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+ 178:sc= 0.291 (180deg=0.289) USER MOD Single : A 2 THR OG1 : rot 165:sc= 1.13 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= -0.14 K(o=-0.14,f=-1.6) USER MOD Single : A 14 SER OG : rot 180:sc= 0.176 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.981 K(o=0.98,f=-7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00474 K(o=-0.0047,f=-1.6) USER MOD Single : A 40 ASN : amide:sc= 0.118 K(o=0.12,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.004 -1.021 -8.826 1.00 0.00 N ATOM 2 CA ALA A 1 2.532 -0.913 -7.430 1.00 25.00 C ATOM 3 C ALA A 1 2.359 -2.245 -6.717 1.00 25.00 C ATOM 4 O ALA A 1 1.926 -3.195 -7.352 1.00 25.00 O ATOM 5 CB ALA A 1 1.805 0.234 -6.665 1.00 25.00 C ATOM 0 H1 ALA A 1 2.091 -0.101 -9.302 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.550 -1.735 -9.349 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.003 -1.303 -8.798 1.00 0.00 H new ATOM 0 HA ALA A 1 3.594 -0.671 -7.460 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.199 0.302 -5.651 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.971 1.179 -7.182 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.736 0.025 -6.626 1.00 25.00 H new ATOM 13 N THR A 2 2.675 -2.326 -5.430 1.00 25.00 N ATOM 14 CA THR A 2 2.541 -3.587 -4.691 1.00 25.00 C ATOM 15 C THR A 2 1.540 -3.487 -3.543 1.00 25.00 C ATOM 16 O THR A 2 1.236 -2.395 -3.056 1.00 25.00 O ATOM 17 CB THR A 2 3.901 -4.072 -4.125 1.00 25.00 C ATOM 18 OG1 THR A 2 3.711 -5.365 -3.562 1.00 25.00 O ATOM 19 CG2 THR A 2 4.432 -3.144 -3.031 1.00 25.00 C ATOM 0 H THR A 2 3.023 -1.544 -4.876 1.00 25.00 H new ATOM 0 HA THR A 2 2.171 -4.311 -5.417 1.00 25.00 H new ATOM 0 HB THR A 2 4.625 -4.084 -4.939 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.582 -5.792 -3.423 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.386 -3.523 -2.664 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.572 -2.143 -3.439 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.717 -3.104 -2.209 1.00 25.00 H new ATOM 27 N CYS A 3 1.015 -4.641 -3.158 1.00 25.00 N ATOM 28 CA CYS A 3 0.086 -4.794 -2.045 1.00 25.00 C ATOM 29 C CYS A 3 0.813 -5.504 -0.882 1.00 25.00 C ATOM 30 O CYS A 3 0.193 -5.919 0.095 1.00 25.00 O ATOM 31 CB CYS A 3 -1.121 -5.609 -2.532 1.00 25.00 C ATOM 32 SG CYS A 3 -2.567 -5.590 -1.429 1.00 25.00 S ATOM 0 H CYS A 3 1.229 -5.523 -3.624 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.266 -3.826 -1.687 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.424 -5.231 -3.508 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.807 -6.643 -2.675 1.00 25.00 H new ATOM 37 N ASP A 4 2.120 -5.683 -1.032 1.00 25.00 N ATOM 38 CA ASP A 4 2.939 -6.404 -0.048 1.00 25.00 C ATOM 39 C ASP A 4 3.022 -5.722 1.310 1.00 25.00 C ATOM 40 O ASP A 4 2.916 -4.504 1.425 1.00 25.00 O ATOM 41 CB ASP A 4 4.381 -6.536 -0.548 1.00 25.00 C ATOM 42 CG ASP A 4 4.526 -7.554 -1.650 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.870 -8.611 -1.570 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.303 -7.300 -2.597 1.00 25.00 O ATOM 0 H ASP A 4 2.646 -5.336 -1.834 1.00 25.00 H new ATOM 0 HA ASP A 4 2.443 -7.368 0.069 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.726 -5.567 -0.907 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.026 -6.815 0.285 1.00 25.00 H new ATOM 49 N LEU A 5 3.345 -6.522 2.318 1.00 25.00 N ATOM 50 CA LEU A 5 3.642 -6.028 3.664 1.00 25.00 C ATOM 51 C LEU A 5 5.118 -6.280 3.916 1.00 25.00 C ATOM 52 O LEU A 5 5.555 -6.769 4.951 1.00 25.00 O ATOM 53 CB LEU A 5 2.760 -6.744 4.704 1.00 25.00 C ATOM 54 CG LEU A 5 2.802 -8.289 4.658 1.00 25.00 C ATOM 55 CD1 LEU A 5 2.933 -8.887 6.052 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.543 -8.847 3.980 1.00 25.00 C ATOM 0 H LEU A 5 3.410 -7.536 2.229 1.00 25.00 H new ATOM 0 HA LEU A 5 3.426 -4.963 3.750 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.064 -6.419 5.699 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.728 -6.421 4.564 1.00 25.00 H new ATOM 0 HG LEU A 5 3.681 -8.569 4.077 1.00 25.00 H new ATOM 0 HD11 LEU A 5 2.959 -9.974 5.980 1.00 25.00 H new ATOM 0 HD12 LEU A 5 3.853 -8.531 6.515 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.080 -8.584 6.660 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.594 -9.936 3.958 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.660 -8.536 4.539 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.480 -8.466 2.961 1.00 25.00 H new ATOM 68 N LEU A 6 5.869 -5.929 2.896 1.00 25.00 N ATOM 69 CA LEU A 6 7.309 -6.172 2.849 1.00 25.00 C ATOM 70 C LEU A 6 8.054 -5.160 3.705 1.00 25.00 C ATOM 71 O LEU A 6 9.073 -5.458 4.310 1.00 25.00 O ATOM 72 CB LEU A 6 7.794 -6.074 1.395 1.00 25.00 C ATOM 73 CG LEU A 6 9.276 -6.398 1.125 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.624 -7.842 1.499 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.578 -6.161 -0.353 1.00 25.00 C ATOM 0 H LEU A 6 5.503 -5.463 2.066 1.00 25.00 H new ATOM 0 HA LEU A 6 7.509 -7.169 3.240 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.185 -6.746 0.790 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.599 -5.062 1.041 1.00 25.00 H new ATOM 0 HG LEU A 6 9.885 -5.743 1.748 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.678 -8.027 1.293 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.429 -8.000 2.560 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.013 -8.527 0.911 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.625 -6.388 -0.551 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.945 -6.807 -0.962 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.379 -5.119 -0.602 1.00 25.00 H new ATOM 87 N SER A 7 7.530 -3.946 3.733 1.00 25.00 N ATOM 88 CA SER A 7 8.174 -2.836 4.430 1.00 25.00 C ATOM 89 C SER A 7 7.788 -2.725 5.892 1.00 25.00 C ATOM 90 O SER A 7 8.063 -1.725 6.548 1.00 25.00 O ATOM 91 CB SER A 7 7.787 -1.543 3.741 1.00 25.00 C ATOM 92 OG SER A 7 8.027 -1.636 2.346 1.00 25.00 O ATOM 0 H SER A 7 6.652 -3.699 3.277 1.00 25.00 H new ATOM 0 HA SER A 7 9.247 -3.024 4.394 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.734 -1.328 3.922 1.00 25.00 H new ATOM 0 HB3 SER A 7 8.358 -0.715 4.160 1.00 25.00 H new ATOM 0 HG SER A 7 7.771 -0.795 1.913 1.00 25.00 H new ATOM 98 N GLY A 8 7.094 -3.732 6.373 1.00 25.00 N ATOM 99 CA GLY A 8 6.557 -3.701 7.709 1.00 25.00 C ATOM 100 C GLY A 8 5.067 -3.582 7.545 1.00 25.00 C ATOM 101 O GLY A 8 4.409 -4.396 6.903 1.00 25.00 O ATOM 0 H GLY A 8 6.889 -4.585 5.853 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.820 -4.605 8.258 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.958 -2.858 8.273 1.00 25.00 H new ATOM 105 N THR A 9 4.536 -2.560 8.179 1.00 25.00 N ATOM 106 CA THR A 9 3.134 -2.237 8.137 1.00 25.00 C ATOM 107 C THR A 9 2.505 -2.181 6.756 1.00 25.00 C ATOM 108 O THR A 9 3.159 -2.089 5.722 1.00 25.00 O ATOM 109 CB THR A 9 2.892 -0.914 8.889 1.00 25.00 C ATOM 110 OG1 THR A 9 1.861 -0.135 8.284 1.00 25.00 O ATOM 111 CG2 THR A 9 4.153 -0.037 8.985 1.00 25.00 C ATOM 0 H THR A 9 5.084 -1.917 8.751 1.00 25.00 H new ATOM 0 HA THR A 9 2.632 -3.073 8.625 1.00 25.00 H new ATOM 0 HB THR A 9 2.592 -1.218 9.892 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.737 0.694 8.791 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.918 0.880 9.525 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.935 -0.581 9.516 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.501 0.212 7.982 1.00 25.00 H new ATOM 119 N GLY A 10 1.193 -2.288 6.798 1.00 25.00 N ATOM 120 CA GLY A 10 0.393 -2.432 5.591 1.00 25.00 C ATOM 121 C GLY A 10 -0.145 -3.845 5.472 1.00 25.00 C ATOM 122 O GLY A 10 -0.671 -4.254 4.437 1.00 25.00 O ATOM 0 H GLY A 10 0.650 -2.278 7.662 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.434 -1.723 5.610 1.00 25.00 H new ATOM 0 HA3 GLY A 10 0.998 -2.193 4.717 1.00 25.00 H new ATOM 126 N VAL A 11 -0.053 -4.579 6.577 1.00 25.00 N ATOM 127 CA VAL A 11 -0.581 -5.939 6.673 1.00 25.00 C ATOM 128 C VAL A 11 -2.069 -5.905 6.380 1.00 25.00 C ATOM 129 O VAL A 11 -2.621 -6.752 5.678 1.00 25.00 O ATOM 130 CB VAL A 11 -0.323 -6.507 8.077 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.766 -7.975 8.171 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.165 -6.368 8.459 1.00 25.00 C ATOM 0 H VAL A 11 0.391 -4.248 7.434 1.00 25.00 H new ATOM 0 HA VAL A 11 -0.082 -6.583 5.949 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.917 -5.928 8.784 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.571 -8.350 9.176 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.832 -8.048 7.957 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -0.209 -8.570 7.447 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.324 -6.777 9.457 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.777 -6.914 7.741 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.446 -5.315 8.449 1.00 25.00 H new ATOM 142 N LYS A 12 -2.689 -4.828 6.828 1.00 25.00 N ATOM 143 CA LYS A 12 -4.021 -4.481 6.405 1.00 25.00 C ATOM 144 C LYS A 12 -3.842 -3.936 4.991 1.00 25.00 C ATOM 145 O LYS A 12 -3.396 -2.805 4.807 1.00 25.00 O ATOM 146 CB LYS A 12 -4.580 -3.410 7.330 1.00 25.00 C ATOM 147 CG LYS A 12 -4.937 -3.897 8.747 1.00 25.00 C ATOM 148 CD LYS A 12 -6.124 -4.875 8.762 1.00 25.00 C ATOM 149 CE LYS A 12 -6.523 -5.221 10.202 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.678 -6.195 10.260 1.00 25.00 N ATOM 0 H LYS A 12 -2.278 -4.174 7.494 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.713 -5.322 6.431 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.850 -2.605 7.412 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.473 -2.985 6.872 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.067 -4.383 9.189 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.174 -3.036 9.373 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.973 -4.433 8.240 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.859 -5.785 8.224 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.665 -5.647 10.722 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.794 -4.307 10.731 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.911 -6.398 11.253 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.506 -5.780 9.788 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.412 -7.078 9.779 1.00 25.00 H new ATOM 164 N HIS A 13 -4.145 -4.764 4.002 1.00 25.00 N ATOM 165 CA HIS A 13 -3.877 -4.458 2.589 1.00 25.00 C ATOM 166 C HIS A 13 -4.627 -3.262 1.998 1.00 25.00 C ATOM 167 O HIS A 13 -4.408 -2.897 0.842 1.00 25.00 O ATOM 168 CB HIS A 13 -4.145 -5.708 1.751 1.00 25.00 C ATOM 169 CG HIS A 13 -3.069 -6.744 1.870 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.178 -8.039 1.353 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.829 -6.700 2.428 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.049 -8.694 1.604 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.232 -7.905 2.248 1.00 25.00 N ATOM 0 H HIS A 13 -4.585 -5.672 4.149 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.830 -4.156 2.556 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.096 -6.145 2.057 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.248 -5.420 0.705 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.989 -8.418 0.864 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.393 -5.849 2.930 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.841 -9.715 1.321 1.00 25.00 H new ATOM 182 N SER A 14 -5.415 -2.581 2.814 1.00 25.00 N ATOM 183 CA SER A 14 -6.038 -1.323 2.425 1.00 25.00 C ATOM 184 C SER A 14 -4.994 -0.257 2.127 1.00 25.00 C ATOM 185 O SER A 14 -5.268 0.740 1.475 1.00 25.00 O ATOM 186 CB SER A 14 -6.941 -0.851 3.558 1.00 25.00 C ATOM 187 OG SER A 14 -7.065 -1.883 4.531 1.00 25.00 O ATOM 0 H SER A 14 -5.641 -2.882 3.762 1.00 25.00 H new ATOM 0 HA SER A 14 -6.619 -1.487 1.517 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.527 0.047 4.016 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.923 -0.586 3.167 1.00 25.00 H new ATOM 0 HG SER A 14 -7.645 -1.578 5.260 1.00 25.00 H new ATOM 193 N ALA A 15 -3.782 -0.516 2.577 1.00 25.00 N ATOM 194 CA ALA A 15 -2.649 0.346 2.343 1.00 25.00 C ATOM 195 C ALA A 15 -2.405 0.622 0.858 1.00 25.00 C ATOM 196 O ALA A 15 -2.095 1.744 0.469 1.00 25.00 O ATOM 197 CB ALA A 15 -1.398 -0.256 2.994 1.00 25.00 C ATOM 0 H ALA A 15 -3.557 -1.347 3.125 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.875 1.310 2.800 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.544 0.398 2.815 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.559 -0.357 4.067 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.200 -1.237 2.563 1.00 25.00 H new ATOM 203 N CYS A 16 -2.580 -0.392 0.028 1.00 25.00 N ATOM 204 CA CYS A 16 -2.426 -0.229 -1.417 1.00 25.00 C ATOM 205 C CYS A 16 -3.452 0.741 -1.966 1.00 25.00 C ATOM 206 O CYS A 16 -3.146 1.635 -2.760 1.00 25.00 O ATOM 207 CB CYS A 16 -2.557 -1.588 -2.115 1.00 25.00 C ATOM 208 SG CYS A 16 -3.439 -1.547 -3.715 1.00 25.00 S ATOM 0 H CYS A 16 -2.828 -1.336 0.324 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.434 0.179 -1.612 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.559 -1.995 -2.277 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.077 -2.275 -1.447 1.00 25.00 H new ATOM 213 N ALA A 17 -4.669 0.580 -1.494 1.00 25.00 N ATOM 214 CA ALA A 17 -5.773 1.421 -1.929 1.00 25.00 C ATOM 215 C ALA A 17 -5.517 2.859 -1.519 1.00 25.00 C ATOM 216 O ALA A 17 -5.741 3.790 -2.286 1.00 25.00 O ATOM 217 CB ALA A 17 -7.103 0.913 -1.353 1.00 25.00 C ATOM 0 H ALA A 17 -4.924 -0.128 -0.805 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.844 1.376 -3.016 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.915 1.557 -1.691 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.282 -0.107 -1.695 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.057 0.928 -0.264 1.00 25.00 H new ATOM 223 N ALA A 18 -4.998 3.014 -0.316 1.00 25.00 N ATOM 224 CA ALA A 18 -4.681 4.327 0.225 1.00 25.00 C ATOM 225 C ALA A 18 -3.553 4.985 -0.553 1.00 25.00 C ATOM 226 O ALA A 18 -3.580 6.179 -0.813 1.00 25.00 O ATOM 227 CB ALA A 18 -4.319 4.212 1.711 1.00 25.00 C ATOM 0 H ALA A 18 -4.784 2.240 0.313 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.564 4.959 0.126 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.084 5.200 2.106 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.163 3.794 2.260 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.453 3.560 1.825 1.00 25.00 H new ATOM 233 N HIS A 19 -2.578 4.195 -0.961 1.00 25.00 N ATOM 234 CA HIS A 19 -1.455 4.705 -1.710 1.00 25.00 C ATOM 235 C HIS A 19 -1.923 5.307 -3.028 1.00 25.00 C ATOM 236 O HIS A 19 -1.377 6.296 -3.502 1.00 25.00 O ATOM 237 CB HIS A 19 -0.410 3.616 -1.958 1.00 25.00 C ATOM 238 CG HIS A 19 0.907 4.159 -2.418 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.867 4.690 -1.552 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.452 4.289 -3.657 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.905 5.107 -2.267 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.676 4.874 -3.532 1.00 25.00 N ATOM 0 H HIS A 19 -2.545 3.191 -0.783 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.985 5.488 -1.115 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.261 3.048 -1.040 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.790 2.920 -2.705 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.992 3.980 -4.584 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.797 5.566 -1.867 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.310 5.094 -4.300 1.00 25.00 H new ATOM 251 N CYS A 20 -2.956 4.713 -3.601 1.00 25.00 N ATOM 252 CA CYS A 20 -3.550 5.225 -4.826 1.00 25.00 C ATOM 253 C CYS A 20 -4.423 6.453 -4.551 1.00 25.00 C ATOM 254 O CYS A 20 -4.387 7.418 -5.304 1.00 25.00 O ATOM 255 CB CYS A 20 -4.391 4.138 -5.480 1.00 25.00 C ATOM 256 SG CYS A 20 -3.421 2.674 -5.964 1.00 25.00 S ATOM 0 H CYS A 20 -3.403 3.872 -3.236 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.743 5.524 -5.495 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.178 3.833 -4.791 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.882 4.549 -6.362 1.00 25.00 H new ATOM 261 N LEU A 21 -5.173 6.427 -3.454 1.00 25.00 N ATOM 262 CA LEU A 21 -6.029 7.557 -3.066 1.00 25.00 C ATOM 263 C LEU A 21 -5.195 8.825 -2.879 1.00 25.00 C ATOM 264 O LEU A 21 -5.614 9.912 -3.249 1.00 25.00 O ATOM 265 CB LEU A 21 -6.760 7.251 -1.750 1.00 25.00 C ATOM 266 CG LEU A 21 -8.002 6.349 -1.758 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.422 6.037 -0.320 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.166 7.008 -2.486 1.00 25.00 C ATOM 0 H LEU A 21 -5.209 5.635 -2.812 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.756 7.712 -3.863 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.035 6.799 -1.073 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.054 8.205 -1.312 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.743 5.430 -2.284 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.304 5.397 -0.329 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.608 5.526 0.194 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.654 6.966 0.201 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.028 6.341 -2.472 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.423 7.944 -1.989 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.881 7.211 -3.518 1.00 25.00 H new ATOM 280 N LEU A 22 -3.985 8.667 -2.357 1.00 25.00 N ATOM 281 CA LEU A 22 -3.067 9.794 -2.151 1.00 25.00 C ATOM 282 C LEU A 22 -2.638 10.467 -3.458 1.00 25.00 C ATOM 283 O LEU A 22 -2.222 11.615 -3.453 1.00 25.00 O ATOM 284 CB LEU A 22 -1.814 9.321 -1.404 1.00 25.00 C ATOM 285 CG LEU A 22 -1.983 9.016 0.094 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.733 8.304 0.611 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.221 10.294 0.903 1.00 25.00 C ATOM 0 H LEU A 22 -3.609 7.765 -2.065 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.614 10.532 -1.564 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.443 8.422 -1.896 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.044 10.085 -1.512 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.856 8.375 0.215 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.851 8.087 1.673 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.592 7.372 0.063 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.137 8.945 0.466 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.336 10.041 1.957 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.371 10.965 0.781 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.126 10.787 0.547 1.00 25.00 H new ATOM 299 N ARG A 23 -2.767 9.769 -4.581 1.00 25.00 N ATOM 300 CA ARG A 23 -2.440 10.357 -5.888 1.00 25.00 C ATOM 301 C ARG A 23 -3.642 11.079 -6.482 1.00 25.00 C ATOM 302 O ARG A 23 -3.592 11.532 -7.618 1.00 25.00 O ATOM 303 CB ARG A 23 -2.014 9.283 -6.886 1.00 25.00 C ATOM 304 CG ARG A 23 -0.879 8.386 -6.429 1.00 25.00 C ATOM 305 CD ARG A 23 -0.186 7.774 -7.644 1.00 25.00 C ATOM 306 NE ARG A 23 -1.162 7.194 -8.585 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.902 6.797 -9.823 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.299 6.859 -10.345 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.879 6.335 -10.550 1.00 25.00 N ATOM 0 H ARG A 23 -3.092 8.803 -4.620 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.624 11.058 -5.716 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.878 8.659 -7.114 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.718 9.771 -7.815 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.163 8.960 -5.841 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.264 7.598 -5.782 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.402 8.538 -8.152 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.510 7.001 -7.317 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.121 7.089 -8.254 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.076 7.223 -9.794 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.456 6.543 -11.302 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.822 6.284 -10.164 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.701 6.024 -11.505 1.00 25.00 H new ATOM 323 N GLY A 24 -4.744 11.104 -5.751 1.00 25.00 N ATOM 324 CA GLY A 24 -5.970 11.693 -6.261 1.00 25.00 C ATOM 325 C GLY A 24 -6.777 10.713 -7.095 1.00 25.00 C ATOM 326 O GLY A 24 -7.717 11.112 -7.778 1.00 25.00 O ATOM 0 H GLY A 24 -4.815 10.725 -4.807 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.577 12.042 -5.426 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.727 12.567 -6.866 1.00 25.00 H new ATOM 330 N ASN A 25 -6.426 9.433 -7.040 1.00 25.00 N ATOM 331 CA ASN A 25 -7.180 8.405 -7.762 1.00 25.00 C ATOM 332 C ASN A 25 -8.366 7.980 -6.907 1.00 25.00 C ATOM 333 O ASN A 25 -8.384 8.203 -5.706 1.00 25.00 O ATOM 334 CB ASN A 25 -6.326 7.158 -8.049 1.00 25.00 C ATOM 335 CG ASN A 25 -5.174 7.431 -8.980 1.00 25.00 C ATOM 336 OD1 ASN A 25 -4.046 7.028 -8.708 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.435 8.079 -10.081 1.00 25.00 N ATOM 0 H ASN A 25 -5.630 9.080 -6.508 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.499 8.831 -8.714 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.940 6.765 -7.108 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.959 6.383 -8.482 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.689 8.267 -10.751 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.385 8.398 -10.272 1.00 25.00 H new ATOM 344 N ARG A 26 -9.316 7.295 -7.526 1.00 25.00 N ATOM 345 CA ARG A 26 -10.494 6.748 -6.851 1.00 25.00 C ATOM 346 C ARG A 26 -10.129 5.693 -5.807 1.00 25.00 C ATOM 347 O ARG A 26 -10.938 5.359 -4.952 1.00 25.00 O ATOM 348 CB ARG A 26 -11.437 6.142 -7.891 1.00 25.00 C ATOM 349 CG ARG A 26 -12.606 7.042 -8.407 1.00 25.00 C ATOM 350 CD ARG A 26 -12.325 8.559 -8.459 1.00 25.00 C ATOM 351 NE ARG A 26 -11.219 8.927 -9.362 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.475 10.021 -9.242 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.678 10.905 -8.298 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.496 10.228 -10.068 1.00 25.00 N ATOM 0 H ARG A 26 -9.294 7.098 -8.527 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.984 7.567 -6.325 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.840 5.838 -8.751 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.870 5.236 -7.467 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.878 6.709 -9.409 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.474 6.876 -7.769 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.230 9.076 -8.778 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -12.094 8.911 -7.454 1.00 25.00 H new ATOM 0 HE ARG A 26 -11.010 8.296 -10.135 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.429 10.766 -7.622 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.085 11.733 -8.239 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.300 9.552 -10.806 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.922 11.067 -9.979 1.00 25.00 H new ATOM 368 N GLY A 27 -8.918 5.157 -5.885 1.00 25.00 N ATOM 369 CA GLY A 27 -8.459 4.178 -4.916 1.00 25.00 C ATOM 370 C GLY A 27 -7.693 3.120 -5.664 1.00 25.00 C ATOM 371 O GLY A 27 -7.351 3.336 -6.818 1.00 25.00 O ATOM 0 H GLY A 27 -8.238 5.385 -6.610 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.825 4.650 -4.165 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.304 3.737 -4.388 1.00 25.00 H new ATOM 375 N GLY A 28 -7.438 1.982 -5.043 1.00 25.00 N ATOM 376 CA GLY A 28 -6.745 0.894 -5.715 1.00 25.00 C ATOM 377 C GLY A 28 -7.270 -0.434 -5.228 1.00 25.00 C ATOM 378 O GLY A 28 -8.028 -0.466 -4.256 1.00 25.00 O ATOM 0 H GLY A 28 -7.699 1.786 -4.077 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.883 0.975 -6.793 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.674 0.962 -5.525 1.00 25.00 H new ATOM 382 N TYR A 29 -6.910 -1.516 -5.899 1.00 25.00 N ATOM 383 CA TYR A 29 -7.296 -2.843 -5.504 1.00 25.00 C ATOM 384 C TYR A 29 -6.089 -3.754 -5.642 1.00 25.00 C ATOM 385 O TYR A 29 -5.131 -3.399 -6.332 1.00 25.00 O ATOM 386 CB TYR A 29 -8.498 -3.353 -6.306 1.00 25.00 C ATOM 387 CG TYR A 29 -8.285 -3.389 -7.803 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.575 -2.262 -8.604 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.813 -4.558 -8.436 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.406 -2.308 -10.014 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.645 -4.604 -9.844 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.948 -3.483 -10.619 1.00 25.00 C ATOM 393 OH TYR A 29 -7.794 -3.538 -11.982 1.00 25.00 O ATOM 0 H TYR A 29 -6.335 -1.488 -6.741 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.622 -2.832 -4.464 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.747 -4.357 -5.963 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.358 -2.719 -6.089 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.930 -1.354 -8.139 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.577 -5.428 -7.842 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.630 -1.440 -10.616 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.283 -5.505 -10.316 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.467 -4.425 -12.239 1.00 25.00 H new ATOM 403 N CYS A 30 -6.113 -4.892 -4.966 1.00 25.00 N ATOM 404 CA CYS A 30 -5.000 -5.829 -5.015 1.00 25.00 C ATOM 405 C CYS A 30 -5.352 -7.076 -5.813 1.00 25.00 C ATOM 406 O CYS A 30 -6.357 -7.729 -5.552 1.00 25.00 O ATOM 407 CB CYS A 30 -4.581 -6.243 -3.606 1.00 25.00 C ATOM 408 SG CYS A 30 -4.061 -4.837 -2.578 1.00 25.00 S ATOM 0 H CYS A 30 -6.891 -5.190 -4.377 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.174 -5.317 -5.509 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.413 -6.753 -3.120 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.763 -6.960 -3.672 1.00 25.00 H new ATOM 413 N ASN A 31 -4.487 -7.419 -6.750 1.00 25.00 N ATOM 414 CA ASN A 31 -4.618 -8.654 -7.514 1.00 25.00 C ATOM 415 C ASN A 31 -4.093 -9.789 -6.642 1.00 25.00 C ATOM 416 O ASN A 31 -3.321 -9.552 -5.713 1.00 25.00 O ATOM 417 CB ASN A 31 -3.793 -8.589 -8.806 1.00 25.00 C ATOM 418 CG ASN A 31 -4.370 -7.635 -9.819 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.525 -7.272 -9.752 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.571 -7.248 -10.775 1.00 25.00 N ATOM 0 H ASN A 31 -3.676 -6.855 -7.005 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.662 -8.810 -7.787 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.774 -8.285 -8.566 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.734 -9.585 -9.244 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.912 -6.618 -11.501 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.605 -7.576 -10.797 1.00 25.00 H new ATOM 427 N GLY A 32 -4.439 -11.023 -6.990 1.00 25.00 N ATOM 428 CA GLY A 32 -3.987 -12.189 -6.236 1.00 25.00 C ATOM 429 C GLY A 32 -2.492 -12.483 -6.265 1.00 25.00 C ATOM 430 O GLY A 32 -2.049 -13.445 -5.664 1.00 25.00 O ATOM 0 H GLY A 32 -5.032 -11.243 -7.790 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.289 -12.060 -5.197 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.514 -13.065 -6.615 1.00 25.00 H new ATOM 434 N ARG A 33 -1.711 -11.642 -6.936 1.00 25.00 N ATOM 435 CA ARG A 33 -0.269 -11.759 -6.969 1.00 25.00 C ATOM 436 C ARG A 33 0.391 -10.603 -6.218 1.00 25.00 C ATOM 437 O ARG A 33 1.526 -10.253 -6.491 1.00 25.00 O ATOM 438 CB ARG A 33 0.259 -11.857 -8.407 1.00 25.00 C ATOM 439 CG ARG A 33 -0.169 -13.134 -9.121 1.00 25.00 C ATOM 440 CD ARG A 33 0.627 -13.325 -10.408 1.00 25.00 C ATOM 441 NE ARG A 33 0.271 -14.585 -11.087 1.00 25.00 N ATOM 442 CZ ARG A 33 0.881 -15.076 -12.161 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.882 -14.460 -12.743 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.475 -16.211 -12.660 1.00 25.00 N ATOM 0 H ARG A 33 -2.071 -10.855 -7.475 1.00 25.00 H new ATOM 0 HA ARG A 33 -0.004 -12.687 -6.462 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.093 -10.996 -8.975 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.348 -11.805 -8.391 1.00 25.00 H new ATOM 0 HG2 ARG A 33 -0.019 -13.991 -8.464 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.234 -13.089 -9.349 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.442 -12.486 -11.078 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.693 -13.323 -10.180 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.505 -15.123 -10.702 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.219 -13.571 -12.373 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.324 -14.870 -13.566 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.302 -16.710 -12.226 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.934 -16.599 -13.484 1.00 25.00 H new ATOM 458 N ALA A 34 -0.371 -10.008 -5.304 1.00 25.00 N ATOM 459 CA ALA A 34 0.075 -8.917 -4.431 1.00 25.00 C ATOM 460 C ALA A 34 0.465 -7.692 -5.239 1.00 25.00 C ATOM 461 O ALA A 34 1.259 -6.863 -4.822 1.00 25.00 O ATOM 462 CB ALA A 34 1.222 -9.372 -3.504 1.00 25.00 C ATOM 0 H ALA A 34 -1.342 -10.276 -5.143 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.765 -8.637 -3.795 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.529 -8.540 -2.870 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.879 -10.197 -2.879 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.068 -9.701 -4.107 1.00 25.00 H new ATOM 468 N ILE A 35 -0.174 -7.553 -6.384 1.00 25.00 N ATOM 469 CA ILE A 35 0.025 -6.371 -7.218 1.00 25.00 C ATOM 470 C ILE A 35 -1.078 -5.404 -6.875 1.00 25.00 C ATOM 471 O ILE A 35 -2.217 -5.792 -6.695 1.00 25.00 O ATOM 472 CB ILE A 35 -0.026 -6.678 -8.719 1.00 25.00 C ATOM 473 CG1 ILE A 35 0.985 -7.793 -9.040 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.270 -5.386 -9.568 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.119 -8.099 -10.505 1.00 25.00 C ATOM 0 H ILE A 35 -0.832 -8.235 -6.761 1.00 25.00 H new ATOM 0 HA ILE A 35 1.017 -5.966 -7.020 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.028 -7.016 -8.983 1.00 25.00 H new ATOM 0 HG12 ILE A 35 1.961 -7.506 -8.649 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.686 -8.701 -8.516 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.228 -5.631 -10.629 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.475 -4.623 -9.342 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.262 -5.008 -9.322 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.850 -8.895 -10.645 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.155 -8.419 -10.900 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.450 -7.206 -11.035 1.00 25.00 H new ATOM 487 N CYS A 36 -0.712 -4.149 -6.795 1.00 25.00 N ATOM 488 CA CYS A 36 -1.643 -3.065 -6.487 1.00 25.00 C ATOM 489 C CYS A 36 -1.933 -2.307 -7.773 1.00 25.00 C ATOM 490 O CYS A 36 -0.998 -1.878 -8.467 1.00 25.00 O ATOM 491 CB CYS A 36 -1.037 -2.126 -5.449 1.00 25.00 C ATOM 492 SG CYS A 36 -2.105 -0.725 -4.998 1.00 25.00 S ATOM 0 H CYS A 36 0.248 -3.837 -6.941 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.566 -3.473 -6.076 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.806 -2.697 -4.550 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.092 -1.740 -5.832 1.00 25.00 H new ATOM 497 N VAL A 37 -3.210 -2.160 -8.094 1.00 25.00 N ATOM 498 CA VAL A 37 -3.646 -1.546 -9.323 1.00 25.00 C ATOM 499 C VAL A 37 -4.577 -0.417 -8.939 1.00 25.00 C ATOM 500 O VAL A 37 -5.689 -0.619 -8.452 1.00 25.00 O ATOM 501 CB VAL A 37 -4.389 -2.560 -10.216 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.833 -1.897 -11.532 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.488 -3.767 -10.524 1.00 25.00 C ATOM 0 H VAL A 37 -3.976 -2.470 -7.496 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.790 -1.183 -9.891 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.272 -2.903 -9.677 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.356 -2.628 -12.149 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.501 -1.064 -11.312 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -3.958 -1.529 -12.068 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.028 -4.473 -11.155 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.591 -3.429 -11.043 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.205 -4.257 -9.592 1.00 25.00 H new ATOM 513 N CYS A 38 -4.068 0.780 -9.114 1.00 25.00 N ATOM 514 CA CYS A 38 -4.836 1.993 -8.865 1.00 25.00 C ATOM 515 C CYS A 38 -5.936 2.133 -9.913 1.00 25.00 C ATOM 516 O CYS A 38 -5.779 1.707 -11.054 1.00 25.00 O ATOM 517 CB CYS A 38 -3.927 3.226 -8.924 1.00 25.00 C ATOM 518 SG CYS A 38 -2.552 3.208 -7.721 1.00 25.00 S ATOM 0 H CYS A 38 -3.113 0.948 -9.432 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.278 1.922 -7.871 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.513 3.310 -9.929 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.532 4.117 -8.753 1.00 25.00 H new ATOM 523 N ARG A 39 -7.033 2.763 -9.518 1.00 25.00 N ATOM 524 CA ARG A 39 -8.124 3.074 -10.417 1.00 25.00 C ATOM 525 C ARG A 39 -7.795 4.428 -11.025 1.00 25.00 C ATOM 526 O ARG A 39 -6.770 5.016 -10.675 1.00 25.00 O ATOM 527 CB ARG A 39 -9.447 3.131 -9.642 1.00 25.00 C ATOM 528 CG ARG A 39 -9.848 1.791 -9.034 1.00 25.00 C ATOM 529 CD ARG A 39 -11.170 1.899 -8.279 1.00 25.00 C ATOM 530 NE ARG A 39 -11.631 0.582 -7.800 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.289 0.017 -6.646 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.490 0.600 -5.789 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.762 -1.160 -6.351 1.00 25.00 N ATOM 0 H ARG A 39 -7.188 3.073 -8.558 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.239 2.315 -11.191 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.363 3.872 -8.847 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.238 3.470 -10.311 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -9.937 1.043 -9.822 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.066 1.448 -8.356 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.051 2.574 -7.431 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.927 2.335 -8.930 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.266 0.061 -8.405 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.105 1.522 -5.996 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.252 0.133 -4.914 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.386 -1.636 -7.002 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.508 -1.605 -5.469 1.00 25.00 H new ATOM 547 N ASN A 40 -8.671 4.930 -11.886 1.00 25.00 N ATOM 548 CA ASN A 40 -8.532 6.251 -12.443 1.00 25.00 C ATOM 549 C ASN A 40 -8.498 7.290 -11.332 1.00 25.00 C ATOM 550 O ASN A 40 -7.973 8.387 -11.563 1.00 25.00 O ATOM 551 CB ASN A 40 -9.662 6.566 -13.445 1.00 25.00 C ATOM 552 CG ASN A 40 -11.046 6.578 -12.806 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.334 7.333 -11.892 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.910 5.735 -13.304 1.00 25.00 N ATOM 555 OXT ASN A 40 -8.996 6.985 -10.232 1.00 25.00 O ATOM 0 H ASN A 40 -9.495 4.425 -12.212 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.589 6.286 -12.989 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.472 7.537 -13.903 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.645 5.827 -14.246 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.858 5.694 -12.929 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.637 5.117 -14.068 1.00 25.00 H new