C ATOM 440 CD ARG A 33 0.262 -12.834 -10.686 1.00 25.00 C ATOM 441 NE ARG A 33 -0.305 -13.944 -11.474 1.00 25.00 N ATOM 442 CZ ARG A 33 -0.017 -14.211 -12.745 1.00 25.00 C ATOM 443 NH1 ARG A 33 0.829 -13.487 -13.439 1.00 25.00 N ATOM 444 NH2 ARG A 33 -0.589 -15.228 -13.326 1.00 25.00 N ATOM 0 H ARG A 33 -2.004 -10.878 -7.401 1.00 25.00 H new ATOM 0 HA ARG A 33 0.196 -12.646 -6.562 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.076 -10.730 -8.903 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.360 -11.661 -8.527 1.00 25.00 H new ATOM 0 HG2 ARG A 33 -0.011 -13.772 -8.771 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.367 -12.786 -9.284 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.024 -11.885 -11.166 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.349 -12.917 -10.666 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.973 -14.557 -11.006 1.00 25.00 H new ATOM 0 HH11 ARG A 33 1.292 -12.688 -13.006 1.00 25.00 H new ATOM 0 HH12 ARG A 33 1.024 -13.723 -14.412 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -1.248 -15.808 -12.807 1.00 25.00 H new ATOM 0 HH22 ARG A 33 -0.377 -15.444 -14.300 1.00 25.00 H new ATOM 458 N ALA A 34 -0.224 -9.985 -5.275 1.00 25.00 N ATOM 459 CA ALA A 34 0.222 -8.911 -4.378 1.00 25.00 C ATOM 460 C ALA A 34 0.612 -7.657 -5.142 1.00 25.00 C ATOM 461 O ALA A 34 1.389 -6.831 -4.685 1.00 25.00 O ATOM 462 CB ALA A 34 1.361 -9.389 -3.462 1.00 25.00 C ATOM 0 H ALA A 34 -1.196 -10.252 -5.121 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.625 -8.646 -3.745 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.670 -8.572 -2.809 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.014 -10.226 -2.856 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.208 -9.708 -4.070 1.00 25.00 H new ATOM 468 N ILE A 35 -0.011 -7.491 -6.292 1.00 25.00 N ATOM 469 CA ILE A 35 0.190 -6.285 -7.094 1.00 25.00 C ATOM 470 C ILE A 35 -0.939 -5.340 -6.763 1.00 25.00 C ATOM 471 O ILE A 35 -2.077 -5.753 -6.603 1.00 25.00 O ATOM 472 CB ILE A 35 0.193 -6.566 -8.608 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.239 -7.650 -8.925 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.488 -5.256 -9.423 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.342 -7.999 -10.388 1.00 25.00 C ATOM 0 H ILE A 35 -0.658 -8.168 -6.696 1.00 25.00 H new ATOM 0 HA ILE A 35 1.167 -5.864 -6.856 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.794 -6.922 -8.903 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.214 -7.312 -8.574 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.993 -8.552 -8.364 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.484 -5.482 -10.489 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.279 -4.513 -9.207 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.464 -4.863 -9.139 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.101 -8.770 -10.526 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.380 -8.369 -10.742 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.620 -7.111 -10.955 1.00 25.00 H new ATOM 487 N CYS A 36 -0.607 -4.071 -6.681 1.00 25.00 N ATOM 488 CA CYS A 36 -1.571 -3.012 -6.386 1.00 25.00 C ATOM 489 C CYS A 36 -1.925 -2.319 -7.695 1.00 25.00 C ATOM 490 O CYS A 36 -1.026 -1.899 -8.437 1.00 25.00 O ATOM 491 CB CYS A 36 -0.962 -2.006 -5.414 1.00 25.00 C ATOM 492 SG CYS A 36 -2.060 -0.618 -4.997 1.00 25.00 S ATOM 0 H CYS A 36 0.346 -3.733 -6.817 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.465 -3.434 -5.927 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.686 -2.525 -4.496 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.042 -1.611 -5.846 1.00 25.00 H new ATOM 497 N VAL A 37 -3.215 -2.217 -7.986 1.00 25.00 N ATOM 498 CA VAL A 37 -3.699 -1.674 -9.237 1.00 25.00 C ATOM 499 C VAL A 37 -4.612 -0.514 -8.899 1.00 25.00 C ATOM 500 O VAL A 37 -5.733 -0.687 -8.422 1.00 25.00 O ATOM 501 CB VAL A 37 -4.484 -2.741 -10.038 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.957 -2.169 -11.386 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.613 -3.982 -10.279 1.00 25.00 C ATOM 0 H VAL A 37 -3.957 -2.513 -7.352 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.860 -1.351 -9.854 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.357 -3.028 -9.452 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.507 -2.935 -11.933 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.607 -1.312 -11.210 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.093 -1.854 -11.971 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.181 -4.721 -10.843 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.725 -3.699 -10.844 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.314 -4.408 -9.321 1.00 25.00 H new ATOM 513 N CYS A 38 -4.089 0.677 -9.100 1.00 25.00 N ATOM 514 CA CYS A 38 -4.848 1.897 -8.865 1.00 25.00 C ATOM 515 C CYS A 38 -5.962 2.032 -9.895 1.00 25.00 C ATOM 516 O CYS A 38 -5.834 1.584 -11.032 1.00 25.00 O ATOM 517 CB CYS A 38 -3.937 3.126 -8.943 1.00 25.00 C ATOM 518 SG CYS A 38 -2.602 3.147 -7.698 1.00 25.00 S ATOM 0 H CYS A 38 -3.135 0.831 -9.428 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.280 1.837 -7.866 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.492 3.172 -9.937 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.545 4.023 -8.823 1.00 25.00 H new ATOM 523 N ARG A 39 -7.038 2.682 -9.486 1.00 25.00 N ATOM 524 CA ARG A 39 -8.155 2.993 -10.355 1.00 25.00 C ATOM 525 C ARG A 39 -7.845 4.377 -10.898 1.00 25.00 C ATOM 526 O ARG A 39 -6.853 4.974 -10.482 1.00 25.00 O ATOM 527 CB ARG A 39 -9.459 2.971 -9.550 1.00 25.00 C ATOM 528 CG ARG A 39 -9.774 1.581 -8.987 1.00 25.00 C ATOM 529 CD ARG A 39 -10.974 1.598 -8.055 1.00 25.00 C ATOM 530 NE ARG A 39 -11.258 0.243 -7.547 1.00 25.00 N ATOM 531 CZ ARG A 39 -12.193 -0.064 -6.655 1.00 25.00 C ATOM 532 NH1 ARG A 39 -12.968 0.842 -6.110 1.00 25.00 N ATOM 533 NH2 ARG A 39 -12.350 -1.311 -6.305 1.00 25.00 N ATOM 0 H ARG A 39 -7.160 3.012 -8.529 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.286 2.274 -11.164 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.388 3.685 -8.729 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.281 3.297 -10.187 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -9.965 0.892 -9.810 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -8.904 1.203 -8.450 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -10.783 2.272 -7.220 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.846 1.984 -8.583 1.00 25.00 H new ATOM 0 HE ARG A 39 -10.689 -0.522 -7.911 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -12.864 1.823 -6.368 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -13.675 0.565 -5.428 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -11.759 -2.034 -6.715 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -13.064 -1.563 -5.621 1.00 25.00 H new ATOM 547 N ASN A 40 -8.664 4.876 -11.814 1.00 25.00 N ATOM 548 CA ASN A 40 -8.488 6.213 -12.343 1.00 25.00 C ATOM 549 C ASN A 40 -8.501 7.217 -11.203 1.00 25.00 C ATOM 550 O ASN A 40 -7.852 8.265 -11.320 1.00 25.00 O ATOM 551 CB ASN A 40 -9.577 6.569 -13.374 1.00 25.00 C ATOM 552 CG ASN A 40 -10.953 6.738 -12.751 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.240 7.721 -12.089 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.814 5.785 -12.988 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.156 6.925 -10.185 1.00 25.00 O ATOM 0 H ASN A 40 -9.458 4.369 -12.205 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.527 6.249 -12.856 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.299 7.492 -13.884 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.621 5.787 -14.132 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.761 5.849 -12.615 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.539 4.977 -13.546 1.00 25.00 H new