USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=6 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+ -120:sc= 0.187 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 159:sc= 1.26 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0603 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.449 X(o=-0.45,f=0.031) USER MOD Single : A 14 SER OG : rot 180:sc= 0.135 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.14 K(o=1.1,f=-6.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0238 K(o=-0.024,f=-1.6!) USER MOD Single : A 40 ASN : amide:sc= -0.159 K(o=-0.16,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.290 -0.683 -8.588 1.00 0.00 N ATOM 2 CA ALA A 1 2.573 -0.612 -7.121 1.00 25.00 C ATOM 3 C ALA A 1 2.345 -1.977 -6.494 1.00 25.00 C ATOM 4 O ALA A 1 1.885 -2.873 -7.186 1.00 25.00 O ATOM 5 CB ALA A 1 1.675 0.468 -6.450 1.00 25.00 C ATOM 0 H1 ALA A 1 3.146 -0.427 -9.120 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.002 -1.650 -8.840 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.524 -0.021 -8.826 1.00 0.00 H new ATOM 0 HA ALA A 1 3.613 -0.326 -6.965 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.891 0.509 -5.382 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.878 1.440 -6.899 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.626 0.212 -6.598 1.00 25.00 H new ATOM 13 N THR A 2 2.659 -2.147 -5.215 1.00 25.00 N ATOM 14 CA THR A 2 2.514 -3.451 -4.561 1.00 25.00 C ATOM 15 C THR A 2 1.506 -3.433 -3.414 1.00 25.00 C ATOM 16 O THR A 2 1.201 -2.382 -2.847 1.00 25.00 O ATOM 17 CB THR A 2 3.871 -3.974 -4.024 1.00 25.00 C ATOM 18 OG1 THR A 2 3.675 -5.293 -3.531 1.00 25.00 O ATOM 19 CG2 THR A 2 4.406 -3.108 -2.879 1.00 25.00 C ATOM 0 H THR A 2 3.014 -1.406 -4.610 1.00 25.00 H new ATOM 0 HA THR A 2 2.141 -4.121 -5.335 1.00 25.00 H new ATOM 0 HB THR A 2 4.595 -3.947 -4.839 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.534 -5.764 -3.505 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.358 -3.510 -2.533 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.550 -2.087 -3.232 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.691 -3.110 -2.056 1.00 25.00 H new ATOM 27 N CYS A 3 0.972 -4.611 -3.126 1.00 25.00 N ATOM 28 CA CYS A 3 0.060 -4.857 -2.018 1.00 25.00 C ATOM 29 C CYS A 3 0.784 -5.686 -0.935 1.00 25.00 C ATOM 30 O CYS A 3 0.168 -6.155 0.025 1.00 25.00 O ATOM 31 CB CYS A 3 -1.167 -5.603 -2.550 1.00 25.00 C ATOM 32 SG CYS A 3 -2.593 -5.597 -1.425 1.00 25.00 S ATOM 0 H CYS A 3 1.168 -5.449 -3.674 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.263 -3.917 -1.571 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.466 -5.157 -3.498 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.888 -6.636 -2.758 1.00 25.00 H new ATOM 37 N ASP A 4 2.075 -5.918 -1.145 1.00 25.00 N ATOM 38 CA ASP A 4 2.888 -6.752 -0.250 1.00 25.00 C ATOM 39 C ASP A 4 3.002 -6.199 1.161 1.00 25.00 C ATOM 40 O ASP A 4 2.943 -4.992 1.385 1.00 25.00 O ATOM 41 CB ASP A 4 4.323 -6.876 -0.783 1.00 25.00 C ATOM 42 CG ASP A 4 4.441 -7.856 -1.921 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.925 -8.980 -1.780 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.075 -7.514 -2.944 1.00 25.00 O ATOM 0 H ASP A 4 2.592 -5.537 -1.937 1.00 25.00 H new ATOM 0 HA ASP A 4 2.373 -7.712 -0.218 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.668 -5.897 -1.116 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.981 -7.187 0.028 1.00 25.00 H new ATOM 49 N LEU A 5 3.287 -7.099 2.090 1.00 25.00 N ATOM 50 CA LEU A 5 3.593 -6.744 3.476 1.00 25.00 C ATOM 51 C LEU A 5 5.063 -7.044 3.713 1.00 25.00 C ATOM 52 O LEU A 5 5.483 -7.620 4.707 1.00 25.00 O ATOM 53 CB LEU A 5 2.695 -7.527 4.443 1.00 25.00 C ATOM 54 CG LEU A 5 2.631 -9.051 4.195 1.00 25.00 C ATOM 55 CD1 LEU A 5 2.968 -9.846 5.451 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.232 -9.438 3.694 1.00 25.00 C ATOM 0 H LEU A 5 3.314 -8.102 1.907 1.00 25.00 H new ATOM 0 HA LEU A 5 3.400 -5.686 3.655 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.047 -7.355 5.460 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.685 -7.123 4.383 1.00 25.00 H new ATOM 0 HG LEU A 5 3.377 -9.295 3.438 1.00 25.00 H new ATOM 0 HD11 LEU A 5 2.911 -10.912 5.233 1.00 25.00 H new ATOM 0 HD12 LEU A 5 3.977 -9.596 5.780 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.257 -9.599 6.240 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.192 -10.513 3.521 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.489 -9.163 4.442 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.021 -8.912 2.763 1.00 25.00 H new ATOM 68 N LEU A 6 5.833 -6.622 2.733 1.00 25.00 N ATOM 69 CA LEU A 6 7.275 -6.842 2.704 1.00 25.00 C ATOM 70 C LEU A 6 7.970 -5.814 3.584 1.00 25.00 C ATOM 71 O LEU A 6 9.021 -6.055 4.158 1.00 25.00 O ATOM 72 CB LEU A 6 7.778 -6.711 1.257 1.00 25.00 C ATOM 73 CG LEU A 6 9.272 -6.982 1.000 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.661 -8.417 1.361 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.583 -6.717 -0.472 1.00 25.00 C ATOM 0 H LEU A 6 5.479 -6.112 1.924 1.00 25.00 H new ATOM 0 HA LEU A 6 7.499 -7.841 3.079 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.200 -7.395 0.636 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.554 -5.701 0.913 1.00 25.00 H new ATOM 0 HG LEU A 6 9.853 -6.314 1.636 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.723 -8.566 1.165 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.459 -8.594 2.417 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.079 -9.114 0.758 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.640 -6.907 -0.661 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.979 -7.376 -1.096 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.353 -5.679 -0.711 1.00 25.00 H new ATOM 87 N SER A 7 7.354 -4.649 3.665 1.00 25.00 N ATOM 88 CA SER A 7 7.921 -3.512 4.372 1.00 25.00 C ATOM 89 C SER A 7 7.467 -3.399 5.807 1.00 25.00 C ATOM 90 O SER A 7 7.557 -2.331 6.411 1.00 25.00 O ATOM 91 CB SER A 7 7.461 -2.253 3.666 1.00 25.00 C ATOM 92 OG SER A 7 7.726 -2.332 2.276 1.00 25.00 O ATOM 0 H SER A 7 6.445 -4.463 3.242 1.00 25.00 H new ATOM 0 HA SER A 7 9.003 -3.647 4.374 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.393 -2.108 3.830 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.969 -1.387 4.089 1.00 25.00 H new ATOM 0 HG SER A 7 7.420 -1.511 1.838 1.00 25.00 H new ATOM 98 N GLY A 8 6.853 -4.448 6.317 1.00 25.00 N ATOM 99 CA GLY A 8 6.155 -4.303 7.573 1.00 25.00 C ATOM 100 C GLY A 8 4.728 -4.157 7.129 1.00 25.00 C ATOM 101 O GLY A 8 4.152 -5.052 6.518 1.00 25.00 O ATOM 0 H GLY A 8 6.823 -5.377 5.898 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.294 -5.171 8.218 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.499 -3.432 8.131 1.00 25.00 H new ATOM 105 N THR A 9 4.136 -3.042 7.509 1.00 25.00 N ATOM 106 CA THR A 9 2.781 -2.730 7.160 1.00 25.00 C ATOM 107 C THR A 9 2.450 -2.892 5.690 1.00 25.00 C ATOM 108 O THR A 9 3.295 -2.903 4.802 1.00 25.00 O ATOM 109 CB THR A 9 2.472 -1.286 7.569 1.00 25.00 C ATOM 110 OG1 THR A 9 1.670 -0.627 6.586 1.00 25.00 O ATOM 111 CG2 THR A 9 3.739 -0.437 7.781 1.00 25.00 C ATOM 0 H THR A 9 4.594 -2.326 8.074 1.00 25.00 H new ATOM 0 HA THR A 9 2.167 -3.453 7.698 1.00 25.00 H new ATOM 0 HB THR A 9 1.936 -1.367 8.514 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.488 0.292 6.875 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.455 0.575 8.069 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.347 -0.881 8.569 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.313 -0.403 6.855 1.00 25.00 H new ATOM 119 N GLY A 10 1.162 -3.103 5.501 1.00 25.00 N ATOM 120 CA GLY A 10 0.614 -3.510 4.215 1.00 25.00 C ATOM 121 C GLY A 10 -0.236 -4.747 4.414 1.00 25.00 C ATOM 122 O GLY A 10 -1.034 -5.110 3.560 1.00 25.00 O ATOM 0 H GLY A 10 0.461 -2.998 6.235 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.015 -2.705 3.789 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.419 -3.715 3.510 1.00 25.00 H new ATOM 126 N VAL A 11 -0.117 -5.343 5.600 1.00 25.00 N ATOM 127 CA VAL A 11 -0.922 -6.505 5.999 1.00 25.00 C ATOM 128 C VAL A 11 -2.393 -6.173 5.849 1.00 25.00 C ATOM 129 O VAL A 11 -3.185 -6.928 5.281 1.00 25.00 O ATOM 130 CB VAL A 11 -0.626 -6.895 7.465 1.00 25.00 C ATOM 131 CG1 VAL A 11 -1.457 -8.115 7.896 1.00 25.00 C ATOM 132 CG2 VAL A 11 0.866 -7.184 7.663 1.00 25.00 C ATOM 0 H VAL A 11 0.541 -5.035 6.316 1.00 25.00 H new ATOM 0 HA VAL A 11 -0.665 -7.347 5.357 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.907 -6.048 8.091 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -1.226 -8.365 8.932 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -2.518 -7.882 7.806 1.00 25.00 H new ATOM 0 HG13 VAL A 11 -1.216 -8.964 7.256 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.049 -7.456 8.702 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.166 -8.007 7.014 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.445 -6.295 7.413 1.00 25.00 H new ATOM 142 N LYS A 12 -2.728 -4.968 6.268 1.00 25.00 N ATOM 143 CA LYS A 12 -4.010 -4.389 5.969 1.00 25.00 C ATOM 144 C LYS A 12 -3.886 -3.934 4.522 1.00 25.00 C ATOM 145 O LYS A 12 -3.330 -2.876 4.248 1.00 25.00 O ATOM 146 CB LYS A 12 -4.267 -3.203 6.889 1.00 25.00 C ATOM 147 CG LYS A 12 -4.618 -3.576 8.339 1.00 25.00 C ATOM 148 CD LYS A 12 -6.010 -4.216 8.464 1.00 25.00 C ATOM 149 CE LYS A 12 -6.364 -4.462 9.937 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.722 -5.103 10.100 1.00 25.00 N ATOM 0 H LYS A 12 -2.116 -4.370 6.823 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.838 -5.084 6.112 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.381 -2.568 6.896 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.081 -2.609 6.474 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.868 -4.267 8.724 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.576 -2.682 8.961 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.757 -3.565 8.009 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -6.033 -5.159 7.917 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.606 -5.102 10.389 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.344 -3.515 10.476 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.918 -5.250 11.111 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.450 -4.482 9.693 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.735 -6.019 9.608 1.00 25.00 H new ATOM 164 N HIS A 13 -4.378 -4.752 3.603 1.00 25.00 N ATOM 165 CA HIS A 13 -4.233 -4.502 2.162 1.00 25.00 C ATOM 166 C HIS A 13 -4.894 -3.217 1.673 1.00 25.00 C ATOM 167 O HIS A 13 -4.639 -2.757 0.562 1.00 25.00 O ATOM 168 CB HIS A 13 -4.756 -5.712 1.381 1.00 25.00 C ATOM 169 CG HIS A 13 -3.870 -6.918 1.488 1.00 25.00 C ATOM 170 ND1 HIS A 13 -4.326 -8.235 1.361 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.528 -7.039 1.688 1.00 25.00 C ATOM 172 CE1 HIS A 13 -3.288 -9.057 1.485 1.00 25.00 C ATOM 173 NE2 HIS A 13 -2.205 -8.356 1.683 1.00 25.00 N ATOM 0 H HIS A 13 -4.888 -5.607 3.826 1.00 25.00 H new ATOM 0 HA HIS A 13 -3.168 -4.359 1.979 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.751 -5.968 1.745 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.861 -5.440 0.331 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.836 -6.222 1.827 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -3.334 -10.135 1.430 1.00 25.00 H new ATOM 0 HE2 HIS A 13 -1.268 -8.737 1.813 1.00 25.00 H new ATOM 182 N SER A 14 -5.644 -2.576 2.552 1.00 25.00 N ATOM 183 CA SER A 14 -6.206 -1.257 2.294 1.00 25.00 C ATOM 184 C SER A 14 -5.130 -0.202 2.086 1.00 25.00 C ATOM 185 O SER A 14 -5.372 0.846 1.508 1.00 25.00 O ATOM 186 CB SER A 14 -7.085 -0.860 3.473 1.00 25.00 C ATOM 187 OG SER A 14 -7.178 -1.947 4.387 1.00 25.00 O ATOM 0 H SER A 14 -5.883 -2.955 3.469 1.00 25.00 H new ATOM 0 HA SER A 14 -6.789 -1.312 1.374 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.667 0.014 3.973 1.00 25.00 H new ATOM 0 HB3 SER A 14 -8.078 -0.581 3.121 1.00 25.00 H new ATOM 0 HG SER A 14 -7.742 -1.689 5.146 1.00 25.00 H new ATOM 193 N ALA A 15 -3.926 -0.517 2.527 1.00 25.00 N ATOM 194 CA ALA A 15 -2.778 0.345 2.359 1.00 25.00 C ATOM 195 C ALA A 15 -2.507 0.644 0.882 1.00 25.00 C ATOM 196 O ALA A 15 -2.180 1.769 0.515 1.00 25.00 O ATOM 197 CB ALA A 15 -1.547 -0.289 3.016 1.00 25.00 C ATOM 0 H ALA A 15 -3.719 -1.388 3.016 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.995 1.295 2.848 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.686 0.367 2.885 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.736 -0.432 4.080 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.342 -1.253 2.551 1.00 25.00 H new ATOM 203 N CYS A 16 -2.684 -0.359 0.037 1.00 25.00 N ATOM 204 CA CYS A 16 -2.516 -0.185 -1.402 1.00 25.00 C ATOM 205 C CYS A 16 -3.531 0.804 -1.943 1.00 25.00 C ATOM 206 O CYS A 16 -3.206 1.705 -2.717 1.00 25.00 O ATOM 207 CB CYS A 16 -2.661 -1.541 -2.108 1.00 25.00 C ATOM 208 SG CYS A 16 -3.536 -1.486 -3.710 1.00 25.00 S ATOM 0 H CYS A 16 -2.944 -1.304 0.320 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.519 0.212 -1.595 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.667 -1.959 -2.268 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.191 -2.224 -1.445 1.00 25.00 H new ATOM 213 N ALA A 17 -4.756 0.654 -1.481 1.00 25.00 N ATOM 214 CA ALA A 17 -5.844 1.523 -1.909 1.00 25.00 C ATOM 215 C ALA A 17 -5.563 2.958 -1.497 1.00 25.00 C ATOM 216 O ALA A 17 -5.766 3.892 -2.267 1.00 25.00 O ATOM 217 CB ALA A 17 -7.182 1.040 -1.328 1.00 25.00 C ATOM 0 H ALA A 17 -5.028 -0.062 -0.807 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.914 1.484 -2.996 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.982 1.702 -1.659 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.384 0.026 -1.673 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.130 1.049 -0.239 1.00 25.00 H new ATOM 223 N ALA A 18 -5.054 3.110 -0.289 1.00 25.00 N ATOM 224 CA ALA A 18 -4.718 4.419 0.246 1.00 25.00 C ATOM 225 C ALA A 18 -3.575 5.051 -0.537 1.00 25.00 C ATOM 226 O ALA A 18 -3.579 6.241 -0.807 1.00 25.00 O ATOM 227 CB ALA A 18 -4.360 4.307 1.734 1.00 25.00 C ATOM 0 H ALA A 18 -4.862 2.336 0.347 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.590 5.066 0.145 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.110 5.294 2.123 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.211 3.905 2.284 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.504 3.643 1.853 1.00 25.00 H new ATOM 233 N HIS A 19 -2.610 4.242 -0.935 1.00 25.00 N ATOM 234 CA HIS A 19 -1.483 4.738 -1.690 1.00 25.00 C ATOM 235 C HIS A 19 -1.928 5.302 -3.035 1.00 25.00 C ATOM 236 O HIS A 19 -1.340 6.244 -3.546 1.00 25.00 O ATOM 237 CB HIS A 19 -0.422 3.656 -1.888 1.00 25.00 C ATOM 238 CG HIS A 19 0.915 4.209 -2.270 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.835 4.711 -1.343 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.516 4.380 -3.477 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.904 5.153 -1.996 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.732 4.960 -3.278 1.00 25.00 N ATOM 0 H HIS A 19 -2.588 3.240 -0.746 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.035 5.546 -1.111 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.321 3.081 -0.967 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.757 2.964 -2.661 1.00 25.00 H new ATOM 0 HD2 HIS A 19 1.099 4.102 -4.434 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.776 5.600 -1.541 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.400 5.204 -4.009 1.00 25.00 H new ATOM 251 N CYS A 20 -2.987 4.731 -3.589 1.00 25.00 N ATOM 252 CA CYS A 20 -3.564 5.233 -4.830 1.00 25.00 C ATOM 253 C CYS A 20 -4.377 6.504 -4.574 1.00 25.00 C ATOM 254 O CYS A 20 -4.294 7.460 -5.337 1.00 25.00 O ATOM 255 CB CYS A 20 -4.462 4.173 -5.454 1.00 25.00 C ATOM 256 SG CYS A 20 -3.579 2.645 -5.901 1.00 25.00 S ATOM 0 H CYS A 20 -3.466 3.919 -3.199 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.749 5.469 -5.514 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.263 3.929 -4.756 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.932 4.586 -6.347 1.00 25.00 H new ATOM 261 N LEU A 21 -5.130 6.523 -3.480 1.00 25.00 N ATOM 262 CA LEU A 21 -5.934 7.693 -3.105 1.00 25.00 C ATOM 263 C LEU A 21 -5.039 8.925 -2.928 1.00 25.00 C ATOM 264 O LEU A 21 -5.412 10.028 -3.304 1.00 25.00 O ATOM 265 CB LEU A 21 -6.686 7.425 -1.790 1.00 25.00 C ATOM 266 CG LEU A 21 -7.951 6.554 -1.800 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.390 6.270 -0.363 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.092 7.228 -2.546 1.00 25.00 C ATOM 0 H LEU A 21 -5.204 5.740 -2.831 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.652 7.880 -3.904 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.980 6.965 -1.099 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.960 8.392 -1.369 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.710 5.624 -2.314 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.288 5.652 -0.372 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.593 5.745 0.164 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.602 7.211 0.145 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.969 6.581 -2.531 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.332 8.176 -2.064 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.794 7.411 -3.578 1.00 25.00 H new ATOM 280 N LEU A 22 -3.831 8.713 -2.422 1.00 25.00 N ATOM 281 CA LEU A 22 -2.852 9.794 -2.240 1.00 25.00 C ATOM 282 C LEU A 22 -2.355 10.406 -3.557 1.00 25.00 C ATOM 283 O LEU A 22 -1.687 11.431 -3.549 1.00 25.00 O ATOM 284 CB LEU A 22 -1.641 9.275 -1.452 1.00 25.00 C ATOM 285 CG LEU A 22 -1.852 9.027 0.051 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.643 8.278 0.618 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.048 10.339 0.815 1.00 25.00 C ATOM 0 H LEU A 22 -3.497 7.796 -2.126 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.372 10.581 -1.694 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.312 8.341 -1.908 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.827 9.990 -1.568 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.755 8.429 0.173 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.791 8.102 1.683 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.533 7.323 0.104 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.257 8.875 0.471 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.194 10.125 1.874 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.167 10.968 0.690 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.923 10.859 0.426 1.00 25.00 H new ATOM 299 N ARG A 23 -2.699 9.797 -4.687 1.00 25.00 N ATOM 300 CA ARG A 23 -2.339 10.343 -6.002 1.00 25.00 C ATOM 301 C ARG A 23 -3.542 11.001 -6.659 1.00 25.00 C ATOM 302 O ARG A 23 -3.494 11.359 -7.828 1.00 25.00 O ATOM 303 CB ARG A 23 -1.843 9.243 -6.936 1.00 25.00 C ATOM 304 CG ARG A 23 -0.723 8.384 -6.381 1.00 25.00 C ATOM 305 CD ARG A 23 -0.006 7.674 -7.522 1.00 25.00 C ATOM 306 NE ARG A 23 -0.963 7.004 -8.422 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.678 6.502 -9.617 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.531 6.531 -10.126 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.638 5.969 -10.315 1.00 25.00 N ATOM 0 H ARG A 23 -3.227 8.925 -4.724 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.549 11.076 -5.837 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.684 8.597 -7.190 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.502 9.702 -7.864 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.019 9.003 -5.825 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.126 7.652 -5.681 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.585 8.395 -8.087 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.690 6.940 -7.116 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.927 6.919 -8.098 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.296 6.951 -9.599 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.705 6.133 -11.049 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.587 5.943 -9.941 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.442 5.577 -11.236 1.00 25.00 H new ATOM 323 N GLY A 24 -4.642 11.085 -5.928 1.00 25.00 N ATOM 324 CA GLY A 24 -5.870 11.631 -6.484 1.00 25.00 C ATOM 325 C GLY A 24 -6.672 10.600 -7.255 1.00 25.00 C ATOM 326 O GLY A 24 -7.666 10.940 -7.894 1.00 25.00 O ATOM 0 H GLY A 24 -4.710 10.785 -4.956 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.483 12.032 -5.677 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.627 12.464 -7.144 1.00 25.00 H new ATOM 330 N ASN A 25 -6.262 9.338 -7.198 1.00 25.00 N ATOM 331 CA ASN A 25 -7.015 8.272 -7.860 1.00 25.00 C ATOM 332 C ASN A 25 -8.203 7.928 -6.978 1.00 25.00 C ATOM 333 O ASN A 25 -8.191 8.191 -5.784 1.00 25.00 O ATOM 334 CB ASN A 25 -6.175 7.000 -8.049 1.00 25.00 C ATOM 335 CG ASN A 25 -4.990 7.202 -8.959 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.876 6.796 -8.628 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.206 7.793 -10.099 1.00 25.00 N ATOM 0 H ASN A 25 -5.423 9.027 -6.707 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.318 8.625 -8.846 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.824 6.656 -7.076 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.808 6.211 -8.456 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.437 7.934 -10.754 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.144 8.115 -10.337 1.00 25.00 H new ATOM 344 N ARG A 26 -9.196 7.272 -7.556 1.00 25.00 N ATOM 345 CA ARG A 26 -10.393 6.833 -6.839 1.00 25.00 C ATOM 346 C ARG A 26 -10.092 5.766 -5.783 1.00 25.00 C ATOM 347 O ARG A 26 -10.927 5.477 -4.936 1.00 25.00 O ATOM 348 CB ARG A 26 -11.418 6.302 -7.848 1.00 25.00 C ATOM 349 CG ARG A 26 -12.475 7.322 -8.383 1.00 25.00 C ATOM 350 CD ARG A 26 -12.021 8.800 -8.485 1.00 25.00 C ATOM 351 NE ARG A 26 -10.942 9.038 -9.461 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.322 10.199 -9.640 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.643 11.275 -8.962 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.359 10.288 -10.505 1.00 25.00 N ATOM 0 H ARG A 26 -9.199 7.024 -8.546 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.795 7.695 -6.307 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.875 5.896 -8.702 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.951 5.472 -7.385 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.795 6.994 -9.372 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.350 7.278 -7.734 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.880 9.414 -8.754 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.686 9.134 -7.503 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.650 8.252 -10.042 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.391 11.237 -8.270 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.144 12.149 -9.127 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.081 9.468 -11.044 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.880 11.178 -10.646 1.00 25.00 H new ATOM 368 N GLY A 27 -8.909 5.169 -5.841 1.00 25.00 N ATOM 369 CA GLY A 27 -8.510 4.173 -4.860 1.00 25.00 C ATOM 370 C GLY A 27 -7.777 3.077 -5.589 1.00 25.00 C ATOM 371 O GLY A 27 -7.404 3.275 -6.736 1.00 25.00 O ATOM 0 H GLY A 27 -8.209 5.359 -6.559 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.870 4.621 -4.100 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.383 3.772 -4.346 1.00 25.00 H new ATOM 375 N GLY A 28 -7.582 1.926 -4.966 1.00 25.00 N ATOM 376 CA GLY A 28 -6.913 0.814 -5.628 1.00 25.00 C ATOM 377 C GLY A 28 -7.409 -0.515 -5.105 1.00 25.00 C ATOM 378 O GLY A 28 -8.131 -0.542 -4.107 1.00 25.00 O ATOM 0 H GLY A 28 -7.875 1.736 -4.008 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.085 0.871 -6.703 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.837 0.890 -5.473 1.00 25.00 H new ATOM 382 N TYR A 29 -7.073 -1.602 -5.783 1.00 25.00 N ATOM 383 CA TYR A 29 -7.430 -2.938 -5.350 1.00 25.00 C ATOM 384 C TYR A 29 -6.215 -3.825 -5.550 1.00 25.00 C ATOM 385 O TYR A 29 -5.302 -3.448 -6.278 1.00 25.00 O ATOM 386 CB TYR A 29 -8.665 -3.471 -6.083 1.00 25.00 C ATOM 387 CG TYR A 29 -8.484 -3.659 -7.571 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.716 -2.595 -8.470 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.096 -4.910 -8.096 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.575 -2.784 -9.871 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.956 -5.099 -9.492 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.203 -4.040 -10.365 1.00 25.00 C ATOM 393 OH TYR A 29 -8.075 -4.235 -11.717 1.00 25.00 O ATOM 0 H TYR A 29 -6.542 -1.578 -6.654 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.709 -2.926 -4.296 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.948 -4.427 -5.642 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.495 -2.784 -5.916 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.004 -1.627 -8.088 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.903 -5.734 -7.424 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.754 -1.964 -10.551 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.658 -6.062 -9.880 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.810 -5.162 -11.890 1.00 25.00 H new ATOM 403 N CYS A 30 -6.171 -4.968 -4.883 1.00 25.00 N ATOM 404 CA CYS A 30 -5.027 -5.864 -4.996 1.00 25.00 C ATOM 405 C CYS A 30 -5.344 -7.094 -5.837 1.00 25.00 C ATOM 406 O CYS A 30 -6.352 -7.759 -5.624 1.00 25.00 O ATOM 407 CB CYS A 30 -4.566 -6.302 -3.611 1.00 25.00 C ATOM 408 SG CYS A 30 -4.115 -4.889 -2.559 1.00 25.00 S ATOM 0 H CYS A 30 -6.909 -5.297 -4.261 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.232 -5.311 -5.496 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.360 -6.873 -3.129 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.709 -6.968 -3.709 1.00 25.00 H new ATOM 413 N ASN A 31 -4.445 -7.413 -6.755 1.00 25.00 N ATOM 414 CA ASN A 31 -4.543 -8.633 -7.554 1.00 25.00 C ATOM 415 C ASN A 31 -4.001 -9.778 -6.713 1.00 25.00 C ATOM 416 O ASN A 31 -3.246 -9.555 -5.767 1.00 25.00 O ATOM 417 CB ASN A 31 -3.701 -8.520 -8.836 1.00 25.00 C ATOM 418 CG ASN A 31 -4.375 -7.702 -9.908 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.530 -7.354 -9.798 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.660 -7.420 -10.961 1.00 25.00 N ATOM 0 H ASN A 31 -3.629 -6.839 -6.969 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.582 -8.799 -7.839 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.738 -8.070 -8.594 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.499 -9.519 -9.221 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -4.071 -6.889 -11.729 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.690 -7.731 -11.017 1.00 25.00 H new ATOM 427 N GLY A 32 -4.309 -11.008 -7.111 1.00 25.00 N ATOM 428 CA GLY A 32 -3.826 -12.189 -6.401 1.00 25.00 C ATOM 429 C GLY A 32 -2.323 -12.435 -6.450 1.00 25.00 C ATOM 430 O GLY A 32 -1.844 -13.397 -5.878 1.00 25.00 O ATOM 0 H GLY A 32 -4.892 -11.214 -7.922 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.126 -12.107 -5.356 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.330 -13.065 -6.810 1.00 25.00 H new ATOM 434 N ARG A 33 -1.576 -11.550 -7.102 1.00 25.00 N ATOM 435 CA ARG A 33 -0.126 -11.622 -7.146 1.00 25.00 C ATOM 436 C ARG A 33 0.494 -10.499 -6.315 1.00 25.00 C ATOM 437 O ARG A 33 1.626 -10.112 -6.546 1.00 25.00 O ATOM 438 CB ARG A 33 0.399 -11.587 -8.587 1.00 25.00 C ATOM 439 CG ARG A 33 0.015 -12.810 -9.409 1.00 25.00 C ATOM 440 CD ARG A 33 0.809 -12.852 -10.710 1.00 25.00 C ATOM 441 NE ARG A 33 0.491 -14.050 -11.510 1.00 25.00 N ATOM 442 CZ ARG A 33 1.107 -14.410 -12.631 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.082 -13.704 -13.154 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.734 -15.501 -13.240 1.00 25.00 N ATOM 0 H ARG A 33 -1.965 -10.760 -7.616 1.00 25.00 H new ATOM 0 HA ARG A 33 0.170 -12.578 -6.713 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.018 -10.694 -9.082 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.485 -11.501 -8.566 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.203 -13.716 -8.833 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.052 -12.787 -9.628 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.595 -11.958 -11.295 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.875 -12.838 -10.485 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.263 -14.651 -11.176 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.392 -12.846 -12.698 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.530 -14.014 -14.016 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.022 -16.067 -12.855 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.199 -15.789 -14.101 1.00 25.00 H new ATOM 458 N ALA A 34 -0.300 -9.961 -5.392 1.00 25.00 N ATOM 459 CA ALA A 34 0.106 -8.899 -4.466 1.00 25.00 C ATOM 460 C ALA A 34 0.499 -7.638 -5.222 1.00 25.00 C ATOM 461 O ALA A 34 1.284 -6.824 -4.761 1.00 25.00 O ATOM 462 CB ALA A 34 1.231 -9.373 -3.531 1.00 25.00 C ATOM 0 H ALA A 34 -1.268 -10.257 -5.262 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.752 -8.654 -3.840 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.509 -8.563 -2.857 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.885 -10.227 -2.949 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.098 -9.666 -4.124 1.00 25.00 H new ATOM 468 N ILE A 35 -0.126 -7.455 -6.369 1.00 25.00 N ATOM 469 CA ILE A 35 0.074 -6.238 -7.151 1.00 25.00 C ATOM 470 C ILE A 35 -1.056 -5.307 -6.795 1.00 25.00 C ATOM 471 O ILE A 35 -2.190 -5.728 -6.632 1.00 25.00 O ATOM 472 CB ILE A 35 0.075 -6.491 -8.672 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.126 -7.563 -9.010 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.362 -5.167 -9.464 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.235 -7.884 -10.480 1.00 25.00 C ATOM 0 H ILE A 35 -0.774 -8.125 -6.783 1.00 25.00 H new ATOM 0 HA ILE A 35 1.052 -5.819 -6.914 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.911 -6.846 -8.971 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.099 -7.228 -8.650 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.883 -8.477 -8.468 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.357 -5.375 -10.534 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.408 -4.431 -9.234 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.337 -4.774 -9.175 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.998 -8.648 -10.630 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.276 -8.252 -10.844 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.510 -6.984 -11.030 1.00 25.00 H new ATOM 487 N CYS A 36 -0.730 -4.038 -6.690 1.00 25.00 N ATOM 488 CA CYS A 36 -1.700 -2.995 -6.369 1.00 25.00 C ATOM 489 C CYS A 36 -2.084 -2.307 -7.668 1.00 25.00 C ATOM 490 O CYS A 36 -1.206 -1.864 -8.420 1.00 25.00 O ATOM 491 CB CYS A 36 -1.088 -1.983 -5.406 1.00 25.00 C ATOM 492 SG CYS A 36 -2.204 -0.617 -4.964 1.00 25.00 S ATOM 0 H CYS A 36 0.220 -3.690 -6.824 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.578 -3.429 -5.890 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.785 -2.500 -4.496 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.184 -1.570 -5.854 1.00 25.00 H new ATOM 497 N VAL A 37 -3.379 -2.235 -7.940 1.00 25.00 N ATOM 498 CA VAL A 37 -3.892 -1.706 -9.183 1.00 25.00 C ATOM 499 C VAL A 37 -4.779 -0.537 -8.830 1.00 25.00 C ATOM 500 O VAL A 37 -5.892 -0.692 -8.324 1.00 25.00 O ATOM 501 CB VAL A 37 -4.706 -2.774 -9.951 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.195 -2.215 -11.298 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.854 -4.029 -10.189 1.00 25.00 C ATOM 0 H VAL A 37 -4.105 -2.546 -7.294 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.070 -1.401 -9.830 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.572 -3.042 -9.345 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.766 -2.980 -11.824 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.829 -1.346 -11.123 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.337 -1.922 -11.903 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.442 -4.770 -10.730 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.974 -3.765 -10.775 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.541 -4.443 -9.231 1.00 25.00 H new ATOM 513 N CYS A 38 -4.244 0.645 -9.046 1.00 25.00 N ATOM 514 CA CYS A 38 -4.985 1.869 -8.803 1.00 25.00 C ATOM 515 C CYS A 38 -6.094 2.002 -9.839 1.00 25.00 C ATOM 516 O CYS A 38 -5.944 1.582 -10.985 1.00 25.00 O ATOM 517 CB CYS A 38 -4.062 3.088 -8.885 1.00 25.00 C ATOM 518 SG CYS A 38 -2.690 3.077 -7.678 1.00 25.00 S ATOM 0 H CYS A 38 -3.295 0.787 -9.391 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.413 1.825 -7.802 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.645 3.146 -9.890 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.656 3.989 -8.734 1.00 25.00 H new ATOM 523 N ARG A 39 -7.189 2.619 -9.432 1.00 25.00 N ATOM 524 CA ARG A 39 -8.281 2.953 -10.324 1.00 25.00 C ATOM 525 C ARG A 39 -7.890 4.291 -10.922 1.00 25.00 C ATOM 526 O ARG A 39 -6.880 4.861 -10.512 1.00 25.00 O ATOM 527 CB ARG A 39 -9.595 3.055 -9.539 1.00 25.00 C ATOM 528 CG ARG A 39 -10.050 1.712 -8.969 1.00 25.00 C ATOM 529 CD ARG A 39 -11.344 1.850 -8.172 1.00 25.00 C ATOM 530 NE ARG A 39 -11.836 0.535 -7.714 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.466 -0.084 -6.596 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.605 0.436 -5.757 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.974 -1.252 -6.318 1.00 25.00 N ATOM 0 H ARG A 39 -7.345 2.904 -8.465 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.444 2.199 -11.094 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.471 3.768 -8.723 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.373 3.450 -10.192 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.197 1.002 -9.783 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.268 1.305 -8.328 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.176 2.497 -7.311 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.104 2.330 -8.789 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.518 0.061 -8.306 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.192 1.348 -5.950 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.348 -0.071 -4.910 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.646 -1.680 -6.954 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.699 -1.738 -5.464 1.00 25.00 H new ATOM 547 N ASN A 40 -8.677 4.793 -11.865 1.00 25.00 N ATOM 548 CA ASN A 40 -8.444 6.105 -12.427 1.00 25.00 C ATOM 549 C ASN A 40 -8.443 7.138 -11.312 1.00 25.00 C ATOM 550 O ASN A 40 -7.766 8.164 -11.453 1.00 25.00 O ATOM 551 CB ASN A 40 -9.497 6.466 -13.493 1.00 25.00 C ATOM 552 CG ASN A 40 -10.889 6.655 -12.912 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.172 7.622 -12.224 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.768 5.736 -13.212 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.109 6.889 -10.288 1.00 25.00 O ATOM 0 H ASN A 40 -9.484 4.305 -12.254 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.473 6.097 -12.922 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.193 7.382 -14.000 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.528 5.679 -14.247 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.725 5.814 -12.868 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.497 4.940 -13.790 1.00 25.00 H new TER 562 ASN A 40