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= 0.208 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 158:sc= 0.566 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0998 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 14 SER OG : rot 180:sc= 0.175 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.11 K(o=1.1,f=-7.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00467 K(o=-0.0047,f=-1.3) USER MOD Single : A 40 ASN : amide:sc= -0.133 K(o=-0.13,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.134 -0.914 -8.762 1.00 0.00 N ATOM 2 CA ALA A 1 2.573 -0.787 -7.338 1.00 25.00 C ATOM 3 C ALA A 1 2.392 -2.119 -6.630 1.00 25.00 C ATOM 4 O ALA A 1 1.907 -3.053 -7.252 1.00 25.00 O ATOM 5 CB ALA A 1 1.767 0.339 -6.623 1.00 25.00 C ATOM 0 H1 ALA A 1 2.937 -0.715 -9.392 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.790 -1.880 -8.934 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.369 -0.235 -8.951 1.00 0.00 H new ATOM 0 HA ALA A 1 3.628 -0.516 -7.307 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.097 0.421 -5.587 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.936 1.287 -7.133 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.704 0.098 -6.648 1.00 25.00 H new ATOM 13 N THR A 2 2.757 -2.217 -5.358 1.00 25.00 N ATOM 14 CA THR A 2 2.611 -3.472 -4.613 1.00 25.00 C ATOM 15 C THR A 2 1.561 -3.350 -3.512 1.00 25.00 C ATOM 16 O THR A 2 1.207 -2.245 -3.093 1.00 25.00 O ATOM 17 CB THR A 2 3.959 -3.936 -3.985 1.00 25.00 C ATOM 18 OG1 THR A 2 3.762 -5.209 -3.376 1.00 25.00 O ATOM 19 CG2 THR A 2 4.455 -2.967 -2.908 1.00 25.00 C ATOM 0 H THR A 2 3.155 -1.449 -4.818 1.00 25.00 H new ATOM 0 HA THR A 2 2.286 -4.220 -5.336 1.00 25.00 H new ATOM 0 HB THR A 2 4.703 -3.977 -4.781 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.624 -5.667 -3.289 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.397 -3.330 -2.498 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.607 -1.981 -3.348 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.715 -2.899 -2.111 1.00 25.00 H new ATOM 27 N CYS A 3 1.061 -4.497 -3.083 1.00 25.00 N ATOM 28 CA CYS A 3 0.083 -4.621 -2.011 1.00 25.00 C ATOM 29 C CYS A 3 0.783 -5.237 -0.783 1.00 25.00 C ATOM 30 O CYS A 3 0.158 -5.506 0.243 1.00 25.00 O ATOM 31 CB CYS A 3 -1.059 -5.525 -2.499 1.00 25.00 C ATOM 32 SG CYS A 3 -2.512 -5.592 -1.406 1.00 25.00 S ATOM 0 H CYS A 3 1.332 -5.396 -3.482 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.328 -3.650 -1.734 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.379 -5.181 -3.482 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.672 -6.536 -2.626 1.00 25.00 H new ATOM 37 N ASP A 4 2.075 -5.501 -0.926 1.00 25.00 N ATOM 38 CA ASP A 4 2.866 -6.151 0.122 1.00 25.00 C ATOM 39 C ASP A 4 3.128 -5.282 1.333 1.00 25.00 C ATOM 40 O ASP A 4 3.219 -4.061 1.243 1.00 25.00 O ATOM 41 CB ASP A 4 4.242 -6.545 -0.419 1.00 25.00 C ATOM 42 CG ASP A 4 4.178 -7.725 -1.348 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.523 -8.721 -0.979 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.759 -7.654 -2.451 1.00 25.00 O ATOM 0 H ASP A 4 2.607 -5.274 -1.766 1.00 25.00 H new ATOM 0 HA ASP A 4 2.265 -7.009 0.425 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.679 -5.696 -0.945 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.904 -6.779 0.415 1.00 25.00 H new ATOM 49 N LEU A 5 3.403 -5.954 2.440 1.00 25.00 N ATOM 50 CA LEU A 5 3.869 -5.310 3.665 1.00 25.00 C ATOM 51 C LEU A 5 5.375 -5.503 3.730 1.00 25.00 C ATOM 52 O LEU A 5 5.970 -5.844 4.746 1.00 25.00 O ATOM 53 CB LEU A 5 3.165 -5.918 4.885 1.00 25.00 C ATOM 54 CG LEU A 5 3.221 -7.457 4.993 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.569 -7.899 6.406 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.879 -8.074 4.575 1.00 25.00 C ATOM 0 H LEU A 5 3.310 -6.967 2.518 1.00 25.00 H new ATOM 0 HA LEU A 5 3.634 -4.246 3.666 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.607 -5.493 5.786 1.00 25.00 H new ATOM 0 HB3 LEU A 5 2.119 -5.611 4.868 1.00 25.00 H new ATOM 0 HG LEU A 5 4.004 -7.806 4.319 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.601 -8.988 6.449 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.543 -7.496 6.684 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.813 -7.530 7.099 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.936 -9.159 4.657 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.089 -7.702 5.227 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.658 -7.799 3.544 1.00 25.00 H new ATOM 68 N LEU A 6 5.969 -5.263 2.579 1.00 25.00 N ATOM 69 CA LEU A 6 7.409 -5.414 2.376 1.00 25.00 C ATOM 70 C LEU A 6 8.117 -4.299 3.121 1.00 25.00 C ATOM 71 O LEU A 6 9.232 -4.440 3.604 1.00 25.00 O ATOM 72 CB LEU A 6 7.721 -5.316 0.874 1.00 25.00 C ATOM 73 CG LEU A 6 9.191 -5.476 0.447 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.735 -6.861 0.797 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.302 -5.242 -1.060 1.00 25.00 C ATOM 0 H LEU A 6 5.468 -4.954 1.746 1.00 25.00 H new ATOM 0 HA LEU A 6 7.747 -6.381 2.748 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.135 -6.076 0.357 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.370 -4.347 0.519 1.00 25.00 H new ATOM 0 HG LEU A 6 9.787 -4.742 0.989 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.775 -6.934 0.480 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.673 -7.015 1.874 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.146 -7.623 0.287 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.341 -5.354 -1.370 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.686 -5.970 -1.588 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.959 -4.235 -1.298 1.00 25.00 H new ATOM 87 N SER A 7 7.429 -3.177 3.202 1.00 25.00 N ATOM 88 CA SER A 7 7.966 -1.970 3.815 1.00 25.00 C ATOM 89 C SER A 7 7.800 -1.882 5.315 1.00 25.00 C ATOM 90 O SER A 7 7.949 -0.811 5.900 1.00 25.00 O ATOM 91 CB SER A 7 7.249 -0.777 3.214 1.00 25.00 C ATOM 92 OG SER A 7 7.294 -0.829 1.797 1.00 25.00 O ATOM 0 H SER A 7 6.479 -3.073 2.845 1.00 25.00 H new ATOM 0 HA SER A 7 9.038 -1.988 3.618 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.212 -0.762 3.550 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.711 0.146 3.564 1.00 25.00 H new ATOM 0 HG SER A 7 6.825 -0.053 1.426 1.00 25.00 H new ATOM 98 N GLY A 8 7.411 -2.976 5.936 1.00 25.00 N ATOM 99 CA GLY A 8 7.059 -2.898 7.332 1.00 25.00 C ATOM 100 C GLY A 8 5.572 -2.699 7.290 1.00 25.00 C ATOM 101 O GLY A 8 4.818 -3.538 6.813 1.00 25.00 O ATOM 0 H GLY A 8 7.333 -3.900 5.511 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.330 -3.807 7.869 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.564 -2.071 7.831 1.00 25.00 H new ATOM 105 N THR A 9 5.156 -1.595 7.871 1.00 25.00 N ATOM 106 CA THR A 9 3.777 -1.196 7.905 1.00 25.00 C ATOM 107 C THR A 9 3.072 -1.243 6.559 1.00 25.00 C ATOM 108 O THR A 9 3.672 -1.279 5.488 1.00 25.00 O ATOM 109 CB THR A 9 3.680 0.225 8.472 1.00 25.00 C ATOM 110 OG1 THR A 9 2.703 1.002 7.777 1.00 25.00 O ATOM 111 CG2 THR A 9 5.014 0.994 8.410 1.00 25.00 C ATOM 0 H THR A 9 5.783 -0.941 8.340 1.00 25.00 H new ATOM 0 HA THR A 9 3.268 -1.922 8.539 1.00 25.00 H new ATOM 0 HB THR A 9 3.395 0.090 9.515 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.665 1.902 8.164 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.878 1.992 8.826 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.769 0.460 8.987 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.340 1.075 7.373 1.00 25.00 H new ATOM 119 N GLY A 10 1.759 -1.311 6.672 1.00 25.00 N ATOM 120 CA GLY A 10 0.907 -1.575 5.521 1.00 25.00 C ATOM 121 C GLY A 10 0.404 -3.006 5.548 1.00 25.00 C ATOM 122 O GLY A 10 -0.110 -3.526 4.563 1.00 25.00 O ATOM 0 H GLY A 10 1.255 -1.187 7.550 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.062 -0.886 5.521 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.463 -1.396 4.601 1.00 25.00 H new ATOM 126 N VAL A 11 0.546 -3.640 6.709 1.00 25.00 N ATOM 127 CA VAL A 11 0.120 -5.023 6.926 1.00 25.00 C ATOM 128 C VAL A 11 -1.346 -5.202 6.568 1.00 25.00 C ATOM 129 O VAL A 11 -1.746 -6.186 5.942 1.00 25.00 O ATOM 130 CB VAL A 11 0.374 -5.427 8.394 1.00 25.00 C ATOM 131 CG1 VAL A 11 0.014 -6.900 8.639 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.846 -5.165 8.780 1.00 25.00 C ATOM 0 H VAL A 11 0.963 -3.207 7.533 1.00 25.00 H new ATOM 0 HA VAL A 11 0.705 -5.673 6.275 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.271 -4.814 9.024 1.00 25.00 H new ATOM 0 HG11 VAL A 11 0.204 -7.152 9.682 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.041 -7.059 8.414 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.622 -7.535 7.995 1.00 25.00 H new ATOM 0 HG21 VAL A 11 2.007 -5.456 9.818 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.501 -5.749 8.134 1.00 25.00 H new ATOM 0 HG23 VAL A 11 2.070 -4.105 8.661 1.00 25.00 H new ATOM 142 N LYS A 12 -2.134 -4.190 6.877 1.00 25.00 N ATOM 143 CA LYS A 12 -3.496 -4.125 6.402 1.00 25.00 C ATOM 144 C LYS A 12 -3.391 -3.756 4.928 1.00 25.00 C ATOM 145 O LYS A 12 -3.021 -2.636 4.594 1.00 25.00 O ATOM 146 CB LYS A 12 -4.256 -3.048 7.166 1.00 25.00 C ATOM 147 CG LYS A 12 -4.578 -3.401 8.630 1.00 25.00 C ATOM 148 CD LYS A 12 -5.618 -4.526 8.752 1.00 25.00 C ATOM 149 CE LYS A 12 -5.995 -4.758 10.220 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.007 -5.868 10.381 1.00 25.00 N ATOM 0 H LYS A 12 -1.850 -3.401 7.457 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.030 -5.065 6.545 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.671 -2.129 7.149 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.190 -2.841 6.643 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.661 -3.702 9.137 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.948 -2.512 9.141 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.509 -4.268 8.179 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.218 -5.445 8.324 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.098 -5.001 10.790 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.399 -3.837 10.640 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.232 -5.989 11.389 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.874 -5.626 9.860 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.613 -6.754 10.005 1.00 25.00 H new ATOM 164 N HIS A 13 -3.712 -4.702 4.054 1.00 25.00 N ATOM 165 CA HIS A 13 -3.553 -4.530 2.598 1.00 25.00 C ATOM 166 C HIS A 13 -4.378 -3.401 1.977 1.00 25.00 C ATOM 167 O HIS A 13 -4.175 -3.034 0.820 1.00 25.00 O ATOM 168 CB HIS A 13 -3.859 -5.853 1.891 1.00 25.00 C ATOM 169 CG HIS A 13 -2.743 -6.851 1.976 1.00 25.00 C ATOM 170 ND1 HIS A 13 -2.637 -7.966 1.137 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.644 -6.921 2.778 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.531 -8.632 1.450 1.00 25.00 C ATOM 173 NE2 HIS A 13 -0.927 -8.023 2.434 1.00 25.00 N ATOM 0 H HIS A 13 -4.089 -5.610 4.324 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.515 -4.232 2.451 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.759 -6.288 2.326 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.077 -5.653 0.842 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.300 -8.225 0.406 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.386 -6.219 3.557 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.186 -9.534 0.967 1.00 25.00 H new ATOM 182 N SER A 14 -5.218 -2.770 2.780 1.00 25.00 N ATOM 183 CA SER A 14 -5.933 -1.561 2.382 1.00 25.00 C ATOM 184 C SER A 14 -4.973 -0.413 2.083 1.00 25.00 C ATOM 185 O SER A 14 -5.330 0.566 1.435 1.00 25.00 O ATOM 186 CB SER A 14 -6.880 -1.157 3.503 1.00 25.00 C ATOM 187 OG SER A 14 -7.040 -2.242 4.410 1.00 25.00 O ATOM 0 H SER A 14 -5.426 -3.079 3.729 1.00 25.00 H new ATOM 0 HA SER A 14 -6.490 -1.774 1.470 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.487 -0.286 4.028 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.847 -0.870 3.090 1.00 25.00 H new ATOM 0 HG SER A 14 -7.649 -1.978 5.131 1.00 25.00 H new ATOM 193 N ALA A 15 -3.733 -0.580 2.513 1.00 25.00 N ATOM 194 CA ALA A 15 -2.668 0.362 2.259 1.00 25.00 C ATOM 195 C ALA A 15 -2.476 0.621 0.761 1.00 25.00 C ATOM 196 O ALA A 15 -2.162 1.730 0.352 1.00 25.00 O ATOM 197 CB ALA A 15 -1.368 -0.149 2.882 1.00 25.00 C ATOM 0 H ALA A 15 -3.438 -1.390 3.058 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.944 1.312 2.717 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.567 0.564 2.688 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.500 -0.263 3.958 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.109 -1.113 2.444 1.00 25.00 H new ATOM 203 N CYS A 16 -2.704 -0.397 -0.058 1.00 25.00 N ATOM 204 CA CYS A 16 -2.608 -0.242 -1.509 1.00 25.00 C ATOM 205 C CYS A 16 -3.629 0.754 -2.024 1.00 25.00 C ATOM 206 O CYS A 16 -3.321 1.647 -2.815 1.00 25.00 O ATOM 207 CB CYS A 16 -2.817 -1.597 -2.192 1.00 25.00 C ATOM 208 SG CYS A 16 -3.609 -1.509 -3.837 1.00 25.00 S ATOM 0 H CYS A 16 -2.956 -1.335 0.252 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.613 0.137 -1.744 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.850 -2.090 -2.295 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.427 -2.225 -1.543 1.00 25.00 H new ATOM 213 N ALA A 17 -4.841 0.615 -1.532 1.00 25.00 N ATOM 214 CA ALA A 17 -5.932 1.488 -1.938 1.00 25.00 C ATOM 215 C ALA A 17 -5.617 2.914 -1.524 1.00 25.00 C ATOM 216 O ALA A 17 -5.807 3.856 -2.286 1.00 25.00 O ATOM 217 CB ALA A 17 -7.261 1.019 -1.324 1.00 25.00 C ATOM 0 H ALA A 17 -5.101 -0.095 -0.848 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.038 1.449 -3.022 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.063 1.686 -1.640 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.479 0.005 -1.659 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.185 1.034 -0.237 1.00 25.00 H new ATOM 223 N ALA A 18 -5.087 3.044 -0.322 1.00 25.00 N ATOM 224 CA ALA A 18 -4.716 4.342 0.221 1.00 25.00 C ATOM 225 C ALA A 18 -3.580 4.978 -0.575 1.00 25.00 C ATOM 226 O ALA A 18 -3.576 6.172 -0.815 1.00 25.00 O ATOM 227 CB ALA A 18 -4.331 4.205 1.699 1.00 25.00 C ATOM 0 H ALA A 18 -4.902 2.260 0.304 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.580 5.001 0.140 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.055 5.182 2.095 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.178 3.812 2.261 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.486 3.524 1.793 1.00 25.00 H new ATOM 233 N HIS A 19 -2.635 4.168 -1.017 1.00 25.00 N ATOM 234 CA HIS A 19 -1.514 4.656 -1.793 1.00 25.00 C ATOM 235 C HIS A 19 -2.001 5.295 -3.084 1.00 25.00 C ATOM 236 O HIS A 19 -1.454 6.286 -3.545 1.00 25.00 O ATOM 237 CB HIS A 19 -0.527 3.531 -2.113 1.00 25.00 C ATOM 238 CG HIS A 19 0.736 4.018 -2.752 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.850 4.451 -2.028 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.089 4.180 -4.056 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.790 4.843 -2.881 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.352 4.687 -4.102 1.00 25.00 N ATOM 0 H HIS A 19 -2.624 3.162 -0.849 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.997 5.405 -1.193 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.280 3.001 -1.193 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -1.008 2.812 -2.776 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.472 3.946 -4.911 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.761 5.229 -2.609 1.00 25.00 H new ATOM 0 HE2 HIS A 19 2.871 4.909 -4.951 1.00 25.00 H new ATOM 251 N CYS A 20 -3.046 4.721 -3.654 1.00 25.00 N ATOM 252 CA CYS A 20 -3.642 5.263 -4.867 1.00 25.00 C ATOM 253 C CYS A 20 -4.457 6.520 -4.557 1.00 25.00 C ATOM 254 O CYS A 20 -4.378 7.505 -5.282 1.00 25.00 O ATOM 255 CB CYS A 20 -4.532 4.210 -5.508 1.00 25.00 C ATOM 256 SG CYS A 20 -3.634 2.686 -5.935 1.00 25.00 S ATOM 0 H CYS A 20 -3.501 3.880 -3.298 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.845 5.537 -5.558 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.347 3.966 -4.826 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.984 4.624 -6.409 1.00 25.00 H new ATOM 261 N LEU A 21 -5.204 6.496 -3.459 1.00 25.00 N ATOM 262 CA LEU A 21 -5.997 7.656 -3.032 1.00 25.00 C ATOM 263 C LEU A 21 -5.095 8.873 -2.811 1.00 25.00 C ATOM 264 O LEU A 21 -5.461 9.992 -3.142 1.00 25.00 O ATOM 265 CB LEU A 21 -6.742 7.339 -1.726 1.00 25.00 C ATOM 266 CG LEU A 21 -7.990 6.446 -1.762 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.431 6.121 -0.334 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.140 7.118 -2.499 1.00 25.00 C ATOM 0 H LEU A 21 -5.281 5.687 -2.843 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.717 7.881 -3.819 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.027 6.873 -1.048 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.034 8.289 -1.278 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.730 5.532 -2.295 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.317 5.487 -0.362 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.627 5.599 0.185 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.663 7.046 0.194 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.006 6.456 -2.504 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.399 8.050 -1.997 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.840 7.330 -3.525 1.00 25.00 H new ATOM 280 N LEU A 22 -3.888 8.638 -2.314 1.00 25.00 N ATOM 281 CA LEU A 22 -2.904 9.708 -2.089 1.00 25.00 C ATOM 282 C LEU A 22 -2.394 10.352 -3.384 1.00 25.00 C ATOM 283 O LEU A 22 -1.760 11.398 -3.344 1.00 25.00 O ATOM 284 CB LEU A 22 -1.706 9.159 -1.302 1.00 25.00 C ATOM 285 CG LEU A 22 -1.934 8.906 0.198 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.766 8.096 0.764 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.070 10.220 0.974 1.00 25.00 C ATOM 0 H LEU A 22 -3.557 7.709 -2.054 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.422 10.483 -1.524 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.394 8.222 -1.763 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.877 9.859 -1.409 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.864 8.349 0.310 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.928 7.917 1.827 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.698 7.142 0.242 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.162 8.651 0.627 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.230 10.004 2.030 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.159 10.807 0.858 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.918 10.785 0.587 1.00 25.00 H new ATOM 299 N ARG A 23 -2.696 9.755 -4.532 1.00 25.00 N ATOM 300 CA ARG A 23 -2.338 10.349 -5.828 1.00 25.00 C ATOM 301 C ARG A 23 -3.538 11.060 -6.435 1.00 25.00 C ATOM 302 O ARG A 23 -3.494 11.485 -7.581 1.00 25.00 O ATOM 303 CB ARG A 23 -1.888 9.285 -6.824 1.00 25.00 C ATOM 304 CG ARG A 23 -0.738 8.411 -6.368 1.00 25.00 C ATOM 305 CD ARG A 23 -0.057 7.795 -7.586 1.00 25.00 C ATOM 306 NE ARG A 23 -1.037 7.157 -8.483 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.800 6.744 -9.720 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.380 6.847 -10.284 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.779 6.228 -10.406 1.00 25.00 N ATOM 0 H ARG A 23 -3.186 8.863 -4.598 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.524 11.049 -5.640 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.739 8.644 -7.054 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.600 9.779 -7.752 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.022 9.002 -5.797 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.103 7.626 -5.706 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.488 8.567 -8.130 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.676 7.057 -7.261 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.981 7.021 -8.120 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.158 7.258 -9.768 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.520 6.516 -11.239 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.707 6.148 -9.990 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.618 5.904 -11.360 1.00 25.00 H new ATOM 323 N GLY A 24 -4.636 11.106 -5.696 1.00 25.00 N ATOM 324 CA GLY A 24 -5.863 11.686 -6.215 1.00 25.00 C ATOM 325 C GLY A 24 -6.662 10.706 -7.052 1.00 25.00 C ATOM 326 O GLY A 24 -7.615 11.099 -7.720 1.00 25.00 O ATOM 0 H GLY A 24 -4.702 10.751 -4.742 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.477 12.033 -5.384 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.620 12.560 -6.819 1.00 25.00 H new ATOM 330 N ASN A 25 -6.297 9.428 -7.018 1.00 25.00 N ATOM 331 CA ASN A 25 -7.055 8.408 -7.746 1.00 25.00 C ATOM 332 C ASN A 25 -8.268 8.033 -6.910 1.00 25.00 C ATOM 333 O ASN A 25 -8.295 8.259 -5.710 1.00 25.00 O ATOM 334 CB ASN A 25 -6.232 7.132 -7.984 1.00 25.00 C ATOM 335 CG ASN A 25 -5.022 7.358 -8.852 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.927 6.900 -8.527 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.197 8.022 -9.959 1.00 25.00 N ATOM 0 H ASN A 25 -5.492 9.074 -6.502 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.332 8.822 -8.716 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.911 6.730 -7.023 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.868 6.379 -8.448 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.411 8.177 -10.590 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.120 8.387 -10.195 1.00 25.00 H new ATOM 344 N ARG A 26 -9.233 7.383 -7.541 1.00 25.00 N ATOM 345 CA ARG A 26 -10.442 6.896 -6.875 1.00 25.00 C ATOM 346 C ARG A 26 -10.137 5.817 -5.833 1.00 25.00 C ATOM 347 O ARG A 26 -10.963 5.529 -4.978 1.00 25.00 O ATOM 348 CB ARG A 26 -11.413 6.345 -7.929 1.00 25.00 C ATOM 349 CG ARG A 26 -12.468 7.343 -8.518 1.00 25.00 C ATOM 350 CD ARG A 26 -12.072 8.839 -8.541 1.00 25.00 C ATOM 351 NE ARG A 26 -10.943 9.147 -9.437 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.271 10.293 -9.445 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.576 11.288 -8.648 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.268 10.444 -10.255 1.00 25.00 N ATOM 0 H ARG A 26 -9.204 7.174 -8.539 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.893 7.735 -6.346 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.825 5.947 -8.756 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.951 5.506 -7.488 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.695 7.035 -9.539 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.389 7.243 -7.943 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.936 9.428 -8.847 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.815 9.152 -7.529 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.656 8.427 -10.100 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.353 11.197 -7.993 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.037 12.153 -8.683 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -8.999 9.685 -10.881 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.749 11.322 -10.265 1.00 25.00 H new ATOM 368 N GLY A 27 -8.958 5.214 -5.912 1.00 25.00 N ATOM 369 CA GLY A 27 -8.553 4.209 -4.940 1.00 25.00 C ATOM 370 C GLY A 27 -7.815 3.122 -5.681 1.00 25.00 C ATOM 371 O GLY A 27 -7.442 3.331 -6.828 1.00 25.00 O ATOM 0 H GLY A 27 -8.267 5.403 -6.638 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.914 4.652 -4.176 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.424 3.799 -4.429 1.00 25.00 H new ATOM 375 N GLY A 28 -7.615 1.967 -5.066 1.00 25.00 N ATOM 376 CA GLY A 28 -6.935 0.865 -5.733 1.00 25.00 C ATOM 377 C GLY A 28 -7.405 -0.467 -5.196 1.00 25.00 C ATOM 378 O GLY A 28 -8.133 -0.494 -4.204 1.00 25.00 O ATOM 0 H GLY A 28 -7.912 1.767 -4.111 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.121 0.914 -6.806 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.858 0.959 -5.591 1.00 25.00 H new ATOM 382 N TYR A 29 -7.040 -1.558 -5.854 1.00 25.00 N ATOM 383 CA TYR A 29 -7.378 -2.891 -5.401 1.00 25.00 C ATOM 384 C TYR A 29 -6.153 -3.774 -5.563 1.00 25.00 C ATOM 385 O TYR A 29 -5.237 -3.416 -6.300 1.00 25.00 O ATOM 386 CB TYR A 29 -8.594 -3.454 -6.144 1.00 25.00 C ATOM 387 CG TYR A 29 -8.402 -3.612 -7.636 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.687 -2.549 -8.521 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.951 -4.834 -8.179 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.534 -2.709 -9.924 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.798 -4.994 -9.580 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.096 -3.936 -10.437 1.00 25.00 C ATOM 393 OH TYR A 29 -7.957 -4.102 -11.790 1.00 25.00 O ATOM 0 H TYR A 29 -6.500 -1.539 -6.719 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.664 -2.858 -4.350 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.846 -4.425 -5.718 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.447 -2.798 -5.968 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.026 -1.603 -8.126 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.720 -5.657 -7.520 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.754 -1.889 -10.591 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.451 -5.934 -9.982 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.643 -5.011 -11.977 1.00 25.00 H new ATOM 403 N CYS A 30 -6.118 -4.903 -4.870 1.00 25.00 N ATOM 404 CA CYS A 30 -4.981 -5.811 -4.962 1.00 25.00 C ATOM 405 C CYS A 30 -5.311 -7.050 -5.782 1.00 25.00 C ATOM 406 O CYS A 30 -6.340 -7.685 -5.579 1.00 25.00 O ATOM 407 CB CYS A 30 -4.531 -6.247 -3.571 1.00 25.00 C ATOM 408 SG CYS A 30 -4.030 -4.850 -2.524 1.00 25.00 S ATOM 0 H CYS A 30 -6.859 -5.212 -4.241 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.179 -5.266 -5.460 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.343 -6.787 -3.084 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.697 -6.942 -3.665 1.00 25.00 H new ATOM 413 N ASN A 31 -4.392 -7.418 -6.659 1.00 25.00 N ATOM 414 CA ASN A 31 -4.486 -8.664 -7.410 1.00 25.00 C ATOM 415 C ASN A 31 -3.960 -9.772 -6.509 1.00 25.00 C ATOM 416 O ASN A 31 -3.201 -9.505 -5.575 1.00 25.00 O ATOM 417 CB ASN A 31 -3.619 -8.608 -8.677 1.00 25.00 C ATOM 418 CG ASN A 31 -4.177 -7.683 -9.727 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.332 -7.318 -9.694 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.359 -7.323 -10.677 1.00 25.00 N ATOM 0 H ASN A 31 -3.562 -6.865 -6.872 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.520 -8.837 -7.710 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.614 -8.282 -8.410 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.528 -9.611 -9.094 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.685 -6.713 -11.427 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.393 -7.651 -10.670 1.00 25.00 H new ATOM 427 N GLY A 32 -4.274 -11.018 -6.842 1.00 25.00 N ATOM 428 CA GLY A 32 -3.789 -12.162 -6.072 1.00 25.00 C ATOM 429 C GLY A 32 -2.288 -12.417 -6.138 1.00 25.00 C ATOM 430 O GLY A 32 -1.802 -13.362 -5.542 1.00 25.00 O ATOM 0 H GLY A 32 -4.861 -11.264 -7.639 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.069 -12.018 -5.028 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.306 -13.056 -6.420 1.00 25.00 H new ATOM 434 N ARG A 33 -1.550 -11.561 -6.838 1.00 25.00 N ATOM 435 CA ARG A 33 -0.102 -11.647 -6.918 1.00 25.00 C ATOM 436 C ARG A 33 0.551 -10.496 -6.158 1.00 25.00 C ATOM 437 O ARG A 33 1.674 -10.119 -6.444 1.00 25.00 O ATOM 438 CB ARG A 33 0.377 -11.678 -8.375 1.00 25.00 C ATOM 439 CG ARG A 33 -0.080 -12.911 -9.142 1.00 25.00 C ATOM 440 CD ARG A 33 0.644 -13.010 -10.480 1.00 25.00 C ATOM 441 NE ARG A 33 0.232 -14.208 -11.234 1.00 25.00 N ATOM 442 CZ ARG A 33 0.752 -14.600 -12.394 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.706 -13.932 -12.996 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.301 -15.685 -12.959 1.00 25.00 N ATOM 0 H ARG A 33 -1.946 -10.784 -7.368 1.00 25.00 H new ATOM 0 HA ARG A 33 0.201 -12.583 -6.450 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.014 -10.787 -8.887 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.466 -11.633 -8.391 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.113 -13.806 -8.551 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.156 -12.865 -9.307 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.438 -12.118 -11.072 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.720 -13.039 -10.310 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.511 -14.782 -10.835 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.075 -13.079 -12.575 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.079 -14.265 -13.885 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.442 -16.222 -12.512 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.691 -15.997 -13.848 1.00 25.00 H new ATOM 458 N ALA A 34 -0.211 -9.921 -5.230 1.00 25.00 N ATOM 459 CA ALA A 34 0.226 -8.822 -4.360 1.00 25.00 C ATOM 460 C ALA A 34 0.585 -7.582 -5.163 1.00 25.00 C ATOM 461 O ALA A 34 1.355 -6.730 -4.738 1.00 25.00 O ATOM 462 CB ALA A 34 1.387 -9.259 -3.449 1.00 25.00 C ATOM 0 H ALA A 34 -1.173 -10.211 -5.055 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.615 -8.559 -3.718 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.688 -8.423 -2.817 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.065 -10.090 -2.822 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.232 -9.573 -4.062 1.00 25.00 H new ATOM 468 N ILE A 35 -0.055 -7.459 -6.307 1.00 25.00 N ATOM 469 CA ILE A 35 0.107 -6.272 -7.144 1.00 25.00 C ATOM 470 C ILE A 35 -1.026 -5.342 -6.788 1.00 25.00 C ATOM 471 O ILE A 35 -2.144 -5.774 -6.570 1.00 25.00 O ATOM 472 CB ILE A 35 0.062 -6.584 -8.654 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.116 -7.657 -8.984 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.307 -5.289 -9.506 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.176 -8.037 -10.442 1.00 25.00 C ATOM 0 H ILE A 35 -0.692 -8.160 -6.684 1.00 25.00 H new ATOM 0 HA ILE A 35 1.087 -5.834 -6.957 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.929 -6.961 -8.907 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.096 -7.295 -8.674 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.905 -8.550 -8.396 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.270 -5.539 -10.566 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.464 -4.553 -9.279 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.286 -4.875 -9.265 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.943 -8.797 -10.589 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.209 -8.432 -10.755 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.419 -7.157 -11.038 1.00 25.00 H new ATOM 487 N CYS A 36 -0.719 -4.067 -6.745 1.00 25.00 N ATOM 488 CA CYS A 36 -1.693 -3.023 -6.439 1.00 25.00 C ATOM 489 C CYS A 36 -2.046 -2.308 -7.734 1.00 25.00 C ATOM 490 O CYS A 36 -1.145 -1.877 -8.473 1.00 25.00 O ATOM 491 CB CYS A 36 -1.102 -2.037 -5.439 1.00 25.00 C ATOM 492 SG CYS A 36 -2.203 -0.652 -5.019 1.00 25.00 S ATOM 0 H CYS A 36 0.221 -3.712 -6.922 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.589 -3.461 -5.998 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.846 -2.573 -4.525 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.173 -1.638 -5.845 1.00 25.00 H new ATOM 497 N VAL A 37 -3.337 -2.199 -8.018 1.00 25.00 N ATOM 498 CA VAL A 37 -3.828 -1.636 -9.256 1.00 25.00 C ATOM 499 C VAL A 37 -4.724 -0.473 -8.896 1.00 25.00 C ATOM 500 O VAL A 37 -5.838 -0.637 -8.396 1.00 25.00 O ATOM 501 CB VAL A 37 -4.631 -2.682 -10.064 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.111 -2.082 -11.398 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.774 -3.925 -10.335 1.00 25.00 C ATOM 0 H VAL A 37 -4.076 -2.504 -7.384 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.991 -1.315 -9.876 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.500 -2.972 -9.473 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.674 -2.832 -11.953 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.750 -1.221 -11.201 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.249 -1.767 -11.986 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.355 -4.650 -10.904 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.890 -3.640 -10.905 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.467 -4.369 -9.388 1.00 25.00 H new ATOM 513 N CYS A 38 -4.195 0.712 -9.107 1.00 25.00 N ATOM 514 CA CYS A 38 -4.941 1.937 -8.871 1.00 25.00 C ATOM 515 C CYS A 38 -6.026 2.096 -9.927 1.00 25.00 C ATOM 516 O CYS A 38 -5.863 1.678 -11.071 1.00 25.00 O ATOM 517 CB CYS A 38 -4.010 3.153 -8.920 1.00 25.00 C ATOM 518 SG CYS A 38 -2.679 3.132 -7.672 1.00 25.00 S ATOM 0 H CYS A 38 -3.243 0.858 -9.444 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.395 1.875 -7.882 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.561 3.212 -9.912 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.605 4.057 -8.785 1.00 25.00 H new ATOM 523 N ARG A 39 -7.112 2.742 -9.537 1.00 25.00 N ATOM 524 CA ARG A 39 -8.181 3.106 -10.446 1.00 25.00 C ATOM 525 C ARG A 39 -7.790 4.476 -10.975 1.00 25.00 C ATOM 526 O ARG A 39 -6.792 5.033 -10.520 1.00 25.00 O ATOM 527 CB ARG A 39 -9.519 3.153 -9.699 1.00 25.00 C ATOM 528 CG ARG A 39 -9.962 1.779 -9.198 1.00 25.00 C ATOM 529 CD ARG A 39 -11.282 1.855 -8.439 1.00 25.00 C ATOM 530 NE ARG A 39 -11.758 0.512 -8.050 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.412 -0.142 -6.945 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.595 0.363 -6.054 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.903 -1.333 -6.734 1.00 25.00 N ATOM 0 H ARG A 39 -7.276 3.030 -8.572 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.310 2.387 -11.255 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.434 3.834 -8.852 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.285 3.559 -10.359 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.067 1.100 -10.044 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.192 1.363 -8.548 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.156 2.470 -7.548 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.033 2.343 -9.060 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.408 0.046 -8.683 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.198 1.292 -6.195 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.356 -0.173 -5.220 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.542 -1.749 -7.412 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.648 -1.848 -5.891 1.00 25.00 H new ATOM 547 N ASN A 40 -8.556 5.009 -11.918 1.00 25.00 N ATOM 548 CA ASN A 40 -8.320 6.344 -12.425 1.00 25.00 C ATOM 549 C ASN A 40 -8.351 7.343 -11.278 1.00 25.00 C ATOM 550 O ASN A 40 -7.706 8.394 -11.389 1.00 25.00 O ATOM 551 CB ASN A 40 -9.352 6.735 -13.501 1.00 25.00 C ATOM 552 CG ASN A 40 -10.761 6.889 -12.949 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.061 7.796 -12.192 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.634 6.005 -13.353 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.013 7.044 -10.265 1.00 25.00 O ATOM 0 H ASN A 40 -9.349 4.530 -12.346 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.336 6.358 -12.894 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.046 7.672 -13.966 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.356 5.977 -14.284 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.601 6.061 -13.034 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.348 5.259 -13.987 1.00 25.00 H new TER 562 ASN A 40