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+ 174:sc= 0.329 (180deg=0.317) USER MOD Single : A 2 THR OG1 : rot 159:sc= 0.581 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0.201 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.02 K(o=1,f=-7.2!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc=-0.00382 K(o=-0.0038,f=-1.4) USER MOD Single : A 40 ASN : amide:sc= 0.0916 K(o=0.092,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.012 -1.126 -8.763 1.00 0.00 N ATOM 2 CA ALA A 1 2.645 -1.064 -7.409 1.00 25.00 C ATOM 3 C ALA A 1 2.438 -2.388 -6.690 1.00 25.00 C ATOM 4 O ALA A 1 1.961 -3.323 -7.311 1.00 25.00 O ATOM 5 CB ALA A 1 2.053 0.124 -6.589 1.00 25.00 C ATOM 0 H1 ALA A 1 2.064 -0.190 -9.214 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.515 -1.822 -9.350 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.016 -1.409 -8.668 1.00 0.00 H new ATOM 0 HA ALA A 1 3.716 -0.892 -7.515 1.00 25.00 H new ATOM 0 HB1 ALA A 1 2.523 0.157 -5.606 1.00 25.00 H new ATOM 0 HB2 ALA A 1 2.244 1.060 -7.114 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.978 -0.014 -6.473 1.00 25.00 H new ATOM 13 N THR A 2 2.766 -2.471 -5.406 1.00 25.00 N ATOM 14 CA THR A 2 2.583 -3.713 -4.644 1.00 25.00 C ATOM 15 C THR A 2 1.546 -3.539 -3.534 1.00 25.00 C ATOM 16 O THR A 2 1.230 -2.417 -3.133 1.00 25.00 O ATOM 17 CB THR A 2 3.919 -4.218 -4.021 1.00 25.00 C ATOM 18 OG1 THR A 2 3.678 -5.462 -3.371 1.00 25.00 O ATOM 19 CG2 THR A 2 4.472 -3.240 -2.980 1.00 25.00 C ATOM 0 H THR A 2 3.159 -1.699 -4.867 1.00 25.00 H new ATOM 0 HA THR A 2 2.227 -4.458 -5.356 1.00 25.00 H new ATOM 0 HB THR A 2 4.647 -4.315 -4.826 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.523 -5.948 -3.272 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.404 -3.632 -2.572 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.660 -2.275 -3.451 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.747 -3.116 -2.176 1.00 25.00 H new ATOM 27 N CYS A 3 1.012 -4.663 -3.082 1.00 25.00 N ATOM 28 CA CYS A 3 0.027 -4.736 -2.010 1.00 25.00 C ATOM 29 C CYS A 3 0.703 -5.343 -0.765 1.00 25.00 C ATOM 30 O CYS A 3 0.063 -5.565 0.263 1.00 25.00 O ATOM 31 CB CYS A 3 -1.139 -5.616 -2.487 1.00 25.00 C ATOM 32 SG CYS A 3 -2.627 -5.585 -1.437 1.00 25.00 S ATOM 0 H CYS A 3 1.258 -5.577 -3.461 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.356 -3.748 -1.753 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.419 -5.303 -3.493 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.788 -6.645 -2.559 1.00 25.00 H new ATOM 37 N ASP A 4 1.989 -5.638 -0.892 1.00 25.00 N ATOM 38 CA ASP A 4 2.762 -6.278 0.176 1.00 25.00 C ATOM 39 C ASP A 4 3.051 -5.375 1.359 1.00 25.00 C ATOM 40 O ASP A 4 3.138 -4.157 1.233 1.00 25.00 O ATOM 41 CB ASP A 4 4.124 -6.727 -0.355 1.00 25.00 C ATOM 42 CG ASP A 4 4.018 -7.906 -1.286 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.292 -8.860 -0.938 1.00 25.00 O ATOM 44 OD2 ASP A 4 4.635 -7.873 -2.371 1.00 25.00 O ATOM 0 H ASP A 4 2.530 -5.443 -1.735 1.00 25.00 H new ATOM 0 HA ASP A 4 2.139 -7.109 0.508 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.599 -5.897 -0.878 1.00 25.00 H new ATOM 0 HB3 ASP A 4 4.770 -6.987 0.484 1.00 25.00 H new ATOM 49 N LEU A 5 3.345 -6.010 2.484 1.00 25.00 N ATOM 50 CA LEU A 5 3.827 -5.330 3.684 1.00 25.00 C ATOM 51 C LEU A 5 5.333 -5.522 3.740 1.00 25.00 C ATOM 52 O LEU A 5 5.934 -5.849 4.758 1.00 25.00 O ATOM 53 CB LEU A 5 3.136 -5.891 4.932 1.00 25.00 C ATOM 54 CG LEU A 5 3.217 -7.426 5.098 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.591 -7.815 6.519 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.885 -8.079 4.715 1.00 25.00 C ATOM 0 H LEU A 5 3.256 -7.020 2.594 1.00 25.00 H new ATOM 0 HA LEU A 5 3.593 -4.266 3.651 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.577 -5.423 5.812 1.00 25.00 H new ATOM 0 HB3 LEU A 5 2.086 -5.600 4.908 1.00 25.00 H new ATOM 0 HG LEU A 5 3.999 -7.786 4.429 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.639 -8.901 6.598 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.563 -7.390 6.769 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.840 -7.433 7.210 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.961 -9.159 4.838 1.00 25.00 H new ATOM 0 HD22 LEU A 5 1.093 -7.695 5.358 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.652 -7.848 3.676 1.00 25.00 H new ATOM 68 N LEU A 6 5.916 -5.308 2.583 1.00 25.00 N ATOM 69 CA LEU A 6 7.348 -5.485 2.373 1.00 25.00 C ATOM 70 C LEU A 6 8.082 -4.306 2.984 1.00 25.00 C ATOM 71 O LEU A 6 9.193 -4.419 3.482 1.00 25.00 O ATOM 72 CB LEU A 6 7.639 -5.561 0.868 1.00 25.00 C ATOM 73 CG LEU A 6 9.097 -5.827 0.452 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.596 -7.182 0.958 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.197 -5.777 -1.073 1.00 25.00 C ATOM 0 H LEU A 6 5.412 -5.004 1.750 1.00 25.00 H new ATOM 0 HA LEU A 6 7.684 -6.408 2.845 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.016 -6.347 0.442 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.323 -4.622 0.414 1.00 25.00 H new ATOM 0 HG LEU A 6 9.726 -5.058 0.900 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.629 -7.330 0.643 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.542 -7.206 2.046 1.00 25.00 H new ATOM 0 HD13 LEU A 6 8.973 -7.976 0.546 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.227 -5.964 -1.376 1.00 25.00 H new ATOM 0 HD22 LEU A 6 8.547 -6.538 -1.505 1.00 25.00 H new ATOM 0 HD23 LEU A 6 8.888 -4.793 -1.426 1.00 25.00 H new ATOM 87 N SER A 7 7.418 -3.165 2.944 1.00 25.00 N ATOM 88 CA SER A 7 7.989 -1.909 3.426 1.00 25.00 C ATOM 89 C SER A 7 7.883 -1.696 4.922 1.00 25.00 C ATOM 90 O SER A 7 8.119 -0.600 5.426 1.00 25.00 O ATOM 91 CB SER A 7 7.276 -0.758 2.741 1.00 25.00 C ATOM 92 OG SER A 7 7.209 -0.973 1.338 1.00 25.00 O ATOM 0 H SER A 7 6.470 -3.077 2.578 1.00 25.00 H new ATOM 0 HA SER A 7 9.052 -1.954 3.190 1.00 25.00 H new ATOM 0 HB2 SER A 7 6.270 -0.654 3.147 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.800 0.175 2.946 1.00 25.00 H new ATOM 0 HG SER A 7 6.745 -0.222 0.914 1.00 25.00 H new ATOM 98 N GLY A 8 7.462 -2.730 5.619 1.00 25.00 N ATOM 99 CA GLY A 8 7.183 -2.614 7.025 1.00 25.00 C ATOM 100 C GLY A 8 5.687 -2.536 7.097 1.00 25.00 C ATOM 101 O GLY A 8 4.960 -3.398 6.620 1.00 25.00 O ATOM 0 H GLY A 8 7.307 -3.660 5.229 1.00 25.00 H new ATOM 0 HA2 GLY A 8 7.564 -3.472 7.579 1.00 25.00 H new ATOM 0 HA3 GLY A 8 7.649 -1.726 7.452 1.00 25.00 H new ATOM 105 N THR A 9 5.240 -1.486 7.746 1.00 25.00 N ATOM 106 CA THR A 9 3.845 -1.170 7.886 1.00 25.00 C ATOM 107 C THR A 9 3.055 -1.172 6.592 1.00 25.00 C ATOM 108 O THR A 9 3.582 -1.148 5.483 1.00 25.00 O ATOM 109 CB THR A 9 3.691 0.168 8.614 1.00 25.00 C ATOM 110 OG1 THR A 9 2.563 0.910 8.150 1.00 25.00 O ATOM 111 CG2 THR A 9 4.937 1.063 8.494 1.00 25.00 C ATOM 0 H THR A 9 5.856 -0.813 8.202 1.00 25.00 H new ATOM 0 HA THR A 9 3.413 -1.979 8.475 1.00 25.00 H new ATOM 0 HB THR A 9 3.548 -0.103 9.660 1.00 25.00 H new ATOM 0 HG1 THR A 9 2.502 1.755 8.643 1.00 25.00 H new ATOM 0 HG21 THR A 9 4.767 1.997 9.030 1.00 25.00 H new ATOM 0 HG22 THR A 9 5.797 0.549 8.924 1.00 25.00 H new ATOM 0 HG23 THR A 9 5.131 1.278 7.443 1.00 25.00 H new ATOM 119 N GLY A 10 1.758 -1.271 6.791 1.00 25.00 N ATOM 120 CA GLY A 10 0.836 -1.486 5.684 1.00 25.00 C ATOM 121 C GLY A 10 0.299 -2.904 5.689 1.00 25.00 C ATOM 122 O GLY A 10 -0.256 -3.382 4.704 1.00 25.00 O ATOM 0 H GLY A 10 1.313 -1.207 7.707 1.00 25.00 H new ATOM 0 HA2 GLY A 10 0.008 -0.780 5.754 1.00 25.00 H new ATOM 0 HA3 GLY A 10 1.344 -1.289 4.740 1.00 25.00 H new ATOM 126 N VAL A 11 0.488 -3.585 6.815 1.00 25.00 N ATOM 127 CA VAL A 11 0.063 -4.973 6.997 1.00 25.00 C ATOM 128 C VAL A 11 -1.407 -5.155 6.659 1.00 25.00 C ATOM 129 O VAL A 11 -1.812 -6.130 6.024 1.00 25.00 O ATOM 130 CB VAL A 11 0.346 -5.411 8.446 1.00 25.00 C ATOM 131 CG1 VAL A 11 0.009 -6.893 8.661 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.822 -5.136 8.816 1.00 25.00 C ATOM 0 H VAL A 11 0.945 -3.187 7.636 1.00 25.00 H new ATOM 0 HA VAL A 11 0.632 -5.601 6.312 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.297 -4.824 9.101 1.00 25.00 H new ATOM 0 HG11 VAL A 11 0.221 -7.168 9.694 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.047 -7.060 8.450 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.614 -7.505 7.991 1.00 25.00 H new ATOM 0 HG21 VAL A 11 2.004 -5.452 9.843 1.00 25.00 H new ATOM 0 HG22 VAL A 11 2.475 -5.693 8.144 1.00 25.00 H new ATOM 0 HG23 VAL A 11 2.028 -4.070 8.722 1.00 25.00 H new ATOM 142 N LYS A 12 -2.192 -4.150 6.991 1.00 25.00 N ATOM 143 CA LYS A 12 -3.554 -4.067 6.520 1.00 25.00 C ATOM 144 C LYS A 12 -3.448 -3.681 5.047 1.00 25.00 C ATOM 145 O LYS A 12 -3.109 -2.546 4.729 1.00 25.00 O ATOM 146 CB LYS A 12 -4.292 -2.990 7.301 1.00 25.00 C ATOM 147 CG LYS A 12 -4.617 -3.355 8.761 1.00 25.00 C ATOM 148 CD LYS A 12 -5.684 -4.455 8.874 1.00 25.00 C ATOM 149 CE LYS A 12 -6.053 -4.704 10.342 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.093 -5.789 10.495 1.00 25.00 N ATOM 0 H LYS A 12 -1.905 -3.376 7.590 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.100 -5.001 6.650 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -3.691 -2.081 7.294 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.223 -2.760 6.783 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -3.706 -3.686 9.260 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -4.962 -2.464 9.286 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -6.573 -4.165 8.315 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.312 -5.377 8.426 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -5.157 -4.981 10.898 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -6.428 -3.780 10.782 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -7.310 -5.922 11.503 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -7.958 -5.515 9.988 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -6.727 -6.679 10.100 1.00 25.00 H new ATOM 164 N HIS A 13 -3.724 -4.630 4.160 1.00 25.00 N ATOM 165 CA HIS A 13 -3.535 -4.452 2.706 1.00 25.00 C ATOM 166 C HIS A 13 -4.342 -3.329 2.052 1.00 25.00 C ATOM 167 O HIS A 13 -4.117 -2.988 0.891 1.00 25.00 O ATOM 168 CB HIS A 13 -3.827 -5.773 1.987 1.00 25.00 C ATOM 169 CG HIS A 13 -2.757 -6.806 2.169 1.00 25.00 C ATOM 170 ND1 HIS A 13 -2.812 -8.082 1.600 1.00 25.00 N ATOM 171 CD2 HIS A 13 -1.572 -6.779 2.839 1.00 25.00 C ATOM 172 CE1 HIS A 13 -1.708 -8.745 1.932 1.00 25.00 C ATOM 173 NE2 HIS A 13 -0.957 -7.980 2.677 1.00 25.00 N ATOM 0 H HIS A 13 -4.086 -5.548 4.418 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.494 -4.146 2.598 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -4.773 -6.174 2.352 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -3.953 -5.577 0.922 1.00 25.00 H new ATOM 0 HD1 HIS A 13 -3.573 -8.444 1.025 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.186 -5.944 3.404 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -1.471 -9.755 1.633 1.00 25.00 H new ATOM 182 N SER A 14 -5.188 -2.672 2.828 1.00 25.00 N ATOM 183 CA SER A 14 -5.878 -1.464 2.392 1.00 25.00 C ATOM 184 C SER A 14 -4.893 -0.343 2.082 1.00 25.00 C ATOM 185 O SER A 14 -5.220 0.628 1.412 1.00 25.00 O ATOM 186 CB SER A 14 -6.830 -1.016 3.495 1.00 25.00 C ATOM 187 OG SER A 14 -6.992 -2.065 4.442 1.00 25.00 O ATOM 0 H SER A 14 -5.418 -2.959 3.779 1.00 25.00 H new ATOM 0 HA SER A 14 -6.430 -1.688 1.479 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.439 -0.126 3.987 1.00 25.00 H new ATOM 0 HB3 SER A 14 -7.796 -0.746 3.068 1.00 25.00 H new ATOM 0 HG SER A 14 -7.603 -1.774 5.151 1.00 25.00 H new ATOM 193 N ALA A 15 -3.666 -0.528 2.535 1.00 25.00 N ATOM 194 CA ALA A 15 -2.575 0.381 2.283 1.00 25.00 C ATOM 195 C ALA A 15 -2.359 0.642 0.790 1.00 25.00 C ATOM 196 O ALA A 15 -2.050 1.756 0.387 1.00 25.00 O ATOM 197 CB ALA A 15 -1.294 -0.162 2.921 1.00 25.00 C ATOM 0 H ALA A 15 -3.400 -1.334 3.100 1.00 25.00 H new ATOM 0 HA ALA A 15 -2.835 1.339 2.734 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.472 0.527 2.729 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.438 -0.264 3.997 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.059 -1.136 2.492 1.00 25.00 H new ATOM 203 N CYS A 16 -2.554 -0.378 -0.031 1.00 25.00 N ATOM 204 CA CYS A 16 -2.421 -0.223 -1.481 1.00 25.00 C ATOM 205 C CYS A 16 -3.453 0.744 -2.022 1.00 25.00 C ATOM 206 O CYS A 16 -3.152 1.642 -2.813 1.00 25.00 O ATOM 207 CB CYS A 16 -2.565 -1.585 -2.172 1.00 25.00 C ATOM 208 SG CYS A 16 -3.430 -1.539 -3.781 1.00 25.00 S ATOM 0 H CYS A 16 -2.804 -1.319 0.274 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.431 0.183 -1.690 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.572 -2.008 -2.321 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.102 -2.260 -1.506 1.00 25.00 H new ATOM 213 N ALA A 17 -4.668 0.577 -1.550 1.00 25.00 N ATOM 214 CA ALA A 17 -5.776 1.415 -1.978 1.00 25.00 C ATOM 215 C ALA A 17 -5.519 2.850 -1.555 1.00 25.00 C ATOM 216 O ALA A 17 -5.742 3.788 -2.314 1.00 25.00 O ATOM 217 CB ALA A 17 -7.102 0.901 -1.395 1.00 25.00 C ATOM 0 H ALA A 17 -4.919 -0.135 -0.865 1.00 25.00 H new ATOM 0 HA ALA A 17 -5.854 1.376 -3.064 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -7.918 1.542 -1.727 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.279 -0.119 -1.737 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.050 0.915 -0.306 1.00 25.00 H new ATOM 223 N ALA A 18 -5.002 2.993 -0.350 1.00 25.00 N ATOM 224 CA ALA A 18 -4.681 4.300 0.204 1.00 25.00 C ATOM 225 C ALA A 18 -3.557 4.970 -0.574 1.00 25.00 C ATOM 226 O ALA A 18 -3.586 6.165 -0.816 1.00 25.00 O ATOM 227 CB ALA A 18 -4.310 4.168 1.686 1.00 25.00 C ATOM 0 H ALA A 18 -4.792 2.212 0.272 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.564 4.933 0.117 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.072 5.152 2.090 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.151 3.744 2.235 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.444 3.514 1.787 1.00 25.00 H new ATOM 233 N HIS A 19 -2.581 4.189 -0.998 1.00 25.00 N ATOM 234 CA HIS A 19 -1.464 4.710 -1.744 1.00 25.00 C ATOM 235 C HIS A 19 -1.936 5.322 -3.056 1.00 25.00 C ATOM 236 O HIS A 19 -1.393 6.314 -3.523 1.00 25.00 O ATOM 237 CB HIS A 19 -0.416 3.626 -2.006 1.00 25.00 C ATOM 238 CG HIS A 19 0.898 4.176 -2.463 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.847 4.726 -1.597 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.450 4.298 -3.700 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.886 5.145 -2.309 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.668 4.896 -3.573 1.00 25.00 N ATOM 0 H HIS A 19 -2.545 3.183 -0.834 1.00 25.00 H new ATOM 0 HA HIS A 19 -0.997 5.490 -1.143 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.264 3.049 -1.094 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.796 2.937 -2.760 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.999 3.975 -4.627 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.771 5.617 -1.907 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.305 5.114 -4.339 1.00 25.00 H new ATOM 251 N CYS A 20 -2.970 4.731 -3.630 1.00 25.00 N ATOM 252 CA CYS A 20 -3.572 5.256 -4.846 1.00 25.00 C ATOM 253 C CYS A 20 -4.439 6.483 -4.548 1.00 25.00 C ATOM 254 O CYS A 20 -4.400 7.461 -5.284 1.00 25.00 O ATOM 255 CB CYS A 20 -4.419 4.178 -5.504 1.00 25.00 C ATOM 256 SG CYS A 20 -3.462 2.703 -5.979 1.00 25.00 S ATOM 0 H CYS A 20 -3.412 3.884 -3.273 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.771 5.559 -5.521 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.214 3.882 -4.820 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -4.899 4.593 -6.391 1.00 25.00 H new ATOM 261 N LEU A 21 -5.185 6.441 -3.449 1.00 25.00 N ATOM 262 CA LEU A 21 -6.032 7.569 -3.037 1.00 25.00 C ATOM 263 C LEU A 21 -5.192 8.829 -2.832 1.00 25.00 C ATOM 264 O LEU A 21 -5.611 9.923 -3.179 1.00 25.00 O ATOM 265 CB LEU A 21 -6.761 7.242 -1.722 1.00 25.00 C ATOM 266 CG LEU A 21 -8.003 6.341 -1.739 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.416 6.005 -0.305 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.170 7.012 -2.449 1.00 25.00 C ATOM 0 H LEU A 21 -5.224 5.638 -2.822 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.761 7.743 -3.829 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -6.034 6.780 -1.054 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -7.053 8.189 -1.269 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.747 5.431 -2.282 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.298 5.365 -0.321 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.600 5.485 0.196 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.645 6.925 0.233 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -10.032 6.345 -2.442 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.424 7.939 -1.935 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.891 7.233 -3.479 1.00 25.00 H new ATOM 280 N LEU A 22 -3.979 8.658 -2.321 1.00 25.00 N ATOM 281 CA LEU A 22 -3.056 9.778 -2.105 1.00 25.00 C ATOM 282 C LEU A 22 -2.630 10.469 -3.403 1.00 25.00 C ATOM 283 O LEU A 22 -2.207 11.615 -3.383 1.00 25.00 O ATOM 284 CB LEU A 22 -1.799 9.289 -1.372 1.00 25.00 C ATOM 285 CG LEU A 22 -1.960 8.972 0.126 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.709 8.248 0.628 1.00 25.00 C ATOM 287 CD2 LEU A 22 -2.185 10.242 0.949 1.00 25.00 C ATOM 0 H LEU A 22 -3.605 7.750 -2.045 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.598 10.509 -1.505 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.438 8.391 -1.874 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -1.024 10.048 -1.479 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.837 8.336 0.247 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.820 8.022 1.689 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.578 7.320 0.071 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.163 8.885 0.482 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.294 9.979 2.001 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.332 10.910 0.828 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -3.089 10.743 0.604 1.00 25.00 H new ATOM 299 N ARG A 23 -2.768 9.790 -4.536 1.00 25.00 N ATOM 300 CA ARG A 23 -2.451 10.398 -5.835 1.00 25.00 C ATOM 301 C ARG A 23 -3.659 11.125 -6.411 1.00 25.00 C ATOM 302 O ARG A 23 -3.622 11.590 -7.543 1.00 25.00 O ATOM 303 CB ARG A 23 -2.030 9.341 -6.854 1.00 25.00 C ATOM 304 CG ARG A 23 -0.880 8.449 -6.427 1.00 25.00 C ATOM 305 CD ARG A 23 -0.200 7.864 -7.662 1.00 25.00 C ATOM 306 NE ARG A 23 -1.184 7.281 -8.593 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.940 6.904 -9.841 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.251 6.992 -10.384 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.922 6.437 -10.556 1.00 25.00 N ATOM 0 H ARG A 23 -3.094 8.825 -4.588 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.635 11.098 -5.656 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.892 8.712 -7.078 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.753 9.844 -7.781 1.00 25.00 H new ATOM 0 HG2 ARG A 23 -0.161 9.021 -5.840 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.247 7.647 -5.787 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.367 8.644 -8.171 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.514 7.098 -7.358 1.00 25.00 H new ATOM 0 HE ARG A 23 -2.135 7.157 -8.247 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.032 7.362 -9.842 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.396 6.691 -11.348 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.857 6.367 -10.154 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.757 6.141 -11.518 1.00 25.00 H new ATOM 323 N GLY A 24 -4.756 11.139 -5.670 1.00 25.00 N ATOM 324 CA GLY A 24 -5.987 11.726 -6.163 1.00 25.00 C ATOM 325 C GLY A 24 -6.793 10.756 -7.006 1.00 25.00 C ATOM 326 O GLY A 24 -7.740 11.159 -7.678 1.00 25.00 O ATOM 0 H GLY A 24 -4.817 10.751 -4.728 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.591 12.059 -5.319 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.753 12.610 -6.756 1.00 25.00 H new ATOM 330 N ASN A 25 -6.438 9.474 -6.970 1.00 25.00 N ATOM 331 CA ASN A 25 -7.194 8.454 -7.703 1.00 25.00 C ATOM 332 C ASN A 25 -8.379 8.019 -6.850 1.00 25.00 C ATOM 333 O ASN A 25 -8.394 8.231 -5.646 1.00 25.00 O ATOM 334 CB ASN A 25 -6.343 7.210 -8.006 1.00 25.00 C ATOM 335 CG ASN A 25 -5.185 7.494 -8.927 1.00 25.00 C ATOM 336 OD1 ASN A 25 -4.062 7.074 -8.661 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.438 8.168 -10.014 1.00 25.00 N ATOM 0 H ASN A 25 -5.639 9.116 -6.447 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.513 8.891 -8.649 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.963 6.801 -7.070 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.976 6.445 -8.454 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.690 8.363 -10.679 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.384 8.500 -10.199 1.00 25.00 H new ATOM 344 N ARG A 26 -9.329 7.341 -7.474 1.00 25.00 N ATOM 345 CA ARG A 26 -10.503 6.784 -6.803 1.00 25.00 C ATOM 346 C ARG A 26 -10.132 5.717 -5.773 1.00 25.00 C ATOM 347 O ARG A 26 -10.934 5.378 -4.914 1.00 25.00 O ATOM 348 CB ARG A 26 -11.451 6.189 -7.848 1.00 25.00 C ATOM 349 CG ARG A 26 -12.617 7.098 -8.356 1.00 25.00 C ATOM 350 CD ARG A 26 -12.337 8.615 -8.386 1.00 25.00 C ATOM 351 NE ARG A 26 -11.233 8.997 -9.283 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.491 10.092 -9.151 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.697 10.965 -8.197 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.515 10.313 -9.977 1.00 25.00 N ATOM 0 H ARG A 26 -9.310 7.157 -8.477 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.993 7.596 -6.265 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.857 5.889 -8.711 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.888 5.282 -7.430 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.885 6.780 -9.363 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.488 6.923 -7.724 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -13.242 9.136 -8.697 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -12.106 8.953 -7.376 1.00 25.00 H new ATOM 0 HE ARG A 26 -11.022 8.375 -10.063 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.448 10.816 -7.523 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -10.106 11.794 -8.128 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.319 9.648 -10.725 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.944 11.152 -9.879 1.00 25.00 H new ATOM 368 N GLY A 27 -8.926 5.175 -5.872 1.00 25.00 N ATOM 369 CA GLY A 27 -8.463 4.183 -4.916 1.00 25.00 C ATOM 370 C GLY A 27 -7.708 3.130 -5.680 1.00 25.00 C ATOM 371 O GLY A 27 -7.373 3.354 -6.834 1.00 25.00 O ATOM 0 H GLY A 27 -8.253 5.406 -6.603 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.821 4.645 -4.166 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.306 3.740 -4.386 1.00 25.00 H new ATOM 375 N GLY A 28 -7.457 1.983 -5.071 1.00 25.00 N ATOM 376 CA GLY A 28 -6.771 0.899 -5.759 1.00 25.00 C ATOM 377 C GLY A 28 -7.296 -0.432 -5.277 1.00 25.00 C ATOM 378 O GLY A 28 -8.053 -0.468 -4.307 1.00 25.00 O ATOM 0 H GLY A 28 -7.716 1.778 -4.106 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -6.918 0.989 -6.835 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.698 0.963 -5.578 1.00 25.00 H new ATOM 382 N TYR A 29 -6.932 -1.511 -5.951 1.00 25.00 N ATOM 383 CA TYR A 29 -7.315 -2.840 -5.552 1.00 25.00 C ATOM 384 C TYR A 29 -6.107 -3.746 -5.693 1.00 25.00 C ATOM 385 O TYR A 29 -5.151 -3.389 -6.382 1.00 25.00 O ATOM 386 CB TYR A 29 -8.517 -3.352 -6.352 1.00 25.00 C ATOM 387 CG TYR A 29 -8.297 -3.413 -7.850 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.574 -2.296 -8.670 1.00 25.00 C ATOM 389 CD2 TYR A 29 -7.831 -4.595 -8.464 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.397 -2.365 -10.079 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.655 -4.665 -9.870 1.00 25.00 C ATOM 392 CZ TYR A 29 -7.945 -3.554 -10.662 1.00 25.00 C ATOM 393 OH TYR A 29 -7.786 -3.633 -12.020 1.00 25.00 O ATOM 0 H TYR A 29 -6.359 -1.481 -6.794 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.639 -2.830 -4.511 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.777 -4.349 -5.995 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.373 -2.708 -6.149 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -8.925 -1.379 -8.221 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.605 -5.458 -7.855 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.610 -1.505 -10.696 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.297 -5.576 -10.326 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.464 -4.527 -12.260 1.00 25.00 H new ATOM 403 N CYS A 30 -6.131 -4.890 -5.023 1.00 25.00 N ATOM 404 CA CYS A 30 -5.015 -5.823 -5.075 1.00 25.00 C ATOM 405 C CYS A 30 -5.367 -7.071 -5.869 1.00 25.00 C ATOM 406 O CYS A 30 -6.371 -7.723 -5.609 1.00 25.00 O ATOM 407 CB CYS A 30 -4.589 -6.231 -3.667 1.00 25.00 C ATOM 408 SG CYS A 30 -4.071 -4.822 -2.640 1.00 25.00 S ATOM 0 H CYS A 30 -6.910 -5.194 -4.438 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.192 -5.311 -5.574 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.417 -6.744 -3.178 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.768 -6.944 -3.735 1.00 25.00 H new ATOM 413 N ASN A 31 -4.501 -7.413 -6.808 1.00 25.00 N ATOM 414 CA ASN A 31 -4.627 -8.655 -7.565 1.00 25.00 C ATOM 415 C ASN A 31 -4.124 -9.786 -6.676 1.00 25.00 C ATOM 416 O ASN A 31 -3.366 -9.547 -5.736 1.00 25.00 O ATOM 417 CB ASN A 31 -3.775 -8.605 -8.840 1.00 25.00 C ATOM 418 CG ASN A 31 -4.317 -7.642 -9.866 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.477 -7.291 -9.845 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.480 -7.234 -10.779 1.00 25.00 N ATOM 0 H ASN A 31 -3.695 -6.845 -7.069 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.667 -8.806 -7.855 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.756 -8.317 -8.580 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.723 -9.603 -9.276 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.794 -6.596 -11.510 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.511 -7.553 -10.762 1.00 25.00 H new ATOM 427 N GLY A 32 -4.471 -11.020 -7.022 1.00 25.00 N ATOM 428 CA GLY A 32 -4.041 -12.185 -6.252 1.00 25.00 C ATOM 429 C GLY A 32 -2.547 -12.490 -6.248 1.00 25.00 C ATOM 430 O GLY A 32 -2.127 -13.458 -5.640 1.00 25.00 O ATOM 0 H GLY A 32 -5.050 -11.242 -7.832 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -4.363 -12.048 -5.220 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.566 -13.060 -6.636 1.00 25.00 H new ATOM 434 N ARG A 33 -1.743 -11.654 -6.899 1.00 25.00 N ATOM 435 CA ARG A 33 -0.300 -11.780 -6.893 1.00 25.00 C ATOM 436 C ARG A 33 0.352 -10.603 -6.170 1.00 25.00 C ATOM 437 O ARG A 33 1.489 -10.257 -6.445 1.00 25.00 O ATOM 438 CB ARG A 33 0.259 -11.943 -8.313 1.00 25.00 C ATOM 439 CG ARG A 33 -0.143 -13.260 -8.971 1.00 25.00 C ATOM 440 CD ARG A 33 0.709 -13.533 -10.207 1.00 25.00 C ATOM 441 NE ARG A 33 0.393 -14.842 -10.806 1.00 25.00 N ATOM 442 CZ ARG A 33 1.059 -15.409 -11.807 1.00 25.00 C ATOM 443 NH1 ARG A 33 2.086 -14.832 -12.382 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.683 -16.580 -12.240 1.00 25.00 N ATOM 0 H ARG A 33 -2.084 -10.865 -7.449 1.00 25.00 H new ATOM 0 HA ARG A 33 -0.052 -12.687 -6.342 1.00 25.00 H new ATOM 0 HB2 ARG A 33 -0.089 -11.115 -8.931 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.347 -11.879 -8.278 1.00 25.00 H new ATOM 0 HG2 ARG A 33 -0.029 -14.077 -8.258 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.196 -13.225 -9.251 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.545 -12.746 -10.943 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.764 -13.501 -9.936 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.401 -15.354 -10.421 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.400 -13.915 -12.064 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.571 -15.300 -13.148 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.114 -17.050 -11.811 1.00 25.00 H new ATOM 0 HH22 ARG A 33 1.186 -17.026 -13.007 1.00 25.00 H new ATOM 458 N ALA A 34 -0.414 -9.989 -5.273 1.00 25.00 N ATOM 459 CA ALA A 34 0.029 -8.884 -4.418 1.00 25.00 C ATOM 460 C ALA A 34 0.427 -7.673 -5.241 1.00 25.00 C ATOM 461 O ALA A 34 1.220 -6.838 -4.827 1.00 25.00 O ATOM 462 CB ALA A 34 1.169 -9.327 -3.477 1.00 25.00 C ATOM 0 H ALA A 34 -1.387 -10.251 -5.114 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.816 -8.591 -3.794 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.476 -8.486 -2.856 1.00 25.00 H new ATOM 0 HB2 ALA A 34 0.820 -10.140 -2.840 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.018 -9.669 -4.069 1.00 25.00 H new ATOM 468 N ILE A 35 -0.202 -7.551 -6.392 1.00 25.00 N ATOM 469 CA ILE A 35 0.005 -6.385 -7.243 1.00 25.00 C ATOM 470 C ILE A 35 -1.096 -5.410 -6.917 1.00 25.00 C ATOM 471 O ILE A 35 -2.239 -5.786 -6.748 1.00 25.00 O ATOM 472 CB ILE A 35 -0.038 -6.712 -8.738 1.00 25.00 C ATOM 473 CG1 ILE A 35 0.964 -7.839 -9.039 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.270 -5.433 -9.602 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.107 -8.163 -10.498 1.00 25.00 C ATOM 0 H ILE A 35 -0.858 -8.238 -6.763 1.00 25.00 H new ATOM 0 HA ILE A 35 0.999 -5.981 -7.048 1.00 25.00 H new ATOM 0 HB ILE A 35 -1.040 -7.048 -9.003 1.00 25.00 H new ATOM 0 HG12 ILE A 35 1.940 -7.557 -8.644 1.00 25.00 H new ATOM 0 HG13 ILE A 35 0.652 -8.738 -8.508 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.233 -5.691 -10.660 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.473 -4.664 -9.390 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.263 -5.057 -9.354 1.00 25.00 H new ATOM 0 HD11 ILE A 35 1.832 -8.967 -10.623 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.143 -8.478 -10.897 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.450 -7.279 -11.035 1.00 25.00 H new ATOM 487 N CYS A 36 -0.723 -4.155 -6.850 1.00 25.00 N ATOM 488 CA CYS A 36 -1.648 -3.065 -6.540 1.00 25.00 C ATOM 489 C CYS A 36 -1.944 -2.308 -7.826 1.00 25.00 C ATOM 490 O CYS A 36 -1.011 -1.889 -8.531 1.00 25.00 O ATOM 491 CB CYS A 36 -1.024 -2.123 -5.513 1.00 25.00 C ATOM 492 SG CYS A 36 -2.082 -0.717 -5.052 1.00 25.00 S ATOM 0 H CYS A 36 0.236 -3.847 -7.009 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.570 -3.467 -6.121 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.782 -2.691 -4.615 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.084 -1.741 -5.911 1.00 25.00 H new ATOM 497 N VAL A 37 -3.224 -2.149 -8.137 1.00 25.00 N ATOM 498 CA VAL A 37 -3.668 -1.531 -9.360 1.00 25.00 C ATOM 499 C VAL A 37 -4.597 -0.399 -8.974 1.00 25.00 C ATOM 500 O VAL A 37 -5.708 -0.598 -8.488 1.00 25.00 O ATOM 501 CB VAL A 37 -4.420 -2.542 -10.251 1.00 25.00 C ATOM 502 CG1 VAL A 37 -4.873 -1.878 -11.563 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.529 -3.752 -10.564 1.00 25.00 C ATOM 0 H VAL A 37 -3.987 -2.453 -7.532 1.00 25.00 H new ATOM 0 HA VAL A 37 -2.812 -1.167 -9.929 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.300 -2.882 -9.705 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.401 -2.608 -12.177 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.538 -1.044 -11.338 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.001 -1.511 -12.105 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.076 -4.454 -11.193 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -2.633 -3.418 -11.087 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.244 -4.244 -9.634 1.00 25.00 H new ATOM 513 N CYS A 38 -4.086 0.800 -9.148 1.00 25.00 N ATOM 514 CA CYS A 38 -4.851 2.014 -8.895 1.00 25.00 C ATOM 515 C CYS A 38 -5.954 2.171 -9.938 1.00 25.00 C ATOM 516 O CYS A 38 -5.804 1.745 -11.082 1.00 25.00 O ATOM 517 CB CYS A 38 -3.940 3.245 -8.943 1.00 25.00 C ATOM 518 SG CYS A 38 -2.575 3.222 -7.732 1.00 25.00 S ATOM 0 H CYS A 38 -3.132 0.967 -9.468 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.294 1.932 -7.903 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.519 3.331 -9.945 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.545 4.136 -8.773 1.00 25.00 H new ATOM 523 N ARG A 39 -7.039 2.815 -9.542 1.00 25.00 N ATOM 524 CA ARG A 39 -8.132 3.146 -10.434 1.00 25.00 C ATOM 525 C ARG A 39 -7.801 4.513 -11.015 1.00 25.00 C ATOM 526 O ARG A 39 -6.774 5.091 -10.654 1.00 25.00 O ATOM 527 CB ARG A 39 -9.452 3.192 -9.660 1.00 25.00 C ATOM 528 CG ARG A 39 -9.856 1.842 -9.073 1.00 25.00 C ATOM 529 CD ARG A 39 -11.178 1.939 -8.319 1.00 25.00 C ATOM 530 NE ARG A 39 -11.634 0.615 -7.853 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.293 0.040 -6.704 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.496 0.617 -5.841 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.761 -1.144 -6.422 1.00 25.00 N ATOM 0 H ARG A 39 -7.185 3.125 -8.581 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.249 2.401 -11.221 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.367 3.920 -8.853 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.242 3.543 -10.324 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -9.944 1.107 -9.873 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.076 1.488 -8.399 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.063 2.606 -7.465 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -11.936 2.379 -8.967 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.265 0.097 -8.465 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.113 1.541 -6.039 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.258 0.143 -4.970 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.381 -1.617 -7.080 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.507 -1.597 -5.544 1.00 25.00 H new ATOM 547 N ASN A 40 -8.671 5.030 -11.872 1.00 25.00 N ATOM 548 CA ASN A 40 -8.531 6.364 -12.401 1.00 25.00 C ATOM 549 C ASN A 40 -8.507 7.378 -11.269 1.00 25.00 C ATOM 550 O ASN A 40 -7.979 8.480 -11.472 1.00 25.00 O ATOM 551 CB ASN A 40 -9.654 6.698 -13.404 1.00 25.00 C ATOM 552 CG ASN A 40 -11.041 6.710 -12.772 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.330 7.457 -11.851 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.907 5.878 -13.283 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.012 7.047 -10.179 1.00 25.00 O ATOM 0 H ASN A 40 -9.491 4.530 -12.215 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.585 6.412 -12.940 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.456 7.673 -13.849 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.637 5.969 -14.214 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.857 5.839 -12.913 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.634 5.267 -14.053 1.00 25.00 H new