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+ -118:sc= 0.189 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 171:sc= 1.13 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.173 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc=-0.00527 X(o=-0.0053,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.118 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= 1.2 K(o=1.2,f=-7!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0776 K(o=-0.078,f=-1.9!) USER MOD Single : A 40 ASN : amide:sc= 0.07 K(o=0.07,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.411 -0.260 -8.380 1.00 0.00 N ATOM 2 CA ALA A 1 2.529 -0.242 -6.890 1.00 25.00 C ATOM 3 C ALA A 1 2.303 -1.641 -6.344 1.00 25.00 C ATOM 4 O ALA A 1 1.870 -2.508 -7.090 1.00 25.00 O ATOM 5 CB ALA A 1 1.509 0.763 -6.277 1.00 25.00 C ATOM 0 H1 ALA A 1 3.317 0.025 -8.803 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.168 -1.220 -8.697 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.666 0.402 -8.677 1.00 0.00 H new ATOM 0 HA ALA A 1 3.531 0.085 -6.613 1.00 25.00 H new ATOM 0 HB1 ALA A 1 1.607 0.765 -5.191 1.00 25.00 H new ATOM 0 HB2 ALA A 1 1.708 1.763 -6.661 1.00 25.00 H new ATOM 0 HB3 ALA A 1 0.496 0.465 -6.549 1.00 25.00 H new ATOM 13 N THR A 2 2.598 -1.866 -5.071 1.00 25.00 N ATOM 14 CA THR A 2 2.453 -3.196 -4.475 1.00 25.00 C ATOM 15 C THR A 2 1.422 -3.188 -3.350 1.00 25.00 C ATOM 16 O THR A 2 1.003 -2.128 -2.882 1.00 25.00 O ATOM 17 CB THR A 2 3.814 -3.732 -3.941 1.00 25.00 C ATOM 18 OG1 THR A 2 3.640 -5.083 -3.530 1.00 25.00 O ATOM 19 CG2 THR A 2 4.322 -2.918 -2.748 1.00 25.00 C ATOM 0 H THR A 2 2.938 -1.150 -4.429 1.00 25.00 H new ATOM 0 HA THR A 2 2.105 -3.863 -5.264 1.00 25.00 H new ATOM 0 HB THR A 2 4.548 -3.651 -4.742 1.00 25.00 H new ATOM 0 HG1 THR A 2 4.514 -5.479 -3.330 1.00 25.00 H new ATOM 0 HG21 THR A 2 5.274 -3.326 -2.408 1.00 25.00 H new ATOM 0 HG22 THR A 2 4.460 -1.879 -3.048 1.00 25.00 H new ATOM 0 HG23 THR A 2 3.595 -2.968 -1.937 1.00 25.00 H new ATOM 27 N CYS A 3 1.011 -4.384 -2.955 1.00 25.00 N ATOM 28 CA CYS A 3 0.057 -4.612 -1.876 1.00 25.00 C ATOM 29 C CYS A 3 0.818 -5.214 -0.681 1.00 25.00 C ATOM 30 O CYS A 3 0.228 -5.550 0.348 1.00 25.00 O ATOM 31 CB CYS A 3 -1.018 -5.583 -2.378 1.00 25.00 C ATOM 32 SG CYS A 3 -2.498 -5.702 -1.328 1.00 25.00 S ATOM 0 H CYS A 3 1.340 -5.247 -3.387 1.00 25.00 H new ATOM 0 HA CYS A 3 -0.422 -3.683 -1.565 1.00 25.00 H new ATOM 0 HB2 CYS A 3 -1.324 -5.277 -3.378 1.00 25.00 H new ATOM 0 HB3 CYS A 3 -0.576 -6.575 -2.470 1.00 25.00 H new ATOM 37 N ASP A 4 2.124 -5.378 -0.854 1.00 25.00 N ATOM 38 CA ASP A 4 2.986 -5.963 0.176 1.00 25.00 C ATOM 39 C ASP A 4 3.057 -5.108 1.427 1.00 25.00 C ATOM 40 O ASP A 4 3.007 -3.881 1.364 1.00 25.00 O ATOM 41 CB ASP A 4 4.428 -6.095 -0.329 1.00 25.00 C ATOM 42 CG ASP A 4 4.566 -7.095 -1.445 1.00 25.00 C ATOM 43 OD1 ASP A 4 3.904 -8.148 -1.388 1.00 25.00 O ATOM 44 OD2 ASP A 4 5.328 -6.813 -2.397 1.00 25.00 O ATOM 0 H ASP A 4 2.617 -5.112 -1.706 1.00 25.00 H new ATOM 0 HA ASP A 4 2.545 -6.933 0.406 1.00 25.00 H new ATOM 0 HB2 ASP A 4 4.778 -5.122 -0.674 1.00 25.00 H new ATOM 0 HB3 ASP A 4 5.072 -6.390 0.499 1.00 25.00 H new ATOM 49 N LEU A 5 3.312 -5.765 2.546 1.00 25.00 N ATOM 50 CA LEU A 5 3.581 -5.090 3.816 1.00 25.00 C ATOM 51 C LEU A 5 5.072 -5.205 4.079 1.00 25.00 C ATOM 52 O LEU A 5 5.545 -5.510 5.165 1.00 25.00 O ATOM 53 CB LEU A 5 2.748 -5.713 4.942 1.00 25.00 C ATOM 54 CG LEU A 5 2.815 -7.252 5.042 1.00 25.00 C ATOM 55 CD1 LEU A 5 3.090 -7.704 6.467 1.00 25.00 C ATOM 56 CD2 LEU A 5 1.499 -7.876 4.542 1.00 25.00 C ATOM 0 H LEU A 5 3.340 -6.783 2.605 1.00 25.00 H new ATOM 0 HA LEU A 5 3.297 -4.039 3.772 1.00 25.00 H new ATOM 0 HB2 LEU A 5 3.077 -5.290 5.891 1.00 25.00 H new ATOM 0 HB3 LEU A 5 1.707 -5.420 4.806 1.00 25.00 H new ATOM 0 HG LEU A 5 3.638 -7.590 4.413 1.00 25.00 H new ATOM 0 HD11 LEU A 5 3.131 -8.793 6.502 1.00 25.00 H new ATOM 0 HD12 LEU A 5 4.043 -7.294 6.801 1.00 25.00 H new ATOM 0 HD13 LEU A 5 2.293 -7.350 7.121 1.00 25.00 H new ATOM 0 HD21 LEU A 5 1.559 -8.962 4.618 1.00 25.00 H new ATOM 0 HD22 LEU A 5 0.671 -7.515 5.152 1.00 25.00 H new ATOM 0 HD23 LEU A 5 1.334 -7.593 3.502 1.00 25.00 H new ATOM 68 N LEU A 6 5.799 -4.939 3.012 1.00 25.00 N ATOM 69 CA LEU A 6 7.258 -5.004 3.004 1.00 25.00 C ATOM 70 C LEU A 6 7.808 -3.814 3.774 1.00 25.00 C ATOM 71 O LEU A 6 8.869 -3.866 4.378 1.00 25.00 O ATOM 72 CB LEU A 6 7.761 -4.964 1.553 1.00 25.00 C ATOM 73 CG LEU A 6 9.281 -5.074 1.331 1.00 25.00 C ATOM 74 CD1 LEU A 6 9.836 -6.406 1.842 1.00 25.00 C ATOM 75 CD2 LEU A 6 9.579 -4.930 -0.161 1.00 25.00 C ATOM 0 H LEU A 6 5.396 -4.669 2.115 1.00 25.00 H new ATOM 0 HA LEU A 6 7.594 -5.929 3.473 1.00 25.00 H new ATOM 0 HB2 LEU A 6 7.280 -5.775 1.007 1.00 25.00 H new ATOM 0 HB3 LEU A 6 7.421 -4.031 1.103 1.00 25.00 H new ATOM 0 HG LEU A 6 9.767 -4.277 1.895 1.00 25.00 H new ATOM 0 HD11 LEU A 6 10.911 -6.444 1.666 1.00 25.00 H new ATOM 0 HD12 LEU A 6 9.639 -6.496 2.910 1.00 25.00 H new ATOM 0 HD13 LEU A 6 9.353 -7.228 1.314 1.00 25.00 H new ATOM 0 HD21 LEU A 6 10.654 -5.007 -0.326 1.00 25.00 H new ATOM 0 HD22 LEU A 6 9.070 -5.721 -0.712 1.00 25.00 H new ATOM 0 HD23 LEU A 6 9.227 -3.960 -0.510 1.00 25.00 H new ATOM 87 N SER A 7 7.045 -2.736 3.741 1.00 25.00 N ATOM 88 CA SER A 7 7.439 -1.479 4.363 1.00 25.00 C ATOM 89 C SER A 7 7.167 -1.391 5.849 1.00 25.00 C ATOM 90 O SER A 7 7.199 -0.306 6.428 1.00 25.00 O ATOM 91 CB SER A 7 6.666 -0.358 3.695 1.00 25.00 C ATOM 92 OG SER A 7 6.801 -0.430 2.284 1.00 25.00 O ATOM 0 H SER A 7 6.134 -2.705 3.283 1.00 25.00 H new ATOM 0 HA SER A 7 8.519 -1.405 4.234 1.00 25.00 H new ATOM 0 HB2 SER A 7 5.613 -0.422 3.969 1.00 25.00 H new ATOM 0 HB3 SER A 7 7.030 0.605 4.052 1.00 25.00 H new ATOM 0 HG SER A 7 6.295 0.299 1.869 1.00 25.00 H new ATOM 98 N GLY A 8 6.824 -2.506 6.459 1.00 25.00 N ATOM 99 CA GLY A 8 6.390 -2.451 7.831 1.00 25.00 C ATOM 100 C GLY A 8 4.898 -2.344 7.707 1.00 25.00 C ATOM 101 O GLY A 8 4.220 -3.228 7.190 1.00 25.00 O ATOM 0 H GLY A 8 6.837 -3.435 6.038 1.00 25.00 H new ATOM 0 HA2 GLY A 8 6.686 -3.342 8.384 1.00 25.00 H new ATOM 0 HA3 GLY A 8 6.814 -1.594 8.355 1.00 25.00 H new ATOM 105 N THR A 9 4.389 -1.270 8.269 1.00 25.00 N ATOM 106 CA THR A 9 2.990 -0.944 8.223 1.00 25.00 C ATOM 107 C THR A 9 2.377 -1.022 6.838 1.00 25.00 C ATOM 108 O THR A 9 3.044 -1.026 5.804 1.00 25.00 O ATOM 109 CB THR A 9 2.768 0.460 8.801 1.00 25.00 C ATOM 110 OG1 THR A 9 1.753 1.170 8.090 1.00 25.00 O ATOM 111 CG2 THR A 9 4.046 1.322 8.782 1.00 25.00 C ATOM 0 H THR A 9 4.951 -0.589 8.779 1.00 25.00 H new ATOM 0 HA THR A 9 2.485 -1.701 8.823 1.00 25.00 H new ATOM 0 HB THR A 9 2.462 0.295 9.834 1.00 25.00 H new ATOM 0 HG1 THR A 9 1.637 2.059 8.486 1.00 25.00 H new ATOM 0 HG21 THR A 9 3.829 2.304 9.203 1.00 25.00 H new ATOM 0 HG22 THR A 9 4.821 0.837 9.375 1.00 25.00 H new ATOM 0 HG23 THR A 9 4.393 1.436 7.755 1.00 25.00 H new ATOM 119 N GLY A 10 1.068 -1.161 6.872 1.00 25.00 N ATOM 120 CA GLY A 10 0.302 -1.450 5.670 1.00 25.00 C ATOM 121 C GLY A 10 -0.118 -2.905 5.625 1.00 25.00 C ATOM 122 O GLY A 10 -0.546 -3.416 4.596 1.00 25.00 O ATOM 0 H GLY A 10 0.508 -1.079 7.720 1.00 25.00 H new ATOM 0 HA2 GLY A 10 -0.581 -0.812 5.636 1.00 25.00 H new ATOM 0 HA3 GLY A 10 0.899 -1.214 4.789 1.00 25.00 H new ATOM 126 N VAL A 11 -0.011 -3.568 6.773 1.00 25.00 N ATOM 127 CA VAL A 11 -0.383 -4.977 6.925 1.00 25.00 C ATOM 128 C VAL A 11 -1.816 -5.218 6.470 1.00 25.00 C ATOM 129 O VAL A 11 -2.130 -6.207 5.804 1.00 25.00 O ATOM 130 CB VAL A 11 -0.201 -5.410 8.396 1.00 25.00 C ATOM 131 CG1 VAL A 11 -0.510 -6.902 8.584 1.00 25.00 C ATOM 132 CG2 VAL A 11 1.232 -5.094 8.880 1.00 25.00 C ATOM 0 H VAL A 11 0.338 -3.142 7.632 1.00 25.00 H new ATOM 0 HA VAL A 11 0.271 -5.578 6.293 1.00 25.00 H new ATOM 0 HB VAL A 11 -0.910 -4.842 8.999 1.00 25.00 H new ATOM 0 HG11 VAL A 11 -0.372 -7.173 9.631 1.00 25.00 H new ATOM 0 HG12 VAL A 11 -1.541 -7.100 8.291 1.00 25.00 H new ATOM 0 HG13 VAL A 11 0.163 -7.494 7.964 1.00 25.00 H new ATOM 0 HG21 VAL A 11 1.342 -5.406 9.919 1.00 25.00 H new ATOM 0 HG22 VAL A 11 1.952 -5.631 8.262 1.00 25.00 H new ATOM 0 HG23 VAL A 11 1.414 -4.022 8.802 1.00 25.00 H new ATOM 142 N LYS A 12 -2.675 -4.258 6.759 1.00 25.00 N ATOM 143 CA LYS A 12 -4.011 -4.257 6.208 1.00 25.00 C ATOM 144 C LYS A 12 -3.853 -3.850 4.751 1.00 25.00 C ATOM 145 O LYS A 12 -3.454 -2.727 4.461 1.00 25.00 O ATOM 146 CB LYS A 12 -4.880 -3.249 6.949 1.00 25.00 C ATOM 147 CG LYS A 12 -5.342 -3.699 8.343 1.00 25.00 C ATOM 148 CD LYS A 12 -6.401 -4.812 8.276 1.00 25.00 C ATOM 149 CE LYS A 12 -6.933 -5.144 9.675 1.00 25.00 C ATOM 150 NZ LYS A 12 -7.976 -6.237 9.648 1.00 25.00 N ATOM 0 H LYS A 12 -2.468 -3.470 7.373 1.00 25.00 H new ATOM 0 HA LYS A 12 -4.491 -5.231 6.303 1.00 25.00 H new ATOM 0 HB2 LYS A 12 -4.325 -2.316 7.049 1.00 25.00 H new ATOM 0 HB3 LYS A 12 -5.759 -3.033 6.342 1.00 25.00 H new ATOM 0 HG2 LYS A 12 -4.482 -4.053 8.912 1.00 25.00 H new ATOM 0 HG3 LYS A 12 -5.750 -2.844 8.882 1.00 25.00 H new ATOM 0 HD2 LYS A 12 -7.224 -4.498 7.634 1.00 25.00 H new ATOM 0 HD3 LYS A 12 -5.968 -5.705 7.825 1.00 25.00 H new ATOM 0 HE2 LYS A 12 -6.104 -5.451 10.313 1.00 25.00 H new ATOM 0 HE3 LYS A 12 -7.362 -4.246 10.120 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 -8.306 -6.426 10.616 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 -8.780 -5.935 9.061 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 -7.561 -7.103 9.248 1.00 25.00 H new ATOM 164 N HIS A 13 -4.188 -4.758 3.843 1.00 25.00 N ATOM 165 CA HIS A 13 -4.007 -4.549 2.396 1.00 25.00 C ATOM 166 C HIS A 13 -4.756 -3.356 1.795 1.00 25.00 C ATOM 167 O HIS A 13 -4.506 -2.966 0.656 1.00 25.00 O ATOM 168 CB HIS A 13 -4.387 -5.832 1.652 1.00 25.00 C ATOM 169 CG HIS A 13 -3.383 -6.935 1.815 1.00 25.00 C ATOM 170 ND1 HIS A 13 -3.667 -8.286 1.587 1.00 25.00 N ATOM 171 CD2 HIS A 13 -2.067 -6.916 2.165 1.00 25.00 C ATOM 172 CE1 HIS A 13 -2.564 -8.997 1.801 1.00 25.00 C ATOM 173 NE2 HIS A 13 -1.596 -8.190 2.148 1.00 25.00 N ATOM 0 H HIS A 13 -4.594 -5.663 4.080 1.00 25.00 H new ATOM 0 HA HIS A 13 -2.953 -4.303 2.269 1.00 25.00 H new ATOM 0 HB2 HIS A 13 -5.357 -6.177 2.011 1.00 25.00 H new ATOM 0 HB3 HIS A 13 -4.501 -5.608 0.591 1.00 25.00 H new ATOM 0 HD2 HIS A 13 -1.494 -6.035 2.414 1.00 25.00 H new ATOM 0 HE1 HIS A 13 -2.481 -10.069 1.704 1.00 25.00 H new ATOM 0 HE2 HIS A 13 -0.641 -8.471 2.370 1.00 25.00 H new ATOM 182 N SER A 14 -5.581 -2.708 2.597 1.00 25.00 N ATOM 183 CA SER A 14 -6.226 -1.455 2.218 1.00 25.00 C ATOM 184 C SER A 14 -5.205 -0.344 1.978 1.00 25.00 C ATOM 185 O SER A 14 -5.500 0.665 1.355 1.00 25.00 O ATOM 186 CB SER A 14 -7.189 -1.037 3.321 1.00 25.00 C ATOM 187 OG SER A 14 -7.517 -2.164 4.123 1.00 25.00 O ATOM 0 H SER A 14 -5.826 -3.033 3.532 1.00 25.00 H new ATOM 0 HA SER A 14 -6.765 -1.616 1.285 1.00 25.00 H new ATOM 0 HB2 SER A 14 -6.737 -0.260 3.937 1.00 25.00 H new ATOM 0 HB3 SER A 14 -8.094 -0.613 2.886 1.00 25.00 H new ATOM 0 HG SER A 14 -8.135 -1.892 4.833 1.00 25.00 H new ATOM 193 N ALA A 15 -3.988 -0.576 2.436 1.00 25.00 N ATOM 194 CA ALA A 15 -2.880 0.329 2.233 1.00 25.00 C ATOM 195 C ALA A 15 -2.621 0.597 0.748 1.00 25.00 C ATOM 196 O ALA A 15 -2.253 1.701 0.362 1.00 25.00 O ATOM 197 CB ALA A 15 -1.632 -0.236 2.890 1.00 25.00 C ATOM 0 H ALA A 15 -3.742 -1.412 2.967 1.00 25.00 H new ATOM 0 HA ALA A 15 -3.139 1.283 2.693 1.00 25.00 H new ATOM 0 HB1 ALA A 15 -0.798 0.448 2.735 1.00 25.00 H new ATOM 0 HB2 ALA A 15 -1.807 -0.359 3.959 1.00 25.00 H new ATOM 0 HB3 ALA A 15 -1.394 -1.203 2.448 1.00 25.00 H new ATOM 203 N CYS A 16 -2.846 -0.408 -0.087 1.00 25.00 N ATOM 204 CA CYS A 16 -2.681 -0.248 -1.530 1.00 25.00 C ATOM 205 C CYS A 16 -3.670 0.769 -2.063 1.00 25.00 C ATOM 206 O CYS A 16 -3.325 1.671 -2.829 1.00 25.00 O ATOM 207 CB CYS A 16 -2.874 -1.598 -2.229 1.00 25.00 C ATOM 208 SG CYS A 16 -3.709 -1.519 -3.851 1.00 25.00 S ATOM 0 H CYS A 16 -3.142 -1.339 0.205 1.00 25.00 H new ATOM 0 HA CYS A 16 -1.673 0.113 -1.733 1.00 25.00 H new ATOM 0 HB2 CYS A 16 -1.897 -2.063 -2.363 1.00 25.00 H new ATOM 0 HB3 CYS A 16 -3.450 -2.250 -1.573 1.00 25.00 H new ATOM 213 N ALA A 17 -4.898 0.645 -1.601 1.00 25.00 N ATOM 214 CA ALA A 17 -5.963 1.547 -2.012 1.00 25.00 C ATOM 215 C ALA A 17 -5.636 2.962 -1.573 1.00 25.00 C ATOM 216 O ALA A 17 -5.812 3.915 -2.322 1.00 25.00 O ATOM 217 CB ALA A 17 -7.312 1.094 -1.429 1.00 25.00 C ATOM 0 H ALA A 17 -5.187 -0.074 -0.938 1.00 25.00 H new ATOM 0 HA ALA A 17 -6.043 1.526 -3.099 1.00 25.00 H new ATOM 0 HB1 ALA A 17 -8.095 1.781 -1.748 1.00 25.00 H new ATOM 0 HB2 ALA A 17 -7.543 0.090 -1.785 1.00 25.00 H new ATOM 0 HB3 ALA A 17 -7.255 1.089 -0.341 1.00 25.00 H new ATOM 223 N ALA A 18 -5.118 3.072 -0.364 1.00 25.00 N ATOM 224 CA ALA A 18 -4.738 4.360 0.196 1.00 25.00 C ATOM 225 C ALA A 18 -3.590 4.984 -0.587 1.00 25.00 C ATOM 226 O ALA A 18 -3.572 6.179 -0.830 1.00 25.00 O ATOM 227 CB ALA A 18 -4.366 4.205 1.675 1.00 25.00 C ATOM 0 H ALA A 18 -4.949 2.279 0.255 1.00 25.00 H new ATOM 0 HA ALA A 18 -5.593 5.031 0.119 1.00 25.00 H new ATOM 0 HB1 ALA A 18 -4.083 5.176 2.083 1.00 25.00 H new ATOM 0 HB2 ALA A 18 -5.221 3.815 2.226 1.00 25.00 H new ATOM 0 HB3 ALA A 18 -3.528 3.514 1.769 1.00 25.00 H new ATOM 233 N HIS A 19 -2.647 4.167 -1.018 1.00 25.00 N ATOM 234 CA HIS A 19 -1.522 4.658 -1.783 1.00 25.00 C ATOM 235 C HIS A 19 -1.991 5.257 -3.101 1.00 25.00 C ATOM 236 O HIS A 19 -1.429 6.229 -3.585 1.00 25.00 O ATOM 237 CB HIS A 19 -0.490 3.559 -2.039 1.00 25.00 C ATOM 238 CG HIS A 19 0.840 4.096 -2.468 1.00 25.00 C ATOM 239 ND1 HIS A 19 1.885 4.371 -1.580 1.00 25.00 N ATOM 240 CD2 HIS A 19 1.323 4.453 -3.688 1.00 25.00 C ATOM 241 CE1 HIS A 19 2.908 4.871 -2.265 1.00 25.00 C ATOM 242 NE2 HIS A 19 2.590 4.926 -3.530 1.00 25.00 N ATOM 0 H HIS A 19 -2.640 3.161 -0.850 1.00 25.00 H new ATOM 0 HA HIS A 19 -1.040 5.437 -1.192 1.00 25.00 H new ATOM 0 HB2 HIS A 19 -0.362 2.969 -1.131 1.00 25.00 H new ATOM 0 HB3 HIS A 19 -0.868 2.884 -2.807 1.00 25.00 H new ATOM 0 HD2 HIS A 19 0.791 4.375 -4.625 1.00 25.00 H new ATOM 0 HE1 HIS A 19 3.852 5.182 -1.843 1.00 25.00 H new ATOM 0 HE2 HIS A 19 3.193 5.268 -4.278 1.00 25.00 H new ATOM 251 N CYS A 20 -3.037 4.680 -3.670 1.00 25.00 N ATOM 252 CA CYS A 20 -3.623 5.210 -4.895 1.00 25.00 C ATOM 253 C CYS A 20 -4.407 6.491 -4.604 1.00 25.00 C ATOM 254 O CYS A 20 -4.313 7.459 -5.348 1.00 25.00 O ATOM 255 CB CYS A 20 -4.545 4.174 -5.521 1.00 25.00 C ATOM 256 SG CYS A 20 -3.690 2.637 -5.989 1.00 25.00 S ATOM 0 H CYS A 20 -3.498 3.846 -3.306 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.817 5.443 -5.591 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.344 3.937 -4.818 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.015 4.604 -6.406 1.00 25.00 H new ATOM 261 N LEU A 21 -5.141 6.505 -3.498 1.00 25.00 N ATOM 262 CA LEU A 21 -5.904 7.689 -3.083 1.00 25.00 C ATOM 263 C LEU A 21 -4.973 8.889 -2.894 1.00 25.00 C ATOM 264 O LEU A 21 -5.311 10.006 -3.258 1.00 25.00 O ATOM 265 CB LEU A 21 -6.641 7.410 -1.760 1.00 25.00 C ATOM 266 CG LEU A 21 -7.934 6.582 -1.767 1.00 25.00 C ATOM 267 CD1 LEU A 21 -8.357 6.277 -0.328 1.00 25.00 C ATOM 268 CD2 LEU A 21 -9.066 7.311 -2.471 1.00 25.00 C ATOM 0 H LEU A 21 -5.228 5.709 -2.866 1.00 25.00 H new ATOM 0 HA LEU A 21 -6.629 7.916 -3.865 1.00 25.00 H new ATOM 0 HB2 LEU A 21 -5.937 6.909 -1.095 1.00 25.00 H new ATOM 0 HB3 LEU A 21 -6.875 8.374 -1.308 1.00 25.00 H new ATOM 0 HG LEU A 21 -7.732 5.658 -2.309 1.00 25.00 H new ATOM 0 HD11 LEU A 21 -9.275 5.689 -0.335 1.00 25.00 H new ATOM 0 HD12 LEU A 21 -7.569 5.713 0.171 1.00 25.00 H new ATOM 0 HD13 LEU A 21 -8.529 7.211 0.207 1.00 25.00 H new ATOM 0 HD21 LEU A 21 -9.963 6.692 -2.455 1.00 25.00 H new ATOM 0 HD22 LEU A 21 -9.266 8.253 -1.960 1.00 25.00 H new ATOM 0 HD23 LEU A 21 -8.783 7.512 -3.504 1.00 25.00 H new ATOM 280 N LEU A 22 -3.772 8.639 -2.390 1.00 25.00 N ATOM 281 CA LEU A 22 -2.764 9.692 -2.203 1.00 25.00 C ATOM 282 C LEU A 22 -2.279 10.303 -3.522 1.00 25.00 C ATOM 283 O LEU A 22 -1.753 11.405 -3.535 1.00 25.00 O ATOM 284 CB LEU A 22 -1.554 9.139 -1.438 1.00 25.00 C ATOM 285 CG LEU A 22 -1.752 8.884 0.068 1.00 25.00 C ATOM 286 CD1 LEU A 22 -0.555 8.099 0.611 1.00 25.00 C ATOM 287 CD2 LEU A 22 -1.903 10.193 0.844 1.00 25.00 C ATOM 0 H LEU A 22 -3.464 7.711 -2.099 1.00 25.00 H new ATOM 0 HA LEU A 22 -3.252 10.482 -1.633 1.00 25.00 H new ATOM 0 HB2 LEU A 22 -1.253 8.202 -1.906 1.00 25.00 H new ATOM 0 HB3 LEU A 22 -0.725 9.836 -1.560 1.00 25.00 H new ATOM 0 HG LEU A 22 -2.669 8.309 0.199 1.00 25.00 H new ATOM 0 HD11 LEU A 22 -0.692 7.917 1.677 1.00 25.00 H new ATOM 0 HD12 LEU A 22 -0.477 7.146 0.087 1.00 25.00 H new ATOM 0 HD13 LEU A 22 0.358 8.674 0.456 1.00 25.00 H new ATOM 0 HD21 LEU A 22 -2.041 9.974 1.903 1.00 25.00 H new ATOM 0 HD22 LEU A 22 -1.007 10.799 0.712 1.00 25.00 H new ATOM 0 HD23 LEU A 22 -2.769 10.740 0.471 1.00 25.00 H new ATOM 299 N ARG A 23 -2.478 9.605 -4.635 1.00 25.00 N ATOM 300 CA ARG A 23 -2.119 10.147 -5.955 1.00 25.00 C ATOM 301 C ARG A 23 -3.287 10.910 -6.562 1.00 25.00 C ATOM 302 O ARG A 23 -3.221 11.336 -7.708 1.00 25.00 O ATOM 303 CB ARG A 23 -1.749 9.035 -6.934 1.00 25.00 C ATOM 304 CG ARG A 23 -0.649 8.099 -6.475 1.00 25.00 C ATOM 305 CD ARG A 23 -0.017 7.418 -7.684 1.00 25.00 C ATOM 306 NE ARG A 23 -1.045 6.853 -8.579 1.00 25.00 N ATOM 307 CZ ARG A 23 -0.842 6.427 -9.819 1.00 25.00 C ATOM 308 NH1 ARG A 23 0.340 6.445 -10.387 1.00 25.00 N ATOM 309 NH2 ARG A 23 -1.858 5.985 -10.502 1.00 25.00 N ATOM 0 H ARG A 23 -2.882 8.669 -4.658 1.00 25.00 H new ATOM 0 HA ARG A 23 -1.266 10.807 -5.796 1.00 25.00 H new ATOM 0 HB2 ARG A 23 -2.642 8.445 -7.140 1.00 25.00 H new ATOM 0 HB3 ARG A 23 -1.444 9.491 -7.876 1.00 25.00 H new ATOM 0 HG2 ARG A 23 0.108 8.655 -5.922 1.00 25.00 H new ATOM 0 HG3 ARG A 23 -1.055 7.350 -5.795 1.00 25.00 H new ATOM 0 HD2 ARG A 23 0.591 8.137 -8.233 1.00 25.00 H new ATOM 0 HD3 ARG A 23 0.652 6.625 -7.349 1.00 25.00 H new ATOM 0 HE ARG A 23 -1.994 6.784 -8.213 1.00 25.00 H new ATOM 0 HH11 ARG A 23 1.148 6.796 -9.873 1.00 25.00 H new ATOM 0 HH12 ARG A 23 0.452 6.108 -11.343 1.00 25.00 H new ATOM 0 HH21 ARG A 23 -2.787 5.971 -10.082 1.00 25.00 H new ATOM 0 HH22 ARG A 23 -1.725 5.653 -11.457 1.00 25.00 H new ATOM 323 N GLY A 24 -4.384 11.005 -5.827 1.00 25.00 N ATOM 324 CA GLY A 24 -5.584 11.640 -6.345 1.00 25.00 C ATOM 325 C GLY A 24 -6.449 10.688 -7.150 1.00 25.00 C ATOM 326 O GLY A 24 -7.368 11.125 -7.837 1.00 25.00 O ATOM 0 H GLY A 24 -4.468 10.652 -4.874 1.00 25.00 H new ATOM 0 HA2 GLY A 24 -6.166 12.039 -5.515 1.00 25.00 H new ATOM 0 HA3 GLY A 24 -5.301 12.486 -6.972 1.00 25.00 H new ATOM 330 N ASN A 25 -6.176 9.390 -7.068 1.00 25.00 N ATOM 331 CA ASN A 25 -7.000 8.392 -7.758 1.00 25.00 C ATOM 332 C ASN A 25 -8.196 8.058 -6.879 1.00 25.00 C ATOM 333 O ASN A 25 -8.182 8.313 -5.686 1.00 25.00 O ATOM 334 CB ASN A 25 -6.230 7.089 -8.019 1.00 25.00 C ATOM 335 CG ASN A 25 -5.047 7.270 -8.933 1.00 25.00 C ATOM 336 OD1 ASN A 25 -3.950 6.804 -8.632 1.00 25.00 O ATOM 337 ND2 ASN A 25 -5.251 7.907 -10.052 1.00 25.00 N ATOM 0 H ASN A 25 -5.397 9.002 -6.536 1.00 25.00 H new ATOM 0 HA ASN A 25 -7.302 8.815 -8.716 1.00 25.00 H new ATOM 0 HB2 ASN A 25 -5.887 6.681 -7.068 1.00 25.00 H new ATOM 0 HB3 ASN A 25 -6.908 6.355 -8.455 1.00 25.00 H new ATOM 0 HD21 ASN A 25 -4.485 8.033 -10.714 1.00 25.00 H new ATOM 0 HD22 ASN A 25 -6.176 8.279 -10.266 1.00 25.00 H new ATOM 344 N ARG A 26 -9.196 7.417 -7.463 1.00 25.00 N ATOM 345 CA ARG A 26 -10.391 6.966 -6.747 1.00 25.00 C ATOM 346 C ARG A 26 -10.078 5.886 -5.709 1.00 25.00 C ATOM 347 O ARG A 26 -10.879 5.634 -4.819 1.00 25.00 O ATOM 348 CB ARG A 26 -11.418 6.429 -7.755 1.00 25.00 C ATOM 349 CG ARG A 26 -12.502 7.429 -8.273 1.00 25.00 C ATOM 350 CD ARG A 26 -12.089 8.916 -8.336 1.00 25.00 C ATOM 351 NE ARG A 26 -10.989 9.188 -9.280 1.00 25.00 N ATOM 352 CZ ARG A 26 -10.206 10.261 -9.244 1.00 25.00 C ATOM 353 NH1 ARG A 26 -10.359 11.210 -8.353 1.00 25.00 N ATOM 354 NH2 ARG A 26 -9.241 10.379 -10.100 1.00 25.00 N ATOM 0 H ARG A 26 -9.206 7.190 -8.457 1.00 25.00 H new ATOM 0 HA ARG A 26 -10.795 7.824 -6.211 1.00 25.00 H new ATOM 0 HB2 ARG A 26 -10.875 6.043 -8.618 1.00 25.00 H new ATOM 0 HB3 ARG A 26 -11.930 5.583 -7.297 1.00 25.00 H new ATOM 0 HG2 ARG A 26 -12.806 7.116 -9.272 1.00 25.00 H new ATOM 0 HG3 ARG A 26 -13.379 7.345 -7.632 1.00 25.00 H new ATOM 0 HD2 ARG A 26 -12.956 9.513 -8.621 1.00 25.00 H new ATOM 0 HD3 ARG A 26 -11.790 9.243 -7.340 1.00 25.00 H new ATOM 0 HE ARG A 26 -10.817 8.502 -10.015 1.00 25.00 H new ATOM 0 HH11 ARG A 26 -11.099 11.140 -7.655 1.00 25.00 H new ATOM 0 HH12 ARG A 26 -9.738 12.019 -8.358 1.00 25.00 H new ATOM 0 HH21 ARG A 26 -9.085 9.651 -10.797 1.00 25.00 H new ATOM 0 HH22 ARG A 26 -8.637 11.200 -10.077 1.00 25.00 H new ATOM 368 N GLY A 27 -8.930 5.237 -5.833 1.00 25.00 N ATOM 369 CA GLY A 27 -8.533 4.211 -4.880 1.00 25.00 C ATOM 370 C GLY A 27 -7.855 3.106 -5.654 1.00 25.00 C ATOM 371 O GLY A 27 -7.503 3.318 -6.805 1.00 25.00 O ATOM 0 H GLY A 27 -8.258 5.402 -6.582 1.00 25.00 H new ATOM 0 HA2 GLY A 27 -7.857 4.625 -4.132 1.00 25.00 H new ATOM 0 HA3 GLY A 27 -9.403 3.827 -4.347 1.00 25.00 H new ATOM 375 N GLY A 28 -7.676 1.936 -5.059 1.00 25.00 N ATOM 376 CA GLY A 28 -7.044 0.824 -5.757 1.00 25.00 C ATOM 377 C GLY A 28 -7.480 -0.507 -5.183 1.00 25.00 C ATOM 378 O GLY A 28 -8.185 -0.529 -4.176 1.00 25.00 O ATOM 0 H GLY A 28 -7.957 1.732 -4.100 1.00 25.00 H new ATOM 0 HA2 GLY A 28 -7.298 0.866 -6.816 1.00 25.00 H new ATOM 0 HA3 GLY A 28 -5.960 0.916 -5.685 1.00 25.00 H new ATOM 382 N TYR A 29 -7.112 -1.605 -5.828 1.00 25.00 N ATOM 383 CA TYR A 29 -7.411 -2.936 -5.339 1.00 25.00 C ATOM 384 C TYR A 29 -6.171 -3.796 -5.522 1.00 25.00 C ATOM 385 O TYR A 29 -5.289 -3.433 -6.293 1.00 25.00 O ATOM 386 CB TYR A 29 -8.634 -3.539 -6.037 1.00 25.00 C ATOM 387 CG TYR A 29 -8.471 -3.741 -7.528 1.00 25.00 C ATOM 388 CD1 TYR A 29 -8.770 -2.703 -8.437 1.00 25.00 C ATOM 389 CD2 TYR A 29 -8.032 -4.980 -8.043 1.00 25.00 C ATOM 390 CE1 TYR A 29 -8.644 -2.905 -9.838 1.00 25.00 C ATOM 391 CE2 TYR A 29 -7.905 -5.180 -9.442 1.00 25.00 C ATOM 392 CZ TYR A 29 -8.218 -4.147 -10.322 1.00 25.00 C ATOM 393 OH TYR A 29 -8.105 -4.353 -11.673 1.00 25.00 O ATOM 0 H TYR A 29 -6.596 -1.594 -6.708 1.00 25.00 H new ATOM 0 HA TYR A 29 -7.670 -2.889 -4.281 1.00 25.00 H new ATOM 0 HB2 TYR A 29 -8.862 -4.500 -5.576 1.00 25.00 H new ATOM 0 HB3 TYR A 29 -9.492 -2.890 -5.863 1.00 25.00 H new ATOM 0 HD1 TYR A 29 -9.098 -1.744 -8.063 1.00 25.00 H new ATOM 0 HD2 TYR A 29 -7.790 -5.785 -7.364 1.00 25.00 H new ATOM 0 HE1 TYR A 29 -8.876 -2.105 -10.525 1.00 25.00 H new ATOM 0 HE2 TYR A 29 -7.566 -6.132 -9.824 1.00 25.00 H new ATOM 0 HH TYR A 29 -7.796 -5.268 -11.840 1.00 25.00 H new ATOM 403 N CYS A 30 -6.082 -4.910 -4.811 1.00 25.00 N ATOM 404 CA CYS A 30 -4.931 -5.796 -4.938 1.00 25.00 C ATOM 405 C CYS A 30 -5.257 -7.012 -5.795 1.00 25.00 C ATOM 406 O CYS A 30 -6.287 -7.653 -5.611 1.00 25.00 O ATOM 407 CB CYS A 30 -4.464 -6.274 -3.564 1.00 25.00 C ATOM 408 SG CYS A 30 -3.981 -4.912 -2.462 1.00 25.00 S ATOM 0 H CYS A 30 -6.787 -5.222 -4.144 1.00 25.00 H new ATOM 0 HA CYS A 30 -4.138 -5.224 -5.419 1.00 25.00 H new ATOM 0 HB2 CYS A 30 -5.263 -6.847 -3.094 1.00 25.00 H new ATOM 0 HB3 CYS A 30 -3.618 -6.950 -3.689 1.00 25.00 H new ATOM 413 N ASN A 31 -4.339 -7.357 -6.683 1.00 25.00 N ATOM 414 CA ASN A 31 -4.431 -8.588 -7.462 1.00 25.00 C ATOM 415 C ASN A 31 -3.889 -9.709 -6.585 1.00 25.00 C ATOM 416 O ASN A 31 -3.143 -9.453 -5.640 1.00 25.00 O ATOM 417 CB ASN A 31 -3.579 -8.496 -8.739 1.00 25.00 C ATOM 418 CG ASN A 31 -4.262 -7.730 -9.841 1.00 25.00 C ATOM 419 OD1 ASN A 31 -5.445 -7.473 -9.786 1.00 25.00 O ATOM 420 ND2 ASN A 31 -3.522 -7.395 -10.862 1.00 25.00 N ATOM 0 H ASN A 31 -3.511 -6.797 -6.886 1.00 25.00 H new ATOM 0 HA ASN A 31 -5.465 -8.766 -7.759 1.00 25.00 H new ATOM 0 HB2 ASN A 31 -2.629 -8.016 -8.503 1.00 25.00 H new ATOM 0 HB3 ASN A 31 -3.349 -9.502 -9.090 1.00 25.00 H new ATOM 0 HD21 ASN A 31 -3.936 -6.899 -11.651 1.00 25.00 H new ATOM 0 HD22 ASN A 31 -2.529 -7.629 -10.871 1.00 25.00 H new ATOM 427 N GLY A 32 -4.185 -10.951 -6.951 1.00 25.00 N ATOM 428 CA GLY A 32 -3.697 -12.107 -6.204 1.00 25.00 C ATOM 429 C GLY A 32 -2.193 -12.345 -6.250 1.00 25.00 C ATOM 430 O GLY A 32 -1.707 -13.306 -5.682 1.00 25.00 O ATOM 0 H GLY A 32 -4.760 -11.184 -7.760 1.00 25.00 H new ATOM 0 HA2 GLY A 32 -3.995 -11.993 -5.162 1.00 25.00 H new ATOM 0 HA3 GLY A 32 -4.198 -12.998 -6.584 1.00 25.00 H new ATOM 434 N ARG A 33 -1.453 -11.456 -6.906 1.00 25.00 N ATOM 435 CA ARG A 33 -0.003 -11.521 -6.964 1.00 25.00 C ATOM 436 C ARG A 33 0.623 -10.394 -6.141 1.00 25.00 C ATOM 437 O ARG A 33 1.761 -10.024 -6.363 1.00 25.00 O ATOM 438 CB ARG A 33 0.496 -11.479 -8.413 1.00 25.00 C ATOM 439 CG ARG A 33 0.041 -12.672 -9.245 1.00 25.00 C ATOM 440 CD ARG A 33 0.783 -12.724 -10.575 1.00 25.00 C ATOM 441 NE ARG A 33 0.351 -13.871 -11.391 1.00 25.00 N ATOM 442 CZ ARG A 33 0.850 -14.200 -12.579 1.00 25.00 C ATOM 443 NH1 ARG A 33 1.800 -13.504 -13.157 1.00 25.00 N ATOM 444 NH2 ARG A 33 0.384 -15.249 -13.199 1.00 25.00 N ATOM 0 H ARG A 33 -1.849 -10.666 -7.415 1.00 25.00 H new ATOM 0 HA ARG A 33 0.307 -12.473 -6.532 1.00 25.00 H new ATOM 0 HB2 ARG A 33 0.144 -10.561 -8.884 1.00 25.00 H new ATOM 0 HB3 ARG A 33 1.585 -11.440 -8.413 1.00 25.00 H new ATOM 0 HG2 ARG A 33 0.215 -13.594 -8.691 1.00 25.00 H new ATOM 0 HG3 ARG A 33 -1.032 -12.606 -9.425 1.00 25.00 H new ATOM 0 HD2 ARG A 33 0.610 -11.799 -11.125 1.00 25.00 H new ATOM 0 HD3 ARG A 33 1.855 -12.790 -10.392 1.00 25.00 H new ATOM 0 HE ARG A 33 -0.391 -14.461 -11.015 1.00 25.00 H new ATOM 0 HH11 ARG A 33 2.181 -12.679 -12.694 1.00 25.00 H new ATOM 0 HH12 ARG A 33 2.157 -13.788 -14.069 1.00 25.00 H new ATOM 0 HH21 ARG A 33 -0.355 -15.807 -12.772 1.00 25.00 H new ATOM 0 HH22 ARG A 33 0.759 -15.511 -14.111 1.00 25.00 H new ATOM 458 N ALA A 34 -0.177 -9.840 -5.233 1.00 25.00 N ATOM 459 CA ALA A 34 0.220 -8.761 -4.320 1.00 25.00 C ATOM 460 C ALA A 34 0.601 -7.493 -5.072 1.00 25.00 C ATOM 461 O ALA A 34 1.336 -6.646 -4.587 1.00 25.00 O ATOM 462 CB ALA A 34 1.347 -9.217 -3.368 1.00 25.00 C ATOM 0 H ALA A 34 -1.145 -10.134 -5.105 1.00 25.00 H new ATOM 0 HA ALA A 34 -0.649 -8.519 -3.708 1.00 25.00 H new ATOM 0 HB1 ALA A 34 1.618 -8.395 -2.705 1.00 25.00 H new ATOM 0 HB2 ALA A 34 1.002 -10.063 -2.774 1.00 25.00 H new ATOM 0 HB3 ALA A 34 2.218 -9.515 -3.952 1.00 25.00 H new ATOM 468 N ILE A 35 0.015 -7.344 -6.243 1.00 25.00 N ATOM 469 CA ILE A 35 0.209 -6.136 -7.045 1.00 25.00 C ATOM 470 C ILE A 35 -0.966 -5.231 -6.757 1.00 25.00 C ATOM 471 O ILE A 35 -2.084 -5.695 -6.591 1.00 25.00 O ATOM 472 CB ILE A 35 0.283 -6.431 -8.561 1.00 25.00 C ATOM 473 CG1 ILE A 35 1.392 -7.469 -8.822 1.00 25.00 C ATOM 474 CG2 ILE A 35 0.559 -5.117 -9.378 1.00 25.00 C ATOM 475 CD1 ILE A 35 1.573 -7.833 -10.278 1.00 25.00 C ATOM 0 H ILE A 35 -0.600 -8.039 -6.667 1.00 25.00 H new ATOM 0 HA ILE A 35 1.160 -5.675 -6.778 1.00 25.00 H new ATOM 0 HB ILE A 35 -0.676 -6.831 -8.891 1.00 25.00 H new ATOM 0 HG12 ILE A 35 2.335 -7.081 -8.437 1.00 25.00 H new ATOM 0 HG13 ILE A 35 1.166 -8.374 -8.259 1.00 25.00 H new ATOM 0 HG21 ILE A 35 0.606 -5.353 -10.441 1.00 25.00 H new ATOM 0 HG22 ILE A 35 -0.245 -4.402 -9.200 1.00 25.00 H new ATOM 0 HG23 ILE A 35 1.507 -4.683 -9.060 1.00 25.00 H new ATOM 0 HD11 ILE A 35 2.372 -8.568 -10.373 1.00 25.00 H new ATOM 0 HD12 ILE A 35 0.645 -8.254 -10.666 1.00 25.00 H new ATOM 0 HD13 ILE A 35 1.832 -6.940 -10.847 1.00 25.00 H new ATOM 487 N CYS A 36 -0.704 -3.942 -6.709 1.00 25.00 N ATOM 488 CA CYS A 36 -1.732 -2.938 -6.440 1.00 25.00 C ATOM 489 C CYS A 36 -2.131 -2.284 -7.754 1.00 25.00 C ATOM 490 O CYS A 36 -1.264 -1.857 -8.526 1.00 25.00 O ATOM 491 CB CYS A 36 -1.189 -1.885 -5.479 1.00 25.00 C ATOM 492 SG CYS A 36 -2.378 -0.579 -5.056 1.00 25.00 S ATOM 0 H CYS A 36 0.227 -3.552 -6.855 1.00 25.00 H new ATOM 0 HA CYS A 36 -2.602 -3.411 -5.984 1.00 25.00 H new ATOM 0 HB2 CYS A 36 -0.867 -2.378 -4.562 1.00 25.00 H new ATOM 0 HB3 CYS A 36 -0.305 -1.426 -5.922 1.00 25.00 H new ATOM 497 N VAL A 37 -3.430 -2.214 -8.013 1.00 25.00 N ATOM 498 CA VAL A 37 -3.961 -1.702 -9.256 1.00 25.00 C ATOM 499 C VAL A 37 -4.856 -0.534 -8.908 1.00 25.00 C ATOM 500 O VAL A 37 -5.960 -0.695 -8.384 1.00 25.00 O ATOM 501 CB VAL A 37 -4.776 -2.783 -10.004 1.00 25.00 C ATOM 502 CG1 VAL A 37 -5.291 -2.237 -11.348 1.00 25.00 C ATOM 503 CG2 VAL A 37 -3.918 -4.031 -10.245 1.00 25.00 C ATOM 0 H VAL A 37 -4.148 -2.516 -7.354 1.00 25.00 H new ATOM 0 HA VAL A 37 -3.147 -1.398 -9.913 1.00 25.00 H new ATOM 0 HB VAL A 37 -5.630 -3.055 -9.383 1.00 25.00 H new ATOM 0 HG11 VAL A 37 -5.862 -3.011 -11.860 1.00 25.00 H new ATOM 0 HG12 VAL A 37 -5.931 -1.373 -11.169 1.00 25.00 H new ATOM 0 HG13 VAL A 37 -4.445 -1.940 -11.968 1.00 25.00 H new ATOM 0 HG21 VAL A 37 -4.507 -4.781 -10.772 1.00 25.00 H new ATOM 0 HG22 VAL A 37 -3.049 -3.764 -10.846 1.00 25.00 H new ATOM 0 HG23 VAL A 37 -3.588 -4.436 -9.288 1.00 25.00 H new ATOM 513 N CYS A 38 -4.336 0.651 -9.143 1.00 25.00 N ATOM 514 CA CYS A 38 -5.078 1.874 -8.895 1.00 25.00 C ATOM 515 C CYS A 38 -6.193 2.026 -9.923 1.00 25.00 C ATOM 516 O CYS A 38 -6.068 1.589 -11.065 1.00 25.00 O ATOM 517 CB CYS A 38 -4.153 3.093 -8.969 1.00 25.00 C ATOM 518 SG CYS A 38 -2.788 3.074 -7.756 1.00 25.00 S ATOM 0 H CYS A 38 -3.395 0.797 -9.508 1.00 25.00 H new ATOM 0 HA CYS A 38 -5.507 1.815 -7.895 1.00 25.00 H new ATOM 0 HB2 CYS A 38 -3.731 3.154 -9.972 1.00 25.00 H new ATOM 0 HB3 CYS A 38 -4.746 3.995 -8.817 1.00 25.00 H new ATOM 523 N ARG A 39 -7.262 2.686 -9.510 1.00 25.00 N ATOM 524 CA ARG A 39 -8.358 3.044 -10.388 1.00 25.00 C ATOM 525 C ARG A 39 -7.985 4.417 -10.921 1.00 25.00 C ATOM 526 O ARG A 39 -6.970 4.969 -10.497 1.00 25.00 O ATOM 527 CB ARG A 39 -9.679 3.079 -9.609 1.00 25.00 C ATOM 528 CG ARG A 39 -10.087 1.699 -9.092 1.00 25.00 C ATOM 529 CD ARG A 39 -11.405 1.748 -8.325 1.00 25.00 C ATOM 530 NE ARG A 39 -11.856 0.395 -7.948 1.00 25.00 N ATOM 531 CZ ARG A 39 -11.500 -0.262 -6.846 1.00 25.00 C ATOM 532 NH1 ARG A 39 -10.694 0.253 -5.951 1.00 25.00 N ATOM 533 NH2 ARG A 39 -11.968 -1.461 -6.645 1.00 25.00 N ATOM 0 H ARG A 39 -7.393 2.990 -8.545 1.00 25.00 H new ATOM 0 HA ARG A 39 -8.507 2.326 -11.194 1.00 25.00 H new ATOM 0 HB2 ARG A 39 -9.584 3.766 -8.768 1.00 25.00 H new ATOM 0 HB3 ARG A 39 -10.467 3.471 -10.252 1.00 25.00 H new ATOM 0 HG2 ARG A 39 -10.180 1.010 -9.931 1.00 25.00 H new ATOM 0 HG3 ARG A 39 -9.303 1.308 -8.443 1.00 25.00 H new ATOM 0 HD2 ARG A 39 -11.284 2.356 -7.429 1.00 25.00 H new ATOM 0 HD3 ARG A 39 -12.167 2.230 -8.937 1.00 25.00 H new ATOM 0 HE ARG A 39 -12.496 -0.078 -8.586 1.00 25.00 H new ATOM 0 HH11 ARG A 39 -10.315 1.190 -6.085 1.00 25.00 H new ATOM 0 HH12 ARG A 39 -10.446 -0.283 -5.120 1.00 25.00 H new ATOM 0 HH21 ARG A 39 -12.598 -1.884 -7.327 1.00 25.00 H new ATOM 0 HH22 ARG A 39 -11.705 -1.977 -5.806 1.00 25.00 H new ATOM 547 N ASN A 40 -8.778 4.951 -11.842 1.00 25.00 N ATOM 548 CA ASN A 40 -8.551 6.282 -12.368 1.00 25.00 C ATOM 549 C ASN A 40 -8.485 7.292 -11.232 1.00 25.00 C ATOM 550 O ASN A 40 -7.811 8.319 -11.390 1.00 25.00 O ATOM 551 CB ASN A 40 -9.650 6.690 -13.370 1.00 25.00 C ATOM 552 CG ASN A 40 -11.012 6.874 -12.718 1.00 25.00 C ATOM 553 OD1 ASN A 40 -11.250 7.812 -11.975 1.00 25.00 O ATOM 554 ND2 ASN A 40 -11.918 5.983 -13.020 1.00 25.00 N ATOM 555 OXT ASN A 40 -9.100 7.026 -10.182 1.00 25.00 O ATOM 0 H ASN A 40 -9.588 4.475 -12.239 1.00 25.00 H new ATOM 0 HA ASN A 40 -7.599 6.271 -12.898 1.00 25.00 H new ATOM 0 HB2 ASN A 40 -9.360 7.619 -13.860 1.00 25.00 H new ATOM 0 HB3 ASN A 40 -9.725 5.930 -14.147 1.00 25.00 H new ATOM 0 HD21 ASN A 40 -12.858 6.059 -12.631 1.00 25.00 H new ATOM 0 HD22 ASN A 40 -11.686 5.211 -13.645 1.00 25.00 H new